data_AlOC-137
_audit_creation_date               2023-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C177 H121.5 Al8 N0.5 O40, 2.5(C2 H3 N)'
_chemical_formula_sum              'C182 H129 Al8 N3 O40'
_chemical_formula_weight           3213.71
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C H N O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             13
_space_group_name_H-M_alt          'P 1 2/c 1'
_space_group_name_Hall             '-P 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'

_cell_length_a                     31.0683(4)
_cell_length_b                     18.4306(2)
_cell_length_c                     29.0563(4)
_cell_angle_alpha                  90
_cell_angle_beta                   109.842(2)
_cell_angle_gamma                  90
_cell_volume                       15650.1(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      34292
_cell_measurement_temperature      100.0(4)
_cell_measurement_theta_max        55.9860
_cell_measurement_theta_min        2.0720
_shelx_estimated_absorpt_T_max     0.927
_shelx_estimated_absorpt_T_min     0.861
_exptl_absorpt_coefficient_mu      0.769
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.61124
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.364
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               6664
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0473
_diffrn_reflns_av_unetI/netI       0.0376
_diffrn_reflns_Laue_measured_fraction_full  0.869
_diffrn_reflns_Laue_measured_fraction_max  0.869
_diffrn_reflns_limit_h_max         36
_diffrn_reflns_limit_h_min         -36
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         34
_diffrn_reflns_limit_l_min         -33
_diffrn_reflns_number              71815
_diffrn_reflns_point_group_measured_fraction_full  0.869
_diffrn_reflns_point_group_measured_fraction_max  0.869
_diffrn_reflns_theta_full          52.048
_diffrn_reflns_theta_max           52.048
_diffrn_reflns_theta_min           2.084
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(4)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.869
_diffrn_measured_fraction_theta_max  0.869
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -74.00  20.00   0.50    1.00    --   -0.47 -55.00 152.00  188
  2  ω     14.00  51.00   0.50    1.00    --   -0.47  55.00 -64.00   74
  3  ω     -5.00  47.00   0.50    6.50    --   68.60 -55.00 152.00  104
  4  ω     95.00 122.00   0.50    6.50    --   68.60  55.00 -64.00   54
  5  ω   -102.00 -57.00   0.50    6.50    --  -69.54 -55.00 152.00   90
  6  ω    -91.00   3.00   0.50    6.50    --  -69.54  55.00 -64.00  188
  7  ω     -6.00  38.00   0.50    1.00    --   -0.47 -99.00  30.00   88
  8  ω     33.00  68.00   0.50    1.00    --   -0.47  57.00-180.00   70
  9  ω     10.00  67.00   0.50    6.50    --   68.60 -38.00   0.00  114
 10  ω   -140.00 -81.00   0.50    6.50    --  -69.54-125.00 -60.00  118
 11  ω   -142.00 -97.00   0.50    6.50    --  -69.54 -99.00 -60.00   90
 12  ω   -138.00 -92.00   0.50    6.50    --  -69.54-125.00  90.00   92
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0382752000
_diffrn_orient_matrix_UB_12        -0.0343222000
_diffrn_orient_matrix_UB_13        -0.0009520000
_diffrn_orient_matrix_UB_21        -0.0016147000
_diffrn_orient_matrix_UB_22        -0.0337026000
_diffrn_orient_matrix_UB_23        -0.0413867000
_diffrn_orient_matrix_UB_31        0.0251259000
_diffrn_orient_matrix_UB_32        -0.0545002000
_diffrn_orient_matrix_UB_33        0.0261915000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  17638
_reflns_number_total               23220
_reflns_odcompleteness_completeness  88.10
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       51.98
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.286
_refine_diff_density_min           -0.671
_refine_diff_density_rms           0.116
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.793
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2269
_refine_ls_number_reflns           23220
_refine_ls_number_restraints       618
_refine_ls_R_factor_all            0.1522
_refine_ls_R_factor_gt             0.1315
_refine_ls_restrained_S_all        1.875
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3821
_refine_ls_wR_factor_ref           0.4113
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C168
 1.2 with sigma of 0.02
 C186-C187
 1.3 with sigma of 0.02
 C187-C189
 1.3 with sigma of 0.02
 C156-N3
 1.1 with sigma of 0.02
3. Rigid bond restraints
 C180, C183, C182, C184, C186, C185, C187, C176, C188, C179, C178, C177, C175,
 C174, C173, C172, C171, C170
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C189, C188, C0AA, C187, C185, C186, C184, C183, C182, C180
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C155) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C160) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C164) \\sim Ueq,
Uanis(C163) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C186) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C135)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C167) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C118)
\\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C140) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C117)
\\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C114) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C139) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C169) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C190) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq,
Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C208) \\sim Ueq, Uanis(C204) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C145) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C132) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C132) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C127) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C112) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C138)
\\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C90) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C149) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C50)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C180) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C187) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C172) \\sim Ueq,
Uanis(C171) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C175) \\sim Ueq, Uanis(C185) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C189) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H39a(0.5) H39(0.5) C42(0.5) C126(0.5) H13a(0.5) H131(0.5)
 C143(0.5) H143(0.5) C145(0.5) H145(0.5) C146(0.5) H146(0.5) C147(0.5)
 H147(0.5) C148(0.5) H148(0.5) C149(0.5) H149(0.5) C150(0.5) C152(0.5) N2(0.5)
 N3(0.5) C153(0.5) C154(0.5) H15d(0.5) H15e(0.5) H15f(0.5) C155(0.5) H15a(0.5)
 H15b(0.5) H15c(0.5) C156(0.5) C169(0.5) C170(0.5) C171(0.5) H171(0.5)
 C172(0.5) H172(0.5) C173(0.5) H173(0.5) C174(0.5) C175(0.5) C176(0.5)
 H176(0.5) C177(0.5) H177(0.5) C178(0.5) H178(0.5) C179(0.5) H179(0.5)
 C180(0.5) C181(0.5) C182(0.5) H182(0.5) C183(0.5) H183(0.5) C184(0.5)
 H184(0.5) C185(0.5) C186(0.5) C187(0.5) H187(0.5) C188(0.5) H188(0.5)
 C189(0.5) H189(0.5) C190(0.5) C191(0.5) H191(0.5) C192(0.5) H192(0.5)
 C193(0.5) H193(0.5) H194(0.5) C195(0.5) C196(0.5) H196(0.5) C197(0.5)
 H197(0.5) C198(0.5) C199(0.5) H199(0.5) C200(0.5) C201(0.5) H201(0.5)
 C202(0.5) H202(0.5) C203(0.5) C204(0.5) H204(0.5) C205(0.5) H205(0.5)
 C206(0.5) H206(0.5) C207(0.5) H207(0.5) C208(0.5) H208(0.5) C0AA(0.5) H0AA(0.5)
6.a Riding coordinates:
 C144(H14a,H14b,H14c)
6.b Aromatic/amide H refined with riding coordinates:
 O1(H1), O3(H3), O6(H6), O10(H10), O11(H11), O14(H14), O17(H17), O19(H19),
 C3(H3a), C12(H12), C13(H13), C15(H15), C17(H17a), C21(H21), C33(H33), C34(H34),
  C35(H35), C39(H39a), C39(H39), C41(H41), C44(H44), C110(H110), C55(H55),
 C64(H64), C102(H102), C139(H139), C62(H62), C135(H135), C47(H47), C54(H54),
 C57(H57), C58(H58), C59(H59), C61(H61), C63(H63), C65(H65), C66(H66), C68(H68),
  C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C77(H77), C79(H79), C80(H80), C81(H81), C86(H86), C87(H87), C88(H88), C89(H89),
  C90(H90), C91(H91), C92(H92), C94(H94), C95(H95), C96(H96), C97(H97),
 C98(H98), C99(H99), C100(H100), C101(H101), C103(H103), C104(H104), C105(H105),
  C106(H106), C107(H107), C108(H108), C112(H112), C113(H113), C114(H114),
 C116(H116), C117(H117), C118(H118), C119(H119), C120(H120), C121(H121),
 C123(H123), C124(H124), C125(H125), C127(H127), C128(H128), C129(H129),
 C130(H130), C131(H13a), C131(H131), C132(H132), C133(H133), C134(H134),
 C136(H136), C137(H137), C138(H138), C140(H140), C141(H141), C142(H142),
 C143(H143), C145(H145), C146(H146), C147(H147), C148(H148), C149(H149),
 C151(H151), C157(H157), C158(H158), C159(H159), C160(H160), C164(H164),
 C165(H165), C166(H166), C171(H171), C172(H172), C173(H173), C176(H176),
 C177(H177), C178(H178), C179(H179), C182(H182), C183(H183), C184(H184),
 C187(H187), C188(H188), C189(H189), C191(H191), C192(H192), C193(H193),
 C194(H194), C196(H196), C197(H197), C199(H199), C201(H201), C202(H202),
 C204(H204), C205(H205), C206(H206), C207(H207), C208(H208), C0AA(H0AA)
6.c Fitted hexagon refined as free rotating group:
 C190(C191,C192,C193,C194,C195)
6.d Naphthalene refined as free rotating group:
 C46(C110,C55,C64,C109,C53,C102,C139,C62,C135), C157(C158,C159,C160,C161,C162,
 C163,C164,C165,C166), C170(C171,C172,C173,C174,C175,C176,C177,C178,C179)
6.e Idealised Me refined as rotating group:
 C154(H15d,H15e,H15f), C155(H15a,H15b,H15c), C167(H16a,H16b,H16c)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Al1 Al 0.12418(5) 0.32309(7) 0.37276(5) 0.0417(4) Uani 1 1 d . . . . .
 Al2 Al 0.25206(5) 0.55027(10) 0.50266(5) 0.0508(4) Uani 1 1 d . . . . .
 Al3 Al 0.16493(5) 0.48660(8) 0.41066(5) 0.0511(4) Uani 1 1 d . . . . .
 Al4 Al 0.15218(6) 0.15247(9) 0.40381(6) 0.0555(4) Uani 1 1 d . . . . .
 Al5 Al 0.32202(6) 0.13605(11) 0.58238(6) 0.0662(5) Uani 1 1 d . . . . .
 Al6 Al 0.36546(6) 0.29739(13) 0.62159(6) 0.0742(6) Uani 1 1 d . . . . .
 Al7 Al 0.33757(6) 0.46651(12) 0.58763(6) 0.0702(6) Uani 1 1 d . . . . .
 Al8 Al 0.23206(9) 0.07086(11) 0.49363(6) 0.0832(7) Uani 1 1 d . . . . .
 O1 O 0.14934(11) 0.25012(18) 0.41772(11) 0.0468(8) Uani 1 1 d . . . . .
 H1 H 0.1620 0.2641 0.4511 0.056 Uiso 1 1 calc R . . . .
 O2 O 0.26819(10) 0.55651(17) 0.44539(12) 0.0447(7) Uani 1 1 d . . . . .
 O3 O 0.17120(11) 0.38741(18) 0.40157(12) 0.0463(8) Uani 1 1 d . . . . .
 H3 H 0.2014 0.3683 0.4128 0.056 Uiso 1 1 calc R . . . .
 O4 O 0.09597(12) 0.39035(18) 0.32221(12) 0.0510(8) Uani 1 1 d . . . . .
 O5 O 0.09189(11) 0.35857(19) 0.41314(14) 0.0520(8) Uani 1 1 d . . . . .
 O6 O 0.20617(11) 0.4838(2) 0.47334(12) 0.0528(9) Uani 1 1 d . . . . .
 H6 H 0.2037 0.4437 0.4929 0.063 Uiso 1 1 calc R . . . .
 O7 O 0.07159(12) 0.26748(19) 0.34216(12) 0.0565(9) Uani 1 1 d . . . . .
 O8 O 0.15541(13) 0.28779(19) 0.33129(13) 0.0553(9) Uani 1 1 d . . . . .
 O9 O 0.21031(12) 0.62837(19) 0.48276(14) 0.0550(9) Uani 1 1 d . . . . .
 O10 O 0.32409(12) 0.3698(2) 0.59492(13) 0.0648(11) Uani 1 1 d . . . . .
 H10 H 0.2927 0.3566 0.5837 0.078 Uiso 1 1 calc R . . . .
 O11 O 0.29380(12) 0.4759(2) 0.52660(13) 0.0573(9) Uani 1 1 d . . . . .
 H11 H 0.2924 0.4375 0.5044 0.069 Uiso 1 1 calc R . . . .
 O12 O 0.12375(14) 0.49939(18) 0.34543(13) 0.0616(10) Uani 1 1 d . . . . .
 O13 O 0.29804(12) 0.6220(2) 0.52928(14) 0.0609(10) Uani 1 1 d . . . . .
 O14 O 0.26190(13) 0.1389(2) 0.54044(13) 0.0567(9) Uani 1 1 d . . . . .
 H14 H 0.2444 0.1799 0.5433 0.068 Uiso 1 1 calc R . . . .
 O15 O 0.30392(12) 0.1584(2) 0.63694(13) 0.0589(9) Uani 1 1 d . . . . .
 O16 O 0.11535(13) 0.4707(2) 0.43333(15) 0.0645(11) Uani 1 1 d . . . . .
 O17 O 0.33384(12) 0.2326(2) 0.57369(13) 0.0654(11) Uani 1 1 d . . . . .
 H17 H 0.3224 0.2506 0.5411 0.078 Uiso 1 1 calc R . . . .
 O18 O 0.21209(14) 0.5058(2) 0.38435(13) 0.0612(10) Uani 1 1 d . . . . .
 O19 O 0.21120(14) 0.1431(2) 0.44733(13) 0.0626(10) Uani 1 1 d . . . . .
 H19 H 0.2328 0.1787 0.4457 0.075 Uiso 1 1 calc R . . . .
 O20 O 0.17512(15) 0.1737(2) 0.35276(13) 0.0644(10) Uani 1 1 d . . . . .
 O21 O 0.33245(14) 0.2666(3) 0.66253(14) 0.0718(11) Uani 1 1 d . . . . .
 O22 O 0.17958(18) 0.0747(2) 0.51291(15) 0.0789(14) Uani 1 1 d . . . . .
 O23 O 0.09167(14) 0.1538(2) 0.35891(17) 0.0730(12) Uani 1 1 d . . . . .
 O24 O 0.15614(16) 0.5868(2) 0.41658(15) 0.0721(12) Uani 1 1 d . . . . .
 O25 O 0.23646(13) 0.5493(3) 0.56007(14) 0.0715(12) Uani 1 1 d . . . . .
 O26 O 0.15129(16) 0.0542(2) 0.38540(17) 0.0807(14) Uani 1 1 d . . . . .
 O27 O 0.38309(16) 0.4405(3) 0.56140(16) 0.0811(14) Uani 1 1 d . . . . .
 O28 O 0.29398(18) 0.4937(3) 0.61742(15) 0.0781(13) Uani 1 1 d . . . . .
 O29 O 0.31445(17) 0.0369(3) 0.59494(16) 0.0810(13) Uani 1 1 d . . . . .
 O30 O 0.38065(15) 0.4692(3) 0.65149(15) 0.0884(15) Uani 1 1 d . . . . .
 O31 O 0.39870(17) 0.3559(4) 0.67568(17) 0.0987(19) Uani 1 1 d . . . . .
 O32 O 0.35549(18) 0.5631(3) 0.58513(17) 0.0940(17) Uani 1 1 d . . . . .
 O33 O 0.12589(17) 0.1248(3) 0.45208(19) 0.0882(15) Uani 1 1 d . . . . .
 C1 C 0.10134(16) 0.4551(3) 0.31416(17) 0.0442(11) Uani 1 1 d . . . . .
 O34 O 0.38323(17) 0.1219(3) 0.62367(18) 0.0934(16) Uani 1 1 d . . . . .
 C2 C 0.25043(17) 0.5330(3) 0.40205(18) 0.0470(11) Uani 1 1 d . . . . .
 O35 O 0.40214(14) 0.3266(3) 0.58341(18) 0.0934(17) Uani 1 1 d . . . . .
 C3 C 0.04367(15) 0.4368(3) 0.23357(17) 0.0435(10) Uani 1 1 d . . . . .
 H3A H 0.0389 0.3909 0.2459 0.052 Uiso 1 1 calc R . . . .
 O36 O 0.3433(2) 0.1074(4) 0.5304(2) 0.1063(19) Uani 1 1 d . . . . .
 C4 C 0.06172(19) 0.2018(3) 0.34238(16) 0.0501(12) Uani 1 1 d . . . . .
 O37 O 0.41197(17) 0.2283(5) 0.6485(2) 0.111(2) Uani 1 1 d . . . . .
 C5 C 0.01309(18) 0.1815(3) 0.31874(17) 0.0507(12) Uani 1 1 d . . . . .
 C6 C 0.1752(2) 0.2302(3) 0.32784(19) 0.0576(13) Uani 1 1 d . . . . .
 C7 C 0.07727(17) 0.4815(2) 0.26279(18) 0.0448(11) Uani 1 1 d . . . . .
 C8 C 0.09271(16) 0.4166(3) 0.43652(17) 0.0482(12) Uani 1 1 d . . . . .
 O38 O 0.2007(3) -0.0020(3) 0.4470(2) 0.140(3) Uani 1 1 d . . . . .
 C9 C 0.17250(19) 0.6337(3) 0.4495(2) 0.0544(13) Uani 1 1 d . . . . .
 C10 C 0.30934(19) 0.2127(3) 0.66414(19) 0.0569(13) Uani 1 1 d . . . . .
 C11 C 0.2545(2) 0.5196(4) 0.6013(2) 0.0735(19) Uani 1 1 d . . . . .
 C12 C -0.01752(18) 0.2383(3) 0.29973(19) 0.0598(14) Uani 1 1 d . . . . .
 H12 H -0.0067 0.2869 0.3037 0.072 Uiso 1 1 calc R . . . .
 C13 C -0.0812(2) 0.1590(4) 0.2696(2) 0.0671(16) Uani 1 1 d . . . . .
 H13 H -0.1131 0.1517 0.2538 0.080 Uiso 1 1 calc R . . . .
 C14 C 0.1454(2) 0.7010(3) 0.4490(2) 0.0599(14) Uani 1 1 d . . . . .
 O39 O 0.2522(3) -0.0072(2) 0.53891(18) 0.138(3) Uani 1 1 d . . . . .
 C15 C 0.0163(2) 0.4568(3) 0.1863(2) 0.0642(15) Uani 1 1 d . . . . .
 H15 H -0.0078 0.4262 0.1674 0.077 Uiso 1 1 calc R . . . .
 C16 C 0.0876(2) 0.5481(3) 0.2436(2) 0.0543(13) Uani 1 1 d . . . . .
 C17 C -0.0639(2) 0.2246(4) 0.2749(2) 0.0679(16) Uani 1 1 d . . . . .
 H17A H -0.0836 0.2643 0.2615 0.082 Uiso 1 1 calc R . . . .
 C18 C -0.0045(2) 0.1090(3) 0.3132(2) 0.0592(14) Uani 1 1 d . . . . .
 C19 C -0.0515(3) 0.0988(4) 0.2876(2) 0.079(2) Uani 1 1 d . . . . .
 C20 C 0.2783(2) 0.5370(3) 0.3689(2) 0.0629(15) Uani 1 1 d . . . . .
 C21 C 0.1252(2) 0.5959(3) 0.2698(2) 0.0674(16) Uani 1 1 d . . . . .
 H21 H 0.1432 0.5861 0.3029 0.081 Uiso 1 1 calc R . . . .
 C22 C 0.2872(2) 0.2128(3) 0.7022(2) 0.0662(15) Uani 1 1 d . . . . .
 C23 C 0.1724(2) -0.0016(3) 0.4055(2) 0.0692(16) Uani 1 1 d . . . . .
 C24 C 0.1390(3) 0.0921(3) 0.4912(2) 0.0682(16) Uani 1 1 d . . . . .
 C25 C 0.3661(2) 0.6869(4) 0.5665(2) 0.0702(17) Uani 1 1 d . . . . .
 C26 C 0.0613(3) 0.5679(3) 0.1947(2) 0.0685(16) Uani 1 1 d . . . . .
 C27 C 0.40809(19) 0.6971(4) 0.6063(3) 0.0710(18) Uani 1 1 d . . . . .
 C28 C 0.1726(2) -0.1994(3) 0.3621(2) 0.0666(16) Uani 1 1 d . . . . .
 C29 C 0.1883(2) -0.1328(3) 0.3897(2) 0.0611(14) Uani 1 1 d . . . . .
 C30 C 0.3210(2) 0.5740(4) 0.3802(3) 0.0690(16) Uani 1 1 d . . . . .
 C31 C 0.3376(2) 0.6205(4) 0.5599(2) 0.0672(17) Uani 1 1 d . . . . .
 O40 O 0.2844(3) 0.0536(5) 0.4748(2) 0.159(4) Uani 1 1 d . . . . .
 C32 C 0.3982(2) 0.4219(7) 0.6839(2) 0.096(3) Uani 1 1 d . . . . .
 C33 C 0.2006(3) -0.2612(3) 0.3733(3) 0.0722(18) Uani 1 1 d . . . . .
 H33 H 0.1897 -0.3046 0.3556 0.087 Uiso 1 1 calc R . . . .
 C34 C 0.0250(3) 0.5210(4) 0.1678(2) 0.079(2) Uani 1 1 d . . . . .
 H34 H 0.0061 0.5350 0.1358 0.095 Uiso 1 1 calc R . . . .
 C35 C 0.1015(3) 0.8295(4) 0.4582(4) 0.089(2) Uani 1 1 d . . . . .
 H35 H 0.0863 0.8727 0.4618 0.106 Uiso 1 1 calc R . . . .
 C36 C 0.0801(3) 0.7814(4) 0.4205(4) 0.090(2) Uani 1 1 d . . . . .
 C37 C 0.1919(3) 0.5603(6) 0.6322(3) 0.094(3) Uani 1 1 d . . . . .
 C38 C 0.1020(3) 0.0741(4) 0.5125(3) 0.087(2) Uani 1 1 d . . . . .
 C39 C 0.2692(3) -0.1422(4) 0.5758(3) 0.0791(19) Uani 1 1 d . . . . .
 H39A H 0.2490 -0.1332 0.5435 0.095 Uiso 0.5 1 calc R . P A 2
 H39 H 0.2424 -0.1320 0.5487 0.095 Uiso 0.5 1 calc R . P B 1
 C40 C 0.3419(3) 0.5749(5) 0.3443(4) 0.095(2) Uani 1 1 d . . . . .
 C41 C 0.1646(3) 0.7508(4) 0.4847(3) 0.083(2) Uani 1 1 d . . . . .
 H41 H 0.1942 0.7418 0.5078 0.099 Uiso 1 1 calc R . . . .
 C42 C 0.2877(5) -0.0949(11) 0.6006(7) 0.051(4) Uani 0.5 1 d . U P C 2
 C43 C 0.1013(2) 0.7176(3) 0.4141(3) 0.0741(18) Uani 1 1 d . . . . .
 C44 C 0.1343(3) 0.6554(4) 0.2460(3) 0.0798(19) Uani 1 1 d . . . . .
 H44 H 0.1599 0.6850 0.2627 0.096 Uiso 1 1 calc R . . . .
 C45 C 0.1614(3) -0.0702(3) 0.3767(2) 0.0748(18) Uani 1 1 d . . . . .
 C46 C 0.06332(13) 0.4122(2) 0.46963(15) 0.089(2) Uani 1 1 d . U . . .
 C110 C 0.07577(17) 0.4652(3) 0.50580(18) 0.113(3) Uani 1 1 d G U . . .
 H110 H 0.0991 0.4991 0.5068 0.135 Uiso 1 1 calc R . . . .
 C55 C 0.0541(2) 0.4686(3) 0.54043(17) 0.133(4) Uani 1 1 d G U . . .
 H55 H 0.0626 0.5048 0.5652 0.160 Uiso 1 1 calc R . . . .
 C64 C 0.0199(2) 0.4190(3) 0.53889(17) 0.133(4) Uani 1 1 d G U . . .
 H64 H 0.0051 0.4213 0.5626 0.160 Uiso 1 1 calc R . . . .
 C109 C 0.00745(14) 0.3660(3) 0.50272(16) 0.132(4) Uani 1 1 d G U . . .
 C53 C 0.02916(11) 0.3626(2) 0.46809(13) 0.103(3) Uani 1 1 d G U . . .
 C102 C 0.01670(15) 0.3096(3) 0.43192(17) 0.127(4) Uani 1 1 d G . . . .
 H102 H 0.0315 0.3073 0.4083 0.153 Uiso 1 1 calc R . . . .
 C139 C -0.01746(18) 0.2600(3) 0.4304(2) 0.146(4) Uani 1 1 d G U . . .
 H139 H -0.0260 0.2238 0.4057 0.175 Uiso 1 1 calc R . . . .
 C62 C -0.03917(17) 0.2634(3) 0.4650(3) 0.219(9) Uani 1 1 d G . . . .
 H62 H -0.0625 0.2295 0.4640 0.263 Uiso 1 1 calc R . . . .
 C135 C -0.02672(17) 0.3164(3) 0.5012(2) 0.113(3) Uani 1 1 d G U . . .
 H135 H -0.0416 0.3187 0.5249 0.135 Uiso 1 1 calc R . . . .
 C47 C 0.1447(4) -0.0298(3) 0.5640(3) 0.098(3) Uani 1 1 d . . . . .
 H47 H 0.1696 -0.0240 0.5523 0.117 Uiso 1 1 calc R . . . .
 C48 C 0.4331(2) 0.7602(4) 0.6079(3) 0.0766(19) Uani 1 1 d . . . . .
 C49 C 0.2264(3) 0.5142(6) 0.6332(3) 0.097(3) Uani 1 1 d . . . . .
 C50 C 0.2852(3) -0.0144(4) 0.5762(2) 0.093(2) Uani 1 1 d . U . . .
 C51 C 0.4332(3) 0.3826(5) 0.5278(3) 0.089(2) Uani 1 1 d . U . . .
 C52 C 0.4046(2) 0.3836(6) 0.5602(2) 0.084(2) Uani 1 1 d . . . . .
 C54 C 0.3120(3) -0.2272(4) 0.6352(3) 0.083(2) Uani 1 1 d . . . . .
 H54 H 0.3161 -0.2753 0.6477 0.100 Uiso 1 1 calc R . . . .
 C56 C 0.4162(3) 0.1615(9) 0.6434(3) 0.120(5) Uani 1 1 d . . . . .
 C57 C 0.2503(3) 0.2203(5) 0.7789(3) 0.100(3) Uani 1 1 d . . . . .
 H57 H 0.2445 0.2111 0.8084 0.120 Uiso 1 1 calc R . . . .
 C58 C 0.1112(6) -0.0943(5) 0.6155(3) 0.137(5) Uani 1 1 d . . . . .
 H58 H 0.1130 -0.1321 0.6383 0.164 Uiso 1 1 calc R . . . .
 C59 C 0.0227(3) 0.0460(3) 0.3313(3) 0.098(3) Uani 1 1 d . . . . .
 H59 H 0.0544 0.0517 0.3489 0.117 Uiso 1 1 calc R . . . .
 C60 C 0.1086(4) 0.0153(4) 0.5487(3) 0.099(3) Uani 1 1 d . . . . .
 C61 C 0.1178(3) -0.0724(5) 0.3397(3) 0.090(2) Uani 1 1 d . . . . .
 H61 H 0.0994 -0.0299 0.3309 0.108 Uiso 1 1 calc R . . . .
 C63 C 0.4264(2) 0.6463(4) 0.6458(3) 0.088(2) Uani 1 1 d . . . . .
 H63 H 0.4106 0.6023 0.6458 0.106 Uiso 1 1 calc R . . . .
 C65 C 0.1274(3) -0.1994(4) 0.3256(3) 0.093(2) Uani 1 1 d . . . . .
 H65 H 0.1157 -0.2428 0.3082 0.112 Uiso 1 1 calc R . . . .
 C66 C 0.0718(3) 0.6307(4) 0.1740(3) 0.088(2) Uani 1 1 d . . . . .
 H66 H 0.0533 0.6437 0.1418 0.106 Uiso 1 1 calc R . . . .
 C67 C 0.4213(2) 0.4485(6) 0.7351(3) 0.094(2) Uani 1 1 d . U . . .
 C68 C 0.4150(3) 0.8133(5) 0.5719(4) 0.114(3) Uani 1 1 d . . . . .
 H68 H 0.4309 0.8579 0.5744 0.137 Uiso 1 1 calc R . . . .
 C69 C 0.2309(3) -0.1366(4) 0.4258(3) 0.100(3) Uani 1 1 d . . . . .
 H69 H 0.2416 -0.0970 0.4476 0.120 Uiso 1 1 calc R . . . .
 C70 C 0.2410(3) 0.1819(4) 0.6935(3) 0.085(2) Uani 1 1 d . . . . .
 C71 C 0.1416(4) 0.8155(5) 0.4881(3) 0.103(3) Uani 1 1 d . . . . .
 H71 H 0.1563 0.8495 0.5131 0.124 Uiso 1 1 calc R . . . .
 C72 C 0.3526(3) 0.7371(4) 0.5321(3) 0.104(3) Uani 1 1 d . . . . .
 H72 H 0.3260 0.7277 0.5046 0.124 Uiso 1 1 calc R . . . .
 C73 C 0.2768(3) -0.2128(5) 0.5941(3) 0.095(2) Uani 1 1 d . . . . .
 H73 H 0.2570 -0.2509 0.5774 0.114 Uiso 1 1 calc R . . . .
 C74 C 0.1712(3) 0.1209(4) 0.6477(3) 0.094(2) Uani 1 1 d . . . . .
 H74 H 0.1529 0.0998 0.6176 0.113 Uiso 1 1 calc R . . . .
 C75 C 0.1020(3) -0.1399(5) 0.3159(3) 0.103(3) Uani 1 1 d . . . . .
 H75 H 0.0721 -0.1423 0.2922 0.124 Uiso 1 1 calc R . . . .
 C76 C 0.2402(3) -0.2617(4) 0.4064(4) 0.095(2) Uani 1 1 d . . . . .
 H76 H 0.2574 -0.3054 0.4144 0.114 Uiso 1 1 calc R . . . .
 C77 C 0.4829(3) 0.4293(7) 0.8132(3) 0.116(3) Uani 1 1 d . U . . .
 H77 H 0.5077 0.4014 0.8337 0.139 Uiso 1 1 calc R . . . .
 C78 C 0.2234(3) 0.1869(4) 0.7327(3) 0.094(2) Uani 1 1 d . . . . .
 C79 C 0.1077(4) 0.6738(4) 0.1987(3) 0.100(3) Uani 1 1 d . . . . .
 H79 H 0.1144 0.7161 0.1837 0.120 Uiso 1 1 calc R . . . .
 C80 C 0.0768(3) 0.6708(5) 0.3728(3) 0.104(3) Uani 1 1 d . . . . .
 H80 H 0.0899 0.6262 0.3679 0.125 Uiso 1 1 calc R . . . .
 C81 C 0.2147(3) 0.1470(4) 0.6518(3) 0.088(2) Uani 1 1 d . . . . .
 H81 H 0.2260 0.1404 0.6256 0.105 Uiso 1 1 calc R . . . .
 C82 C 0.0690(5) 0.0065(5) 0.5658(3) 0.114(3) Uani 1 1 d . . . . .
 C83 C 0.4089(3) 0.5192(6) 0.7529(3) 0.107(3) Uani 1 1 d . U . . .
 C84 C 0.1661(3) 0.5474(6) 0.6629(4) 0.108(3) Uani 1 1 d . U . . .
 C85 C 0.3420(4) -0.1746(5) 0.6593(3) 0.107(3) Uani 1 1 d . . . . .
 C86 C -0.0699(3) 0.0254(4) 0.2803(4) 0.107(3) Uani 1 1 d . . . . .
 H86 H -0.1016 0.0174 0.2637 0.129 Uiso 1 1 calc R . . . .
 C87 C 0.1456(5) -0.0843(4) 0.5967(3) 0.120(4) Uani 1 1 d . . . . .
 H87 H 0.1711 -0.1163 0.6065 0.144 Uiso 1 1 calc R . . . .
 C88 C 0.3754(4) 0.8035(6) 0.5337(3) 0.126(4) Uani 1 1 d . . . . .
 H88 H 0.3638 0.8396 0.5093 0.151 Uiso 1 1 calc R . . . .
 C89 C 0.2591(3) 0.5043(5) 0.3245(3) 0.104(3) Uani 1 1 d . . . . .
 H89 H 0.2310 0.4789 0.3167 0.124 Uiso 1 1 calc R . . . .
 C90 C 0.4554(2) 0.4037(6) 0.7646(3) 0.102(3) Uani 1 1 d . U . . .
 H90 H 0.4607 0.3572 0.7534 0.123 Uiso 1 1 calc R . . . .
 C91 C 0.0633(3) 0.1171(6) 0.4992(4) 0.112(3) Uani 1 1 d . . . . .
 H91 H 0.0607 0.1551 0.4764 0.135 Uiso 1 1 calc R . . . .
 C92 C 0.4742(3) 0.7736(5) 0.6457(5) 0.121(4) Uani 1 1 d . . . . .
 H92 H 0.4905 0.8173 0.6459 0.146 Uiso 1 1 calc R . . . .
 C93 C 0.4620(3) 0.3326(7) 0.5271(4) 0.115(3) Uani 1 1 d . U . . .
 C94 C 0.2579(4) -0.1978(4) 0.4304(4) 0.118(3) Uani 1 1 d . U . . .
 H94 H 0.2892 -0.1958 0.4505 0.142 Uiso 1 1 calc R . . . .
 C95 C 0.0348(4) 0.7999(6) 0.3865(5) 0.134(4) Uani 1 1 d . . . . .
 H95 H 0.0201 0.8426 0.3920 0.161 Uiso 1 1 calc R . . . .
 C96 C 0.1311(4) 0.5908(7) 0.6639(4) 0.118(3) Uani 1 1 d . U . . .
 H96 H 0.1120 0.5765 0.6818 0.141 Uiso 1 1 calc R . . . .
 C97 C 0.0749(6) -0.0496(7) 0.6012(4) 0.142(5) Uani 1 1 d . . . . .
 H97 H 0.0518 -0.0558 0.6154 0.171 Uiso 1 1 calc R . . . .
 C98 C 0.1549(3) 0.1244(5) 0.6833(4) 0.115(3) Uani 1 1 d . . . . .
 H98 H 0.1257 0.1044 0.6794 0.138 Uiso 1 1 calc R . . . .
 C99 C 0.1810(3) 0.6255(6) 0.6038(4) 0.117(3) Uani 1 1 d . U . . .
 H99 H 0.1972 0.6348 0.5819 0.140 Uiso 1 1 calc R . . . .
 C100 C 0.2827(5) 0.2634(7) 0.7772(4) 0.157(5) Uani 1 1 d . . . . .
 H100 H 0.2940 0.2993 0.8018 0.188 Uiso 1 1 calc R . . . .
 C101 C 0.1807(4) 0.1580(5) 0.7279(4) 0.114(3) Uani 1 1 d . . . . .
 H101 H 0.1691 0.1607 0.7542 0.136 Uiso 1 1 calc R . . . .
 C103 C 0.3842(3) 0.6119(6) 0.3529(4) 0.111(3) Uani 1 1 d . . . . .
 H103 H 0.3988 0.6105 0.3290 0.134 Uiso 1 1 calc R . . . .
 C104 C 0.3425(3) 0.6123(6) 0.4240(4) 0.119(3) Uani 1 1 d . . . . .
 H104 H 0.3310 0.6105 0.4504 0.143 Uiso 1 1 calc R . . . .
 C105 C 0.3013(4) 0.2580(6) 0.7401(3) 0.135(4) Uani 1 1 d . . . . .
 H105 H 0.3261 0.2892 0.7420 0.162 Uiso 1 1 calc R . . . .
 C106 C -0.0420(4) -0.0302(6) 0.2970(5) 0.143(4) Uani 1 1 d . . . . .
 H106 H -0.0541 -0.0779 0.2902 0.171 Uiso 1 1 calc R . . . .
 N1 N 0.2944(5) 0.3720(6) 0.4474(5) 0.183(5) Uani 1 1 d . . . . .
 C107 C 0.1740(4) 0.4850(8) 0.6910(5) 0.140(4) Uani 1 1 d . U . . .
 H107 H 0.1581 0.4776 0.7133 0.169 Uiso 1 1 calc R . . . .
 C108 C 0.3207(5) 0.5380(9) 0.3007(4) 0.157(5) Uani 1 1 d . . . . .
 H108 H 0.3359 0.5343 0.2774 0.189 Uiso 1 1 calc R . . . .
 C111 C 0.4866(4) 0.3365(8) 0.4915(4) 0.124(3) Uani 1 1 d . U . . .
 C112 C 0.3702(4) 0.5560(6) 0.7261(4) 0.118(3) Uani 1 1 d . U . . .
 H112 H 0.3510 0.5390 0.6951 0.142 Uiso 1 1 calc R . . . .
 C113 C 0.4720(4) 0.4938(8) 0.8282(4) 0.135(4) Uani 1 1 d . U . . .
 H113 H 0.4905 0.5088 0.8601 0.162 Uiso 1 1 calc R . . . .
 C114 C 0.4808(5) 0.3948(9) 0.4617(6) 0.163(5) Uani 1 1 d . U . . .
 H114 H 0.4970 0.3982 0.4393 0.195 Uiso 1 1 calc R . . . .
 C115 C 0.4360(4) 0.5430(8) 0.8021(4) 0.138(4) Uani 1 1 d . U . . .
 C116 C 0.0044(4) -0.0222(4) 0.3242(5) 0.144(5) Uani 1 1 d . . . . .
 H116 H 0.0229 -0.0634 0.3374 0.172 Uiso 1 1 calc R . . . .
 C117 C 0.4288(4) 0.4416(7) 0.4962(4) 0.132(4) Uani 1 1 d . U . . .
 H117 H 0.4084 0.4790 0.4979 0.159 Uiso 1 1 calc R . . . .
 C118 C 0.4735(3) 0.2707(6) 0.5578(4) 0.116(3) Uani 1 1 d . U . . .
 H118 H 0.4582 0.2640 0.5808 0.139 Uiso 1 1 calc R . . . .
 C119 C 0.4908(3) 0.7259(5) 0.6813(5) 0.145(5) Uani 1 1 d . . . . .
 H119 H 0.5194 0.7348 0.7062 0.174 Uiso 1 1 calc R . . . .
 C120 C 0.4658(4) 0.6603(5) 0.6828(4) 0.149(5) Uani 1 1 d . . . . .
 H120 H 0.4769 0.6274 0.7095 0.179 Uiso 1 1 calc R . . . .
 C121 C 0.4026(4) 0.6474(7) 0.3933(5) 0.140(4) Uani 1 1 d . U . . .
 H121 H 0.4313 0.6708 0.4002 0.168 Uiso 1 1 calc R . . . .
 C122 C 0.3104(5) 0.3680(7) 0.4161(5) 0.146(5) Uani 1 1 d . . . . .
 C123 C 0.4505(5) 0.4506(8) 0.4640(4) 0.146(4) Uani 1 1 d . U . . .
 H123 H 0.4458 0.4924 0.4438 0.175 Uiso 1 1 calc R . . . .
 C124 C 0.0355(4) 0.6912(7) 0.3420(5) 0.154(5) Uani 1 1 d . . . . .
 H124 H 0.0199 0.6608 0.3151 0.184 Uiso 1 1 calc R . . . .
 C125 C 0.0316(5) 0.0541(8) 0.5518(5) 0.145(4) Uani 1 1 d . . . . .
 H125 H 0.0084 0.0497 0.5662 0.174 Uiso 1 1 calc R . . . .
 C126 C 0.3226(5) -0.1092(8) 0.6486(5) 0.070(4) Uani 0.5 1 d . U P C 2
 C127 C 0.2348(4) 0.4526(7) 0.6623(4) 0.131(4) Uani 1 1 d . U . . .
 H127 H 0.2609 0.4236 0.6655 0.158 Uiso 1 1 calc R . . . .
 C128 C 0.1235(5) 0.6543(9) 0.6394(6) 0.158(5) Uani 1 1 d . U . . .
 H128 H 0.1013 0.6868 0.6434 0.190 Uiso 1 1 calc R . . . .
 C129 C 0.0140(4) 0.7593(8) 0.3488(7) 0.172(6) Uani 1 1 d . . . . .
 H129 H -0.0147 0.7737 0.3260 0.206 Uiso 1 1 calc R . . . .
 C130 C 0.3601(5) 0.6217(7) 0.7471(5) 0.144(4) Uani 1 1 d . U . . .
 H130 H 0.3345 0.6501 0.7287 0.173 Uiso 1 1 calc R . . . .
 C131 C 0.3815(4) -0.1937(6) 0.6997(4) 0.137(4) Uani 1 1 d . U . . .
 H13A H 0.3936 -0.2415 0.7026 0.165 Uiso 0.5 1 calc R . P D 2
 H131 H 0.3816 -0.2349 0.7194 0.165 Uiso 0.5 1 calc R . P E 1
 C132 C 0.2049(5) 0.4328(10) 0.6870(6) 0.180(5) Uani 1 1 d . U . . .
 H132 H 0.2056 0.3856 0.7005 0.216 Uiso 1 1 calc R . . . .
 C133 C 0.0282(4) 0.1072(7) 0.5175(5) 0.142(4) Uani 1 1 d . . . . .
 H133 H 0.0018 0.1369 0.5064 0.171 Uiso 1 1 calc R . . . .
 C134 C 0.1492(5) 0.6751(8) 0.6059(5) 0.154(4) Uani 1 1 d . U . . .
 H134 H 0.1437 0.7191 0.5877 0.185 Uiso 1 1 calc R . . . .
 C136 C 0.2818(5) 0.5093(10) 0.2911(6) 0.186(7) Uani 1 1 d . . . . .
 H136 H 0.2673 0.4900 0.2593 0.223 Uiso 1 1 calc R . . . .
 C137 C 0.3787(4) 0.6505(8) 0.4271(6) 0.157(4) Uani 1 1 d . U . . .
 H137 H 0.3900 0.6827 0.4540 0.189 Uiso 1 1 calc R . . . .
 C138 C 0.4238(5) 0.6076(8) 0.8196(5) 0.147(4) Uani 1 1 d . U . . .
 H138 H 0.4421 0.6257 0.8507 0.176 Uiso 1 1 calc R . . . .
 C140 C 0.5145(4) 0.2820(9) 0.4875(5) 0.147(4) Uani 1 1 d . U . . .
 H140 H 0.5270 0.2838 0.4619 0.177 Uiso 1 1 calc R . . . .
 C141 C 0.5033(4) 0.2228(8) 0.5565(5) 0.150(4) Uani 1 1 d . U . . .
 H141 H 0.5117 0.1850 0.5801 0.180 Uiso 1 1 calc R . . . .
 C142 C 0.5245(5) 0.2274(9) 0.5175(6) 0.159(5) Uani 1 1 d . U . . .
 H142 H 0.5451 0.1909 0.5147 0.191 Uiso 1 1 calc R . . . .
 C143 C 0.3868(5) -0.0481(7) 0.6567(6) 0.080(4) Uani 0.5 1 d . . P C 1
 H143 H 0.3857 0.0005 0.6454 0.096 Uiso 0.5 1 calc R . P C 1
 C144 C 0.3373(6) 0.3634(11) 0.3854(7) 0.229(9) Uani 1 1 d . . . . .
 H14A H 0.3339 0.3157 0.3696 0.343 Uiso 1 1 d R . . . .
 H14B H 0.3694 0.3713 0.4051 0.343 Uiso 1 1 d R . . . .
 H14C H 0.3272 0.4012 0.3603 0.343 Uiso 1 1 d R . . . .
 C145 C 0.3522(6) -0.0568(8) 0.6769(6) 0.094(4) Uani 0.5 1 d . U P C 2
 H145 H 0.3479 -0.0076 0.6665 0.113 Uiso 0.5 1 calc R . P C 2
 C146 C 0.4010(6) -0.1446(8) 0.7326(6) 0.093(5) Uani 0.5 1 d . . P C 2
 H146 H 0.4229 -0.1568 0.7635 0.112 Uiso 0.5 1 calc R . P C 2
 C147 C 0.4239(5) -0.0731(8) 0.6883(5) 0.081(4) Uani 0.5 1 d . . P C 1
 H147 H 0.4502 -0.0427 0.6964 0.098 Uiso 0.5 1 calc R . P C 1
 C148 C 0.4292(6) -0.1394(10) 0.7113(10) 0.122(7) Uani 0.5 1 d . . P C 1
 H148 H 0.4582 -0.1547 0.7329 0.146 Uiso 0.5 1 calc R . P C 1
 C149 C 0.3878(7) -0.0736(11) 0.7197(7) 0.109(5) Uani 0.5 1 d . U P C 2
 H149 H 0.4034 -0.0354 0.7407 0.131 Uiso 0.5 1 calc R . P C 2
 C150 C 0.3446(5) -0.0974(7) 0.6376(5) 0.065(3) Uani 0.5 1 d . U P C 1
 C151 C 0.3863(6) 0.6443(9) 0.7928(6) 0.172(5) Uani 1 1 d . U . . .
 H151 H 0.3778 0.6870 0.8059 0.207 Uiso 1 1 calc R . . . .
 C152 C 0.3033(6) -0.0798(9) 0.5987(6) 0.054(4) Uani 0.5 1 d . U P C 1
 N2 N 0.2892(5) 0.1857(8) 0.4201(5) 0.100(4) Uani 0.5 1 d . U P . .
 N3 N 0.3343(6) 0.1200(11) 0.3200(8) 0.142(6) Uani 0.5 1 d D U P . .
 C153 C 0.3279(6) 0.1954(8) 0.4420(6) 0.081(4) Uani 0.5 1 d . U P . .
 C154 C 0.3982(9) 0.1978(14) 0.3637(10) 0.146(8) Uani 0.5 1 d . . P . .
 H15D H 0.3949 0.2433 0.3453 0.219 Uiso 0.5 1 calc GR . P . .
 H15E H 0.4278 0.1756 0.3672 0.219 Uiso 0.5 1 calc GR . P . .
 H15F H 0.3964 0.2078 0.3961 0.219 Uiso 0.5 1 calc GR . P . .
 C155 C 0.3767(6) 0.1989(11) 0.4689(6) 0.108(5) Uani 0.5 1 d . U P . .
 H15A H 0.3935 0.2012 0.4458 0.162 Uiso 0.5 1 calc GR . P . .
 H15B H 0.3862 0.1555 0.4894 0.162 Uiso 0.5 1 calc GR . P . .
 H15C H 0.3835 0.2422 0.4897 0.162 Uiso 0.5 1 calc GR . P . .
 C156 C 0.3671(8) 0.1559(11) 0.3415(10) 0.134(8) Uani 0.5 1 d D . P . .
 C157 C 0.2018(2) 0.0953(3) 0.2865(2) 0.125(3) Uani 1 1 d . U . . .
 H157 H 0.1880 0.0913 0.3110 0.150 Uiso 1 1 calc R . . . .
 C158 C 0.2130(3) 0.0332(3) 0.2660(3) 0.183(6) Uani 1 1 d G U . . .
 H158 H 0.2069 -0.0133 0.2765 0.220 Uiso 1 1 calc R . . . .
 C159 C 0.2332(3) 0.0390(4) 0.2302(3) 0.200(6) Uani 1 1 d G U . . .
 H159 H 0.2409 -0.0035 0.2162 0.240 Uiso 1 1 calc R . . . .
 C160 C 0.2422(3) 0.1071(4) 0.2149(3) 0.193(6) Uani 1 1 d G U . . .
 H160 H 0.2560 0.1111 0.1904 0.232 Uiso 1 1 calc R . . . .
 C161 C 0.2309(2) 0.1693(3) 0.23535(19) 0.165(5) Uani 1 1 d G U . . .
 C162 C 0.21069(13) 0.1634(3) 0.27117(15) 0.115(3) Uani 1 1 d G U . . .
 C163 C 0.19942(18) 0.2256(3) 0.29166(17) 0.083(2) Uani 1 1 d G U . . .
 C164 C 0.2083(2) 0.2936(3) 0.2763(2) 0.128(3) Uani 1 1 d G U . . .
 H164 H 0.2006 0.3361 0.2903 0.153 Uiso 1 1 calc R . . . .
 C165 C 0.2285(3) 0.2995(3) 0.2405(3) 0.156(4) Uani 1 1 d G U . . .
 H165 H 0.2346 0.3460 0.2300 0.187 Uiso 1 1 calc R . . . .
 C166 C 0.2398(3) 0.2373(4) 0.2200(3) 0.172(5) Uani 1 1 d G U . . .
 H166 H 0.2536 0.2413 0.1955 0.207 Uiso 1 1 calc R . . . .
 C167 C 0.1467(7) 0.3231(11) 0.5816(8) 0.232(8) Uani 1 1 d . U . . .
 H16A H 0.1252 0.2853 0.5640 0.348 Uiso 1 1 calc GR . . . .
 H16B H 0.1301 0.3688 0.5801 0.348 Uiso 1 1 calc GR . . . .
 H16C H 0.1612 0.3086 0.6158 0.348 Uiso 1 1 calc GR . . . .
 N4 N 0.2102(7) 0.3339(12) 0.5392(7) 0.257(8) Uani 1 1 d D U . . .
 C168 C 0.1820(8) 0.3331(12) 0.5588(9) 0.217(8) Uani 1 1 d D U . . .
 C169 C 0.3223(5) 0.0529(7) 0.4946(4) 0.055(3) Uani 0.5 1 d . U P F 1
 C170 C 0.3569(3) 0.0152(4) 0.4763(3) 0.078(3) Uani 0.5 1 d . U P F 1
 C171 C 0.4013(3) 0.0132(5) 0.5094(3) 0.093(4) Uani 0.5 1 d G U P F 1
 H171 H 0.4085 0.0370 0.5402 0.112 Uiso 0.5 1 calc R . P F 1
 C172 C 0.4352(2) -0.0235(5) 0.4977(3) 0.106(4) Uani 0.5 1 d G U P F 1
 H172 H 0.4656 -0.0249 0.5203 0.127 Uiso 0.5 1 calc R . P F 1
 C173 C 0.4247(2) -0.0583(5) 0.4528(4) 0.114(4) Uani 0.5 1 d G U P F 1
 H173 H 0.4479 -0.0834 0.4447 0.137 Uiso 0.5 1 calc R . P F 1
 C174 C 0.3803(3) -0.0564(4) 0.4196(3) 0.098(4) Uani 0.5 1 d G U P F 1
 C175 C 0.3464(2) -0.0196(4) 0.4314(3) 0.104(5) Uani 0.5 1 d G U P F 1
 C176 C 0.3019(2) -0.0176(6) 0.3982(3) 0.097(4) Uani 0.5 1 d G U P F 1
 H176 H 0.2787 0.0075 0.4063 0.116 Uiso 0.5 1 calc R . P F 1
 C177 C 0.2914(3) -0.0524(7) 0.3533(3) 0.136(6) Uani 0.5 1 d G U P F 1
 H177 H 0.2611 -0.0511 0.3306 0.163 Uiso 0.5 1 calc R . P F 1
 C178 C 0.3254(4) -0.0892(7) 0.3415(3) 0.143(6) Uani 0.5 1 d G U P F 1
 H178 H 0.3182 -0.1129 0.3108 0.172 Uiso 0.5 1 calc R . P F 1
 C179 C 0.3698(4) -0.0911(6) 0.3747(4) 0.130(6) Uani 0.5 1 d G U P F 1
 H179 H 0.3930 -0.1162 0.3666 0.156 Uiso 0.5 1 calc R . P F 1
 C180 C 0.3661(6) 0.0819(10) 0.4661(6) 0.094(4) Uani 0.5 1 d . U P F 2
 C181 C 0.3343(5) 0.0928(8) 0.4933(5) 0.063(3) Uani 0.5 1 d . U P F 2
 C182 C 0.4007(7) 0.1316(13) 0.4725(8) 0.122(5) Uani 0.5 1 d . U P F 2
 H182 H 0.4029 0.1742 0.4916 0.146 Uiso 0.5 1 calc R . P F 2
 C183 C 0.4322(9) 0.1165(16) 0.4498(10) 0.150(6) Uani 0.5 1 d . U P F 2
 H183 H 0.4534 0.1528 0.4484 0.179 Uiso 0.5 1 calc R . P F 2
 C184 C 0.4333(10) 0.0451(16) 0.4279(10) 0.149(6) Uani 0.5 1 d . U P F 2
 H184 H 0.4613 0.0262 0.4263 0.179 Uiso 0.5 1 calc R . P F 2
 C185 C 0.3660(8) 0.0197(14) 0.4361(10) 0.136(6) Uani 0.5 1 d . U P F 2
 C186 C 0.3983(10) 0.0105(16) 0.4117(10) 0.152(6) Uani 0.5 1 d D U P F 2
 C187 C 0.3973(11) -0.0538(15) 0.3910(12) 0.166(7) Uani 0.5 1 d D U P F 2
 H187 H 0.4217 -0.0630 0.3791 0.200 Uiso 0.5 1 calc R . P F 2
 C188 C 0.3237(11) -0.0971(16) 0.3947(11) 0.168(7) Uani 0.5 1 d . U P F 2
 H188 H 0.2992 -0.1311 0.3852 0.202 Uiso 0.5 1 calc R . P F 2
 C189 C 0.3679(12) -0.1062(19) 0.3847(14) 0.184(8) Uani 0.5 1 d D U P F 2
 H189 H 0.3744 -0.1518 0.3735 0.221 Uiso 0.5 1 calc R . P F 2
 C190 C 0.4610(2) 0.1054(4) 0.6608(3) 0.050(2) Uani 0.5 1 d . U P G 1
 C191 C 0.4573(3) 0.0303(4) 0.6616(4) 0.078(4) Uani 0.5 1 d G U P G 1
 H191 H 0.4282 0.0077 0.6477 0.094 Uiso 0.5 1 calc R . P G 1
 C192 C 0.4961(3) -0.0119(3) 0.6826(4) 0.101(5) Uani 0.5 1 d G U P G 1
 H192 H 0.4936 -0.0632 0.6831 0.121 Uiso 0.5 1 calc R . P G 1
 C193 C 0.5386(3) 0.0211(4) 0.7029(4) 0.097(5) Uani 0.5 1 d G U P G 1
 H193 H 0.5652 -0.0077 0.7172 0.117 Uiso 0.5 1 calc R . P G 1
 C194 C 0.54231(19) 0.0962(4) 0.7021(3) 0.112(3) Uani 1 1 d G U . . .
 H194 H 0.5617 0.0660 0.7271 0.134 Uiso 0.5 1 calc R . P G 2
 C195 C 0.5035(2) 0.1383(3) 0.6811(3) 0.060(3) Uani 0.5 1 d G U P G 1
 C196 C 0.4973(4) 0.1907(7) 0.7035(5) 0.057(3) Uani 0.5 1 d . . P G 2
 H196 H 0.4874 0.2328 0.7158 0.068 Uiso 0.5 1 calc R . P G 2
 C197 C 0.5419(4) 0.1690(7) 0.7242(5) 0.069(3) Uani 0.5 1 d . . P G 2
 H197 H 0.5666 0.1942 0.7472 0.083 Uiso 0.5 1 calc R . P G 2
 C198 C 0.4827(4) 0.0905(7) 0.6455(5) 0.063(3) Uani 0.5 1 d . . P G 2
 C199 C 0.4560(4) 0.0536(7) 0.6023(5) 0.066(3) Uani 0.5 1 d . . P G 2
 H199 H 0.4255 0.0692 0.5857 0.079 Uiso 0.5 1 calc R . P G 2
 C200 C 0.4667(4) 0.1540(7) 0.6658(5) 0.064(3) Uani 0.5 1 d . . P G 2
 C201 C 0.4731(4) -0.0045(7) 0.5835(7) 0.086(4) Uani 0.5 1 d . . P G 2
 H201 H 0.4560 -0.0249 0.5527 0.103 Uiso 0.5 1 calc R . P G 2
 C202 C 0.5427(5) 0.0026(8) 0.6517(5) 0.076(3) Uani 0.5 1 d . . P G 2
 H202 H 0.5722 -0.0161 0.6694 0.091 Uiso 0.5 1 calc R . P G 2
 C203 C 0.5292(5) 0.0623(9) 0.6681(5) 0.079(4) Uani 0.5 1 d . . P G 2
 C204 C 0.5836(7) 0.1256(11) 0.7212(7) 0.104(5) Uani 0.5 1 d . U P G 1
 H204 H 0.6091 0.0945 0.7353 0.125 Uiso 0.5 1 calc R . P G 1
 C205 C 0.5529(5) 0.2416(9) 0.6982(6) 0.087(4) Uani 0.5 1 d . . P G 1
 H205 H 0.5578 0.2916 0.6939 0.104 Uiso 0.5 1 calc R . P G 1
 C206 C 0.5101(5) 0.2144(7) 0.6822(6) 0.069(3) Uani 0.5 1 d . . P G 1
 H206 H 0.4845 0.2461 0.6718 0.083 Uiso 0.5 1 calc R . P G 1
 C207 C 0.5168(6) -0.0332(8) 0.6112(7) 0.091(5) Uani 0.5 1 d . . P G 2
 H207 H 0.5276 -0.0767 0.6014 0.109 Uiso 0.5 1 calc R . P G 2
 C208 C 0.5907(5) 0.1954(10) 0.7214(6) 0.095(4) Uani 0.5 1 d . U P G 1
 H208 H 0.6204 0.2149 0.7368 0.113 Uiso 0.5 1 calc R . P G 1
 C0AA C 0.3230(11) -0.0241(16) 0.4227(11) 0.148(7) Uani 0.5 1 d . U P F 2
 H0AA H 0.2970 -0.0090 0.4305 0.178 Uiso 0.5 1 calc R . P F 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Al1 O1 1.853(3) . ?
 Al1 O3 1.847(3) . ?
 Al1 O4 1.894(3) . ?
 Al1 O5 1.900(4) . ?
 Al1 O7 1.877(3) . ?
 Al1 O8 1.900(4) . ?
 Al2 O2 1.897(4) . ?
 Al2 O6 1.854(3) . ?
 Al2 O9 1.892(4) . ?
 Al2 O11 1.852(4) . ?
 Al2 O13 1.907(4) . ?
 Al2 O25 1.888(4) . ?
 Al3 O3 1.867(4) . ?
 Al3 O6 1.838(4) . ?
 Al3 O12 1.908(4) . ?
 Al3 O16 1.892(4) . ?
 Al3 O18 1.902(4) . ?
 Al3 O24 1.883(4) . ?
 Al4 O1 1.853(4) . ?
 Al4 O19 1.848(4) . ?
 Al4 O20 1.892(4) . ?
 Al4 O23 1.890(4) . ?
 Al4 O26 1.886(4) . ?
 Al4 O33 1.916(5) . ?
 Al5 O14 1.853(4) . ?
 Al5 O15 1.899(4) . ?
 Al5 O17 1.851(5) . ?
 Al5 O29 1.894(6) . ?
 Al5 O34 1.891(5) . ?
 Al5 O36 1.918(5) . ?
 Al6 O10 1.832(5) . ?
 Al6 O17 1.844(5) . ?
 Al6 O21 1.902(4) . ?
 Al6 O31 1.897(7) . ?
 Al6 O35 1.918(5) . ?
 Al6 O37 1.886(7) . ?
 Al7 O10 1.860(5) . ?
 Al7 O11 1.840(4) . ?
 Al7 O27 1.882(6) . ?
 Al7 O28 1.905(6) . ?
 Al7 O30 1.884(4) . ?
 Al7 O32 1.874(5) . ?
 Al8 O14 1.851(4) . ?
 Al8 O19 1.847(4) . ?
 Al8 O22 1.897(6) . ?
 Al8 O38 1.921(6) . ?
 Al8 O39 1.907(5) . ?
 Al8 O40 1.911(7) . ?
 O1 H1 0.9500 . ?
 O2 C2 1.268(6) . ?
 O3 H3 0.9500 . ?
 O4 C1 1.238(6) . ?
 O5 C8 1.263(6) . ?
 O6 H6 0.9500 . ?
 O7 C4 1.250(6) . ?
 O8 C6 1.249(7) . ?
 O9 C9 1.246(7) . ?
 O10 H10 0.9500 . ?
 O11 H11 0.9500 . ?
 O12 C1 1.244(6) . ?
 O13 C31 1.248(7) . ?
 O14 H14 0.9500 . ?
 O15 C10 1.250(7) . ?
 O16 C8 1.242(7) . ?
 O17 H17 0.9500 . ?
 O18 C2 1.232(6) . ?
 O19 H19 0.9500 . ?
 O20 C6 1.269(7) . ?
 O21 C10 1.236(7) . ?
 O22 C24 1.245(8) . ?
 O23 C4 1.254(7) . ?
 O24 C9 1.261(6) . ?
 O25 C11 1.263(8) . ?
 O26 C23 1.253(7) . ?
 O27 C52 1.251(10) . ?
 O28 C11 1.250(9) . ?
 O29 C50 1.296(10) . ?
 O30 C32 1.264(11) . ?
 O31 C32 1.241(11) . ?
 O32 C31 1.300(8) . ?
 O33 C24 1.228(7) . ?
 C1 C7 1.506(7) . ?
 O34 C56 1.230(15) . ?
 C2 C20 1.500(7) . ?
 O35 C52 1.265(10) . ?
 C3 H3A 0.9500 . ?
 C3 C7 1.375(7) . ?
 C3 C15 1.398(7) . ?
 O36 C169 1.433(15) . ?
 O36 C181 1.051(13) . ?
 C4 C5 1.479(7) . ?
 O37 C56 1.251(15) . ?
 C5 C12 1.396(8) . ?
 C5 C18 1.432(7) . ?
 C6 C163 1.487(7) . ?
 C7 C16 1.428(7) . ?
 C8 C46 1.537(6) . ?
 O38 C23 1.228(8) . ?
 C9 C14 1.497(8) . ?
 C10 C22 1.488(8) . ?
 C11 C49 1.475(9) . ?
 C12 H12 0.9500 . ?
 C12 C17 1.398(8) . ?
 C13 H13 0.9500 . ?
 C13 C17 1.310(9) . ?
 C13 C19 1.424(10) . ?
 C14 C41 1.361(8) . ?
 C14 C43 1.433(9) . ?
 O39 C50 1.220(8) . ?
 C15 H15 0.9500 . ?
 C15 C34 1.363(9) . ?
 C16 C21 1.455(8) . ?
 C16 C26 1.424(8) . ?
 C17 H17A 0.9500 . ?
 C18 C19 1.410(9) . ?
 C18 C59 1.426(10) . ?
 C19 C86 1.456(9) . ?
 C20 C30 1.428(9) . ?
 C20 C89 1.364(10) . ?
 C21 H21 0.9500 . ?
 C21 C44 1.377(9) . ?
 C22 C70 1.483(10) . ?
 C22 C105 1.330(10) . ?
 C23 C45 1.491(8) . ?
 C24 C38 1.517(10) . ?
 C25 C27 1.430(8) . ?
 C25 C31 1.486(8) . ?
 C25 C72 1.322(10) . ?
 C26 C34 1.427(9) . ?
 C26 C66 1.392(9) . ?
 C27 C48 1.390(9) . ?
 C27 C63 1.441(11) . ?
 C28 C29 1.457(8) . ?
 C28 C33 1.403(9) . ?
 C28 C65 1.444(11) . ?
 C29 C45 1.401(8) . ?
 C29 C69 1.383(10) . ?
 C30 C40 1.403(10) . ?
 C30 C104 1.410(12) . ?
 O40 C169 1.120(15) . ?
 O40 C181 1.626(17) . ?
 C32 C67 1.497(10) . ?
 C33 H33 0.9500 . ?
 C33 C76 1.278(11) . ?
 C34 H34 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C36 1.391(12) . ?
 C35 C71 1.280(12) . ?
 C36 C43 1.390(10) . ?
 C36 C95 1.461(14) . ?
 C37 C49 1.360(13) . ?
 C37 C84 1.406(11) . ?
 C37 C99 1.433(14) . ?
 C38 C60 1.476(10) . ?
 C38 C91 1.380(12) . ?
 C39 H39A 0.9500 . ?
 C39 H39 0.9500 . ?
 C39 C42 1.15(2) . ?
 C39 C73 1.396(10) . ?
 C39 C152 1.552(19) . ?
 C40 C103 1.424(12) . ?
 C40 C108 1.393(15) . ?
 C41 H41 0.9500 . ?
 C41 C71 1.411(11) . ?
 C42 C50 1.63(2) . ?
 C42 C126 1.47(2) . ?
 C43 C80 1.464(10) . ?
 C44 H44 0.9500 . ?
 C44 C79 1.384(11) . ?
 C45 C61 1.416(10) . ?
 C46 C110 1.3900 . ?
 C46 C53 1.3900 . ?
 C110 H110 0.9500 . ?
 C110 C55 1.3900 . ?
 C55 H55 0.9500 . ?
 C55 C64 1.3900 . ?
 C64 H64 0.9500 . ?
 C64 C109 1.3900 . ?
 C109 C53 1.3900 . ?
 C109 C135 1.3900 . ?
 C53 C102 1.3900 . ?
 C102 H102 0.9500 . ?
 C102 C139 1.3900 . ?
 C139 H139 0.9500 . ?
 C139 C62 1.3900 . ?
 C62 H62 0.9500 . ?
 C62 C135 1.3900 . ?
 C135 H135 0.9500 . ?
 C47 H47 0.9500 . ?
 C47 C60 1.345(13) . ?
 C47 C87 1.375(10) . ?
 C48 C68 1.403(13) . ?
 C48 C92 1.396(11) . ?
 C49 C127 1.387(14) . ?
 C50 C152 1.396(17) . ?
 C51 C52 1.497(10) . ?
 C51 C93 1.290(13) . ?
 C51 C117 1.397(13) . ?
 C54 H54 0.9500 . ?
 C54 C73 1.344(10) . ?
 C54 C85 1.362(12) . ?
 C56 C190 1.668(11) . ?
 C56 C200 1.488(14) . ?
 C57 H57 0.9500 . ?
 C57 C78 1.455(12) . ?
 C57 C100 1.296(12) . ?
 C58 H58 0.9500 . ?
 C58 C87 1.370(16) . ?
 C58 C97 1.345(18) . ?
 C59 H59 0.9500 . ?
 C59 C116 1.366(10) . ?
 C60 C82 1.484(14) . ?
 C61 H61 0.9500 . ?
 C61 C75 1.427(11) . ?
 C63 H63 0.9500 . ?
 C63 C120 1.352(11) . ?
 C65 H65 0.9500 . ?
 C65 C75 1.325(11) . ?
 C66 H66 0.9500 . ?
 C66 C79 1.359(12) . ?
 C67 C83 1.501(14) . ?
 C67 C90 1.385(12) . ?
 C68 H68 0.9500 . ?
 C68 C88 1.360(13) . ?
 C69 H69 0.9500 . ?
 C69 C94 1.384(11) . ?
 C70 C78 1.424(10) . ?
 C70 C81 1.369(10) . ?
 C71 H71 0.9500 . ?
 C72 H72 0.9500 . ?
 C72 C88 1.407(11) . ?
 C73 H73 0.9500 . ?
 C74 H74 0.9500 . ?
 C74 C81 1.400(10) . ?
 C74 C98 1.300(12) . ?
 C75 H75 0.9500 . ?
 C76 H76 0.9500 . ?
 C76 C94 1.384(12) . ?
 C77 H77 0.9500 . ?
 C77 C90 1.460(12) . ?
 C77 C113 1.348(16) . ?
 C78 C101 1.393(13) . ?
 C79 H79 0.9500 . ?
 C80 H80 0.9500 . ?
 C80 C124 1.345(14) . ?
 C81 H81 0.9500 . ?
 C82 C97 1.425(15) . ?
 C82 C125 1.402(16) . ?
 C83 C112 1.370(14) . ?
 C83 C115 1.458(14) . ?
 C84 C96 1.359(14) . ?
 C84 C107 1.384(15) . ?
 C85 C126 1.336(16) . ?
 C85 C131 1.425(13) . ?
 C85 C150 1.570(17) . ?
 C86 H86 0.9500 . ?
 C86 C106 1.323(14) . ?
 C87 H87 0.9500 . ?
 C88 H88 0.9500 . ?
 C89 H89 0.9500 . ?
 C89 C136 1.381(13) . ?
 C90 H90 0.9500 . ?
 C91 H91 0.9500 . ?
 C91 C133 1.377(13) . ?
 C92 H92 0.9500 . ?
 C92 C119 1.321(15) . ?
 C93 C111 1.484(13) . ?
 C93 C118 1.416(14) . ?
 C94 H94 0.9500 . ?
 C95 H95 0.9500 . ?
 C95 C129 1.301(19) . ?
 C96 H96 0.9500 . ?
 C96 C128 1.348(17) . ?
 C97 H97 0.9500 . ?
 C98 H98 0.9500 . ?
 C98 C101 1.415(14) . ?
 C99 H99 0.9500 . ?
 C99 C134 1.364(15) . ?
 C100 H100 0.9500 . ?
 C100 C105 1.386(12) . ?
 C101 H101 0.9500 . ?
 C103 H103 0.9500 . ?
 C103 C121 1.296(15) . ?
 C104 H104 0.9500 . ?
 C104 C137 1.303(13) . ?
 C105 H105 0.9500 . ?
 C106 H106 0.9500 . ?
 C106 C116 1.398(15) . ?
 N1 C122 1.177(15) . ?
 C107 H107 0.9500 . ?
 C107 C132 1.389(19) . ?
 C108 H108 0.9500 . ?
 C108 C136 1.261(18) . ?
 C111 C114 1.354(17) . ?
 C111 C140 1.356(17) . ?
 C112 H112 0.9500 . ?
 C112 C130 1.437(16) . ?
 C113 H113 0.9500 . ?
 C113 C115 1.440(17) . ?
 C114 H114 0.9500 . ?
 C114 C123 1.409(18) . ?
 C115 C138 1.398(17) . ?
 C116 H116 0.9500 . ?
 C117 H117 0.9500 . ?
 C117 C123 1.337(14) . ?
 C118 H118 0.9500 . ?
 C118 C141 1.290(15) . ?
 C119 H119 0.9500 . ?
 C119 C120 1.447(15) . ?
 C120 H120 0.9500 . ?
 C121 H121 0.9500 . ?
 C121 C137 1.417(15) . ?
 C122 C144 1.418(19) . ?
 C123 H123 0.9500 . ?
 C124 H124 0.9500 . ?
 C124 C129 1.466(18) . ?
 C125 H125 0.9500 . ?
 C125 C133 1.375(15) . ?
 C126 C145 1.39(2) . ?
 C127 H127 0.9500 . ?
 C127 C132 1.403(15) . ?
 C128 H128 0.9500 . ?
 C128 C134 1.504(16) . ?
 C129 H129 0.9500 . ?
 C130 H130 0.9500 . ?
 C130 C151 1.366(18) . ?
 C131 H13A 0.9500 . ?
 C131 H131 0.9500 . ?
 C131 C146 1.307(18) . ?
 C131 C148 1.72(2) . ?
 C132 H132 0.9500 . ?
 C133 H133 0.9500 . ?
 C134 H134 0.9500 . ?
 C136 H136 0.9500 . ?
 C137 H137 0.9500 . ?
 C138 H138 0.9500 . ?
 C138 C151 1.34(2) . ?
 C140 H140 0.9500 . ?
 C140 C142 1.298(18) . ?
 C141 H141 0.9500 . ?
 C141 C142 1.495(16) . ?
 C142 H142 0.9500 . ?
 C143 H143 0.9500 . ?
 C143 C147 1.289(19) . ?
 C143 C150 1.54(2) . ?
 C144 H14A 0.9800 . ?
 C144 H14B 0.9792 . ?
 C144 H14C 0.9802 . ?
 C145 H145 0.9500 . ?
 C145 C149 1.39(2) . ?
 C146 H146 0.9500 . ?
 C146 C149 1.38(2) . ?
 C147 H147 0.9500 . ?
 C147 C148 1.38(2) . ?
 C148 H148 0.9500 . ?
 C149 H149 0.9500 . ?
 C150 C152 1.43(2) . ?
 C151 H151 0.9500 . ?
 N2 C153 1.167(19) . ?
 N3 C156 1.198(17) . ?
 C153 C155 1.45(2) . ?
 C154 H15D 0.9800 . ?
 C154 H15E 0.9800 . ?
 C154 H15F 0.9800 . ?
 C154 C156 1.23(3) . ?
 C155 H15A 0.9800 . ?
 C155 H15B 0.9800 . ?
 C155 H15C 0.9800 . ?
 C157 H157 0.9500 . ?
 C157 C158 1.3900 . ?
 C157 C162 1.3900 . ?
 C158 H158 0.9500 . ?
 C158 C159 1.3900 . ?
 C159 H159 0.9500 . ?
 C159 C160 1.3900 . ?
 C160 H160 0.9500 . ?
 C160 C161 1.3900 . ?
 C161 C162 1.3900 . ?
 C161 C166 1.3900 . ?
 C162 C163 1.3900 . ?
 C163 C164 1.3900 . ?
 C164 H164 0.9500 . ?
 C164 C165 1.3900 . ?
 C165 H165 0.9500 . ?
 C165 C166 1.3900 . ?
 C166 H166 0.9500 . ?
 C167 H16A 0.9800 . ?
 C167 H16B 0.9800 . ?
 C167 H16C 0.9800 . ?
 C167 C168 1.47(2) . ?
 N4 C168 1.196(15) . ?
 C169 C170 1.521(14) . ?
 C170 C171 1.3900 . ?
 C170 C175 1.3900 . ?
 C171 H171 0.9500 . ?
 C171 C172 1.3900 . ?
 C172 H172 0.9500 . ?
 C172 C173 1.3900 . ?
 C173 H173 0.9500 . ?
 C173 C174 1.3900 . ?
 C174 C175 1.3900 . ?
 C174 C179 1.3900 . ?
 C175 C176 1.3900 . ?
 C176 H176 0.9500 . ?
 C176 C177 1.3900 . ?
 C177 H177 0.9500 . ?
 C177 C178 1.3900 . ?
 C178 H178 0.9500 . ?
 C178 C179 1.3900 . ?
 C179 H179 0.9500 . ?
 C180 C181 1.47(2) . ?
 C180 C182 1.38(3) . ?
 C180 C185 1.44(3) . ?
 C182 H182 0.9500 . ?
 C182 C183 1.38(3) . ?
 C183 H183 0.9500 . ?
 C183 C184 1.47(3) . ?
 C184 H184 0.9500 . ?
 C184 C186 1.21(3) . ?
 C185 C186 1.42(3) . ?
 C185 C0AA 1.50(4) . ?
 C186 C187 1.324(18) . ?
 C187 H187 0.9500 . ?
 C187 C189 1.300(19) . ?
 C188 H188 0.9500 . ?
 C188 C189 1.51(4) . ?
 C188 C0AA 1.58(4) . ?
 C189 H189 0.9500 . ?
 C190 C191 1.3900 . ?
 C190 C195 1.3900 . ?
 C191 H191 0.9500 . ?
 C191 C192 1.3900 . ?
 C192 H192 0.9500 . ?
 C192 C193 1.3900 . ?
 C193 H193 0.9500 . ?
 C193 C194 1.3900 . ?
 C194 H194 0.9500 . ?
 C194 C195 1.3900 . ?
 C194 C197 1.490(15) . ?
 C194 C203 1.122(15) . ?
 C194 C204 1.33(2) . ?
 C195 C206 1.415(14) . ?
 C196 H196 0.9500 . ?
 C196 C197 1.370(16) . ?
 C196 C200 1.362(17) . ?
 C197 H197 0.9500 . ?
 C198 C199 1.421(17) . ?
 C198 C200 1.471(17) . ?
 C198 C203 1.46(2) . ?
 C199 H199 0.9500 . ?
 C199 C201 1.386(18) . ?
 C201 H201 0.9500 . ?
 C201 C207 1.42(2) . ?
 C202 H202 0.9500 . ?
 C202 C203 1.32(2) . ?
 C202 C207 1.35(2) . ?
 C204 H204 0.9500 . ?
 C204 C208 1.30(2) . ?
 C205 H205 0.9500 . ?
 C205 C206 1.347(18) . ?
 C205 C208 1.42(2) . ?
 C206 H206 0.9500 . ?
 C207 H207 0.9500 . ?
 C208 H208 0.9500 . ?
 C0AA H0AA 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Al1 O4 174.33(16) . . ?
 O1 Al1 O5 89.96(16) . . ?
 O1 Al1 O7 91.65(15) . . ?
 O1 Al1 O8 90.83(16) . . ?
 O3 Al1 O1 93.83(15) . . ?
 O3 Al1 O4 91.04(15) . . ?
 O3 Al1 O5 90.08(15) . . ?
 O3 Al1 O7 173.02(17) . . ?
 O3 Al1 O8 90.66(16) . . ?
 O4 Al1 O5 92.93(17) . . ?
 O4 Al1 O8 86.21(17) . . ?
 O5 Al1 O8 178.87(17) . . ?
 O7 Al1 O4 83.72(15) . . ?
 O7 Al1 O5 85.60(17) . . ?
 O7 Al1 O8 93.57(17) . . ?
 O2 Al2 O13 85.93(16) . . ?
 O6 Al2 O2 91.60(15) . . ?
 O6 Al2 O9 91.27(16) . . ?
 O6 Al2 O13 176.5(2) . . ?
 O6 Al2 O25 90.67(17) . . ?
 O9 Al2 O2 92.49(16) . . ?
 O9 Al2 O13 86.44(18) . . ?
 O11 Al2 O2 90.83(16) . . ?
 O11 Al2 O6 90.84(18) . . ?
 O11 Al2 O9 176.01(17) . . ?
 O11 Al2 O13 91.60(17) . . ?
 O11 Al2 O25 91.0(2) . . ?
 O25 Al2 O2 177.0(2) . . ?
 O25 Al2 O9 85.6(2) . . ?
 O25 Al2 O13 91.73(17) . . ?
 O3 Al3 O12 92.72(15) . . ?
 O3 Al3 O16 91.95(16) . . ?
 O3 Al3 O18 89.66(17) . . ?
 O3 Al3 O24 176.98(18) . . ?
 O6 Al3 O3 92.36(16) . . ?
 O6 Al3 O12 174.32(18) . . ?
 O6 Al3 O16 91.53(17) . . ?
 O6 Al3 O18 91.75(16) . . ?
 O6 Al3 O24 90.65(18) . . ?
 O16 Al3 O12 90.83(19) . . ?
 O16 Al3 O18 176.3(2) . . ?
 O18 Al3 O12 85.76(18) . . ?
 O24 Al3 O12 84.28(17) . . ?
 O24 Al3 O16 87.7(2) . . ?
 O24 Al3 O18 90.5(2) . . ?
 O1 Al4 O20 91.64(16) . . ?
 O1 Al4 O23 91.59(17) . . ?
 O1 Al4 O26 175.74(19) . . ?
 O1 Al4 O33 92.0(2) . . ?
 O19 Al4 O1 92.94(17) . . ?
 O19 Al4 O20 90.31(19) . . ?
 O19 Al4 O23 175.4(2) . . ?
 O19 Al4 O26 91.14(19) . . ?
 O19 Al4 O33 92.6(2) . . ?
 O20 Al4 O33 175.2(2) . . ?
 O23 Al4 O20 90.4(2) . . ?
 O23 Al4 O33 86.4(2) . . ?
 O26 Al4 O20 87.1(2) . . ?
 O26 Al4 O23 84.36(19) . . ?
 O26 Al4 O33 89.1(2) . . ?
 O14 Al5 O15 91.42(17) . . ?
 O14 Al5 O29 89.5(2) . . ?
 O14 Al5 O34 173.6(3) . . ?
 O14 Al5 O36 91.7(2) . . ?
 O15 Al5 O36 175.4(2) . . ?
 O17 Al5 O14 94.88(17) . . ?
 O17 Al5 O15 91.93(19) . . ?
 O17 Al5 O29 175.6(2) . . ?
 O17 Al5 O34 90.9(2) . . ?
 O17 Al5 O36 91.1(3) . . ?
 O29 Al5 O15 87.6(2) . . ?
 O29 Al5 O36 89.1(3) . . ?
 O34 Al5 O15 91.1(2) . . ?
 O34 Al5 O29 84.8(2) . . ?
 O34 Al5 O36 85.4(2) . . ?
 O10 Al6 O17 92.01(18) . . ?
 O10 Al6 O21 91.8(2) . . ?
 O10 Al6 O31 92.5(3) . . ?
 O10 Al6 O35 91.2(2) . . ?
 O10 Al6 O37 175.1(3) . . ?
 O17 Al6 O21 90.95(19) . . ?
 O17 Al6 O31 173.9(2) . . ?
 O17 Al6 O35 90.8(2) . . ?
 O17 Al6 O37 90.7(3) . . ?
 O21 Al6 O35 176.5(2) . . ?
 O31 Al6 O21 84.8(2) . . ?
 O31 Al6 O35 93.2(2) . . ?
 O37 Al6 O21 92.2(2) . . ?
 O37 Al6 O31 85.2(3) . . ?
 O37 Al6 O35 84.7(2) . . ?
 O10 Al7 O27 91.8(2) . . ?
 O10 Al7 O28 88.7(2) . . ?
 O10 Al7 O30 91.4(2) . . ?
 O10 Al7 O32 175.1(2) . . ?
 O11 Al7 O10 94.53(18) . . ?
 O11 Al7 O27 92.6(2) . . ?
 O11 Al7 O28 90.4(2) . . ?
 O11 Al7 O30 172.7(3) . . ?
 O11 Al7 O32 90.3(2) . . ?
 O27 Al7 O28 177.0(2) . . ?
 O27 Al7 O30 91.4(2) . . ?
 O30 Al7 O28 85.6(2) . . ?
 O32 Al7 O27 87.3(3) . . ?
 O32 Al7 O28 92.0(3) . . ?
 O32 Al7 O30 83.8(2) . . ?
 O14 Al8 O22 91.38(19) . . ?
 O14 Al8 O38 177.8(3) . . ?
 O14 Al8 O39 92.26(19) . . ?
 O14 Al8 O40 93.5(3) . . ?
 O19 Al8 O14 90.64(19) . . ?
 O19 Al8 O22 93.7(2) . . ?
 O19 Al8 O38 91.3(2) . . ?
 O19 Al8 O39 177.1(2) . . ?
 O19 Al8 O40 92.0(3) . . ?
 O22 Al8 O38 87.3(3) . . ?
 O22 Al8 O39 86.4(3) . . ?
 O22 Al8 O40 172.5(3) . . ?
 O39 Al8 O38 85.8(2) . . ?
 O39 Al8 O40 87.7(4) . . ?
 O40 Al8 O38 87.6(4) . . ?
 Al1 O1 Al4 126.24(18) . . ?
 Al1 O1 H1 116.9 . . ?
 Al4 O1 H1 116.9 . . ?
 C2 O2 Al2 134.0(3) . . ?
 Al1 O3 Al3 126.04(19) . . ?
 Al1 O3 H3 117.0 . . ?
 Al3 O3 H3 117.0 . . ?
 C1 O4 Al1 136.1(3) . . ?
 C8 O5 Al1 134.9(3) . . ?
 Al2 O6 H6 116.4 . . ?
 Al3 O6 Al2 127.3(2) . . ?
 Al3 O6 H6 116.4 . . ?
 C4 O7 Al1 134.6(3) . . ?
 C6 O8 Al1 135.6(4) . . ?
 C9 O9 Al2 131.7(3) . . ?
 Al6 O10 Al7 126.4(2) . . ?
 Al6 O10 H10 116.8 . . ?
 Al7 O10 H10 116.8 . . ?
 Al2 O11 H11 115.6 . . ?
 Al7 O11 Al2 128.8(2) . . ?
 Al7 O11 H11 115.6 . . ?
 C1 O12 Al3 131.7(3) . . ?
 C31 O13 Al2 133.9(4) . . ?
 Al5 O14 H14 116.4 . . ?
 Al8 O14 Al5 127.3(2) . . ?
 Al8 O14 H14 116.4 . . ?
 C10 O15 Al5 133.4(4) . . ?
 C8 O16 Al3 134.3(3) . . ?
 Al5 O17 H17 116.6 . . ?
 Al6 O17 Al5 126.8(2) . . ?
 Al6 O17 H17 116.6 . . ?
 C2 O18 Al3 132.5(3) . . ?
 Al4 O19 H19 117.0 . . ?
 Al8 O19 Al4 126.0(3) . . ?
 Al8 O19 H19 117.0 . . ?
 C6 O20 Al4 133.8(4) . . ?
 C10 O21 Al6 135.0(4) . . ?
 C24 O22 Al8 133.1(4) . . ?
 C4 O23 Al4 135.1(3) . . ?
 C9 O24 Al3 135.1(4) . . ?
 C11 O25 Al2 132.7(5) . . ?
 C23 O26 Al4 134.5(4) . . ?
 C52 O27 Al7 135.0(5) . . ?
 C11 O28 Al7 133.6(4) . . ?
 C50 O29 Al5 137.6(4) . . ?
 C32 O30 Al7 134.4(6) . . ?
 C32 O31 Al6 132.8(5) . . ?
 C31 O32 Al7 136.0(4) . . ?
 C24 O33 Al4 135.9(5) . . ?
 O4 C1 O12 124.9(5) . . ?
 O4 C1 C7 116.5(4) . . ?
 O12 C1 C7 118.6(4) . . ?
 C56 O34 Al5 135.5(7) . . ?
 O2 C2 C20 118.0(5) . . ?
 O18 C2 O2 125.9(4) . . ?
 O18 C2 C20 116.0(5) . . ?
 C52 O35 Al6 134.2(6) . . ?
 C7 C3 H3A 119.0 . . ?
 C7 C3 C15 122.0(5) . . ?
 C15 C3 H3A 119.0 . . ?
 C169 O36 Al5 124.7(7) . . ?
 C181 O36 Al5 146.5(9) . . ?
 O7 C4 O23 122.2(5) . . ?
 O7 C4 C5 117.1(5) . . ?
 O23 C4 C5 120.6(4) . . ?
 C56 O37 Al6 135.3(7) . . ?
 C12 C5 C4 116.5(4) . . ?
 C12 C5 C18 118.2(5) . . ?
 C18 C5 C4 125.3(5) . . ?
 O8 C6 O20 123.7(5) . . ?
 O8 C6 C163 119.1(5) . . ?
 O20 C6 C163 117.2(5) . . ?
 C3 C7 C1 115.8(4) . . ?
 C3 C7 C16 119.9(5) . . ?
 C16 C7 C1 124.3(4) . . ?
 O5 C8 C46 112.6(5) . . ?
 O16 C8 O5 123.3(5) . . ?
 O16 C8 C46 124.1(4) . . ?
 C23 O38 Al8 135.3(5) . . ?
 O9 C9 O24 124.4(5) . . ?
 O9 C9 C14 116.8(5) . . ?
 O24 C9 C14 118.7(5) . . ?
 O15 C10 C22 118.3(5) . . ?
 O21 C10 O15 125.1(5) . . ?
 O21 C10 C22 116.6(6) . . ?
 O25 C11 C49 117.3(7) . . ?
 O28 C11 O25 125.7(6) . . ?
 O28 C11 C49 117.0(7) . . ?
 C5 C12 H12 119.6 . . ?
 C5 C12 C17 120.9(5) . . ?
 C17 C12 H12 119.6 . . ?
 C17 C13 H13 120.4 . . ?
 C17 C13 C19 119.1(6) . . ?
 C19 C13 H13 120.4 . . ?
 C41 C14 C9 116.9(6) . . ?
 C41 C14 C43 117.4(6) . . ?
 C43 C14 C9 125.7(5) . . ?
 C50 O39 Al8 132.4(6) . . ?
 C3 C15 H15 120.6 . . ?
 C34 C15 C3 118.8(5) . . ?
 C34 C15 H15 120.6 . . ?
 C7 C16 C21 124.2(5) . . ?
 C26 C16 C7 118.8(5) . . ?
 C26 C16 C21 116.9(5) . . ?
 C12 C17 H17A 118.7 . . ?
 C13 C17 C12 122.5(6) . . ?
 C13 C17 H17A 118.7 . . ?
 C19 C18 C5 118.1(6) . . ?
 C19 C18 C59 117.6(5) . . ?
 C59 C18 C5 124.3(6) . . ?
 C13 C19 C86 119.9(7) . . ?
 C18 C19 C13 121.1(5) . . ?
 C18 C19 C86 119.0(8) . . ?
 C30 C20 C2 124.7(6) . . ?
 C89 C20 C2 115.1(6) . . ?
 C89 C20 C30 120.1(6) . . ?
 C16 C21 H21 120.5 . . ?
 C44 C21 C16 119.0(6) . . ?
 C44 C21 H21 120.5 . . ?
 C70 C22 C10 122.4(5) . . ?
 C105 C22 C10 120.8(6) . . ?
 C105 C22 C70 114.2(7) . . ?
 O26 C23 C45 116.7(5) . . ?
 O38 C23 O26 123.4(6) . . ?
 O38 C23 C45 119.9(6) . . ?
 O22 C24 C38 120.9(6) . . ?
 O33 C24 O22 123.9(7) . . ?
 O33 C24 C38 115.2(7) . . ?
 C27 C25 C31 123.6(7) . . ?
 C72 C25 C27 119.2(6) . . ?
 C72 C25 C31 117.1(6) . . ?
 C16 C26 C34 118.1(5) . . ?
 C66 C26 C16 120.3(6) . . ?
 C66 C26 C34 121.6(6) . . ?
 C25 C27 C63 124.3(6) . . ?
 C48 C27 C25 118.9(7) . . ?
 C48 C27 C63 116.8(6) . . ?
 C33 C28 C29 119.4(6) . . ?
 C33 C28 C65 122.9(6) . . ?
 C65 C28 C29 117.6(6) . . ?
 C45 C29 C28 119.2(6) . . ?
 C69 C29 C28 115.5(6) . . ?
 C69 C29 C45 125.2(6) . . ?
 C40 C30 C20 117.6(7) . . ?
 C40 C30 C104 117.9(7) . . ?
 C104 C30 C20 124.5(6) . . ?
 O13 C31 O32 123.4(5) . . ?
 O13 C31 C25 118.3(7) . . ?
 O32 C31 C25 118.3(6) . . ?
 C169 O40 Al8 134.6(7) . . ?
 C181 O40 Al8 129.7(6) . . ?
 O30 C32 C67 117.1(10) . . ?
 O31 C32 O30 124.2(7) . . ?
 O31 C32 C67 118.7(9) . . ?
 C28 C33 H33 118.6 . . ?
 C76 C33 C28 122.9(7) . . ?
 C76 C33 H33 118.6 . . ?
 C15 C34 C26 122.3(5) . . ?
 C15 C34 H34 118.8 . . ?
 C26 C34 H34 118.8 . . ?
 C36 C35 H35 120.0 . . ?
 C71 C35 H35 120.0 . . ?
 C71 C35 C36 120.0(8) . . ?
 C35 C36 C95 118.5(8) . . ?
 C43 C36 C35 121.5(8) . . ?
 C43 C36 C95 120.0(9) . . ?
 C49 C37 C84 119.8(9) . . ?
 C49 C37 C99 124.4(7) . . ?
 C84 C37 C99 115.7(9) . . ?
 C60 C38 C24 120.6(8) . . ?
 C91 C38 C24 118.0(6) . . ?
 C91 C38 C60 121.3(8) . . ?
 C42 C39 H39A 120.5 . . ?
 C42 C39 C73 119.0(11) . . ?
 C73 C39 H39A 120.5 . . ?
 C73 C39 H39 119.2 . . ?
 C73 C39 C152 121.7(8) . . ?
 C152 C39 H39 119.2 . . ?
 C30 C40 C103 120.5(9) . . ?
 C108 C40 C30 118.4(9) . . ?
 C108 C40 C103 121.1(10) . . ?
 C14 C41 H41 119.3 . . ?
 C14 C41 C71 121.5(8) . . ?
 C71 C41 H41 119.3 . . ?
 C39 C42 C50 118.5(13) . . ?
 C39 C42 C126 120.4(16) . . ?
 C126 C42 C50 119.0(14) . . ?
 C14 C43 C80 124.1(6) . . ?
 C36 C43 C14 118.0(7) . . ?
 C36 C43 C80 117.9(8) . . ?
 C21 C44 H44 118.7 . . ?
 C21 C44 C79 122.5(7) . . ?
 C79 C44 H44 118.7 . . ?
 C29 C45 C23 123.0(6) . . ?
 C29 C45 C61 120.8(6) . . ?
 C61 C45 C23 115.5(6) . . ?
 C110 C46 C8 111.3(3) . . ?
 C110 C46 C53 120.0 . . ?
 C53 C46 C8 128.6(3) . . ?
 C46 C110 H110 120.0 . . ?
 C46 C110 C55 120.0 . . ?
 C55 C110 H110 120.0 . . ?
 C110 C55 H55 120.0 . . ?
 C64 C55 C110 120.0 . . ?
 C64 C55 H55 120.0 . . ?
 C55 C64 H64 120.0 . . ?
 C55 C64 C109 120.0 . . ?
 C109 C64 H64 120.0 . . ?
 C64 C109 C135 120.0 . . ?
 C53 C109 C64 120.0 . . ?
 C53 C109 C135 120.0 . . ?
 C109 C53 C46 120.0 . . ?
 C109 C53 C102 120.0 . . ?
 C102 C53 C46 120.0 . . ?
 C53 C102 H102 120.0 . . ?
 C139 C102 C53 120.0 . . ?
 C139 C102 H102 120.0 . . ?
 C102 C139 H139 120.0 . . ?
 C62 C139 C102 120.0 . . ?
 C62 C139 H139 120.0 . . ?
 C139 C62 H62 120.0 . . ?
 C135 C62 C139 120.0 . . ?
 C135 C62 H62 120.0 . . ?
 C109 C135 H135 120.0 . . ?
 C62 C135 C109 120.0 . . ?
 C62 C135 H135 120.0 . . ?
 C60 C47 H47 120.0 . . ?
 C60 C47 C87 120.0(9) . . ?
 C87 C47 H47 120.0 . . ?
 C27 C48 C68 118.6(7) . . ?
 C27 C48 C92 121.8(8) . . ?
 C92 C48 C68 119.6(8) . . ?
 C37 C49 C11 125.1(9) . . ?
 C37 C49 C127 120.5(8) . . ?
 C127 C49 C11 114.1(9) . . ?
 O29 C50 C42 123.8(8) . . ?
 O29 C50 C152 108.6(9) . . ?
 O39 C50 O29 123.5(7) . . ?
 O39 C50 C42 112.6(10) . . ?
 O39 C50 C152 126.4(10) . . ?
 C93 C51 C52 125.4(9) . . ?
 C93 C51 C117 117.4(9) . . ?
 C117 C51 C52 117.2(10) . . ?
 O27 C52 O35 123.4(7) . . ?
 O27 C52 C51 117.7(8) . . ?
 O35 C52 C51 118.8(9) . . ?
 C73 C54 H54 119.2 . . ?
 C73 C54 C85 121.7(7) . . ?
 C85 C54 H54 119.2 . . ?
 O34 C56 O37 122.3(7) . . ?
 O34 C56 C190 104.5(12) . . ?
 O34 C56 C200 137.4(14) . . ?
 O37 C56 C190 133.1(11) . . ?
 O37 C56 C200 100.2(12) . . ?
 C78 C57 H57 122.1 . . ?
 C100 C57 H57 122.1 . . ?
 C100 C57 C78 115.8(8) . . ?
 C87 C58 H58 120.6 . . ?
 C97 C58 H58 120.6 . . ?
 C97 C58 C87 118.7(9) . . ?
 C18 C59 H59 119.0 . . ?
 C116 C59 C18 122.0(8) . . ?
 C116 C59 H59 119.0 . . ?
 C38 C60 C82 112.8(9) . . ?
 C47 C60 C38 126.1(8) . . ?
 C47 C60 C82 121.0(7) . . ?
 C45 C61 H61 120.8 . . ?
 C45 C61 C75 118.4(8) . . ?
 C75 C61 H61 120.8 . . ?
 C27 C63 H63 119.4 . . ?
 C120 C63 C27 121.2(8) . . ?
 C120 C63 H63 119.4 . . ?
 C28 C65 H65 119.4 . . ?
 C75 C65 C28 121.2(7) . . ?
 C75 C65 H65 119.4 . . ?
 C26 C66 H66 119.1 . . ?
 C79 C66 C26 121.9(7) . . ?
 C79 C66 H66 119.1 . . ?
 C32 C67 C83 122.3(8) . . ?
 C90 C67 C32 115.2(9) . . ?
 C90 C67 C83 122.5(7) . . ?
 C48 C68 H68 118.7 . . ?
 C88 C68 C48 122.6(8) . . ?
 C88 C68 H68 118.7 . . ?
 C29 C69 H69 119.8 . . ?
 C29 C69 C94 120.5(7) . . ?
 C94 C69 H69 119.8 . . ?
 C78 C70 C22 116.7(7) . . ?
 C81 C70 C22 125.8(7) . . ?
 C81 C70 C78 117.4(8) . . ?
 C35 C71 C41 121.5(8) . . ?
 C35 C71 H71 119.2 . . ?
 C41 C71 H71 119.2 . . ?
 C25 C72 H72 118.1 . . ?
 C25 C72 C88 123.8(7) . . ?
 C88 C72 H72 118.1 . . ?
 C39 C73 H73 119.9 . . ?
 C54 C73 C39 120.2(8) . . ?
 C54 C73 H73 119.9 . . ?
 C81 C74 H74 118.6 . . ?
 C98 C74 H74 118.6 . . ?
 C98 C74 C81 122.7(8) . . ?
 C61 C75 H75 118.8 . . ?
 C65 C75 C61 122.5(8) . . ?
 C65 C75 H75 118.8 . . ?
 C33 C76 H76 120.4 . . ?
 C33 C76 C94 119.3(8) . . ?
 C94 C76 H76 120.4 . . ?
 C90 C77 H77 121.0 . . ?
 C113 C77 H77 121.0 . . ?
 C113 C77 C90 118.1(10) . . ?
 C70 C78 C57 120.5(8) . . ?
 C101 C78 C57 118.9(9) . . ?
 C101 C78 C70 120.5(9) . . ?
 C44 C79 H79 120.4 . . ?
 C66 C79 C44 119.2(7) . . ?
 C66 C79 H79 120.4 . . ?
 C43 C80 H80 120.1 . . ?
 C124 C80 C43 119.7(9) . . ?
 C124 C80 H80 120.1 . . ?
 C70 C81 C74 120.5(8) . . ?
 C70 C81 H81 119.8 . . ?
 C74 C81 H81 119.8 . . ?
 C97 C82 C60 113.8(12) . . ?
 C125 C82 C60 122.3(8) . . ?
 C125 C82 C97 123.6(11) . . ?
 C112 C83 C67 120.9(8) . . ?
 C112 C83 C115 120.8(12) . . ?
 C115 C83 C67 117.9(10) . . ?
 C96 C84 C37 123.2(11) . . ?
 C96 C84 C107 117.5(10) . . ?
 C107 C84 C37 119.2(10) . . ?
 C54 C85 C131 119.7(8) . . ?
 C54 C85 C150 123.9(8) . . ?
 C126 C85 C54 110.3(9) . . ?
 C126 C85 C131 127.6(10) . . ?
 C131 C85 C150 114.0(10) . . ?
 C19 C86 H86 120.3 . . ?
 C106 C86 C19 119.5(8) . . ?
 C106 C86 H86 120.3 . . ?
 C47 C87 H87 118.7 . . ?
 C58 C87 C47 122.5(11) . . ?
 C58 C87 H87 118.7 . . ?
 C68 C88 C72 116.6(9) . . ?
 C68 C88 H88 121.7 . . ?
 C72 C88 H88 121.7 . . ?
 C20 C89 H89 120.9 . . ?
 C20 C89 C136 118.2(10) . . ?
 C136 C89 H89 120.9 . . ?
 C67 C90 C77 118.5(10) . . ?
 C67 C90 H90 120.7 . . ?
 C77 C90 H90 120.7 . . ?
 C38 C91 H91 118.6 . . ?
 C133 C91 C38 122.9(9) . . ?
 C133 C91 H91 118.6 . . ?
 C48 C92 H92 119.7 . . ?
 C119 C92 C48 120.6(8) . . ?
 C119 C92 H92 119.7 . . ?
 C51 C93 C111 120.0(11) . . ?
 C51 C93 C118 126.5(9) . . ?
 C118 C93 C111 113.5(11) . . ?
 C69 C94 C76 121.4(9) . . ?
 C69 C94 H94 119.3 . . ?
 C76 C94 H94 119.3 . . ?
 C36 C95 H95 119.2 . . ?
 C129 C95 C36 121.5(11) . . ?
 C129 C95 H95 119.2 . . ?
 C84 C96 H96 120.1 . . ?
 C128 C96 C84 119.8(10) . . ?
 C128 C96 H96 120.1 . . ?
 C58 C97 C82 123.9(12) . . ?
 C58 C97 H97 118.1 . . ?
 C82 C97 H97 118.1 . . ?
 C74 C98 H98 120.1 . . ?
 C74 C98 C101 119.9(9) . . ?
 C101 C98 H98 120.1 . . ?
 C37 C99 H99 117.7 . . ?
 C134 C99 C37 124.7(10) . . ?
 C134 C99 H99 117.7 . . ?
 C57 C100 H100 119.4 . . ?
 C57 C100 C105 121.2(8) . . ?
 C105 C100 H100 119.4 . . ?
 C78 C101 C98 118.9(9) . . ?
 C78 C101 H101 120.6 . . ?
 C98 C101 H101 120.6 . . ?
 C40 C103 H103 120.1 . . ?
 C121 C103 C40 119.8(9) . . ?
 C121 C103 H103 120.1 . . ?
 C30 C104 H104 121.1 . . ?
 C137 C104 C30 117.8(10) . . ?
 C137 C104 H104 121.1 . . ?
 C22 C105 C100 125.5(8) . . ?
 C22 C105 H105 117.2 . . ?
 C100 C105 H105 117.2 . . ?
 C86 C106 H106 118.4 . . ?
 C86 C106 C116 123.2(8) . . ?
 C116 C106 H106 118.4 . . ?
 C84 C107 H107 119.4 . . ?
 C84 C107 C132 121.1(11) . . ?
 C132 C107 H107 119.4 . . ?
 C40 C108 H108 119.1 . . ?
 C136 C108 C40 121.8(10) . . ?
 C136 C108 H108 119.1 . . ?
 C114 C111 C93 119.6(13) . . ?
 C114 C111 C140 119.0(13) . . ?
 C140 C111 C93 121.3(13) . . ?
 C83 C112 H112 121.6 . . ?
 C83 C112 C130 116.9(11) . . ?
 C130 C112 H112 121.6 . . ?
 C77 C113 H113 115.9 . . ?
 C77 C113 C115 128.2(11) . . ?
 C115 C113 H113 115.9 . . ?
 C111 C114 H114 120.1 . . ?
 C111 C114 C123 119.8(14) . . ?
 C123 C114 H114 120.1 . . ?
 C113 C115 C83 114.5(13) . . ?
 C138 C115 C83 118.4(13) . . ?
 C138 C115 C113 127.0(13) . . ?
 C59 C116 C106 118.6(10) . . ?
 C59 C116 H116 120.7 . . ?
 C106 C116 H116 120.7 . . ?
 C51 C117 H117 116.7 . . ?
 C123 C117 C51 126.6(13) . . ?
 C123 C117 H117 116.7 . . ?
 C93 C118 H118 117.9 . . ?
 C141 C118 C93 124.2(12) . . ?
 C141 C118 H118 117.9 . . ?
 C92 C119 H119 119.7 . . ?
 C92 C119 C120 120.6(8) . . ?
 C120 C119 H119 119.7 . . ?
 C63 C120 C119 119.0(10) . . ?
 C63 C120 H120 120.5 . . ?
 C119 C120 H120 120.5 . . ?
 C103 C121 H121 120.8 . . ?
 C103 C121 C137 118.3(10) . . ?
 C137 C121 H121 120.8 . . ?
 N1 C122 C144 169.6(17) . . ?
 C114 C123 H123 121.8 . . ?
 C117 C123 C114 116.4(13) . . ?
 C117 C123 H123 121.8 . . ?
 C80 C124 H124 119.2 . . ?
 C80 C124 C129 121.5(12) . . ?
 C129 C124 H124 119.2 . . ?
 C82 C125 H125 119.8 . . ?
 C133 C125 C82 120.5(10) . . ?
 C133 C125 H125 119.8 . . ?
 C85 C126 C42 120.9(14) . . ?
 C85 C126 C145 109.4(13) . . ?
 C145 C126 C42 124.1(13) . . ?
 C49 C127 H127 119.8 . . ?
 C49 C127 C132 120.4(12) . . ?
 C132 C127 H127 119.8 . . ?
 C96 C128 H128 119.1 . . ?
 C96 C128 C134 121.8(11) . . ?
 C134 C128 H128 119.1 . . ?
 C95 C129 C124 119.2(12) . . ?
 C95 C129 H129 120.4 . . ?
 C124 C129 H129 120.4 . . ?
 C112 C130 H130 119.2 . . ?
 C151 C130 C112 121.7(15) . . ?
 C151 C130 H130 119.2 . . ?
 C85 C131 H13A 120.4 . . ?
 C85 C131 H131 121.3 . . ?
 C85 C131 C148 117.5(12) . . ?
 C146 C131 C85 119.1(11) . . ?
 C146 C131 H13A 120.4 . . ?
 C148 C131 H131 121.3 . . ?
 C107 C132 C127 117.2(14) . . ?
 C107 C132 H132 121.4 . . ?
 C127 C132 H132 121.4 . . ?
 C91 C133 H133 120.0 . . ?
 C125 C133 C91 120.0(12) . . ?
 C125 C133 H133 120.0 . . ?
 C99 C134 C128 114.2(12) . . ?
 C99 C134 H134 122.9 . . ?
 C128 C134 H134 122.9 . . ?
 C89 C136 H136 118.3 . . ?
 C108 C136 C89 123.5(13) . . ?
 C108 C136 H136 118.3 . . ?
 C104 C137 C121 124.9(13) . . ?
 C104 C137 H137 117.6 . . ?
 C121 C137 H137 117.6 . . ?
 C115 C138 H138 119.8 . . ?
 C151 C138 C115 120.4(14) . . ?
 C151 C138 H138 119.8 . . ?
 C111 C140 H140 118.9 . . ?
 C142 C140 C111 122.1(14) . . ?
 C142 C140 H140 118.9 . . ?
 C118 C141 H141 120.3 . . ?
 C118 C141 C142 119.3(14) . . ?
 C142 C141 H141 120.3 . . ?
 C140 C142 C141 119.1(14) . . ?
 C140 C142 H142 120.5 . . ?
 C141 C142 H142 120.5 . . ?
 C147 C143 H143 120.3 . . ?
 C147 C143 C150 119.5(13) . . ?
 C150 C143 H143 120.3 . . ?
 C122 C144 H14A 110.9 . . ?
 C122 C144 H14B 108.9 . . ?
 C122 C144 H14C 108.6 . . ?
 H14A C144 H14B 109.5 . . ?
 H14A C144 H14C 109.4 . . ?
 H14B C144 H14C 109.5 . . ?
 C126 C145 H145 118.7 . . ?
 C149 C145 C126 122.6(14) . . ?
 C149 C145 H145 118.7 . . ?
 C131 C146 H146 122.1 . . ?
 C131 C146 C149 115.8(14) . . ?
 C149 C146 H146 122.1 . . ?
 C143 C147 H147 116.8 . . ?
 C143 C147 C148 126.4(17) . . ?
 C148 C147 H147 116.8 . . ?
 C131 C148 H148 121.0 . . ?
 C147 C148 C131 118.0(14) . . ?
 C147 C148 H148 121.0 . . ?
 C145 C149 H149 119.1 . . ?
 C146 C149 C145 121.7(17) . . ?
 C146 C149 H149 119.1 . . ?
 C143 C150 C85 123.1(10) . . ?
 C152 C150 C85 111.6(13) . . ?
 C152 C150 C143 125.3(14) . . ?
 C130 C151 H151 119.2 . . ?
 C138 C151 C130 121.7(16) . . ?
 C138 C151 H151 119.2 . . ?
 C50 C152 C39 109.3(11) . . ?
 C50 C152 C150 132.6(16) . . ?
 C150 C152 C39 118.0(13) . . ?
 N2 C153 C155 173.6(18) . . ?
 H15D C154 H15E 109.5 . . ?
 H15D C154 H15F 109.5 . . ?
 H15E C154 H15F 109.5 . . ?
 C156 C154 H15D 109.5 . . ?
 C156 C154 H15E 109.5 . . ?
 C156 C154 H15F 109.5 . . ?
 C153 C155 H15A 109.5 . . ?
 C153 C155 H15B 109.5 . . ?
 C153 C155 H15C 109.5 . . ?
 H15A C155 H15B 109.5 . . ?
 H15A C155 H15C 109.5 . . ?
 H15B C155 H15C 109.5 . . ?
 N3 C156 C154 174(3) . . ?
 C158 C157 H157 120.0 . . ?
 C158 C157 C162 120.0 . . ?
 C162 C157 H157 120.0 . . ?
 C157 C158 H158 120.0 . . ?
 C157 C158 C159 120.0 . . ?
 C159 C158 H158 120.0 . . ?
 C158 C159 H159 120.0 . . ?
 C158 C159 C160 120.0 . . ?
 C160 C159 H159 120.0 . . ?
 C159 C160 H160 120.0 . . ?
 C161 C160 C159 120.0 . . ?
 C161 C160 H160 120.0 . . ?
 C160 C161 C166 120.0 . . ?
 C162 C161 C160 120.0 . . ?
 C162 C161 C166 120.0 . . ?
 C161 C162 C157 120.0 . . ?
 C161 C162 C163 120.0 . . ?
 C163 C162 C157 120.0 . . ?
 C162 C163 C6 127.7(4) . . ?
 C164 C163 C6 112.2(4) . . ?
 C164 C163 C162 120.0 . . ?
 C163 C164 H164 120.0 . . ?
 C163 C164 C165 120.0 . . ?
 C165 C164 H164 120.0 . . ?
 C164 C165 H165 120.0 . . ?
 C166 C165 C164 120.0 . . ?
 C166 C165 H165 120.0 . . ?
 C161 C166 H166 120.0 . . ?
 C165 C166 C161 120.0 . . ?
 C165 C166 H166 120.0 . . ?
 H16A C167 H16B 109.5 . . ?
 H16A C167 H16C 109.5 . . ?
 H16B C167 H16C 109.5 . . ?
 C168 C167 H16A 109.5 . . ?
 C168 C167 H16B 109.5 . . ?
 C168 C167 H16C 109.5 . . ?
 N4 C168 C167 173(3) . . ?
 O36 C169 C170 111.8(11) . . ?
 O40 C169 O36 120.4(10) . . ?
 O40 C169 C170 124.6(11) . . ?
 C171 C170 C169 115.0(7) . . ?
 C171 C170 C175 120.0 . . ?
 C175 C170 C169 124.9(7) . . ?
 C170 C171 H171 120.0 . . ?
 C172 C171 C170 120.0 . . ?
 C172 C171 H171 120.0 . . ?
 C171 C172 H172 120.0 . . ?
 C171 C172 C173 120.0 . . ?
 C173 C172 H172 120.0 . . ?
 C172 C173 H173 120.0 . . ?
 C172 C173 C174 120.0 . . ?
 C174 C173 H173 120.0 . . ?
 C173 C174 C179 120.0 . . ?
 C175 C174 C173 120.0 . . ?
 C175 C174 C179 120.0 . . ?
 C174 C175 C170 120.0 . . ?
 C174 C175 C176 120.0 . . ?
 C176 C175 C170 120.0 . . ?
 C175 C176 H176 120.0 . . ?
 C177 C176 C175 120.0 . . ?
 C177 C176 H176 120.0 . . ?
 C176 C177 H177 120.0 . . ?
 C178 C177 C176 120.0 . . ?
 C178 C177 H177 120.0 . . ?
 C177 C178 H178 120.0 . . ?
 C177 C178 C179 120.0 . . ?
 C179 C178 H178 120.0 . . ?
 C174 C179 H179 120.0 . . ?
 C178 C179 C174 120.0 . . ?
 C178 C179 H179 120.0 . . ?
 C182 C180 C181 118.2(17) . . ?
 C182 C180 C185 116.8(19) . . ?
 C185 C180 C181 124.8(17) . . ?
 O36 C181 O40 110.3(13) . . ?
 O36 C181 C180 126.1(14) . . ?
 C180 C181 O40 119.9(11) . . ?
 C180 C182 H182 121.7 . . ?
 C180 C182 C183 117(2) . . ?
 C183 C182 H182 121.7 . . ?
 C182 C183 H183 119.5 . . ?
 C182 C183 C184 121(2) . . ?
 C184 C183 H183 119.5 . . ?
 C183 C184 H184 120.3 . . ?
 C186 C184 C183 119(3) . . ?
 C186 C184 H184 120.3 . . ?
 C180 C185 C0AA 114(2) . . ?
 C186 C185 C180 123(2) . . ?
 C186 C185 C0AA 122(2) . . ?
 C184 C186 C185 116(3) . . ?
 C184 C186 C187 122(3) . . ?
 C187 C186 C185 115(3) . . ?
 C186 C187 H187 115.3 . . ?
 C189 C187 C186 129(3) . . ?
 C189 C187 H187 115.3 . . ?
 C189 C188 H188 124.2 . . ?
 C189 C188 C0AA 112(3) . . ?
 C0AA C188 H188 124.2 . . ?
 C187 C189 C188 122(3) . . ?
 C187 C189 H189 118.8 . . ?
 C188 C189 H189 118.8 . . ?
 C191 C190 C56 123.9(7) . . ?
 C191 C190 C195 120.0 . . ?
 C195 C190 C56 115.6(7) . . ?
 C190 C191 H191 120.0 . . ?
 C190 C191 C192 120.0 . . ?
 C192 C191 H191 120.0 . . ?
 C191 C192 H192 120.0 . . ?
 C193 C192 C191 120.0 . . ?
 C193 C192 H192 120.0 . . ?
 C192 C193 H193 120.0 . . ?
 C192 C193 C194 120.0 . . ?
 C194 C193 H193 120.0 . . ?
 C193 C194 C195 120.0 . . ?
 C197 C194 H194 107.1 . . ?
 C203 C194 H194 107.1 . . ?
 C203 C194 C197 145.9(11) . . ?
 C204 C194 C193 118.2(10) . . ?
 C204 C194 C195 121.8(10) . . ?
 C190 C195 C206 123.6(7) . . ?
 C194 C195 C190 120.0 . . ?
 C194 C195 C206 116.4(7) . . ?
 C197 C196 H196 118.8 . . ?
 C200 C196 H196 118.8 . . ?
 C200 C196 C197 122.3(12) . . ?
 C194 C197 H197 128.4 . . ?
 C196 C197 C194 103.2(10) . . ?
 C196 C197 H197 128.4 . . ?
 C199 C198 C200 124.1(11) . . ?
 C199 C198 C203 114.7(11) . . ?
 C203 C198 C200 121.2(11) . . ?
 C198 C199 H199 119.0 . . ?
 C201 C199 C198 122.0(12) . . ?
 C201 C199 H199 119.0 . . ?
 C196 C200 C56 130.6(12) . . ?
 C196 C200 C198 118.7(11) . . ?
 C198 C200 C56 110.4(12) . . ?
 C199 C201 H201 120.5 . . ?
 C199 C201 C207 119.0(14) . . ?
 C207 C201 H201 120.5 . . ?
 C203 C202 H202 118.2 . . ?
 C203 C202 C207 123.6(14) . . ?
 C207 C202 H202 118.2 . . ?
 C194 C203 C198 101.9(12) . . ?
 C194 C203 C202 135.7(16) . . ?
 C202 C203 C198 121.2(14) . . ?
 C194 C204 H204 118.6 . . ?
 C208 C204 C194 122.8(17) . . ?
 C208 C204 H204 118.6 . . ?
 C206 C205 H205 120.0 . . ?
 C206 C205 C208 120.0(15) . . ?
 C208 C205 H205 120.0 . . ?
 C195 C206 H206 120.1 . . ?
 C205 C206 C195 119.7(13) . . ?
 C205 C206 H206 120.1 . . ?
 C201 C207 H207 120.6 . . ?
 C202 C207 C201 118.8(14) . . ?
 C202 C207 H207 120.6 . . ?
 C204 C208 C205 118.6(15) . . ?
 C204 C208 H208 120.7 . . ?
 C205 C208 H208 120.7 . . ?
 C185 C0AA C188 115(3) . . ?
 C185 C0AA H0AA 122.4 . . ?
 C188 C0AA H0AA 122.4 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.189 0.750 7.3 0.0 ?
 2 0.000 0.811 0.250 7.3 0.0 ?
 3 0.065 0.221 0.599 25.7 1.5 ?
 4 0.065 0.779 0.099 25.7 1.5 ?
 5 0.319 0.041 0.737 12.5 1.2 ?
 6 0.319 0.959 0.237 12.5 1.2 ?
 7 0.681 0.041 0.763 12.5 1.2 ?
 8 0.681 0.959 0.263 12.5 1.2 ?
 9 0.935 0.221 0.901 25.7 1.5 ?
 10 0.935 0.779 0.401 25.7 1.5 ?

# end Validation Reply Form
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.647
_oxdiff_exptl_absorpt_empirical_full_min  0.374
# start Validation Reply Form
_vrf_PLAT029_AlOC-137
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.869 Why?  
RESPONSE: The completeness of data is less than the usual 99-100%,
however it is only the very high angle data that is incomplete, which does 
not affect the accuracy of the structure.
;

data_AlOC-138
_audit_creation_date               2023-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C176 H120 Al8 O40, 4(C2 H3 N), C11 H5 O2'
_chemical_formula_sum              'C195 H140 Al8 N4 O42'
_chemical_formula_weight           3426.94
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al Ag C N O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             56
_space_group_name_H-M_alt          'P c c n'
_space_group_name_Hall             '-P 2ab 2ac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'

_cell_length_a                     17.5033(4)
_cell_length_b                     32.2577(9)
_cell_length_c                     32.0754(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       18110.3(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      15940
_cell_measurement_temperature      149.97(12)
_cell_measurement_theta_max        53.6640
_cell_measurement_theta_min        2.7620
_shelx_estimated_absorpt_T_max     0.934
_shelx_estimated_absorpt_T_min     0.874
_exptl_absorpt_coefficient_mu      0.692
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.42891
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.257
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               7112
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0585
_diffrn_reflns_av_unetI/netI       0.0588
_diffrn_reflns_Laue_measured_fraction_full  0.895
_diffrn_reflns_Laue_measured_fraction_max  0.895
_diffrn_reflns_limit_h_max         20
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         37
_diffrn_reflns_limit_k_min         -36
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -36
_diffrn_reflns_number              41721
_diffrn_reflns_point_group_measured_fraction_full  0.895
_diffrn_reflns_point_group_measured_fraction_max  0.895
_diffrn_reflns_theta_full          50.389
_diffrn_reflns_theta_max           50.389
_diffrn_reflns_theta_min           2.382
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.97(12)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.895
_diffrn_measured_fraction_theta_max  0.895
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     85.00 128.00   0.50   10.00    --   59.48 121.00  60.00   86
  2  ω    -12.00  80.00   0.50   10.00    --   59.48 -81.00  51.00  184
  3  ω    -10.00  15.00   0.50    2.00    --   -1.09 -57.00 -30.00   50
  4  ω    -70.00 -43.00   0.50    2.00    --   -1.09 -57.00 -30.00   54
  5  ω    -37.00  -6.00   0.50    2.00    --   -1.09 -81.00  51.00   62
  6  ω   -121.00 -95.00   0.50   10.00    --  -61.67 -99.00  30.00   52
  7  ω   -133.00-108.00   0.50   10.00    --  -61.67 -99.00-150.00   50
  8  ω   -119.00 -89.00   0.50   10.00    --  -61.67-125.00 -30.00   60
  9  ω   -130.00 -88.00   0.50   10.00    --  -61.67 -99.00 -60.00   84
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0259575000
_diffrn_orient_matrix_UB_12        -0.0388816000
_diffrn_orient_matrix_UB_13        0.0036879000
_diffrn_orient_matrix_UB_21        -0.0605511000
_diffrn_orient_matrix_UB_22        -0.0139176000
_diffrn_orient_matrix_UB_23        -0.0213216000
_diffrn_orient_matrix_UB_31        0.0388489000
_diffrn_orient_matrix_UB_32        0.0043315000
_diffrn_orient_matrix_UB_33        -0.0357172000
_diffrn_oxdiff_digest_frames
;
0190eb0c91dfad9e140ca77a8cbc0e248e00682575f
;
_diffrn_oxdiff_digest_hkl
;
016bb51d2d32cbdd2d630a3222a556d80be403
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7555
_reflns_number_total               12882
_reflns_odcompleteness_completeness  93.05
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       50.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           0.732
_refine_diff_density_min           -0.399
_refine_diff_density_rms           0.094
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.288
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1112
_refine_ls_number_reflns           12882
_refine_ls_number_restraints       165
_refine_ls_R_factor_all            0.1864
_refine_ls_R_factor_gt             0.1265
_refine_ls_restrained_S_all        1.291
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3235
_refine_ls_wR_factor_ref           0.3725
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, H3 of O3, H7 of O7, H2 of O2, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H22a of O22
2. Restrained distances
 C91-C92
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C81, C86, C85, C82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C97, C96, C95, C94, C99, C98
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C92) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C85A) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(C83A) \\sim Ueq,
Uanis(C81A) \\sim Ueq, Uanis(C86A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C82A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O22)=1-FVAR(1)
 Sof(O21)=FVAR(1)
 Sof(H87a)=Sof(C86A)=Sof(C85A)=Sof(C84A)=Sof(H84A)=Sof(C82A)=Sof(H82A)=
 Sof(C81A)=Sof(H81A)=Sof(C83A)=Sof(H83A)=1-FVAR(2)
 Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=
 Sof(C85)=Sof(C86)=Sof(H87)=FVAR(2)
 Fixed Sof: C98(0.5) C99(0.5) H22a(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O7(H7), C15(H15), C16(H16), C18(H18), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
 C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69),
  C71(H71), C72(H72), C73(H73), C74(H74), C77(H77), C78(H78), C79(H79),
 C81(H81), C82(H82), C83(H83), C84(H84), C87(H87), C87(H87a), C88(H88),
 C89(H89), C95(H95), C96(H96), C84A(H84A), C82A(H82A), C81A(H81A), C83A(H83A)
6.b Fitted hexagon refined as free rotating group:
 C94(C95,C96,C97,C98,C99)
6.c Tetrahedral OH refined with riding coordinates:
 O22(H22a)
6.d Naphthalene refined as free rotating group:
 C30(C31,C32,C33,C34,C35,C36,C37,C38,C39), C71(C72,C73,C74,C75,C76,C77,C78,C79,
 C80), C81(C82,C83,C84,C85,C86,C87,C88,C89,C90)
6.e Idealised Me refined as rotating group:
 C65(H65a,H65b,H65c), C91(H91a,H91b,H91c)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Al1 Al 0.49212(10) 0.75294(6) 0.34850(6) 0.0479(5) Uani 1 1 d . . . . .
 Al2 Al 0.08073(11) 0.65440(6) 0.35960(7) 0.0507(5) Uani 1 1 d . . . . .
 Al3 Al 0.42694(10) 0.65786(6) 0.35929(7) 0.0522(6) Uani 1 1 d . . . . .
 Al4 Al 0.25501(10) 0.61615(7) 0.36070(7) 0.0564(6) Uani 1 1 d . . . . .
 O1 O 0.4151(2) 0.79093(13) 0.34297(13) 0.0479(11) Uani 1 1 d . . . . .
 H1 H 0.3689 0.7817 0.3304 0.058 Uiso 1 1 calc R . . . .
 O2 O 0.1819(2) 0.65442(13) 0.37545(13) 0.0466(11) Uani 1 1 d . . . . .
 H2 H 0.1980 0.6764 0.3930 0.056 Uiso 1 1 calc R . . . .
 O3 O 0.4275(2) 0.71349(13) 0.37109(14) 0.0492(11) Uani 1 1 d . . . . .
 H3 H 0.3909 0.7230 0.3908 0.059 Uiso 1 1 calc R . . . .
 O4 O 0.4085(2) 0.64151(15) 0.41604(15) 0.0604(13) Uani 1 1 d . . . . .
 O5 O 0.5632(2) 0.78913(16) 0.32388(15) 0.0576(12) Uani 1 1 d . . . . .
 O6 O 0.5194(2) 0.77368(15) 0.40168(14) 0.0543(12) Uani 1 1 d . . . . .
 O7 O 0.3252(2) 0.65595(13) 0.34671(14) 0.0507(11) Uani 1 1 d . . . . .
 H7 H 0.3062 0.6786 0.3308 0.061 Uiso 1 1 calc R . . . .
 O8 O 0.4397(2) 0.60045(15) 0.34647(17) 0.0646(14) Uani 1 1 d . . . . .
 O9 O 0.5781(2) 0.71604(16) 0.35333(16) 0.0599(13) Uani 1 1 d . . . . .
 O10 O 0.4541(3) 0.66608(16) 0.30168(15) 0.0581(12) Uani 1 1 d . . . . .
 O11 O 0.5337(2) 0.65429(14) 0.37332(16) 0.0605(13) Uani 1 1 d . . . . .
 O12 O 0.4744(3) 0.73318(16) 0.29289(15) 0.0606(13) Uani 1 1 d . . . . .
 O13 O 0.5239(3) 0.85036(15) 0.34234(18) 0.0690(15) Uani 1 1 d . . . . .
 O14 O 0.4540(3) 0.83134(15) 0.41430(14) 0.0592(12) Uani 1 1 d . . . . .
 O15 O 0.1042(3) 0.63660(16) 0.30428(17) 0.0703(14) Uani 1 1 d . . . . .
 O16 O 0.0717(3) 0.59758(16) 0.37533(18) 0.0699(14) Uani 1 1 d . . . . .
 O17 O 0.2234(3) 0.61410(18) 0.30436(18) 0.0761(16) Uani 1 1 d . . . . .
 O18 O 0.2932(3) 0.61329(16) 0.41620(17) 0.0701(15) Uani 1 1 d . . . . .
 O19 O 0.1873(3) 0.57198(15) 0.3735(2) 0.0771(16) Uani 1 1 d . . . . .
 O20 O 0.3237(3) 0.57130(15) 0.3466(2) 0.0814(17) Uani 1 1 d . . . . .
 C1 C 0.3554(4) 0.6217(2) 0.4335(2) 0.0561(18) Uani 1 1 d . . . . .
 C2 C 0.5692(4) 0.8268(2) 0.3241(2) 0.0508(16) Uani 1 1 d . . . . .
 C3 C 0.6908(3) 0.6253(2) 0.3705(2) 0.0515(17) Uani 1 1 d . . . . .
 C4 C 0.6654(4) 0.6665(2) 0.3771(2) 0.0527(17) Uani 1 1 d . . . . .
 C5 C 0.5858(4) 0.6793(2) 0.3668(2) 0.0573(18) Uani 1 1 d . . . . .
 C6 C 0.4655(4) 0.6976(3) 0.2797(2) 0.0583(19) Uani 1 1 d . . . . .
 C7 C 0.1161(4) 0.5685(2) 0.3762(2) 0.0599(19) Uani 1 1 d . . . . .
 C8 C 0.7648(3) 0.6140(2) 0.3852(2) 0.0531(17) Uani 1 1 d . . . . .
 C9 C 0.5003(4) 0.8042(2) 0.4247(2) 0.0561(18) Uani 1 1 d . . . . .
 C10 C 0.0802(4) 0.5268(2) 0.3811(3) 0.067(2) Uani 1 1 d . . . . .
 C11 C 0.4322(4) 0.5292(2) 0.3350(2) 0.0564(19) Uani 1 1 d . . . . .
 C12 C 0.3946(4) 0.5705(2) 0.3421(3) 0.0616(19) Uani 1 1 d . . . . .
 C13 C 0.1647(5) 0.6271(3) 0.2864(2) 0.065(2) Uani 1 1 d . . . . .
 C14 C 0.1207(4) 0.4878(2) 0.3755(2) 0.0628(19) Uani 1 1 d . . . . .
 C15 C 0.6484(4) 0.5937(2) 0.3491(2) 0.063(2) Uani 1 1 d . . . . .
 H15 H 0.5993 0.6000 0.3381 0.076 Uiso 1 1 calc R . . . .
 C16 C 0.7022(4) 0.8135(2) 0.2951(2) 0.064(2) Uani 1 1 d . . . . .
 H16 H 0.6968 0.7861 0.3055 0.077 Uiso 1 1 calc R . . . .
 C17 C 0.4850(4) 0.5235(2) 0.3024(3) 0.0594(19) Uani 1 1 d . . . . .
 C18 C 0.8094(4) 0.6439(3) 0.4049(3) 0.065(2) Uani 1 1 d . . . . .
 H18 H 0.8585 0.6363 0.4150 0.078 Uiso 1 1 calc R . . . .
 C19 C 0.1992(5) 0.4841(3) 0.3669(3) 0.073(2) Uani 1 1 d . . . . .
 H19 H 0.2294 0.5085 0.3648 0.087 Uiso 1 1 calc R . . . .
 C20 C 0.3686(4) 0.6086(3) 0.4777(2) 0.067(2) Uani 1 1 d . . . . .
 C21 C 0.7499(4) 0.5449(3) 0.3587(3) 0.074(2) Uani 1 1 d . . . . .
 H21 H 0.7697 0.5179 0.3535 0.088 Uiso 1 1 calc R . . . .
 C22 C 0.7856(4) 0.6827(3) 0.4102(3) 0.072(2) Uani 1 1 d . . . . .
 H22 H 0.8177 0.7022 0.4237 0.086 Uiso 1 1 calc R . . . .
 C23 C 0.7921(4) 0.5729(2) 0.3797(3) 0.065(2) Uani 1 1 d . . . . .
 H23 H 0.8403 0.5651 0.3909 0.078 Uiso 1 1 calc R . . . .
 C24 C 0.6771(5) 0.5555(3) 0.3444(3) 0.072(2) Uani 1 1 d . . . . .
 H24 H 0.6470 0.5349 0.3309 0.086 Uiso 1 1 calc R . . . .
 C25 C 0.7115(3) 0.6951(2) 0.3954(3) 0.062(2) Uani 1 1 d . . . . .
 H25 H 0.6949 0.7229 0.3984 0.074 Uiso 1 1 calc R . . . .
 C26 C 0.4196(5) 0.6310(3) 0.5002(3) 0.080(2) Uani 1 1 d . . . . .
 H26 H 0.4459 0.6536 0.4878 0.096 Uiso 1 1 calc R . . . .
 C27 C 0.4165(5) 0.4979(3) 0.3622(3) 0.080(3) Uani 1 1 d . . . . .
 H27 H 0.3789 0.5018 0.3833 0.096 Uiso 1 1 calc R . . . .
 C28 C 0.3332(5) 0.5732(3) 0.4944(3) 0.080(3) Uani 1 1 d . . . . .
 C29 C 0.5888(4) 0.9131(3) 0.2904(3) 0.075(2) Uani 1 1 d . . . . .
 H29 H 0.5415 0.9063 0.3032 0.090 Uiso 1 1 calc R . . . .
 C30 C 0.5360(3) 0.80585(18) 0.46762(15) 0.076(2) Uani 1 1 d . . . . .
 C31 C 0.5404(4) 0.84588(17) 0.4835(2) 0.112(3) Uani 1 1 d G U . . .
 H31 H 0.5158 0.8681 0.4694 0.134 Uiso 1 1 calc R . . . .
 C32 C 0.5806(4) 0.85345(18) 0.5201(2) 0.176(6) Uani 1 1 d G U . . .
 H32 H 0.5836 0.8808 0.5309 0.211 Uiso 1 1 calc R . . . .
 C33 C 0.6166(4) 0.8210(2) 0.54074(19) 0.132(4) Uani 1 1 d G . . . .
 H33 H 0.6441 0.8262 0.5657 0.158 Uiso 1 1 calc R . . . .
 C34 C 0.6123(3) 0.7810(2) 0.52487(15) 0.121(4) Uani 1 1 d G U . . .
 C35 C 0.5720(2) 0.77340(17) 0.48831(14) 0.081(3) Uani 1 1 d G . . . .
 C36 C 0.5677(4) 0.73337(17) 0.4724(2) 0.119(4) Uani 1 1 d G U . . .
 H36 H 0.5401 0.7282 0.4474 0.143 Uiso 1 1 calc R . . . .
 C37 C 0.6036(4) 0.70092(17) 0.4931(3) 0.137(4) Uani 1 1 d G U . . .
 H37 H 0.6007 0.6736 0.4823 0.164 Uiso 1 1 calc R . . . .
 C38 C 0.6439(5) 0.7085(2) 0.5297(3) 0.164(6) Uani 1 1 d G U . . .
 H38 H 0.6685 0.6863 0.5438 0.197 Uiso 1 1 calc R . . . .
 C39 C 0.6482(4) 0.7485(2) 0.5455(2) 0.160(6) Uani 1 1 d G U . . .
 H39 H 0.6758 0.7537 0.5705 0.191 Uiso 1 1 calc R . . . .
 C40 C 0.4993(5) 0.5543(3) 0.2717(3) 0.075(2) Uani 1 1 d . . . . .
 H40 H 0.4735 0.5802 0.2721 0.091 Uiso 1 1 calc R . . . .
 C41 C 0.6390(5) 0.8439(3) 0.3002(3) 0.079(3) Uani 1 1 d . . . . .
 C42 C 0.6475(5) 0.8843(3) 0.2867(3) 0.078(2) Uani 1 1 d . . . . .
 C43 C 0.0790(5) 0.4503(3) 0.3779(3) 0.080(3) Uani 1 1 d . . . . .
 C44 C 0.5222(4) 0.4846(3) 0.2992(3) 0.077(2) Uani 1 1 d . . . . .
 C45 C 0.2336(5) 0.4460(3) 0.3614(3) 0.088(3) Uani 1 1 d . . . . .
 H45 H 0.2870 0.4438 0.3566 0.106 Uiso 1 1 calc R . . . .
 C46 C 0.5518(6) 0.5450(4) 0.2412(3) 0.102(3) Uani 1 1 d . . . . .
 H46 H 0.5634 0.5657 0.2211 0.123 Uiso 1 1 calc R . . . .
 C47 C 0.4551(5) 0.4597(3) 0.3596(3) 0.083(3) Uani 1 1 d . . . . .
 H47 H 0.4454 0.4383 0.3792 0.099 Uiso 1 1 calc R . . . .
 C48 C 0.2819(6) 0.5467(3) 0.4734(3) 0.091(3) Uani 1 1 d . . . . .
 H48 H 0.2687 0.5531 0.4454 0.109 Uiso 1 1 calc R . . . .
 C49 C 0.0031(4) 0.5255(3) 0.3886(4) 0.099(3) Uani 1 1 d . . . . .
 H49 H -0.0235 0.5510 0.3916 0.118 Uiso 1 1 calc R . . . .
 C50 C 0.5883(6) 0.5076(5) 0.2383(4) 0.102(4) Uani 1 1 d . . . . .
 H50 H 0.6236 0.5028 0.2164 0.122 Uiso 1 1 calc R . . . .
 C51 C 0.1127(6) 0.4121(3) 0.3722(4) 0.098(3) Uani 1 1 d . . . . .
 H51 H 0.0836 0.3874 0.3747 0.117 Uiso 1 1 calc R . . . .
 C52 C 0.5081(5) 0.4539(3) 0.3275(4) 0.086(3) Uani 1 1 d . . . . .
 H52 H 0.5346 0.4283 0.3253 0.104 Uiso 1 1 calc R . . . .
 C53 C 0.3176(7) 0.5280(4) 0.5545(4) 0.105(4) Uani 1 1 d . . . . .
 H53 H 0.3306 0.5206 0.5823 0.126 Uiso 1 1 calc R . . . .
 C54 C 0.4025(7) 0.5877(4) 0.5602(3) 0.098(3) Uani 1 1 d . . . . .
 H54 H 0.4145 0.5811 0.5883 0.118 Uiso 1 1 calc R . . . .
 C55 C 0.3516(6) 0.5624(3) 0.5372(3) 0.091(3) Uani 1 1 d . . . . .
 C56 C 0.5742(5) 0.4768(4) 0.2671(4) 0.091(3) Uani 1 1 d . . . . .
 H56 H 0.5993 0.4508 0.2651 0.109 Uiso 1 1 calc R . . . .
 C57 C 0.7685(5) 0.8251(4) 0.2752(3) 0.108(4) Uani 1 1 d . . . . .
 H57 H 0.8091 0.8059 0.2722 0.129 Uiso 1 1 calc R . . . .
 C58 C 0.4331(7) 0.6204(4) 0.5423(4) 0.111(4) Uani 1 1 d . . . . .
 H58 H 0.4658 0.6376 0.5584 0.133 Uiso 1 1 calc R . . . .
 C59 C 0.6030(5) 0.9522(4) 0.2744(4) 0.114(4) Uani 1 1 d . . . . .
 H59 H 0.5636 0.9723 0.2767 0.136 Uiso 1 1 calc R . . . .
 C60 C 0.7179(5) 0.8927(4) 0.2646(3) 0.093(3) Uani 1 1 d . . . . .
 C61 C 0.0007(6) 0.4520(3) 0.3881(4) 0.118(4) Uani 1 1 d . . . . .
 H61 H -0.0265 0.4268 0.3922 0.141 Uiso 1 1 calc R . . . .
 C62 C 0.7761(5) 0.8660(4) 0.2592(4) 0.099(3) Uani 1 1 d . . . . .
 H62 H 0.8212 0.8742 0.2450 0.118 Uiso 1 1 calc R . . . .
 C63 C 0.1870(8) 0.4106(3) 0.3632(3) 0.108(4) Uani 1 1 d . . . . .
 H63 H 0.2095 0.3843 0.3578 0.129 Uiso 1 1 calc R . . . .
 C64 C 0.6723(7) 0.9644(4) 0.2547(3) 0.106(4) Uani 1 1 d . . . . .
 H64 H 0.6806 0.9921 0.2457 0.127 Uiso 1 1 calc R . . . .
 C65 C 0.1747(6) 0.6460(3) 0.4946(3) 0.103(3) Uani 1 1 d . . . . .
 H65A H 0.1883 0.6232 0.4758 0.155 Uiso 1 1 calc GR . . . .
 H65B H 0.2199 0.6631 0.5000 0.155 Uiso 1 1 calc GR . . . .
 H65C H 0.1349 0.6630 0.4816 0.155 Uiso 1 1 calc GR . . . .
 C66 C -0.0373(5) 0.4895(3) 0.3921(4) 0.107(4) Uani 1 1 d . . . . .
 H66 H -0.0908 0.4901 0.3973 0.128 Uiso 1 1 calc R . . . .
 C67 C 0.7238(7) 0.9357(4) 0.2496(4) 0.109(4) Uani 1 1 d . . . . .
 H67 H 0.7690 0.9431 0.2350 0.130 Uiso 1 1 calc R . . . .
 C68 C 0.2636(8) 0.5028(4) 0.5327(4) 0.124(4) Uani 1 1 d . . . . .
 H68 H 0.2381 0.4805 0.5462 0.149 Uiso 1 1 calc R . . . .
 C69 C 0.2500(7) 0.5121(4) 0.4914(4) 0.118(4) Uani 1 1 d . . . . .
 H69 H 0.2183 0.4944 0.4752 0.142 Uiso 1 1 calc R . . . .
 C70 C 0.1469(7) 0.6294(4) 0.5330(4) 0.117(4) Uani 1 1 d . . . . .
 C71 C 0.2406(4) 0.6062(2) 0.13628(17) 0.154(6) Uani 1 1 d . . . . .
 H71 H 0.2362 0.6132 0.1076 0.185 Uiso 1 1 calc R . . . .
 C72 C 0.2925(4) 0.5761(2) 0.1489(3) 0.155(5) Uani 1 1 d G U . . .
 H72 H 0.3236 0.5626 0.1288 0.186 Uiso 1 1 calc R . . . .
 C73 C 0.2989(4) 0.56589(19) 0.1908(3) 0.131(4) Uani 1 1 d G U . . .
 H73 H 0.3344 0.5453 0.1994 0.157 Uiso 1 1 calc R . . . .
 C74 C 0.2535(3) 0.58575(18) 0.2202(2) 0.098(3) Uani 1 1 d G . . . .
 H74 H 0.2579 0.5788 0.2488 0.117 Uiso 1 1 calc R . . . .
 C75 C 0.2015(3) 0.61586(15) 0.20759(15) 0.131(5) Uani 1 1 d G . . . .
 C76 C 0.1951(3) 0.62610(19) 0.16565(15) 0.120(5) Uani 1 1 d G . . . .
 C77 C 0.1431(4) 0.6562(2) 0.15306(18) 0.160(7) Uani 1 1 d G . . . .
 H77 H 0.1387 0.6632 0.1244 0.192 Uiso 1 1 calc R . . . .
 C78 C 0.0976(4) 0.6761(2) 0.1824(2) 0.164(6) Uani 1 1 d G . . . .
 H78 H 0.0621 0.6966 0.1738 0.197 Uiso 1 1 calc R . . . .
 C79 C 0.1041(3) 0.6658(2) 0.2244(2) 0.098(3) Uani 1 1 d G . . . .
 H79 H 0.0730 0.6794 0.2445 0.117 Uiso 1 1 calc R . . . .
 C80 C 0.1560(3) 0.63572(19) 0.23696(16) 0.105(4) Uani 1 1 d G . . . .
 N1 N 0.1252(8) 0.6175(5) 0.5636(4) 0.186(6) Uani 1 1 d . . . . .
 C81 C 0.5711(4) 0.7233(2) 0.13875(16) 0.103(4) Uani 0.748(11) 1 d . U . A 1
 H81 H 0.5682 0.7192 0.1095 0.124 Uiso 0.748(11) 1 calc R . . A 1
 C82 C 0.6270(4) 0.7491(3) 0.1553(2) 0.136(6) Uani 0.748(11) 1 d G U . A 1
 H82 H 0.6623 0.7627 0.1373 0.163 Uiso 0.748(11) 1 calc R . . A 1
 C83 C 0.6313(3) 0.7552(2) 0.1982(2) 0.104(5) Uani 0.748(11) 1 d G U . A 1
 H83 H 0.6695 0.7728 0.2095 0.125 Uiso 0.748(11) 1 calc R . . A 1
 C84 C 0.5798(3) 0.7354(2) 0.22444(18) 0.069(3) Uani 0.748(11) 1 d G U . A 1
 H84 H 0.5827 0.7395 0.2537 0.083 Uiso 0.748(11) 1 calc R . . A 1
 C85 C 0.5239(3) 0.70958(14) 0.20788(13) 0.074(4) Uani 0.748(11) 1 d G U . A 1
 C86 C 0.5196(3) 0.70354(17) 0.16504(13) 0.088(4) Uani 0.748(11) 1 d G U . A 1
 C87 C 0.4637(4) 0.6777(2) 0.14848(15) 0.155(7) Uani 1 1 d G . . . .
 H87 H 0.4608 0.6736 0.1192 0.186 Uiso 0.748(11) 1 calc R . . A 1
 H87A H 0.4837 0.6639 0.1247 0.186 Uiso 0.252(11) 1 calc R . . A 2
 C88 C 0.4122(4) 0.65795(19) 0.1748(2) 0.129(4) Uani 1 1 d G . . . .
 H88 H 0.3740 0.6403 0.1635 0.155 Uiso 1 1 calc R . . . .
 C89 C 0.4165(3) 0.66399(18) 0.21761(19) 0.113(4) Uani 1 1 d G . . . .
 H89 H 0.3813 0.6505 0.2356 0.136 Uiso 1 1 calc R . . . .
 C90 C 0.4724(3) 0.68981(18) 0.23417(14) 0.070(2) Uani 1 1 d G . . . .
 N2 N 0.628(2) 0.8483(12) 0.1036(12) 0.388(18) Uani 1 1 d . U . . .
 C91 C 0.6087(11) 0.8629(6) 0.1845(7) 0.196(7) Uani 1 1 d D U . . .
 H91A H 0.5924 0.8911 0.1914 0.295 Uiso 1 1 calc GR . . . .
 H91B H 0.6623 0.8592 0.1925 0.295 Uiso 1 1 calc GR . . . .
 H91C H 0.5770 0.8430 0.1998 0.295 Uiso 1 1 calc GR . . . .
 C92 C 0.6003(17) 0.8559(9) 0.1393(9) 0.246(11) Uani 1 1 d D U . . .
 C93 C 0.2500 0.7500 0.4282(3) 0.050(2) Uani 1 2 d S T P . .
 O21 O 0.1963(8) 0.7361(6) 0.4113(6) 0.146(10) Uani 0.59(3) 1 d . . . B 1
 C94 C 0.2790(4) 0.7486(4) 0.4781(3) 0.147(5) Uani 1 1 d . U . . .
 C95 C 0.3556(4) 0.7405(3) 0.4861(3) 0.140(4) Uani 1 1 d G U . . .
 H95 H 0.3901 0.7365 0.4636 0.168 Uiso 1 1 calc R . . . .
 C96 C 0.3817(5) 0.7384(4) 0.5269(4) 0.180(6) Uani 1 1 d G U . . .
 H96 H 0.4340 0.7329 0.5324 0.216 Uiso 1 1 calc R . . . .
 C97 C 0.3311(9) 0.7444(5) 0.5598(3) 0.203(6) Uani 1 1 d G U . . .
 C98 C 0.2511(8) 0.7508(7) 0.5519(4) 0.134(6) Uani 1 2 d G U . . .
 C99 C 0.2284(5) 0.7546(6) 0.5110(4) 0.084(5) Uani 0.5 1 d G U . . .
 O22 O 0.2174(10) 0.7772(8) 0.4091(8) 0.150(14) Uani 0.41(3) 1 d . . . B 2
 H22A H 0.1994 0.7675 0.3869 0.225 Uiso 0.5 1 calc R . . B 2
 C86A C 0.4893(17) 0.7254(10) 0.1593(10) 0.059(9) Uani 0.252(11) 1 d . U . A 2
 C85A C 0.5090(19) 0.7289(10) 0.2091(11) 0.057(9) Uani 0.252(11) 1 d . U . A 2
 C84A C 0.5478(15) 0.7666(9) 0.2216(9) 0.053(7) Uani 0.252(11) 1 d . U . A 2
 H84A H 0.5513 0.7714 0.2508 0.063 Uiso 0.252(11) 1 calc R . . A 2
 C82A C 0.569(2) 0.7908(12) 0.1496(11) 0.084(11) Uani 0.252(11) 1 d . U . A 2
 H82A H 0.5845 0.8123 0.1312 0.101 Uiso 0.252(11) 1 calc R . . A 2
 C81A C 0.5391(17) 0.7577(10) 0.1339(9) 0.061(8) Uani 0.252(11) 1 d . U . A 2
 H81A H 0.5474 0.7524 0.1051 0.073 Uiso 0.252(11) 1 calc R . . A 2
 C83A C 0.581(2) 0.7971(12) 0.1956(12) 0.089(11) Uani 0.252(11) 1 d . U . A 2
 H83A H 0.6096 0.8198 0.2064 0.107 Uiso 0.252(11) 1 calc R . . A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Al1 O1 1.831(4) . ?
 Al1 O3 1.851(5) . ?
 Al1 O5 1.880(5) . ?
 Al1 O6 1.894(5) . ?
 Al1 O9 1.925(5) . ?
 Al1 O12 1.920(5) . ?
 Al2 O1 1.844(5) 2_565 ?
 Al2 O2 1.843(5) . ?
 Al2 O13 1.919(5) 2_565 ?
 Al2 O14 1.913(5) 2_565 ?
 Al2 O15 1.910(6) . ?
 Al2 O16 1.908(5) . ?
 Al3 O3 1.834(5) . ?
 Al3 O4 1.922(5) . ?
 Al3 O7 1.826(4) . ?
 Al3 O8 1.910(5) . ?
 Al3 O10 1.926(5) . ?
 Al3 O11 1.926(5) . ?
 Al4 O2 1.839(5) . ?
 Al4 O7 1.833(4) . ?
 Al4 O17 1.891(6) . ?
 Al4 O18 1.904(6) . ?
 Al4 O19 1.898(5) . ?
 Al4 O20 1.935(6) . ?
 O1 Al2 1.844(5) 2_565 ?
 O4 C1 1.261(8) . ?
 O5 C2 1.221(8) . ?
 O6 C9 1.277(9) . ?
 O8 C12 1.255(8) . ?
 O9 C5 1.269(8) . ?
 O10 C6 1.255(9) . ?
 O11 C5 1.235(8) . ?
 O12 C6 1.233(9) . ?
 O13 Al2 1.919(5) 2_565 ?
 O13 C2 1.244(8) . ?
 O14 Al2 1.913(5) 2_565 ?
 O14 C9 1.238(8) . ?
 O15 C13 1.242(9) . ?
 O16 C7 1.219(8) . ?
 O17 C13 1.250(10) . ?
 O18 C1 1.251(8) . ?
 O19 C7 1.256(9) . ?
 O20 C12 1.251(8) . ?
 C1 C20 1.498(11) . ?
 C2 C41 1.544(11) . ?
 C3 C4 1.417(9) . ?
 C3 C8 1.426(9) . ?
 C3 C15 1.435(10) . ?
 C4 C5 1.491(9) . ?
 C4 C25 1.358(9) . ?
 C6 C90 1.486(9) . ?
 C7 C10 1.490(10) . ?
 C8 C18 1.394(10) . ?
 C8 C23 1.420(10) . ?
 C9 C30 1.512(8) . ?
 C10 C14 1.456(11) . ?
 C10 C49 1.370(11) . ?
 C11 C12 1.502(10) . ?
 C11 C17 1.408(10) . ?
 C11 C27 1.364(11) . ?
 C13 C80 1.617(9) . ?
 C14 C19 1.408(11) . ?
 C14 C43 1.414(11) . ?
 C15 C24 1.341(10) . ?
 C16 C41 1.488(12) . ?
 C16 C57 1.375(12) . ?
 C17 C40 1.421(12) . ?
 C17 C44 1.417(11) . ?
 C18 C22 1.329(10) . ?
 C19 C45 1.379(11) . ?
 C20 C26 1.357(12) . ?
 C20 C28 1.404(12) . ?
 C21 C23 1.349(11) . ?
 C21 C24 1.396(10) . ?
 C22 C25 1.437(10) . ?
 C26 C58 1.412(14) . ?
 C27 C47 1.406(12) . ?
 C28 C48 1.411(14) . ?
 C28 C55 1.451(13) . ?
 C29 C42 1.390(12) . ?
 C29 C59 1.383(12) . ?
 C30 C31 1.3900 . ?
 C30 C35 1.3900 . ?
 C31 C32 1.3900 . ?
 C32 C33 1.3900 . ?
 C33 C34 1.3900 . ?
 C34 C35 1.3900 . ?
 C34 C39 1.3900 . ?
 C35 C36 1.3900 . ?
 C36 C37 1.3900 . ?
 C37 C38 1.3900 . ?
 C38 C39 1.3900 . ?
 C40 C46 1.375(13) . ?
 C41 C42 1.380(12) . ?
 C42 C60 1.447(12) . ?
 C43 C51 1.380(12) . ?
 C43 C61 1.409(13) . ?
 C44 C52 1.366(13) . ?
 C44 C56 1.396(13) . ?
 C45 C63 1.405(13) . ?
 C46 C50 1.369(15) . ?
 C47 C52 1.399(13) . ?
 C48 C69 1.376(14) . ?
 C49 C66 1.364(12) . ?
 C50 C56 1.377(15) . ?
 C51 C63 1.333(14) . ?
 C53 C55 1.376(15) . ?
 C53 C68 1.428(17) . ?
 C54 C55 1.416(15) . ?
 C54 C58 1.315(15) . ?
 C57 C62 1.420(15) . ?
 C59 C64 1.424(14) . ?
 C60 C62 1.345(14) . ?
 C60 C67 1.473(15) . ?
 C61 C66 1.389(14) . ?
 C64 C67 1.303(14) . ?
 C65 C70 1.428(15) . ?
 C68 C69 1.379(16) . ?
 C70 N1 1.121(13) . ?
 C71 C72 1.3900 . ?
 C71 C76 1.3900 . ?
 C72 C73 1.3900 . ?
 C73 C74 1.3900 . ?
 C74 C75 1.3900 . ?
 C75 C76 1.3900 . ?
 C75 C80 1.3900 . ?
 C76 C77 1.3900 . ?
 C77 C78 1.3900 . ?
 C78 C79 1.3900 . ?
 C79 C80 1.3900 . ?
 C81 C82 1.3900 . ?
 C81 C86 1.3900 . ?
 C82 C83 1.3900 . ?
 C83 C84 1.3900 . ?
 C84 C85 1.3900 . ?
 C85 C86 1.3900 . ?
 C85 C90 1.3900 . ?
 C86 C87 1.3900 . ?
 C87 C88 1.3900 . ?
 C87 C86A 1.64(3) . ?
 C88 C89 1.3900 . ?
 C89 C90 1.3900 . ?
 C90 C85A 1.63(4) . ?
 N2 C92 1.26(4) . ?
 C91 C92 1.478(18) . ?
 C93 O21 1.174(14) 2_565 ?
 C93 O21 1.174(13) . ?
 C93 C94 1.680(14) . ?
 C93 C94 1.680(14) 2_565 ?
 C93 O22 1.212(16) . ?
 C93 O22 1.212(16) 2_565 ?
 C94 C95 1.3900 . ?
 C94 C99 1.067(3) 2_565 ?
 C94 C99 1.3900 . ?
 C95 C96 1.3900 . ?
 C96 C97 1.3900 . ?
 C96 C99 2.007(14) 2_565 ?
 C97 C98 1.4393 . ?
 C97 C98 1.47(3) 2_565 ?
 C97 C99 1.883(8) 2_565 ?
 C98 C97 1.47(3) 2_565 ?
 C98 C98 0.06(4) 2_565 ?
 C98 C99 1.371(5) 2_565 ?
 C99 C95 1.680(12) 2_565 ?
 C99 C98 1.371(8) 2_565 ?
 C86A C85A 1.64(5) . ?
 C86A C81A 1.59(4) . ?
 C85A C84A 1.45(4) . ?
 C84A C83A 1.42(4) . ?
 C82A C81A 1.29(4) . ?
 C82A C83A 1.50(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Al1 O3 92.7(2) . . ?
 O1 Al1 O5 91.8(2) . . ?
 O1 Al1 O6 92.1(2) . . ?
 O1 Al1 O9 176.0(2) . . ?
 O1 Al1 O12 90.8(2) . . ?
 O3 Al1 O5 174.9(2) . . ?
 O3 Al1 O6 92.6(2) . . ?
 O3 Al1 O9 91.2(2) . . ?
 O3 Al1 O12 92.1(2) . . ?
 O5 Al1 O6 89.6(2) . . ?
 O5 Al1 O9 84.3(2) . . ?
 O5 Al1 O12 85.6(2) . . ?
 O6 Al1 O9 87.1(2) . . ?
 O6 Al1 O12 174.4(2) . . ?
 O12 Al1 O9 89.7(2) . . ?
 O1 Al2 O13 91.8(2) 2_565 2_565 ?
 O1 Al2 O14 92.8(2) 2_565 2_565 ?
 O1 Al2 O15 90.6(2) 2_565 . ?
 O1 Al2 O16 177.2(2) 2_565 . ?
 O2 Al2 O1 92.37(19) . 2_565 ?
 O2 Al2 O13 175.4(2) . 2_565 ?
 O2 Al2 O14 93.0(2) . 2_565 ?
 O2 Al2 O15 92.8(2) . . ?
 O2 Al2 O16 90.4(2) . . ?
 O14 Al2 O13 88.9(2) 2_565 2_565 ?
 O15 Al2 O13 85.0(2) . 2_565 ?
 O15 Al2 O14 173.1(2) . 2_565 ?
 O16 Al2 O13 85.4(2) . 2_565 ?
 O16 Al2 O14 87.8(2) . 2_565 ?
 O16 Al2 O15 88.5(3) . . ?
 O3 Al3 O4 94.2(2) . . ?
 O3 Al3 O8 173.0(2) . . ?
 O3 Al3 O10 93.5(2) . . ?
 O3 Al3 O11 90.3(2) . . ?
 O4 Al3 O10 170.9(2) . . ?
 O4 Al3 O11 85.7(2) . . ?
 O7 Al3 O3 94.8(2) . . ?
 O7 Al3 O4 92.1(2) . . ?
 O7 Al3 O8 91.9(2) . . ?
 O7 Al3 O10 91.9(2) . . ?
 O7 Al3 O11 174.6(2) . . ?
 O8 Al3 O4 87.6(2) . . ?
 O8 Al3 O10 84.2(2) . . ?
 O8 Al3 O11 83.0(2) . . ?
 O11 Al3 O10 89.6(2) . . ?
 O2 Al4 O17 93.8(2) . . ?
 O2 Al4 O18 92.1(2) . . ?
 O2 Al4 O19 90.8(2) . . ?
 O2 Al4 O20 173.7(2) . . ?
 O7 Al4 O2 93.4(2) . . ?
 O7 Al4 O17 89.2(2) . . ?
 O7 Al4 O18 91.6(2) . . ?
 O7 Al4 O19 175.7(2) . . ?
 O7 Al4 O20 92.9(2) . . ?
 O17 Al4 O18 174.0(3) . . ?
 O17 Al4 O19 89.9(3) . . ?
 O17 Al4 O20 86.1(3) . . ?
 O18 Al4 O20 88.0(3) . . ?
 O19 Al4 O18 88.9(3) . . ?
 O19 Al4 O20 82.9(2) . . ?
 Al1 O1 Al2 125.6(2) . 2_565 ?
 Al4 O2 Al2 126.7(3) . . ?
 Al3 O3 Al1 126.5(2) . . ?
 C1 O4 Al3 133.2(5) . . ?
 C2 O5 Al1 132.4(4) . . ?
 C9 O6 Al1 136.7(4) . . ?
 Al3 O7 Al4 128.5(3) . . ?
 C12 O8 Al3 134.2(5) . . ?
 C5 O9 Al1 133.5(4) . . ?
 C6 O10 Al3 133.7(5) . . ?
 C5 O11 Al3 129.6(5) . . ?
 C6 O12 Al1 130.5(5) . . ?
 C2 O13 Al2 134.1(5) . 2_565 ?
 C9 O14 Al2 128.7(5) . 2_565 ?
 C13 O15 Al2 133.3(5) . . ?
 C7 O16 Al2 134.0(5) . . ?
 C13 O17 Al4 132.0(5) . . ?
 C1 O18 Al4 135.2(5) . . ?
 C7 O19 Al4 134.7(5) . . ?
 C12 O20 Al4 131.2(5) . . ?
 O4 C1 C20 116.8(6) . . ?
 O18 C1 O4 123.6(7) . . ?
 O18 C1 C20 119.6(6) . . ?
 O5 C2 O13 123.7(6) . . ?
 O5 C2 C41 114.9(6) . . ?
 O13 C2 C41 121.4(7) . . ?
 C4 C3 C8 118.4(6) . . ?
 C4 C3 C15 125.1(6) . . ?
 C8 C3 C15 116.5(7) . . ?
 C3 C4 C5 121.3(6) . . ?
 C25 C4 C3 121.0(6) . . ?
 C25 C4 C5 117.6(6) . . ?
 O9 C5 C4 115.7(6) . . ?
 O11 C5 O9 126.1(6) . . ?
 O11 C5 C4 118.1(7) . . ?
 O10 C6 C90 115.3(7) . . ?
 O12 C6 O10 125.5(7) . . ?
 O12 C6 C90 119.1(7) . . ?
 O16 C7 O19 124.1(7) . . ?
 O16 C7 C10 115.4(7) . . ?
 O19 C7 C10 120.5(7) . . ?
 C18 C8 C3 118.8(7) . . ?
 C18 C8 C23 120.9(6) . . ?
 C23 C8 C3 120.3(6) . . ?
 O6 C9 C30 116.4(6) . . ?
 O14 C9 O6 124.1(6) . . ?
 O14 C9 C30 119.5(7) . . ?
 C14 C10 C7 124.1(7) . . ?
 C49 C10 C7 117.5(8) . . ?
 C49 C10 C14 118.2(7) . . ?
 C17 C11 C12 121.1(7) . . ?
 C27 C11 C12 118.1(7) . . ?
 C27 C11 C17 120.8(8) . . ?
 O8 C12 C11 115.1(6) . . ?
 O20 C12 O8 126.5(7) . . ?
 O20 C12 C11 118.1(6) . . ?
 O15 C13 O17 124.8(7) . . ?
 O15 C13 C80 109.2(7) . . ?
 O17 C13 C80 125.9(7) . . ?
 C19 C14 C10 125.0(7) . . ?
 C19 C14 C43 116.2(8) . . ?
 C43 C14 C10 118.8(7) . . ?
 C24 C15 C3 120.8(7) . . ?
 C57 C16 C41 119.9(9) . . ?
 C11 C17 C40 122.6(7) . . ?
 C11 C17 C44 118.1(8) . . ?
 C44 C17 C40 119.2(8) . . ?
 C22 C18 C8 122.2(7) . . ?
 C45 C19 C14 121.8(8) . . ?
 C26 C20 C1 117.0(7) . . ?
 C26 C20 C28 121.4(8) . . ?
 C28 C20 C1 121.5(8) . . ?
 C23 C21 C24 120.0(8) . . ?
 C18 C22 C25 120.2(7) . . ?
 C21 C23 C8 120.2(7) . . ?
 C15 C24 C21 122.0(7) . . ?
 C4 C25 C22 119.3(7) . . ?
 C20 C26 C58 119.2(10) . . ?
 C11 C27 C47 120.8(9) . . ?
 C20 C28 C48 126.2(8) . . ?
 C20 C28 C55 117.3(10) . . ?
 C48 C28 C55 116.5(9) . . ?
 C59 C29 C42 116.4(9) . . ?
 C31 C30 C9 112.8(4) . . ?
 C31 C30 C35 120.0 . . ?
 C35 C30 C9 126.6(4) . . ?
 C30 C31 C32 120.0 . . ?
 C33 C32 C31 120.0 . . ?
 C34 C33 C32 120.0 . . ?
 C33 C34 C35 120.0 . . ?
 C33 C34 C39 120.0 . . ?
 C35 C34 C39 120.0 . . ?
 C34 C35 C30 120.0 . . ?
 C36 C35 C30 120.0 . . ?
 C36 C35 C34 120.0 . . ?
 C37 C36 C35 120.0 . . ?
 C38 C37 C36 120.0 . . ?
 C39 C38 C37 120.0 . . ?
 C38 C39 C34 120.0 . . ?
 C46 C40 C17 117.3(9) . . ?
 C16 C41 C2 114.1(7) . . ?
 C42 C41 C2 125.3(8) . . ?
 C42 C41 C16 120.5(7) . . ?
 C29 C42 C60 123.1(9) . . ?
 C41 C42 C29 121.7(8) . . ?
 C41 C42 C60 114.9(9) . . ?
 C51 C43 C14 122.4(8) . . ?
 C51 C43 C61 118.7(9) . . ?
 C61 C43 C14 118.8(9) . . ?
 C52 C44 C17 120.7(9) . . ?
 C52 C44 C56 118.5(10) . . ?
 C56 C44 C17 120.8(10) . . ?
 C19 C45 C63 117.9(9) . . ?
 C50 C46 C40 123.5(12) . . ?
 C52 C47 C27 118.7(9) . . ?
 C69 C48 C28 123.3(10) . . ?
 C66 C49 C10 123.6(9) . . ?
 C46 C50 C56 120.4(11) . . ?
 C63 C51 C43 118.6(9) . . ?
 C44 C52 C47 120.8(9) . . ?
 C55 C53 C68 123.2(11) . . ?
 C58 C54 C55 119.4(10) . . ?
 C53 C55 C28 118.7(12) . . ?
 C53 C55 C54 121.8(11) . . ?
 C54 C55 C28 119.6(10) . . ?
 C50 C56 C44 118.8(10) . . ?
 C16 C57 C62 120.0(10) . . ?
 C54 C58 C26 123.0(11) . . ?
 C29 C59 C64 124.8(11) . . ?
 C42 C60 C67 113.3(10) . . ?
 C62 C60 C42 126.1(10) . . ?
 C62 C60 C67 120.5(9) . . ?
 C66 C61 C43 121.4(9) . . ?
 C60 C62 C57 118.4(9) . . ?
 C51 C63 C45 123.0(10) . . ?
 C67 C64 C59 116.6(11) . . ?
 C49 C66 C61 119.0(9) . . ?
 C64 C67 C60 125.5(10) . . ?
 C69 C68 C53 117.4(11) . . ?
 C48 C69 C68 120.6(13) . . ?
 N1 C70 C65 178.1(16) . . ?
 C72 C71 C76 120.0 . . ?
 C71 C72 C73 120.0 . . ?
 C74 C73 C72 120.0 . . ?
 C75 C74 C73 120.0 . . ?
 C74 C75 C80 120.0 . . ?
 C76 C75 C74 120.0 . . ?
 C76 C75 C80 120.0 . . ?
 C75 C76 C71 120.0 . . ?
 C75 C76 C77 120.0 . . ?
 C77 C76 C71 120.0 . . ?
 C78 C77 C76 120.0 . . ?
 C77 C78 C79 120.0 . . ?
 C80 C79 C78 120.0 . . ?
 C75 C80 C13 122.1(5) . . ?
 C79 C80 C13 117.8(5) . . ?
 C79 C80 C75 120.0 . . ?
 C82 C81 C86 120.0 . . ?
 C83 C82 C81 120.0 . . ?
 C82 C83 C84 120.0 . . ?
 C85 C84 C83 120.0 . . ?
 C84 C85 C86 120.0 . . ?
 C84 C85 C90 120.0 . . ?
 C86 C85 C90 120.0 . . ?
 C85 C86 C81 120.0 . . ?
 C87 C86 C81 120.0 . . ?
 C87 C86 C85 120.0 . . ?
 C86 C87 C88 120.0 . . ?
 C88 C87 C86A 118.7(11) . . ?
 C89 C88 C87 120.0 . . ?
 C88 C89 C90 120.0 . . ?
 C6 C90 C85A 112.6(12) . . ?
 C85 C90 C6 124.8(4) . . ?
 C89 C90 C6 114.9(4) . . ?
 C89 C90 C85 120.0 . . ?
 C89 C90 C85A 123.6(12) . . ?
 N2 C92 C91 152(4) . . ?
 O21 C93 O21 125(2) . 2_565 ?
 O21 C93 C94 132.1(13) . . ?
 O21 C93 C94 132.1(14) 2_565 2_565 ?
 O21 C93 C94 102.0(12) 2_565 . ?
 O21 C93 C94 102.0(12) . 2_565 ?
 C94 C93 C94 35.3(6) . 2_565 ?
 O22 C93 C94 108.6(15) . 2_565 ?
 O22 C93 C94 129.9(17) 2_565 2_565 ?
 O22 C93 C94 108.6(15) 2_565 . ?
 O22 C93 C94 129.9(17) . . ?
 O22 C93 O22 120(3) 2_565 . ?
 C95 C94 C93 118.2(6) . . ?
 C95 C94 C99 120.0 . . ?
 C99 C94 C93 121.8(6) . . ?
 C99 C94 C93 155.2(10) 2_565 . ?
 C99 C94 C95 85.2(8) 2_565 . ?
 C99 C94 C99 35.6(8) 2_565 . ?
 C94 C95 C96 120.0 . . ?
 C95 C96 C97 120.0 . . ?
 C95 C96 C99 55.81(11) . 2_565 ?
 C97 C96 C99 64.36(12) . 2_565 ?
 C96 C97 C98 120.4(2) . 2_565 ?
 C96 C97 C99 73.9(4) . 2_565 ?
 C98 C97 C96 120.3 . . ?
 C98 C97 C98 2.2(17) . 2_565 ?
 C98 C97 C99 46.4(4) . 2_565 ?
 C98 C97 C99 46.5(3) 2_565 2_565 ?
 C97 C98 C97 159.6(4) . 2_565 ?
 C98 C98 C97 117(10) 2_565 . ?
 C98 C98 C97 60(10) 2_565 2_565 ?
 C98 C98 C99 93(9) 2_565 2_565 ?
 C99 C98 C97 84.1(6) 2_565 . ?
 C99 C98 C97 115.9(8) 2_565 2_565 ?
 C94 C99 C95 102.1(2) . 2_565 ?
 C98 C99 C94 122.8(11) 2_565 . ?
 C98 C99 C95 134.1(13) 2_565 2_565 ?
 C85A C86A C87 109(2) . . ?
 C81A C86A C87 131(2) . . ?
 C81A C86A C85A 110(3) . . ?
 C86A C85A C90 110(2) . . ?
 C84A C85A C90 134(3) . . ?
 C84A C85A C86A 115(3) . . ?
 C83A C84A C85A 128(3) . . ?
 C81A C82A C83A 123(3) . . ?
 C82A C81A C86A 125(3) . . ?
 C84A C83A C82A 115(3) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.717 0.000 0.000 465.9 112.2 ?
 2 0.186 0.000 0.500 465.9 112.2 ?
 3 -0.354 0.500 0.000 465.9 112.2 ?
 4 -0.311 0.500 0.500 465.9 112.2 ?
 5 0.250 0.750 0.718 123.3 32.5 ?
 6 0.250 0.750 0.218 123.3 32.4 ?
 7 0.243 0.184 0.842 13.1 1.9 ?
 8 0.243 0.316 0.342 13.1 2.0 ?
 9 0.257 0.184 0.342 13.1 1.9 ?
 10 0.257 0.316 0.842 13.1 1.9 ?
 11 0.750 0.250 0.282 123.3 32.4 ?
 12 0.750 0.250 0.782 123.3 32.5 ?
 13 0.743 0.684 0.158 13.1 1.9 ?
 14 0.743 0.816 0.658 13.1 1.9 ?
 15 0.757 0.684 0.658 13.1 1.9 ?
 16 0.757 0.816 0.158 13.1 1.9 ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.177
_oxdiff_exptl_absorpt_empirical_full_min  0.670
# start Validation Reply Form
_vrf_PLAT029_AlOC-138
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.895 Why?  
RESPONSE: This is due to the lack of completeness. The completeness of 
data is less than the usual 99-100%, however it is only the very high angle
data that is incomplete, which does not affect the accuracy of the structure.
;

data_AlOC-139
_audit_creation_date               2023-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C176 H120 Al8 O40, 2(C11 H8 O2), 2(C2 H3 N)'
_chemical_formula_sum              'C202 H142 Al8 N2 O44'
_chemical_formula_weight           3517.01
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al Ag C N O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             13
_space_group_name_H-M_alt          'P 1 2/c 1'
_space_group_name_Hall             '-P 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'

_cell_length_a                     17.6007(2)
_cell_length_b                     16.1038(2)
_cell_length_c                     71.1974(7)
_cell_angle_alpha                  90
_cell_angle_beta                   95.1650(10)
_cell_angle_gamma                  90
_cell_volume                       20098.1(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      47067
_cell_measurement_temperature      99.97(17)
_cell_measurement_theta_max        48.6990
_cell_measurement_theta_min        2.1690
_shelx_estimated_absorpt_T_max     0.939
_shelx_estimated_absorpt_T_min     0.884
_exptl_absorpt_coefficient_mu      0.635
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.54643
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.162
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               7296
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0299
_diffrn_reflns_av_unetI/netI       0.0285
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         74
_diffrn_reflns_limit_l_min         -76
_diffrn_reflns_number              94601
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          46.112
_diffrn_reflns_theta_max           46.112
_diffrn_reflns_theta_min           2.191
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.97(17)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     51.00  88.00   0.25    3.00    --   49.34-112.00-119.00  148
  2  ω    -92.00 -12.00   0.25    3.00    --  -51.06 112.00 -27.00  320
  3  ω     21.00  96.00   0.25    3.00    --   49.34-125.00-120.00  300
  4  ω     33.00  99.00   0.25    3.00    --   49.34  57.00 -30.00  264
  5  ω    -43.00  23.00   0.25    3.00    --  -51.06  38.00-150.00  264
  6  ω   -124.00 -58.00   0.25    3.00    --  -51.06 -38.00 -90.00  264
  7  ω   -123.00 -51.00   0.25    3.00    --  -51.06 -57.00-120.00  288
  8  ω   -123.00 -35.00   0.25    3.00    --  -51.06 -57.00  60.00  352
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0519874000
_diffrn_orient_matrix_UB_12        0.0229227000
_diffrn_orient_matrix_UB_13        0.0139265000
_diffrn_orient_matrix_UB_21        0.0040907000
_diffrn_orient_matrix_UB_22        -0.0783549000
_diffrn_orient_matrix_UB_23        0.0062974000
_diffrn_orient_matrix_UB_31        0.0558442000
_diffrn_orient_matrix_UB_32        -0.0156701000
_diffrn_orient_matrix_UB_33        -0.0111026000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  21750
_reflns_number_total               26036
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       46.05
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.694
_refine_diff_density_min           -1.561
_refine_diff_density_rms           0.082
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.019
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2278
_refine_ls_number_reflns           26036
_refine_ls_number_restraints       128
_refine_ls_R_factor_all            0.1120
_refine_ls_R_factor_gt             0.1012
_refine_ls_restrained_S_all        1.024
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1695P)²+57.6656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2780
_refine_ls_wR_factor_ref           0.2881
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, H11 of O11, H22 of O22, H1 of O1, H2 of O2, H5
  of O5, H7 of O7, H9 of O9
 At 1.5 times of:
  All C(H,H,H) groups, H44 of O44, H40 of O40
2. Restrained distances
 H202-H202_$1
 2 with sigma of 0.02
3. Rigid bond restraints
 C160, C161, C159, C158, C157, C162, C186, C130, C139, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(C201) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C194) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C130) \\sim Ueq, Uanis(C186) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C196) \\sim Ueq, Uanis(C193) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C197) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C200) \\sim Ueq, Uanis(C161) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C159) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C175) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C170) \\sim Ueq, Uanis(C203) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C202) = Uanis(C199) = Uanis(C198) = Uanis(C182) = Uanis(C112) =
Uanis(C164) = Uanis(C126) = Uanis(C85) = Uanis(C54) = Uanis(C29)
5. Others
 Fixed Sof: C170(0.5) H170(0.5) C192(0.5) H192(0.5) C197(0.5) H197(0.5)
 C200(0.5) H200(0.5) C203(0.5) H203(0.5) C204(0.5) H204(0.5) C205(0.5)
 H205(0.5) C206(0.5) H206(0.5)
6.a Riding coordinates:
 O40(H40), O44(H44)
6.b :
 C157(C158,C159,C160,C161,C162)
6.c Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O5(H5), O7(H7), O9(H9), O11(H11), O12(H12), O22(H22),
 C27(H27), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C75(H75), C77(H77),
  C78(H78), C80(H80), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C106(H106), C108(H108), C109(H109),
 C110(H110), C113(H113), C114(H114), C115(H115), C116(H116), C118(H118),
 C119(H119), C121(H121), C123(H123), C125(H125), C126(H126), C128(H128),
 C129(H129), C130(H130), C131(H131), C132(H132), C133(H133), C135(H135),
 C136(H136), C137(H137), C138(H138), C139(H139), C140(H140), C141(H141),
 C142(H142), C143(H143), C144(H144), C145(H145), C146(H146), C148(H148),
 C149(H149), C150(H150), C151(H151), C152(H152), C153(H153), C154(H154),
 C155(H155), C156(H156), C158(H158), C159(H159), C160(H160), C161(H161),
 C163(H163), C166(H166), C167(H167), C168(H168), C169(H169), C170(H170),
 C171(H171), C172(H172), C173(H173), C174(H174), C176(H176), C177(H177),
 C178(H178), C179(H179), C180(H180), C181(H181), C182(H182), C183(H183),
 C184(H184), C185(H185), C186(H186), C187(H187), C188(H188), C189(H189),
 C190(H190), C191(H191), C192(H192), C195(H195), C197(H197), C198(H198),
 C199(H199), C200(H200), C202(H202), C203(H203), C204(H204), C205(H205),
 C206(H206)
6.d Idealised Me refined as rotating group:
 C193(H19a,H19b,H19c), C194(H19d,H19e,H19f)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Al1 Al 0.69001(8) 0.49617(9) 0.32909(2) 0.0361(4) Uani 1 1 d . . . . .
 Al2 Al 0.71792(8) 0.47485(10) 0.41419(2) 0.0382(4) Uani 1 1 d . . . . .
 Al3 Al 0.34389(8) 0.50580(10) 0.32521(2) 0.0400(4) Uani 1 1 d . . . . .
 Al4 Al 0.51310(8) 0.47759(10) 0.30973(2) 0.0398(4) Uani 1 1 d . . . . .
 Al5 Al 0.54744(8) 0.44230(10) 0.42828(2) 0.0407(4) Uani 1 1 d . . . . .
 Al6 Al 0.37018(8) 0.47398(10) 0.40972(2) 0.0400(4) Uani 1 1 d . . . . .
 Al7 Al 0.77575(8) 0.51241(10) 0.37235(2) 0.0382(4) Uani 1 1 d . . . . .
 Al8 Al 0.28767(8) 0.52559(10) 0.36802(2) 0.0399(4) Uani 1 1 d . . . . .
 O1 O 0.70247(18) 0.4713(2) 0.35444(4) 0.0352(8) Uani 1 1 d . . . . .
 H1 H 0.667899 0.433724 0.358754 0.042 Uiso 1 1 calc R . . . .
 O2 O 0.47432(19) 0.4916(2) 0.41194(5) 0.0402(8) Uani 1 1 d . . . . .
 H2 H 0.491998 0.530485 0.403719 0.048 Uiso 1 1 calc R . . . .
 O3 O 0.85281(19) 0.5057(2) 0.35544(5) 0.0449(9) Uani 1 1 d . . . . .
 O4 O 0.75483(18) 0.3702(2) 0.40605(5) 0.0399(8) Uani 1 1 d . . . . .
 O5 O 0.44197(18) 0.4660(2) 0.32690(4) 0.0373(8) Uani 1 1 d . . . . .
 H5 H 0.457542 0.436317 0.337776 0.045 Uiso 1 1 calc R . . . .
 O6 O 0.6929(2) 0.5278(2) 0.30357(5) 0.0435(9) Uani 1 1 d . . . . .
 O7 O 0.70778(18) 0.5188(2) 0.39036(4) 0.0367(8) Uani 1 1 d . . . . .
 H7 H 0.662887 0.547750 0.387005 0.044 Uiso 1 1 calc R . . . .
 O8 O 0.3743(2) 0.6132(2) 0.31744(5) 0.0436(9) Uani 1 1 d . . . . .
 O9 O 0.61855(18) 0.4373(2) 0.41127(5) 0.0387(8) Uani 1 1 d . . . . .
 H9 H 0.602920 0.412913 0.399722 0.046 Uiso 1 1 calc R . . . .
 O10 O 0.8532(2) 0.5561(2) 0.39008(5) 0.0447(9) Uani 1 1 d . . . . .
 O11 O 0.58680(18) 0.5160(2) 0.32787(5) 0.0373(8) Uani 1 1 d . . . . .
 H11 H 0.569774 0.548897 0.337385 0.045 Uiso 1 1 calc R . . . .
 O12 O 0.35477(19) 0.5399(2) 0.35005(5) 0.0389(8) Uani 1 1 d . . . . .
 H12 H 0.399772 0.567754 0.353918 0.047 Uiso 1 1 calc R . . . .
 O13 O 0.79561(19) 0.4713(2) 0.32730(5) 0.0419(8) Uani 1 1 d . . . . .
 O14 O 0.26451(19) 0.4483(2) 0.41042(5) 0.0464(9) Uani 1 1 d . . . . .
 O15 O 0.67237(19) 0.3834(2) 0.32194(5) 0.0414(8) Uani 1 1 d . . . . .
 O16 O 0.31020(19) 0.6295(2) 0.38032(5) 0.0424(8) Uani 1 1 d . . . . .
 O17 O 0.82094(19) 0.5122(2) 0.41818(5) 0.0439(9) Uani 1 1 d . . . . .
 O18 O 0.80789(18) 0.4028(2) 0.37964(5) 0.0415(8) Uani 1 1 d . . . . .
 O19 O 0.71206(19) 0.6114(2) 0.33448(5) 0.0418(8) Uani 1 1 d . . . . .
 O20 O 0.5488(2) 0.3672(2) 0.31328(5) 0.0437(9) Uani 1 1 d . . . . .
 O21 O 0.21329(19) 0.5856(2) 0.35168(5) 0.0456(9) Uani 1 1 d . . . . .
 O22 O 0.36039(18) 0.4717(2) 0.38397(5) 0.0393(8) Uani 1 1 d . . . . .
 H22 H 0.395918 0.439947 0.378250 0.047 Uiso 1 1 calc R . . . .
 O23 O 0.34816(19) 0.5907(2) 0.40971(5) 0.0433(9) Uani 1 1 d . . . . .
 O24 O 0.7317(2) 0.4294(2) 0.43894(5) 0.0459(9) Uani 1 1 d . . . . .
 O25 O 0.6903(2) 0.5797(2) 0.42447(5) 0.0455(9) Uani 1 1 d . . . . .
 O26 O 0.25184(19) 0.4213(2) 0.35746(5) 0.0443(9) Uani 1 1 d . . . . .
 O27 O 0.57802(19) 0.4906(2) 0.29008(5) 0.0448(9) Uani 1 1 d . . . . .
 O28 O 0.5671(2) 0.4220(2) 0.37083(5) 0.0494(9) Uani 1 1 d . . . . .
 O29 O 0.6171(2) 0.3872(2) 0.44643(5) 0.0464(9) Uani 1 1 d . . . . .
 O30 O 0.5831(2) 0.5488(2) 0.43719(5) 0.0430(8) Uani 1 1 d . . . . .
 O31 O 0.4811(2) 0.5892(2) 0.30387(5) 0.0451(9) Uani 1 1 d . . . . .
 O32 O 0.3666(2) 0.4780(2) 0.43648(5) 0.0483(9) Uani 1 1 d . . . . .
 O33 O 0.5092(2) 0.3348(2) 0.42135(5) 0.0485(9) Uani 1 1 d . . . . .
 O34 O 0.7550(2) 0.6251(2) 0.36471(5) 0.0441(9) Uani 1 1 d . . . . .
 O35 O 0.3869(2) 0.3555(2) 0.41096(5) 0.0468(9) Uani 1 1 d . . . . .
 O36 O 0.30764(19) 0.3977(2) 0.33094(5) 0.0444(9) Uani 1 1 d . . . . .
 O37 O 0.4835(2) 0.4436(3) 0.44820(5) 0.0515(10) Uani 1 1 d . . . . .
 O38 O 0.4410(2) 0.4362(2) 0.29039(5) 0.0471(9) Uani 1 1 d . . . . .
 O39 O 0.20920(19) 0.5095(2) 0.38442(5) 0.0422(9) Uani 1 1 d . . . . .
 O40 O 0.4508(2) 0.3748(2) 0.36268(5) 0.0455(9) Uani 1 1 d . . . . .
 H40 H 0.405697 0.363743 0.357939 0.068 Uiso 1 1 d R . . . .
 O41 O 0.3277(2) 0.4726(2) 0.29954(5) 0.0477(9) Uani 1 1 d . . . . .
 O42 O 0.2427(2) 0.5476(2) 0.32280(5) 0.0467(9) Uani 1 1 d . . . . .
 O43 O 0.5150(3) 0.5729(4) 0.36121(9) 0.114(3) Uani 1 1 d . . . . .
 C1 C 0.7942(3) 0.3529(3) 0.39249(8) 0.0416(13) Uani 1 1 d . . . . .
 C2 C 0.8521(3) 0.4744(3) 0.33917(7) 0.0377(12) Uani 1 1 d . . . . .
 O44 O 0.5624(3) 0.6013(4) 0.39053(8) 0.0916(16) Uani 1 1 d . . . . .
 H44 H 0.589776 0.607511 0.401146 0.137 Uiso 1 1 d R . . . .
 C3 C 0.5203(3) 0.3637(3) 0.36573(7) 0.0394(12) Uani 1 1 d . . . . .
 C4 C 0.6889(3) 0.3898(3) 0.44903(7) 0.0413(13) Uani 1 1 d . . . . .
 C5 C 0.2720(3) 0.3739(4) 0.34459(8) 0.0450(13) Uani 1 1 d . . . . .
 C6 C 0.7323(3) 0.6526(3) 0.34878(8) 0.0422(13) Uani 1 1 d . . . . .
 C7 C 0.6442(3) 0.5206(3) 0.28975(7) 0.0412(13) Uani 1 1 d . . . . .
 C8 C 0.4157(3) 0.4623(4) 0.45008(8) 0.0454(13) Uani 1 1 d . . . . .
 C9 C 0.6158(3) 0.3394(3) 0.31622(7) 0.0393(12) Uani 1 1 d . . . . .
 C10 C 0.3913(3) 0.4651(4) 0.46937(7) 0.0451(13) Uani 1 1 d . . . . .
 C11 C 0.2070(3) 0.4702(4) 0.39945(8) 0.0447(13) Uani 1 1 d . . . . .
 C12 C 0.9262(3) 0.4411(4) 0.33409(8) 0.0471(14) Uani 1 1 d . . . . .
 C13 C 0.1293(3) 0.4440(4) 0.40460(8) 0.0464(13) Uani 1 1 d . . . . .
 C14 C 0.6312(3) 0.2500(3) 0.31297(8) 0.0480(14) Uani 1 1 d . . . . .
 C15 C 0.8640(3) 0.5493(4) 0.40773(8) 0.0444(13) Uani 1 1 d . . . . .
 C16 C 0.6336(3) 0.5975(4) 0.43298(7) 0.0447(13) Uani 1 1 d . . . . .
 C17 C 0.3272(3) 0.6442(4) 0.39753(7) 0.0408(13) Uani 1 1 d . . . . .
 C18 C 0.4295(3) 0.6363(3) 0.30870(7) 0.0432(13) Uani 1 1 d . . . . .
 C19 C 0.8247(3) 0.2680(4) 0.39172(9) 0.0529(15) Uani 1 1 d . . . . .
 C20 C 0.5520(3) 0.2794(4) 0.36405(8) 0.0494(14) Uani 1 1 d . . . . .
 C21 C 0.3211(3) 0.7328(4) 0.40362(8) 0.0466(13) Uani 1 1 d . . . . .
 C22 C 0.2049(3) 0.5889(4) 0.33399(8) 0.0457(13) Uani 1 1 d . . . . .
 C23 C 0.7271(4) 0.7451(4) 0.34680(8) 0.0516(14) Uani 1 1 d . . . . .
 C24 C 0.7240(3) 0.3408(4) 0.46516(8) 0.0490(14) Uani 1 1 d . . . . .
 C25 C 0.3688(3) 0.4387(4) 0.28818(7) 0.0467(14) Uani 1 1 d . . . . .
 C26 C 0.9328(3) 0.5904(4) 0.41767(8) 0.0490(14) Uani 1 1 d . . . . .
 C27 C 0.4523(3) 0.2278(4) 0.33911(8) 0.0501(14) Uani 1 1 d . . . . .
 H27 H 0.428352 0.279396 0.338450 0.060 Uiso 1 1 calc R . . . .
 C28 C 0.4447(3) 0.3108(4) 0.41485(8) 0.0458(13) Uani 1 1 d . . . . .
 C29 C 0.3318(5) 0.4003(7) 0.27074(12) 0.1083(11) Uani 1 1 d . . . . .
 C30 C 0.4364(4) 0.7261(4) 0.30386(8) 0.0542(15) Uani 1 1 d . . . . .
 C31 C 0.5529(3) 0.1353(3) 0.35217(9) 0.0527(15) Uani 1 1 d . . . . .
 C32 C 0.5171(3) 0.2157(4) 0.35169(8) 0.0491(14) Uani 1 1 d . . . . .
 C33 C 0.1438(3) 0.6449(4) 0.32488(9) 0.0602(17) Uani 1 1 d . . . . .
 C34 C 0.2525(3) 0.2849(4) 0.34612(9) 0.0561(15) Uani 1 1 d . . . . .
 C35 C 0.5309(3) 0.6223(5) 0.37390(10) 0.0621(17) Uani 1 1 d . . . . .
 C36 C 0.4352(3) 0.2214(4) 0.41090(9) 0.0547(15) Uani 1 1 d . . . . .
 C37 C 0.5851(4) 0.2011(4) 0.30003(8) 0.0567(16) Uani 1 1 d . . . . .
 C38 C 0.6645(4) 0.5512(4) 0.27107(8) 0.0598(17) Uani 1 1 d . . . . .
 C39 C 0.4328(3) 0.4255(4) 0.48502(8) 0.0518(15) Uani 1 1 d . . . . .
 C40 C 0.3170(3) 0.7574(4) 0.42317(8) 0.0529(15) Uani 1 1 d . . . . .
 C41 C 0.1118(3) 0.4336(4) 0.42379(8) 0.0511(14) Uani 1 1 d . . . . .
 C42 C 0.9954(3) 0.6225(4) 0.40816(8) 0.0502(14) Uani 1 1 d . . . . .
 C43 C 0.6225(4) 0.6864(4) 0.43855(9) 0.0600(16) Uani 1 1 d . . . . .
 C44 C 0.7934(3) 0.3658(4) 0.47538(8) 0.0549(15) Uani 1 1 d . . . . .
 C45 C 0.0747(3) 0.4303(4) 0.39023(8) 0.0568(16) Uani 1 1 d . . . . .
 H45 H 0.086610 0.438773 0.377914 0.068 Uiso 1 1 calc R . . . .
 C46 C 0.5172(4) 0.7094(4) 0.37184(9) 0.0642(16) Uani 1 1 d . U . . .
 C47 C 0.8373(3) 0.2142(4) 0.40811(11) 0.0640(18) Uani 1 1 d . . . . .
 C48 C 0.4061(3) 0.4371(4) 0.50323(8) 0.0574(16) Uani 1 1 d . . . . .
 C49 C 0.3731(4) 0.7803(4) 0.30162(8) 0.0643(18) Uani 1 1 d . . . . .
 C50 C 0.0368(3) 0.4056(4) 0.42667(9) 0.0610(17) Uani 1 1 d . . . . .
 C51 C 0.0018(3) 0.4040(4) 0.39328(10) 0.0625(17) Uani 1 1 d . . . . .
 H51 H -0.034387 0.394933 0.383145 0.075 Uiso 1 1 calc R . . . .
 C52 C 0.8384(4) 0.2385(4) 0.37408(10) 0.0684(18) Uani 1 1 d . . . . .
 H52 H 0.833290 0.274336 0.363806 0.082 Uiso 1 1 calc R . . . .
 C53 C 0.9920(3) 0.4731(4) 0.34229(8) 0.0552(16) Uani 1 1 d . . . . .
 H53 H 0.989566 0.514923 0.351234 0.066 Uiso 1 1 calc R . . . .
 C54 C 0.3788(5) 0.3757(7) 0.25738(11) 0.1083(11) Uani 1 1 d . . . . .
 H54 H 0.430961 0.384656 0.259748 0.130 Uiso 1 1 calc R . . . .
 C55 C 0.3172(4) 0.7923(4) 0.38999(9) 0.0598(16) Uani 1 1 d . . . . .
 H55 H 0.321775 0.776227 0.377593 0.072 Uiso 1 1 calc R . . . .
 C56 C 0.6945(4) 0.2159(4) 0.32284(10) 0.0663(18) Uani 1 1 d . . . . .
 H56 H 0.723068 0.248482 0.331654 0.080 Uiso 1 1 calc R . . . .
 C57 C 0.2385(4) 0.2340(4) 0.33013(11) 0.0641(18) Uani 1 1 d . . . . .
 C58 C -0.0160(3) 0.3917(4) 0.41107(9) 0.0586(16) Uani 1 1 d . . . . .
 H58 H -0.064738 0.373409 0.413053 0.070 Uiso 1 1 calc R . . . .
 C59 C 0.6184(3) 0.2594(4) 0.37537(10) 0.0610(17) Uani 1 1 d . . . . .
 H59 H 0.642222 0.300538 0.382942 0.073 Uiso 1 1 calc R . . . .
 C60 C 0.9299(3) 0.3709(4) 0.32173(9) 0.0594(16) Uani 1 1 d . . . . .
 C61 C 0.4241(4) 0.1652(4) 0.32792(9) 0.0615(17) Uani 1 1 d . . . . .
 H61 H 0.380931 0.174844 0.319703 0.074 Uiso 1 1 calc R . . . .
 C62 C 0.9990(3) 0.6212(4) 0.38857(9) 0.0617(17) Uani 1 1 d . . . . .
 H62 H 0.958465 0.599988 0.380746 0.074 Uiso 1 1 calc R . . . .
 C63 C 0.3276(3) 0.5118(4) 0.47204(9) 0.0582(16) Uani 1 1 d . . . . .
 H63 H 0.300803 0.536884 0.461697 0.070 Uiso 1 1 calc R . . . .
 C64 C 0.3197(4) 0.7032(5) 0.43856(8) 0.0636(17) Uani 1 1 d . . . . .
 H64 H 0.326909 0.646717 0.436648 0.076 Uiso 1 1 calc R . . . .
 C65 C 0.3433(4) 0.4886(5) 0.50504(9) 0.0646(18) Uani 1 1 d . . . . .
 H65 H 0.328867 0.500098 0.517017 0.077 Uiso 1 1 calc R . . . .
 C66 C 0.2978(4) 0.7573(4) 0.30265(9) 0.0696(19) Uani 1 1 d . . . . .
 H66 H 0.286686 0.702756 0.305687 0.083 Uiso 1 1 calc R . . . .
 C67 C 0.5216(4) 0.0746(4) 0.33999(10) 0.0673(18) Uani 1 1 d . . . . .
 H67 H 0.545465 0.023134 0.339850 0.081 Uiso 1 1 calc R . . . .
 C68 C 0.9357(4) 0.5936(5) 0.43687(9) 0.0691(19) Uani 1 1 d . . . . .
 H68 H 0.895764 0.571493 0.442961 0.083 Uiso 1 1 calc R . . . .
 C69 C 0.6071(4) 0.5772(4) 0.25848(8) 0.0641(17) Uani 1 1 d . . . . .
 H69 H 0.557357 0.572176 0.261741 0.077 Uiso 1 1 calc R . . . .
 C70 C 0.1305(4) 0.7253(4) 0.33185(10) 0.0659(18) Uani 1 1 d . . . . .
 C71 C 0.6887(4) 0.2710(4) 0.47022(10) 0.0679(18) Uani 1 1 d . . . . .
 H71 H 0.641827 0.257243 0.463909 0.082 Uiso 1 1 calc R . . . .
 C72 C 1.0628(4) 0.4459(5) 0.33784(10) 0.0697(19) Uani 1 1 d . . . . .
 H72 H 1.106683 0.469719 0.343819 0.084 Uiso 1 1 calc R . . . .
 C73 C 0.3882(5) 0.8660(4) 0.29753(9) 0.0705(19) Uani 1 1 d . . . . .
 C74 C 0.6103(5) 0.1164(4) 0.29700(11) 0.071(2) Uani 1 1 d . . . . .
 C75 C 0.6181(4) 0.1209(4) 0.36435(11) 0.073(2) Uani 1 1 d . . . . .
 H75 H 0.640205 0.068440 0.364634 0.088 Uiso 1 1 calc R . . . .
 C76 C 1.0589(3) 0.6567(4) 0.41944(10) 0.0637(17) Uani 1 1 d . . . . .
 C77 C 0.5086(4) 0.7549(4) 0.30166(9) 0.0680(18) Uani 1 1 d . . . . .
 H77 H 0.548984 0.717465 0.302273 0.082 Uiso 1 1 calc R . . . .
 C78 C 0.1618(4) 0.4491(5) 0.43984(9) 0.0705(19) Uani 1 1 d . . . . .
 H78 H 0.210769 0.468308 0.438399 0.085 Uiso 1 1 calc R . . . .
 C79 C 0.8239(4) 0.3128(5) 0.49060(9) 0.0648(18) Uani 1 1 d . . . . .
 C80 C 0.5195(4) 0.2277(4) 0.28934(9) 0.0676(19) Uani 1 1 d . . . . .
 H80 H 0.502472 0.281808 0.290870 0.081 Uiso 1 1 calc R . . . .
 C81 C 0.3043(4) 0.8439(4) 0.42660(10) 0.0683(18) Uani 1 1 d . . . . .
 C82 C 0.5494(4) 0.7162(4) 0.43724(10) 0.0660(18) Uani 1 1 d . . . . .
 H82 H 0.509230 0.680946 0.433297 0.079 Uiso 1 1 calc R . . . .
 C83 C 0.4961(4) 0.3723(4) 0.48392(8) 0.0591(16) Uani 1 1 d . . . . .
 H83 H 0.514357 0.362114 0.472281 0.071 Uiso 1 1 calc R . . . .
 C84 C 0.2365(4) 0.2597(5) 0.31194(11) 0.076(2) Uani 1 1 d . . . . .
 H84 H 0.247076 0.314980 0.309402 0.091 Uiso 1 1 calc R . . . .
 C85 C 0.3519(5) 0.3378(7) 0.24040(12) 0.1083(11) Uani 1 1 d . . . . .
 H85 H 0.385067 0.323940 0.231439 0.130 Uiso 1 1 calc R . . . .
 C86 C 0.2490(4) 0.2542(5) 0.36408(12) 0.077(2) Uani 1 1 d . . . . .
 H86 H 0.258234 0.289695 0.374335 0.093 Uiso 1 1 calc R . . . .
 C87 C 0.6502(4) 0.1808(4) 0.37577(13) 0.083(2) Uani 1 1 d . . . . .
 H87 H 0.693407 0.169233 0.383844 0.100 Uiso 1 1 calc R . . . .
 C88 C 1.0626(4) 0.6512(4) 0.38091(10) 0.0647(17) Uani 1 1 d . . . . .
 H88 H 1.064177 0.649955 0.367892 0.078 Uiso 1 1 calc R . . . .
 C89 C 0.3028(4) 0.5224(5) 0.48974(9) 0.0715(19) Uani 1 1 d . . . . .
 H89 H 0.258523 0.552370 0.491199 0.086 Uiso 1 1 calc R . . . .
 C90 C 0.4171(4) 0.1950(4) 0.39325(11) 0.0712(19) Uani 1 1 d . . . . .
 H90 H 0.404902 0.234150 0.383859 0.085 Uiso 1 1 calc R . . . .
 C91 C 0.8665(4) 0.3238(4) 0.31440(9) 0.0640(17) Uani 1 1 d . . . . .
 H91 H 0.817904 0.339927 0.317092 0.077 Uiso 1 1 calc R . . . .
 C92 C 0.5304(4) 0.3358(5) 0.49962(9) 0.076(2) Uani 1 1 d . . . . .
 H92 H 0.572033 0.301246 0.498510 0.092 Uiso 1 1 calc R . . . .
 C93 C 0.1054(4) 0.6171(5) 0.30852(10) 0.077(2) Uani 1 1 d . . . . .
 H93 H 0.118284 0.566055 0.303564 0.092 Uiso 1 1 calc R . . . .
 C94 C 0.2997(5) 0.9015(4) 0.41200(11) 0.076(2) Uani 1 1 d . . . . .
 H94 H 0.291851 0.957263 0.414581 0.091 Uiso 1 1 calc R . . . .
 C95 C 0.3068(5) 0.8765(4) 0.39376(11) 0.077(2) Uani 1 1 d . . . . .
 H95 H 0.304583 0.915227 0.384041 0.092 Uiso 1 1 calc R . . . .
 C96 C 0.4572(4) 0.0874(4) 0.32823(10) 0.0693(18) Uani 1 1 d . . . . .
 H96 H 0.436054 0.044883 0.320616 0.083 Uiso 1 1 calc R . . . .
 C97 C 0.5052(4) 0.3486(5) 0.51728(10) 0.079(2) Uani 1 1 d . . . . .
 H97 H 0.529603 0.322871 0.527863 0.095 Uiso 1 1 calc R . . . .
 C98 C 0.8320(4) 0.2401(5) 0.42669(10) 0.0714(19) Uani 1 1 d . . . . .
 H98 H 0.818039 0.294633 0.428994 0.086 Uiso 1 1 calc R . . . .
 C99 C 0.8308(4) 0.4410(5) 0.47268(9) 0.076(2) Uani 1 1 d . . . . .
 H99 H 0.812464 0.476468 0.463006 0.092 Uiso 1 1 calc R . . . .
 C100 C 0.4475(4) 0.1641(4) 0.42601(11) 0.0728(19) Uani 1 1 d . . . . .
 C101 C 1.1248(4) 0.6835(4) 0.39209(11) 0.0682(18) Uani 1 1 d . . . . .
 H101 H 1.167797 0.702621 0.386720 0.082 Uiso 1 1 calc R . . . .
 C102 C 0.7864(5) 0.2406(5) 0.49468(10) 0.078(2) Uani 1 1 d . . . . .
 H102 H 0.806846 0.206776 0.504447 0.093 Uiso 1 1 calc R . . . .
 C103 C 1.1209(4) 0.6863(5) 0.41067(11) 0.0718(19) Uani 1 1 d . . . . .
 H103 H 1.161630 0.709146 0.418151 0.086 Uiso 1 1 calc R . . . .
 C104 C 0.8743(4) 0.2546(5) 0.30337(11) 0.077(2) Uani 1 1 d . . . . .
 H104 H 0.831346 0.225010 0.298670 0.092 Uiso 1 1 calc R . . . .
 C105 C 0.6577(5) 0.7784(4) 0.34034(11) 0.081(2) Uani 1 1 d . . . . .
 H105 H 0.616774 0.743363 0.336969 0.098 Uiso 1 1 calc R . . . .
 C106 C 0.6764(5) 0.0883(5) 0.30736(14) 0.092(3) Uani 1 1 d . . . . .
 H106 H 0.693102 0.034544 0.305289 0.111 Uiso 1 1 calc R . . . .
 C107 C 0.7891(4) 0.7959(4) 0.35083(11) 0.0726(19) Uani 1 1 d . . . . .
 C108 C 0.4613(6) 0.8906(5) 0.29643(11) 0.085(2) Uani 1 1 d . . . . .
 H108 H 0.470380 0.946366 0.294082 0.102 Uiso 1 1 calc R . . . .
 C109 C 0.4442(5) 0.3994(5) 0.51894(9) 0.077(2) Uani 1 1 d . . . . .
 H109 H 0.427782 0.409048 0.530798 0.092 Uiso 1 1 calc R . . . .
 C110 C 0.2981(5) 0.8713(5) 0.44531(11) 0.087(2) Uani 1 1 d . . . . .
 H110 H 0.291039 0.927553 0.447568 0.105 Uiso 1 1 calc R . . . .
 C111 C 0.7414(5) 0.5570(6) 0.26633(10) 0.091(3) Uani 1 1 d . . . . .
 C112 C 0.2515(5) 0.3852(7) 0.26733(12) 0.1083(11) Uani 1 1 d . . . . .
 C113 C 1.0562(4) 0.6586(6) 0.43890(10) 0.085(2) Uani 1 1 d . . . . .
 H113 H 1.097526 0.681388 0.446174 0.102 Uiso 1 1 calc R . . . .
 C114 C 0.0167(4) 0.3940(6) 0.44515(10) 0.084(2) Uani 1 1 d . . . . .
 H114 H -0.032258 0.375865 0.446963 0.101 Uiso 1 1 calc R . . . .
 C115 C 1.0692(4) 0.3868(6) 0.32529(13) 0.090(3) Uani 1 1 d . . . . .
 H115 H 1.117035 0.372483 0.321725 0.108 Uiso 1 1 calc R . . . .
 C116 C 0.9986(5) 0.6301(6) 0.44772(10) 0.092(3) Uani 1 1 d . . . . .
 H116 H 0.999351 0.633856 0.460767 0.111 Uiso 1 1 calc R . . . .
 C117 C 0.6844(5) 0.7385(5) 0.44516(12) 0.082(2) Uani 1 1 d . . . . .
 C118 C 0.5227(6) 0.8376(6) 0.29858(12) 0.091(2) Uani 1 1 d . . . . .
 H118 H 0.572142 0.857079 0.297974 0.110 Uiso 1 1 calc R . . . .
 C119 C 0.3118(5) 0.7323(5) 0.45674(10) 0.083(2) Uani 1 1 d . . . . .
 H119 H 0.312934 0.695337 0.466787 0.100 Uiso 1 1 calc R . . . .
 C120 C 0.2201(5) 0.1466(5) 0.33368(14) 0.089(3) Uani 1 1 d . . . . .
 C121 C 0.2204(5) 0.1210(6) 0.35281(14) 0.094(3) Uani 1 1 d . . . . .
 H121 H 0.211958 0.065267 0.355317 0.113 Uiso 1 1 calc R . . . .
 C122 C 0.0720(4) 0.7742(5) 0.32213(11) 0.080(2) Uani 1 1 d . . . . .
 C123 C 0.7169(5) 0.1353(4) 0.32012(13) 0.083(2) Uani 1 1 d . . . . .
 H123 H 0.759601 0.113659 0.327080 0.100 Uiso 1 1 calc R . . . .
 C124 C 0.8594(5) 0.1315(5) 0.40519(13) 0.085(2) Uani 1 1 d . . . . .
 C125 C 0.7199(5) 0.2180(5) 0.48463(12) 0.087(2) Uani 1 1 d . . . . .
 H125 H 0.695619 0.168638 0.487272 0.104 Uiso 1 1 calc R . . . .
 C126 C 0.2766(4) 0.3220(7) 0.23739(12) 0.1083(11) Uani 1 1 d . . . . .
 H126 H 0.258134 0.294462 0.226435 0.130 Uiso 1 1 calc R . . . .
 C127 C 1.0032(4) 0.3448(6) 0.31719(12) 0.086(2) Uani 1 1 d . . . . .
 C128 C 0.5699(6) 0.0680(5) 0.28390(13) 0.091(2) Uani 1 1 d . . . . .
 H128 H 0.587695 0.014947 0.281616 0.109 Uiso 1 1 calc R . . . .
 C129 C 0.5067(7) 0.0937(5) 0.27438(12) 0.096(3) Uani 1 1 d . . . . .
 H129 H 0.479430 0.057647 0.266075 0.116 Uiso 1 1 calc R . . . .
 C130 C 0.4304(6) 0.8031(7) 0.35096(13) 0.103(3) Uani 1 1 d . U . . .
 H130 H 0.391752 0.810384 0.341308 0.124 Uiso 1 1 calc R . . . .
 C131 C 0.8595(5) 0.1564(5) 0.37135(14) 0.092(3) Uani 1 1 d . . . . .
 H131 H 0.867125 0.136867 0.359380 0.110 Uiso 1 1 calc R . . . .
 C132 C 0.2386(5) 0.8137(5) 0.29928(12) 0.092(3) Uani 1 1 d . . . . .
 H132 H 0.188432 0.795646 0.299196 0.111 Uiso 1 1 calc R . . . .
 C133 C 0.1402(4) 0.4365(6) 0.45757(10) 0.090(3) Uani 1 1 d . . . . .
 H133 H 0.174680 0.446517 0.467994 0.108 Uiso 1 1 calc R . . . .
 C134 C 0.4451(5) 0.0758(5) 0.42123(16) 0.094(3) Uani 1 1 d . . . . .
 C135 C 0.4792(6) 0.1770(5) 0.27669(10) 0.091(3) Uani 1 1 d . . . . .
 H135 H 0.435263 0.195737 0.269757 0.109 Uiso 1 1 calc R . . . .
 C136 C 0.4294(5) 0.0538(5) 0.40214(16) 0.094(3) Uani 1 1 d . . . . .
 H136 H 0.428431 -0.002263 0.399016 0.113 Uiso 1 1 calc R . . . .
 C137 C 0.2189(5) 0.2050(6) 0.29689(13) 0.095(3) Uani 1 1 d . . . . .
 H137 H 0.218380 0.223677 0.284523 0.114 Uiso 1 1 calc R . . . .
 C138 C 0.0662(5) 0.4084(6) 0.46023(11) 0.095(3) Uani 1 1 d . . . . .
 H138 H 0.051732 0.399956 0.472332 0.114 Uiso 1 1 calc R . . . .
 C139 C 0.4544(5) 0.7290(6) 0.35546(11) 0.090(2) Uani 1 1 d . U . . .
 H139 H 0.432852 0.684599 0.348517 0.108 Uiso 1 1 calc R . . . .
 C140 C 0.8895(5) 0.3358(7) 0.50173(11) 0.095(3) Uani 1 1 d . . . . .
 H140 H 0.910229 0.300450 0.511171 0.114 Uiso 1 1 calc R . . . .
 C141 C 0.3278(7) 0.9229(5) 0.29526(12) 0.098(3) Uani 1 1 d . . . . .
 H141 H 0.337704 0.978690 0.293220 0.118 Uiso 1 1 calc R . . . .
 C142 C 0.8688(5) 0.1047(6) 0.38689(15) 0.098(3) Uani 1 1 d . . . . .
 H142 H 0.881884 0.049475 0.385065 0.117 Uiso 1 1 calc R . . . .
 C143 C 0.6183(7) 0.6104(6) 0.24121(10) 0.097(3) Uani 1 1 d . . . . .
 H143 H 0.577293 0.626744 0.232881 0.117 Uiso 1 1 calc R . . . .
 C144 C 0.1755(4) 0.7635(5) 0.34667(11) 0.080(2) Uani 1 1 d . . . . .
 H144 H 0.214307 0.733084 0.353194 0.096 Uiso 1 1 calc R . . . .
 C145 C 0.7102(6) 0.9157(5) 0.34314(12) 0.087(2) Uani 1 1 d . . . . .
 H145 H 0.703372 0.972892 0.342279 0.105 Uiso 1 1 calc R . . . .
 C146 C 0.2321(5) 0.1726(5) 0.36716(14) 0.098(3) Uani 1 1 d . . . . .
 H146 H 0.228965 0.153462 0.379392 0.117 Uiso 1 1 calc R . . . .
 C147 C 0.7796(5) 0.8848(5) 0.34856(12) 0.086(2) Uani 1 1 d . . . . .
 C148 C 0.0465(5) 0.6647(6) 0.29909(13) 0.104(3) Uani 1 1 d . . . . .
 H148 H 0.019407 0.644614 0.288217 0.125 Uiso 1 1 calc R . . . .
 C149 C 0.3022(5) 0.8180(5) 0.45983(11) 0.086(2) Uani 1 1 d . . . . .
 H149 H 0.298693 0.837635 0.472005 0.103 Uiso 1 1 calc R . . . .
 C150 C 0.8641(5) 0.7647(5) 0.35618(13) 0.089(2) Uani 1 1 d . . . . .
 H150 H 0.870811 0.707705 0.357692 0.107 Uiso 1 1 calc R . . . .
 C151 C 0.2535(6) 0.8963(6) 0.29605(13) 0.099(3) Uani 1 1 d . . . . .
 H151 H 0.213499 0.934098 0.294396 0.119 Uiso 1 1 calc R . . . .
 C152 C 0.4621(5) 0.1877(6) 0.44489(12) 0.097(3) Uani 1 1 d . . . . .
 H152 H 0.464926 0.243743 0.448001 0.116 Uiso 1 1 calc R . . . .
 C153 C 0.4157(5) 0.1094(5) 0.38823(14) 0.094(3) Uani 1 1 d . . . . .
 H153 H 0.405760 0.092673 0.375749 0.113 Uiso 1 1 calc R . . . .
 C154 C 0.5338(6) 0.8004(5) 0.44181(13) 0.095(3) Uani 1 1 d . . . . .
 H154 H 0.483841 0.819808 0.440894 0.114 Uiso 1 1 calc R . . . .
 C155 C 0.0299(5) 0.7408(7) 0.30612(13) 0.105(3) Uani 1 1 d . . . . .
 H155 H -0.010316 0.771251 0.300203 0.126 Uiso 1 1 calc R . . . .
 C156 C 0.9481(5) 0.2286(6) 0.29917(14) 0.108(3) Uani 1 1 d . . . . .
 H156 H 0.954038 0.181114 0.292003 0.129 Uiso 1 1 calc R . . . .
 C157 C 0.5463(4) 0.7794(4) 0.38027(9) 0.101(2) Uani 1 1 d . U . . .
 C158 C 0.6096(5) 0.7714(5) 0.39344(10) 0.142(4) Uani 1 1 d G U . . .
 H158 H 0.627348 0.718921 0.397093 0.171 Uiso 1 1 calc R . . . .
 C159 C 0.6461(5) 0.8421(6) 0.40112(12) 0.176(5) Uani 1 1 d G U . . .
 H159 H 0.688297 0.836756 0.409892 0.212 Uiso 1 1 calc R . . . .
 C160 C 0.6194(6) 0.9206(6) 0.39564(13) 0.200(7) Uani 1 1 d G U . . .
 H160 H 0.643790 0.967784 0.400753 0.240 Uiso 1 1 calc R . . . .
 C161 C 0.5562(5) 0.9287(4) 0.38251(12) 0.150(4) Uani 1 1 d G U . . .
 H161 H 0.538447 0.981129 0.378855 0.180 Uiso 1 1 calc R . . . .
 C162 C 0.5196(4) 0.8580(3) 0.37485(9) 0.090(2) Uani 1 1 d G U . . .
 C163 C 0.8938(5) 0.4627(8) 0.48407(11) 0.120(4) Uani 1 1 d . . . . .
 H163 H 0.917687 0.513031 0.482119 0.145 Uiso 1 1 calc R . . . .
 C164 C 0.2261(5) 0.3456(7) 0.25016(12) 0.1083(11) Uani 1 1 d . . . . .
 C165 C 0.6664(6) 0.8225(6) 0.44958(16) 0.117(3) Uani 1 1 d . . . . .
 C166 C 0.6481(6) 0.8631(5) 0.33880(13) 0.100(3) Uani 1 1 d . . . . .
 H166 H 0.600474 0.885106 0.334888 0.120 Uiso 1 1 calc R . . . .
 C167 C 0.2020(6) 0.1214(6) 0.30060(17) 0.111(3) Uani 1 1 d . . . . .
 H167 H 0.189483 0.084527 0.290754 0.133 Uiso 1 1 calc R . . . .
 C168 C 0.0610(6) 0.8587(6) 0.32781(17) 0.116(3) Uani 1 1 d . . . . .
 H168 H 0.023127 0.890711 0.321367 0.139 Uiso 1 1 calc R . . . .
 C169 C 0.2042(6) 0.0959(6) 0.31865(18) 0.110(3) Uani 1 1 d . . . . .
 H169 H 0.194241 0.040290 0.320930 0.133 Uiso 1 1 calc R . . . .
 C170 C 0.8023(11) 0.5453(12) 0.2768(3) 0.071(5) Uani 0.5 1 d . U P A 1
 H170 H 0.798167 0.530382 0.289261 0.085 Uiso 0.5 1 calc R . P A 1
 C171 C 0.9235(5) 0.4102(9) 0.49879(12) 0.133(5) Uani 1 1 d . . . . .
 H171 H 0.966391 0.426368 0.506513 0.160 Uiso 1 1 calc R . . . .
 C172 C 0.7584(5) 0.7126(6) 0.44780(14) 0.108(3) Uani 1 1 d . . . . .
 H172 H 0.770521 0.657592 0.445472 0.130 Uiso 1 1 calc R . . . .
 C173 C 0.6905(8) 0.6185(7) 0.23672(11) 0.129(5) Uani 1 1 d . . . . .
 H173 H 0.698912 0.641134 0.225067 0.155 Uiso 1 1 calc R . . . .
 C174 C 0.9269(5) 0.8160(6) 0.35919(18) 0.122(4) Uani 1 1 d . . . . .
 H174 H 0.974913 0.794650 0.363041 0.147 Uiso 1 1 calc R . . . .
 C175 C 0.7526(6) 0.5946(7) 0.24873(13) 0.113(3) Uani 1 1 d . U . . .
 C176 C 1.0092(5) 0.2737(7) 0.30575(15) 0.117(4) Uani 1 1 d . . . . .
 H176 H 1.057259 0.257531 0.302660 0.140 Uiso 1 1 calc R . . . .
 C177 C 0.5912(7) 0.8508(6) 0.44738(16) 0.116(3) Uani 1 1 d . . . . .
 H177 H 0.581019 0.906182 0.449881 0.140 Uiso 1 1 calc R . . . .
 C178 C 0.1640(6) 0.8441(6) 0.35181(16) 0.123(4) Uani 1 1 d . . . . .
 H178 H 0.195533 0.867344 0.361597 0.147 Uiso 1 1 calc R . . . .
 C179 C 0.8722(6) 0.0772(6) 0.42112(18) 0.124(4) Uani 1 1 d . . . . .
 H179 H 0.885502 0.022146 0.419174 0.149 Uiso 1 1 calc R . . . .
 C180 C 0.8471(6) 0.1866(6) 0.44161(14) 0.108(3) Uani 1 1 d . . . . .
 H180 H 0.845037 0.205787 0.453880 0.130 Uiso 1 1 calc R . . . .
 C181 C 0.1055(6) 0.8923(6) 0.34259(16) 0.116(3) Uani 1 1 d . . . . .
 H181 H 0.097198 0.946424 0.346491 0.139 Uiso 1 1 calc R . . . .
 C182 C 0.1959(5) 0.4101(7) 0.27899(12) 0.1083(11) Uani 1 1 d . . . . .
 H182 H 0.211234 0.439571 0.289917 0.130 Uiso 1 1 calc R . . . .
 C183 C 0.8445(6) 0.9358(5) 0.35155(14) 0.102(3) Uani 1 1 d . . . . .
 H183 H 0.838621 0.992978 0.350358 0.123 Uiso 1 1 calc R . . . .
 C184 C 0.4540(8) 0.0213(7) 0.4362(2) 0.143(5) Uani 1 1 d . . . . .
 H184 H 0.449423 -0.035238 0.433620 0.171 Uiso 1 1 calc R . . . .
 C185 C 0.9156(6) 0.9045(6) 0.35613(16) 0.115(3) Uani 1 1 d . . . . .
 H185 H 0.957352 0.940132 0.357313 0.138 Uiso 1 1 calc R . . . .
 C186 C 0.4641(6) 0.8752(7) 0.36105(15) 0.117(3) Uani 1 1 d . U . . .
 H186 H 0.448422 0.929157 0.358147 0.140 Uiso 1 1 calc R . . . .
 C187 C 0.8657(8) 0.1033(7) 0.43846(18) 0.138(5) Uani 1 1 d . . . . .
 H187 H 0.873347 0.066736 0.448556 0.166 Uiso 1 1 calc R . . . .
 C188 C 0.7267(9) 0.8792(8) 0.4558(2) 0.167(6) Uani 1 1 d . . . . .
 H188 H 0.716101 0.934287 0.458443 0.200 Uiso 1 1 calc R . . . .
 C189 C 0.4685(9) 0.0444(8) 0.4539(2) 0.162(6) Uani 1 1 d . . . . .
 H189 H 0.476460 0.004152 0.463237 0.195 Uiso 1 1 calc R . . . .
 C190 C 0.4722(9) 0.1290(7) 0.45889(17) 0.156(5) Uani 1 1 d . . . . .
 H190 H 0.481353 0.144802 0.471450 0.187 Uiso 1 1 calc R . . . .
 C191 C 0.8161(7) 0.7685(8) 0.4540(2) 0.155(5) Uani 1 1 d . . . . .
 H191 H 0.866341 0.750178 0.455752 0.186 Uiso 1 1 calc R . . . .
 C192 C 0.8725(10) 0.5530(15) 0.2711(3) 0.084(5) Uani 0.5 1 d . . P A 1
 H192 H 0.913923 0.526800 0.277637 0.101 Uiso 0.5 1 calc R . P A 1
 C193 C 0.8126(9) 0.7594(11) 0.4012(2) 0.176(6) Uani 1 1 d . U . . .
 H19A H 0.836398 0.719916 0.393556 0.264 Uiso 1 1 calc GR . . . .
 H19B H 0.771245 0.786145 0.393869 0.264 Uiso 1 1 calc GR . . . .
 H19C H 0.793286 0.731261 0.411716 0.264 Uiso 1 1 calc GR . . . .
 C194 C 0.7125(11) 0.0966(11) 0.2487(2) 0.194(7) Uani 1 1 d . U . . .
 H19D H 0.722165 0.135049 0.238859 0.291 Uiso 1 1 calc GR . . . .
 H19E H 0.676464 0.120457 0.256479 0.291 Uiso 1 1 calc GR . . . .
 H19F H 0.692101 0.046042 0.243163 0.291 Uiso 1 1 calc GR . . . .
 C195 C 0.7996(8) 0.8501(8) 0.4575(3) 0.185(7) Uani 1 1 d . . . . .
 H195 H 0.839194 0.886329 0.461275 0.222 Uiso 1 1 calc R . . . .
 C196 C 0.8631(12) 0.8156(11) 0.4076(3) 0.174(6) Uani 1 1 d . U . . .
 C197 C 0.8170(10) 0.6223(13) 0.2430(3) 0.089(5) Uani 0.5 1 d . U P A 1
 H197 H 0.818400 0.652971 0.231987 0.107 Uiso 0.5 1 calc R . P A 1
 C198 C 0.1203(5) 0.3932(7) 0.27506(12) 0.1083(11) Uani 1 1 d . . . . .
 H198 H 0.084768 0.415370 0.282583 0.130 Uiso 1 1 calc R . . . .
 C199 C 0.1479(5) 0.3234(7) 0.24695(12) 0.1083(11) Uani 1 1 d . . . . .
 H199 H 0.130677 0.294986 0.236018 0.130 Uiso 1 1 calc R . . . .
 C200 C 0.8829(13) 0.6031(15) 0.2545(3) 0.109(6) Uani 0.5 1 d . U P A 1
 H200 H 0.930762 0.621229 0.251772 0.130 Uiso 0.5 1 calc R . P A 1
 N1 N 0.9183(13) 0.8605(14) 0.4155(3) 0.288(9) Uani 1 1 d . U . . .
 C201 C 0.7772(16) 0.0805(17) 0.2591(4) 0.246(10) Uani 1 1 d . U . . .
 C202 C 0.0967(4) 0.3439(7) 0.26017(11) 0.1083(11) Uani 1 1 d . . . . .
 H202 H 0.046896 0.324022 0.258768 0.130 Uiso 1 1 calc DR . . . .
 N2 N 0.8211(13) 0.0606(13) 0.2758(3) 0.277(9) Uani 1 1 d . U . . .
 C203 C 0.8075(9) 0.5018(11) 0.2789(2) 0.059(4) Uani 0.5 1 d . U P A 2
 H203 H 0.794524 0.475389 0.289820 0.071 Uiso 0.5 1 calc R . P A 2
 C204 C 0.8968(14) 0.5350(16) 0.2566(3) 0.116(6) Uani 0.5 1 d . U P A 2
 H204 H 0.947264 0.538897 0.253835 0.139 Uiso 0.5 1 calc R . P A 2
 C205 C 0.8469(12) 0.5647(14) 0.2456(3) 0.092(5) Uani 0.5 1 d . U P A 2
 H205 H 0.861144 0.573020 0.233503 0.110 Uiso 0.5 1 calc R . P A 2
 C206 C 0.8802(10) 0.4940(14) 0.2739(3) 0.085(5) Uani 0.5 1 d . . P A 2
 H206 H 0.917175 0.463829 0.281135 0.102 Uiso 0.5 1 calc R . P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Al1 O1 1.842(3) . ?
 Al1 O6 1.893(4) . ?
 Al1 O11 1.839(3) . ?
 Al1 O13 1.917(4) . ?
 Al1 O15 1.905(4) . ?
 Al1 O19 1.927(4) . ?
 Al2 O4 1.915(4) . ?
 Al2 O7 1.832(4) . ?
 Al2 O9 1.844(4) . ?
 Al2 O17 1.907(4) . ?
 Al2 O24 1.903(4) . ?
 Al2 O25 1.920(4) . ?
 Al3 O5 1.835(3) . ?
 Al3 O8 1.907(4) . ?
 Al3 O12 1.846(3) . ?
 Al3 O36 1.911(4) . ?
 Al3 O41 1.901(4) . ?
 Al3 O42 1.898(4) . ?
 Al4 O5 1.836(3) . ?
 Al4 O11 1.853(3) . ?
 Al4 O20 1.895(4) . ?
 Al4 O27 1.896(4) . ?
 Al4 O31 1.918(4) . ?
 Al4 O38 1.907(4) . ?
 Al5 O2 1.836(4) . ?
 Al5 O9 1.820(4) . ?
 Al5 O29 1.917(4) . ?
 Al5 O30 1.914(4) . ?
 Al5 O33 1.906(4) . ?
 Al5 O37 1.888(4) . ?
 Al6 O2 1.847(4) . ?
 Al6 O14 1.910(4) . ?
 Al6 O22 1.826(4) . ?
 Al6 O23 1.919(4) . ?
 Al6 O32 1.913(4) . ?
 Al6 O35 1.931(4) . ?
 Al7 O1 1.852(3) . ?
 Al7 O3 1.896(4) . ?
 Al7 O7 1.834(3) . ?
 Al7 O10 1.907(4) . ?
 Al7 O18 1.911(4) . ?
 Al7 O34 1.920(4) . ?
 Al8 O12 1.832(4) . ?
 Al8 O16 1.914(4) . ?
 Al8 O21 1.930(4) . ?
 Al8 O22 1.849(4) . ?
 Al8 O26 1.923(4) . ?
 Al8 O39 1.905(4) . ?
 O3 C2 1.262(6) . ?
 O4 C1 1.268(6) . ?
 O6 C7 1.251(6) . ?
 O8 C18 1.256(7) . ?
 O10 C15 1.258(6) . ?
 O13 C2 1.247(6) . ?
 O14 C11 1.272(6) . ?
 O15 C9 1.259(6) . ?
 O16 C17 1.258(6) . ?
 O17 C15 1.259(6) . ?
 O18 C1 1.257(6) . ?
 O19 C6 1.240(6) . ?
 O20 C9 1.260(6) . ?
 O21 C22 1.256(6) . ?
 O23 C17 1.254(6) . ?
 O24 C4 1.260(6) . ?
 O25 C16 1.247(6) . ?
 O26 C5 1.268(6) . ?
 O27 C7 1.262(6) . ?
 O28 C3 1.279(6) . ?
 O29 C4 1.262(6) . ?
 O30 C16 1.242(7) . ?
 O31 C18 1.256(6) . ?
 O32 C8 1.265(6) . ?
 O33 C28 1.248(7) . ?
 O34 C6 1.249(6) . ?
 O35 C28 1.256(7) . ?
 O36 C5 1.262(6) . ?
 O37 C8 1.250(6) . ?
 O38 C25 1.267(6) . ?
 O39 C11 1.246(6) . ?
 O40 C3 1.237(6) . ?
 O41 C25 1.257(6) . ?
 O42 C22 1.270(6) . ?
 O43 C35 1.218(8) . ?
 C1 C19 1.474(8) . ?
 C2 C12 1.484(7) . ?
 O44 C35 1.306(8) . ?
 C3 C20 1.476(8) . ?
 C4 C24 1.482(8) . ?
 C5 C34 1.480(9) . ?
 C6 C23 1.498(8) . ?
 C7 C38 1.493(8) . ?
 C8 C10 1.476(8) . ?
 C9 C14 1.487(8) . ?
 C10 C39 1.427(8) . ?
 C10 C63 1.377(8) . ?
 C11 C13 1.507(8) . ?
 C12 C53 1.351(8) . ?
 C12 C60 1.437(9) . ?
 C13 C41 1.437(8) . ?
 C13 C45 1.357(8) . ?
 C14 C37 1.412(9) . ?
 C14 C56 1.377(9) . ?
 C15 C26 1.500(8) . ?
 C16 C43 1.503(9) . ?
 C17 C21 1.498(8) . ?
 C18 C30 1.494(8) . ?
 C19 C47 1.454(9) . ?
 C19 C52 1.384(9) . ?
 C20 C32 1.452(8) . ?
 C20 C59 1.396(8) . ?
 C21 C40 1.456(8) . ?
 C21 C55 1.361(8) . ?
 C22 C33 1.505(8) . ?
 C23 C105 1.374(10) . ?
 C23 C107 1.374(10) . ?
 C24 C44 1.422(9) . ?
 C24 C71 1.350(9) . ?
 C25 C29 1.483(9) . ?
 C26 C42 1.439(8) . ?
 C26 C68 1.364(8) . ?
 C27 C32 1.399(8) . ?
 C27 C61 1.352(8) . ?
 C28 C36 1.473(8) . ?
 C29 C54 1.373(11) . ?
 C29 C112 1.434(11) . ?
 C30 C49 1.413(9) . ?
 C30 C77 1.374(9) . ?
 C31 C32 1.439(8) . ?
 C31 C67 1.388(9) . ?
 C31 C75 1.394(9) . ?
 C33 C70 1.414(10) . ?
 C33 C93 1.369(9) . ?
 C34 C57 1.406(9) . ?
 C34 C86 1.377(10) . ?
 C35 C46 1.428(10) . ?
 C36 C90 1.338(9) . ?
 C36 C100 1.420(9) . ?
 C37 C74 1.457(10) . ?
 C37 C80 1.393(10) . ?
 C38 C69 1.354(9) . ?
 C38 C111 1.426(10) . ?
 C39 C48 1.431(8) . ?
 C39 C83 1.412(9) . ?
 C40 C64 1.399(9) . ?
 C40 C81 1.435(9) . ?
 C41 C50 1.427(8) . ?
 C41 C78 1.400(9) . ?
 C42 C62 1.402(9) . ?
 C42 C76 1.427(8) . ?
 C43 C82 1.368(9) . ?
 C43 C117 1.421(10) . ?
 C44 C79 1.444(9) . ?
 C44 C99 1.400(10) . ?
 C45 C51 1.387(8) . ?
 C46 C139 1.565(11) . ?
 C46 C157 1.357(9) . ?
 C47 C98 1.398(10) . ?
 C47 C124 1.408(10) . ?
 C48 C65 1.397(9) . ?
 C48 C109 1.391(9) . ?
 C49 C66 1.384(10) . ?
 C49 C73 1.441(10) . ?
 C50 C58 1.401(9) . ?
 C50 C114 1.406(9) . ?
 C51 C58 1.346(9) . ?
 C52 C131 1.391(10) . ?
 C53 C72 1.386(9) . ?
 C54 C85 1.398(11) . ?
 C55 C95 1.397(9) . ?
 C56 C123 1.376(10) . ?
 C57 C84 1.357(10) . ?
 C57 C120 1.472(11) . ?
 C59 C87 1.383(9) . ?
 C60 C91 1.410(9) . ?
 C60 C127 1.421(9) . ?
 C61 C96 1.380(10) . ?
 C62 C88 1.376(9) . ?
 C63 C89 1.382(9) . ?
 C64 C119 1.395(9) . ?
 C65 C89 1.361(10) . ?
 C66 C132 1.387(10) . ?
 C67 C96 1.363(10) . ?
 C68 C116 1.419(10) . ?
 C69 C143 1.371(10) . ?
 C70 C122 1.425(9) . ?
 C70 C144 1.402(10) . ?
 C71 C125 1.407(10) . ?
 C72 C115 1.317(10) . ?
 C73 C108 1.355(11) . ?
 C73 C141 1.401(11) . ?
 C74 C106 1.396(12) . ?
 C74 C128 1.364(11) . ?
 C75 C87 1.352(10) . ?
 C76 C103 1.389(9) . ?
 C76 C113 1.391(10) . ?
 C77 C118 1.377(11) . ?
 C78 C133 1.367(9) . ?
 C79 C102 1.380(11) . ?
 C79 C140 1.391(11) . ?
 C80 C135 1.366(10) . ?
 C81 C94 1.389(10) . ?
 C81 C110 1.416(10) . ?
 C82 C154 1.427(10) . ?
 C83 C92 1.356(9) . ?
 C84 C137 1.401(10) . ?
 C85 C126 1.349(11) . ?
 C86 C146 1.370(11) . ?
 C88 C101 1.395(10) . ?
 C90 C153 1.423(11) . ?
 C91 C104 1.376(10) . ?
 C92 C97 1.385(10) . ?
 C93 C148 1.410(10) . ?
 C94 C95 1.376(10) . ?
 C97 C109 1.363(10) . ?
 C98 C180 1.376(11) . ?
 C99 C163 1.358(10) . ?
 C100 C134 1.461(11) . ?
 C100 C152 1.398(11) . ?
 C101 C103 1.332(10) . ?
 C102 C125 1.366(11) . ?
 C104 C156 1.422(11) . ?
 C105 C166 1.377(11) . ?
 C106 C123 1.337(12) . ?
 C107 C147 1.450(10) . ?
 C107 C150 1.431(11) . ?
 C108 C118 1.375(12) . ?
 C110 C149 1.341(11) . ?
 C111 C170 1.26(2) . ?
 C111 C175 1.421(12) . ?
 C111 C203 1.662(19) . ?
 C112 C164 1.416(11) . ?
 C112 C182 1.397(12) . ?
 C113 C116 1.321(10) . ?
 C114 C138 1.340(11) . ?
 C115 C127 1.422(11) . ?
 C117 C165 1.430(12) . ?
 C117 C172 1.365(12) . ?
 C119 C149 1.410(11) . ?
 C120 C121 1.422(12) . ?
 C120 C169 1.355(12) . ?
 C121 C146 1.318(12) . ?
 C122 C155 1.410(12) . ?
 C122 C168 1.437(13) . ?
 C124 C142 1.397(12) . ?
 C124 C179 1.434(13) . ?
 C126 C164 1.380(11) . ?
 C127 C176 1.414(12) . ?
 C128 C129 1.316(13) . ?
 C129 C135 1.440(13) . ?
 C130 C139 1.296(12) . ?
 C130 C186 1.463(14) . ?
 C131 C142 1.383(12) . ?
 C132 C151 1.378(12) . ?
 C133 C138 1.407(10) . ?
 C134 C136 1.407(13) . ?
 C134 C184 1.378(15) . ?
 C136 C153 1.341(13) . ?
 C137 C167 1.408(13) . ?
 C140 C171 1.364(14) . ?
 C141 C151 1.381(13) . ?
 C143 C173 1.344(14) . ?
 C144 C178 1.368(12) . ?
 C145 C147 1.343(12) . ?
 C145 C166 1.394(13) . ?
 C147 C183 1.408(12) . ?
 C148 C155 1.365(12) . ?
 C150 C174 1.382(11) . ?
 C152 C190 1.374(12) . ?
 C154 C177 1.328(13) . ?
 C156 C176 1.348(13) . ?
 C157 C158 1.396(5) . ?
 C157 C162 1.393(5) . ?
 C158 C159 1.395(5) . ?
 C159 C160 1.393(5) . ?
 C160 C161 1.393(5) . ?
 C161 C162 1.394(5) . ?
 C162 C186 1.350(12) . ?
 C163 C171 1.410(14) . ?
 C164 C199 1.420(11) . ?
 C165 C177 1.396(14) . ?
 C165 C188 1.438(15) . ?
 C167 C169 1.346(14) . ?
 C168 C181 1.366(14) . ?
 C170 C192 1.34(2) . ?
 C172 C191 1.398(13) . ?
 C173 C175 1.381(15) . ?
 C174 C185 1.452(14) . ?
 C175 C197 1.316(18) . ?
 C175 C205 1.76(2) . ?
 C178 C181 1.405(13) . ?
 C179 C187 1.320(14) . ?
 C180 C187 1.403(14) . ?
 C182 C198 1.363(11) . ?
 C183 C185 1.361(13) . ?
 C184 C189 1.317(17) . ?
 C188 C195 1.361(17) . ?
 C189 C190 1.408(17) . ?
 C191 C195 1.374(16) . ?
 C192 C200 1.45(3) . ?
 C193 C196 1.32(2) . ?
 C194 C201 1.33(3) . ?
 C196 N1 1.30(2) . ?
 C197 C200 1.39(3) . ?
 C198 C202 1.359(11) . ?
 C199 C202 1.401(11) . ?
 C201 N2 1.40(3) . ?
 C203 C206 1.37(2) . ?
 C204 C205 1.22(3) . ?
 C204 C206 1.45(3) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Al1 O6 171.12(17) . . ?
 O1 Al1 O13 89.38(15) . . ?
 O1 Al1 O15 93.26(16) . . ?
 O1 Al1 O19 90.57(16) . . ?
 O6 Al1 O13 83.22(15) . . ?
 O6 Al1 O15 91.03(17) . . ?
 O6 Al1 O19 84.81(16) . . ?
 O11 Al1 O1 96.54(15) . . ?
 O11 Al1 O6 91.15(16) . . ?
 O11 Al1 O13 173.19(17) . . ?
 O11 Al1 O15 90.96(16) . . ?
 O11 Al1 O19 91.28(16) . . ?
 O13 Al1 O19 92.04(16) . . ?
 O15 Al1 O13 85.32(16) . . ?
 O15 Al1 O19 175.31(17) . . ?
 O4 Al2 O25 173.61(17) . . ?
 O7 Al2 O4 93.85(16) . . ?
 O7 Al2 O9 90.56(16) . . ?
 O7 Al2 O17 91.60(16) . . ?
 O7 Al2 O24 178.26(17) . . ?
 O7 Al2 O25 90.38(16) . . ?
 O9 Al2 O4 91.22(16) . . ?
 O9 Al2 O17 177.83(17) . . ?
 O9 Al2 O24 91.10(16) . . ?
 O9 Al2 O25 93.52(16) . . ?
 O17 Al2 O4 88.79(16) . . ?
 O17 Al2 O25 86.30(17) . . ?
 O24 Al2 O4 85.60(17) . . ?
 O24 Al2 O17 86.74(16) . . ?
 O24 Al2 O25 90.03(17) . . ?
 O5 Al3 O8 92.78(16) . . ?
 O5 Al3 O12 91.45(16) . . ?
 O5 Al3 O36 89.88(16) . . ?
 O5 Al3 O41 91.35(16) . . ?
 O5 Al3 O42 178.53(18) . . ?
 O8 Al3 O36 174.90(17) . . ?
 O12 Al3 O8 90.02(16) . . ?
 O12 Al3 O36 94.26(16) . . ?
 O12 Al3 O41 177.20(17) . . ?
 O12 Al3 O42 89.80(16) . . ?
 O41 Al3 O8 89.89(17) . . ?
 O41 Al3 O36 85.69(17) . . ?
 O42 Al3 O8 86.44(17) . . ?
 O42 Al3 O36 90.81(17) . . ?
 O42 Al3 O41 87.41(16) . . ?
 O5 Al4 O11 92.67(16) . . ?
 O5 Al4 O20 93.07(17) . . ?
 O5 Al4 O27 174.11(17) . . ?
 O5 Al4 O31 92.06(16) . . ?
 O5 Al4 O38 89.76(16) . . ?
 O11 Al4 O20 91.02(16) . . ?
 O11 Al4 O27 92.68(16) . . ?
 O11 Al4 O31 90.67(16) . . ?
 O11 Al4 O38 177.30(17) . . ?
 O20 Al4 O27 89.29(17) . . ?
 O20 Al4 O31 174.51(17) . . ?
 O20 Al4 O38 87.68(17) . . ?
 O27 Al4 O31 85.42(17) . . ?
 O27 Al4 O38 84.94(16) . . ?
 O38 Al4 O31 90.41(17) . . ?
 O2 Al5 O29 175.25(18) . . ?
 O2 Al5 O30 90.73(17) . . ?
 O2 Al5 O33 90.99(17) . . ?
 O2 Al5 O37 92.28(17) . . ?
 O9 Al5 O2 94.73(16) . . ?
 O9 Al5 O29 89.54(16) . . ?
 O9 Al5 O30 92.05(16) . . ?
 O9 Al5 O33 92.05(17) . . ?
 O9 Al5 O37 172.88(18) . . ?
 O30 Al5 O29 91.20(17) . . ?
 O33 Al5 O29 86.77(17) . . ?
 O33 Al5 O30 175.41(18) . . ?
 O37 Al5 O29 83.50(16) . . ?
 O37 Al5 O30 86.62(18) . . ?
 O37 Al5 O33 89.06(18) . . ?
 O2 Al6 O14 172.63(18) . . ?
 O2 Al6 O23 92.78(16) . . ?
 O2 Al6 O32 91.77(16) . . ?
 O2 Al6 O35 90.12(16) . . ?
 O14 Al6 O23 90.86(17) . . ?
 O14 Al6 O32 82.03(16) . . ?
 O14 Al6 O35 85.94(17) . . ?
 O22 Al6 O2 95.31(16) . . ?
 O22 Al6 O14 91.03(16) . . ?
 O22 Al6 O23 91.06(16) . . ?
 O22 Al6 O32 172.66(17) . . ?
 O22 Al6 O35 91.53(17) . . ?
 O23 Al6 O35 175.92(17) . . ?
 O32 Al6 O23 86.68(16) . . ?
 O32 Al6 O35 90.36(17) . . ?
 O1 Al7 O3 92.08(16) . . ?
 O1 Al7 O10 178.00(17) . . ?
 O1 Al7 O18 91.59(16) . . ?
 O1 Al7 O34 92.29(16) . . ?
 O3 Al7 O10 86.11(16) . . ?
 O3 Al7 O18 84.78(16) . . ?
 O3 Al7 O34 90.14(17) . . ?
 O7 Al7 O1 92.50(16) . . ?
 O7 Al7 O3 175.07(17) . . ?
 O7 Al7 O10 89.33(16) . . ?
 O7 Al7 O18 93.29(16) . . ?
 O7 Al7 O34 91.47(16) . . ?
 O10 Al7 O18 89.10(16) . . ?
 O10 Al7 O34 86.87(16) . . ?
 O18 Al7 O34 173.72(17) . . ?
 O12 Al8 O16 95.13(16) . . ?
 O12 Al8 O21 87.77(16) . . ?
 O12 Al8 O22 91.95(16) . . ?
 O12 Al8 O26 92.66(16) . . ?
 O12 Al8 O39 173.57(17) . . ?
 O16 Al8 O21 86.51(16) . . ?
 O16 Al8 O26 171.78(17) . . ?
 O22 Al8 O16 91.47(16) . . ?
 O22 Al8 O21 177.93(19) . . ?
 O22 Al8 O26 90.85(17) . . ?
 O22 Al8 O39 93.39(16) . . ?
 O26 Al8 O21 91.22(17) . . ?
 O39 Al8 O16 88.30(16) . . ?
 O39 Al8 O21 87.01(16) . . ?
 O39 Al8 O26 83.69(16) . . ?
 Al1 O1 Al7 127.65(19) . . ?
 Al5 O2 Al6 128.4(2) . . ?
 C2 O3 Al7 131.1(3) . . ?
 C1 O4 Al2 130.3(3) . . ?
 Al3 O5 Al4 127.9(2) . . ?
 C7 O6 Al1 130.8(4) . . ?
 Al2 O7 Al7 127.65(19) . . ?
 C18 O8 Al3 131.5(3) . . ?
 Al5 O9 Al2 127.7(2) . . ?
 C15 O10 Al7 131.6(3) . . ?
 Al1 O11 Al4 126.97(19) . . ?
 Al8 O12 Al3 127.9(2) . . ?
 C2 O13 Al1 131.7(3) . . ?
 C11 O14 Al6 130.3(4) . . ?
 C9 O15 Al1 136.7(3) . . ?
 C17 O16 Al8 129.2(4) . . ?
 C15 O17 Al2 132.6(3) . . ?
 C1 O18 Al7 135.7(3) . . ?
 C6 O19 Al1 135.7(4) . . ?
 C9 O20 Al4 130.4(3) . . ?
 C22 O21 Al8 129.6(3) . . ?
 Al6 O22 Al8 127.23(19) . . ?
 C17 O23 Al6 136.1(3) . . ?
 C4 O24 Al2 133.6(3) . . ?
 C16 O25 Al2 128.9(4) . . ?
 C5 O26 Al8 134.8(3) . . ?
 C7 O27 Al4 132.4(3) . . ?
 C4 O29 Al5 130.9(3) . . ?
 C16 O30 Al5 134.9(3) . . ?
 C18 O31 Al4 135.4(4) . . ?
 C8 O32 Al6 132.4(3) . . ?
 C28 O33 Al5 131.7(4) . . ?
 C6 O34 Al7 129.0(4) . . ?
 C28 O35 Al6 133.8(4) . . ?
 C5 O36 Al3 129.7(4) . . ?
 C8 O37 Al5 136.3(4) . . ?
 C25 O38 Al4 132.3(3) . . ?
 C11 O39 Al8 132.5(3) . . ?
 C25 O41 Al3 134.1(3) . . ?
 C22 O42 Al3 132.0(3) . . ?
 O4 C1 C19 117.2(5) . . ?
 O18 C1 O4 124.6(5) . . ?
 O18 C1 C19 118.1(5) . . ?
 O3 C2 C12 115.6(5) . . ?
 O13 C2 O3 125.4(5) . . ?
 O13 C2 C12 119.0(5) . . ?
 O28 C3 C20 117.4(5) . . ?
 O40 C3 O28 123.0(5) . . ?
 O40 C3 C20 119.6(5) . . ?
 O24 C4 O29 125.2(5) . . ?
 O24 C4 C24 118.8(5) . . ?
 O29 C4 C24 116.0(5) . . ?
 O26 C5 C34 116.6(5) . . ?
 O36 C5 O26 124.4(5) . . ?
 O36 C5 C34 119.0(5) . . ?
 O19 C6 O34 126.9(5) . . ?
 O19 C6 C23 116.3(5) . . ?
 O34 C6 C23 116.8(5) . . ?
 O6 C7 O27 126.1(5) . . ?
 O6 C7 C38 117.8(5) . . ?
 O27 C7 C38 116.0(5) . . ?
 O32 C8 C10 118.1(5) . . ?
 O37 C8 O32 124.0(5) . . ?
 O37 C8 C10 117.9(5) . . ?
 O15 C9 O20 123.7(5) . . ?
 O15 C9 C14 116.3(5) . . ?
 O20 C9 C14 119.9(5) . . ?
 C39 C10 C8 122.8(5) . . ?
 C63 C10 C8 117.0(5) . . ?
 C63 C10 C39 120.2(5) . . ?
 O14 C11 C13 117.5(5) . . ?
 O39 C11 O14 125.7(5) . . ?
 O39 C11 C13 116.7(5) . . ?
 C53 C12 C2 119.5(5) . . ?
 C53 C12 C60 118.8(5) . . ?
 C60 C12 C2 121.5(5) . . ?
 C41 C13 C11 122.7(5) . . ?
 C45 C13 C11 117.3(5) . . ?
 C45 C13 C41 120.0(5) . . ?
 C37 C14 C9 122.7(6) . . ?
 C56 C14 C9 117.2(5) . . ?
 C56 C14 C37 120.1(6) . . ?
 O10 C15 O17 125.8(5) . . ?
 O10 C15 C26 118.4(5) . . ?
 O17 C15 C26 115.7(5) . . ?
 O25 C16 C43 118.4(6) . . ?
 O30 C16 O25 126.4(5) . . ?
 O30 C16 C43 115.2(5) . . ?
 O16 C17 C21 116.4(5) . . ?
 O23 C17 O16 125.0(5) . . ?
 O23 C17 C21 118.6(5) . . ?
 O8 C18 C30 119.0(5) . . ?
 O31 C18 O8 124.5(5) . . ?
 O31 C18 C30 116.5(5) . . ?
 C47 C19 C1 123.5(6) . . ?
 C52 C19 C1 116.5(6) . . ?
 C52 C19 C47 119.9(6) . . ?
 C32 C20 C3 123.8(5) . . ?
 C59 C20 C3 117.9(5) . . ?
 C59 C20 C32 118.2(5) . . ?
 C40 C21 C17 123.2(5) . . ?
 C55 C21 C17 117.7(5) . . ?
 C55 C21 C40 119.1(5) . . ?
 O21 C22 O42 125.9(5) . . ?
 O21 C22 C33 118.2(5) . . ?
 O42 C22 C33 116.0(5) . . ?
 C105 C23 C6 117.8(6) . . ?
 C105 C23 C107 120.2(6) . . ?
 C107 C23 C6 122.1(5) . . ?
 C44 C24 C4 121.7(5) . . ?
 C71 C24 C4 118.7(6) . . ?
 C71 C24 C44 119.6(6) . . ?
 O38 C25 C29 116.7(5) . . ?
 O41 C25 O38 124.2(5) . . ?
 O41 C25 C29 119.0(5) . . ?
 C42 C26 C15 123.8(5) . . ?
 C68 C26 C15 116.4(5) . . ?
 C68 C26 C42 119.8(5) . . ?
 C61 C27 C32 120.5(6) . . ?
 O33 C28 O35 126.6(5) . . ?
 O33 C28 C36 117.2(5) . . ?
 O35 C28 C36 116.2(5) . . ?
 C54 C29 C25 117.0(7) . . ?
 C54 C29 C112 118.6(7) . . ?
 C112 C29 C25 124.3(7) . . ?
 C49 C30 C18 122.9(6) . . ?
 C77 C30 C18 116.6(6) . . ?
 C77 C30 C49 120.5(6) . . ?
 C67 C31 C32 118.0(6) . . ?
 C67 C31 C75 122.0(6) . . ?
 C75 C31 C32 119.9(6) . . ?
 C27 C32 C20 124.4(5) . . ?
 C27 C32 C31 118.1(5) . . ?
 C31 C32 C20 117.4(5) . . ?
 C70 C33 C22 122.2(6) . . ?
 C93 C33 C22 116.7(6) . . ?
 C93 C33 C70 121.0(6) . . ?
 C57 C34 C5 121.9(6) . . ?
 C86 C34 C5 116.5(6) . . ?
 C86 C34 C57 121.6(6) . . ?
 O43 C35 O44 123.6(8) . . ?
 O43 C35 C46 122.7(8) . . ?
 O44 C35 C46 113.6(7) . . ?
 C90 C36 C28 120.3(6) . . ?
 C90 C36 C100 120.8(6) . . ?
 C100 C36 C28 119.0(6) . . ?
 C14 C37 C74 117.1(7) . . ?
 C80 C37 C14 125.7(6) . . ?
 C80 C37 C74 117.1(6) . . ?
 C69 C38 C7 117.9(6) . . ?
 C69 C38 C111 119.3(6) . . ?
 C111 C38 C7 122.8(6) . . ?
 C10 C39 C48 117.5(5) . . ?
 C83 C39 C10 125.4(5) . . ?
 C83 C39 C48 117.1(5) . . ?
 C64 C40 C21 125.3(6) . . ?
 C64 C40 C81 117.9(6) . . ?
 C81 C40 C21 116.7(6) . . ?
 C50 C41 C13 116.9(5) . . ?
 C78 C41 C13 125.6(5) . . ?
 C78 C41 C50 117.4(5) . . ?
 C62 C42 C26 124.6(5) . . ?
 C62 C42 C76 117.5(5) . . ?
 C76 C42 C26 117.9(5) . . ?
 C82 C43 C16 117.4(6) . . ?
 C82 C43 C117 120.2(6) . . ?
 C117 C43 C16 122.4(6) . . ?
 C24 C44 C79 117.4(6) . . ?
 C99 C44 C24 124.6(6) . . ?
 C99 C44 C79 117.8(6) . . ?
 C13 C45 C51 122.3(6) . . ?
 C35 C46 C139 112.1(6) . . ?
 C157 C46 C35 135.9(7) . . ?
 C157 C46 C139 112.0(6) . . ?
 C98 C47 C19 124.3(6) . . ?
 C98 C47 C124 117.7(7) . . ?
 C124 C47 C19 117.9(7) . . ?
 C65 C48 C39 119.3(6) . . ?
 C109 C48 C39 119.8(6) . . ?
 C109 C48 C65 120.9(6) . . ?
 C30 C49 C73 117.2(7) . . ?
 C66 C49 C30 125.3(6) . . ?
 C66 C49 C73 117.4(7) . . ?
 C58 C50 C41 119.6(5) . . ?
 C58 C50 C114 121.1(6) . . ?
 C114 C50 C41 119.4(6) . . ?
 C58 C51 C45 119.3(6) . . ?
 C19 C52 C131 121.5(8) . . ?
 C12 C53 C72 122.3(6) . . ?
 C29 C54 C85 123.2(8) . . ?
 C21 C55 C95 123.0(6) . . ?
 C123 C56 C14 122.2(7) . . ?
 C34 C57 C120 116.3(7) . . ?
 C84 C57 C34 125.7(7) . . ?
 C84 C57 C120 117.9(7) . . ?
 C51 C58 C50 121.9(6) . . ?
 C87 C59 C20 122.6(6) . . ?
 C91 C60 C12 124.9(5) . . ?
 C91 C60 C127 117.4(6) . . ?
 C127 C60 C12 117.6(6) . . ?
 C27 C61 C96 122.5(7) . . ?
 C88 C62 C42 120.0(6) . . ?
 C10 C63 C89 121.4(6) . . ?
 C119 C64 C40 121.2(7) . . ?
 C89 C65 C48 121.7(6) . . ?
 C49 C66 C132 121.6(7) . . ?
 C96 C67 C31 122.6(6) . . ?
 C26 C68 C116 121.2(6) . . ?
 C38 C69 C143 123.7(8) . . ?
 C33 C70 C122 118.1(6) . . ?
 C144 C70 C33 124.4(6) . . ?
 C144 C70 C122 117.3(7) . . ?
 C24 C71 C125 122.7(7) . . ?
 C115 C72 C53 121.1(7) . . ?
 C108 C73 C49 118.9(7) . . ?
 C108 C73 C141 121.1(8) . . ?
 C141 C73 C49 119.9(8) . . ?
 C106 C74 C37 118.4(7) . . ?
 C128 C74 C37 119.3(8) . . ?
 C128 C74 C106 122.3(8) . . ?
 C87 C75 C31 122.1(6) . . ?
 C103 C76 C42 119.2(6) . . ?
 C103 C76 C113 122.6(6) . . ?
 C113 C76 C42 118.2(6) . . ?
 C30 C77 C118 121.7(8) . . ?
 C133 C78 C41 121.4(6) . . ?
 C102 C79 C44 120.3(6) . . ?
 C102 C79 C140 119.5(7) . . ?
 C140 C79 C44 120.2(8) . . ?
 C135 C80 C37 122.1(7) . . ?
 C94 C81 C40 121.3(6) . . ?
 C94 C81 C110 119.5(7) . . ?
 C110 C81 C40 119.2(7) . . ?
 C43 C82 C154 121.1(8) . . ?
 C92 C83 C39 120.8(6) . . ?
 C57 C84 C137 121.5(8) . . ?
 C126 C85 C54 118.1(8) . . ?
 C146 C86 C34 121.4(8) . . ?
 C75 C87 C59 119.6(7) . . ?
 C62 C88 C101 122.0(7) . . ?
 C65 C89 C63 119.7(6) . . ?
 C36 C90 C153 122.8(8) . . ?
 C104 C91 C60 122.0(6) . . ?
 C83 C92 C97 122.0(7) . . ?
 C33 C93 C148 120.8(7) . . ?
 C95 C94 C81 120.5(6) . . ?
 C94 C95 C55 119.3(7) . . ?
 C67 C96 C61 118.2(6) . . ?
 C109 C97 C92 119.1(7) . . ?
 C180 C98 C47 121.3(8) . . ?
 C163 C99 C44 120.6(8) . . ?
 C36 C100 C134 117.2(7) . . ?
 C152 C100 C36 123.6(7) . . ?
 C152 C100 C134 119.2(7) . . ?
 C103 C101 C88 118.1(6) . . ?
 C125 C102 C79 121.2(6) . . ?
 C101 C103 C76 123.2(7) . . ?
 C91 C104 C156 119.9(7) . . ?
 C23 C105 C166 120.8(8) . . ?
 C123 C106 C74 122.9(7) . . ?
 C23 C107 C147 118.9(7) . . ?
 C23 C107 C150 122.9(6) . . ?
 C150 C107 C147 118.1(7) . . ?
 C73 C108 C118 123.6(7) . . ?
 C97 C109 C48 121.3(6) . . ?
 C149 C110 C81 121.5(7) . . ?
 C38 C111 C203 118.0(8) . . ?
 C170 C111 C38 128.6(10) . . ?
 C170 C111 C175 113.9(11) . . ?
 C175 C111 C38 116.5(8) . . ?
 C175 C111 C203 123.9(9) . . ?
 C164 C112 C29 116.9(8) . . ?
 C182 C112 C29 125.7(7) . . ?
 C182 C112 C164 117.4(7) . . ?
 C116 C113 C76 124.2(6) . . ?
 C138 C114 C50 121.8(7) . . ?
 C72 C115 C127 120.2(6) . . ?
 C113 C116 C68 118.6(7) . . ?
 C43 C117 C165 117.0(8) . . ?
 C172 C117 C43 124.0(7) . . ?
 C172 C117 C165 119.0(8) . . ?
 C108 C118 C77 117.9(8) . . ?
 C64 C119 C149 119.8(7) . . ?
 C121 C120 C57 117.4(7) . . ?
 C169 C120 C57 118.2(10) . . ?
 C169 C120 C121 124.4(9) . . ?
 C146 C121 C120 123.2(9) . . ?
 C70 C122 C168 119.8(8) . . ?
 C155 C122 C70 119.1(7) . . ?
 C155 C122 C168 121.0(8) . . ?
 C106 C123 C56 119.2(8) . . ?
 C47 C124 C179 119.1(8) . . ?
 C142 C124 C47 119.2(8) . . ?
 C142 C124 C179 121.7(8) . . ?
 C102 C125 C71 118.7(7) . . ?
 C85 C126 C164 121.7(8) . . ?
 C60 C127 C115 119.5(7) . . ?
 C176 C127 C60 119.2(7) . . ?
 C176 C127 C115 121.2(7) . . ?
 C129 C128 C74 122.5(9) . . ?
 C128 C129 C135 120.7(8) . . ?
 C139 C130 C186 120.0(10) . . ?
 C142 C131 C52 118.4(8) . . ?
 C151 C132 C66 120.7(9) . . ?
 C78 C133 C138 120.7(7) . . ?
 C136 C134 C100 118.0(8) . . ?
 C184 C134 C100 116.2(11) . . ?
 C184 C134 C136 125.8(10) . . ?
 C80 C135 C129 118.3(9) . . ?
 C153 C136 C134 123.5(8) . . ?
 C84 C137 C167 119.6(10) . . ?
 C114 C138 C133 119.3(7) . . ?
 C130 C139 C46 124.2(9) . . ?
 C171 C140 C79 120.0(8) . . ?
 C151 C141 C73 120.3(8) . . ?
 C131 C142 C124 122.9(8) . . ?
 C173 C143 C69 117.8(9) . . ?
 C178 C144 C70 122.0(8) . . ?
 C147 C145 C166 120.8(7) . . ?
 C121 C146 C86 120.1(9) . . ?
 C145 C147 C107 119.4(8) . . ?
 C145 C147 C183 122.2(8) . . ?
 C183 C147 C107 118.4(8) . . ?
 C155 C148 C93 119.1(7) . . ?
 C110 C149 C119 120.3(7) . . ?
 C174 C150 C107 122.5(8) . . ?
 C132 C151 C141 120.0(8) . . ?
 C190 C152 C100 120.7(10) . . ?
 C136 C153 C90 117.6(9) . . ?
 C177 C154 C82 119.5(9) . . ?
 C148 C155 C122 121.7(7) . . ?
 C176 C156 C104 118.9(8) . . ?
 C46 C157 C158 117.8(5) . . ?
 C46 C157 C162 121.9(5) . . ?
 C162 C157 C158 120.0 . . ?
 C159 C158 C157 120.0 . . ?
 C160 C159 C158 119.9 . . ?
 C161 C160 C159 120.1 . . ?
 C160 C161 C162 120.0 . . ?
 C157 C162 C161 120.0 . . ?
 C186 C162 C157 126.2(7) . . ?
 C186 C162 C161 113.4(7) . . ?
 C99 C163 C171 121.2(10) . . ?
 C112 C164 C199 118.6(8) . . ?
 C126 C164 C112 121.4(7) . . ?
 C126 C164 C199 119.8(7) . . ?
 C117 C165 C188 119.8(11) . . ?
 C177 C165 C117 120.7(8) . . ?
 C177 C165 C188 119.5(10) . . ?
 C105 C166 C145 119.7(8) . . ?
 C169 C167 C137 118.8(9) . . ?
 C181 C168 C122 120.6(9) . . ?
 C167 C169 C120 123.8(10) . . ?
 C111 C170 C192 124.4(17) . . ?
 C140 C171 C163 120.1(8) . . ?
 C117 C172 C191 120.3(10) . . ?
 C143 C173 C175 122.5(8) . . ?
 C150 C174 C185 117.8(9) . . ?
 C111 C175 C205 101.6(10) . . ?
 C173 C175 C111 120.0(8) . . ?
 C173 C175 C205 134.5(10) . . ?
 C197 C175 C111 127.5(12) . . ?
 C197 C175 C173 111.7(12) . . ?
 C156 C176 C127 122.5(8) . . ?
 C154 C177 C165 121.4(9) . . ?
 C144 C178 C181 121.3(9) . . ?
 C187 C179 C124 121.6(9) . . ?
 C98 C180 C187 120.4(10) . . ?
 C168 C181 C178 119.1(9) . . ?
 C198 C182 C112 122.9(8) . . ?
 C185 C183 C147 122.5(8) . . ?
 C189 C184 C134 123.9(12) . . ?
 C183 C185 C174 120.7(9) . . ?
 C162 C186 C130 115.5(10) . . ?
 C179 C187 C180 119.7(10) . . ?
 C195 C188 C165 118.2(12) . . ?
 C184 C189 C190 121.0(11) . . ?
 C152 C190 C189 118.8(12) . . ?
 C195 C191 C172 120.9(12) . . ?
 C170 C192 C200 118.8(19) . . ?
 C188 C195 C191 121.7(12) . . ?
 N1 C196 C193 170(2) . . ?
 C175 C197 C200 115.9(17) . . ?
 C202 C198 C182 120.1(8) . . ?
 C202 C199 C164 120.4(7) . . ?
 C197 C200 C192 116.3(18) . . ?
 C194 C201 N2 154(3) . . ?
 C198 C202 C199 119.5(7) . . ?
 C206 C203 C111 122.3(16) . . ?
 C205 C204 C206 122(2) . . ?
 C204 C205 C175 131.2(17) . . ?
 C203 C206 C204 117(2) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.398 0.000 -0.729 5003.7 1267.4 ?
 2 0.187 0.389 0.966 7.3 0.0 ?
 3 0.187 0.611 0.466 7.3 0.0 ?
 4 0.313 0.041 0.843 21.7 0.0 ?
 5 0.313 0.959 0.343 21.7 0.0 ?
 6 0.687 -0.041 0.157 21.7 0.0 ?
 7 0.687 0.041 0.657 21.7 0.0 ?
 8 0.813 0.389 0.534 7.3 0.0 ?
 9 0.813 0.611 0.034 7.3 0.0 ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.585
_oxdiff_exptl_absorpt_empirical_full_min  0.616
# start Validation Reply Form
_vrf_THETM01_AlOC-139
;
PROBLEM: _The value of sine(theta_max)/wavelength is less than 0.550  
RESPONSE: This is due to the weakness of the high-angle diffraction
points, which not affect the accuracy of structure.
;

data_AlOC-140
_audit_creation_date               2023-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C176 H120 Al8 O40, 2(C7 H6 O2)'
_chemical_formula_sum              'C190 H132 Al8 O44'
_chemical_formula_weight           3334.79
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             13
_space_group_name_H-M_alt          'P 1 2/n 1'
_space_group_name_Hall             '-P 2yac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z-1/2'

_cell_length_a                     19.7430(12)
_cell_length_b                     17.0738(7)
_cell_length_c                     28.1234(15)
_cell_angle_alpha                  90
_cell_angle_beta                   97.872(5)
_cell_angle_gamma                  90
_cell_volume                       9390.7(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      17369
_cell_measurement_temperature      99.98(14)
_cell_measurement_theta_max        44.7320
_cell_measurement_theta_min        2.9800
_shelx_estimated_absorpt_T_max     0.925
_shelx_estimated_absorpt_T_min     0.879
_exptl_absorpt_coefficient_mu      0.660
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.62300
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.179
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3456
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0317
_diffrn_reflns_av_unetI/netI       0.0333
_diffrn_reflns_Laue_measured_fraction_full  0.944
_diffrn_reflns_Laue_measured_fraction_max  0.929
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -33
_diffrn_reflns_number              55202
_diffrn_reflns_point_group_measured_fraction_full  0.944
_diffrn_reflns_point_group_measured_fraction_max  0.929
_diffrn_reflns_theta_full          53.543
_diffrn_reflns_theta_max           54.196
_diffrn_reflns_theta_min           2.240
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.98(14)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.944
_diffrn_measured_fraction_theta_max  0.929
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     21.00  85.00   0.50    2.00    --   59.28 -83.00  72.00  128
  2  ω     82.00 107.00   0.50    2.00    --   59.28  83.00-166.00   50
  3  ω     80.00 129.00   0.50    2.00    --   59.28 125.00 -90.00   98
  4  ω      7.00  65.00   0.50    0.76    --   -1.17  77.00-120.00  116
  5  ω    -12.00  23.00   0.50    0.76    --   -1.17  83.00-166.00   70
  6  ω    -87.00  11.00   0.50    2.00    --  -61.62  83.00-166.00  196
  7  ω    -63.00   6.00   0.50    2.00    --  -61.62  38.00  30.00  138
  8  ω   -136.00 -68.00   0.50    2.00    --  -61.62 -19.00  60.00  136
  9  ω   -130.00 -86.00   0.50    2.00    --  -61.62-125.00  30.00   88
 10  ω   -132.00-107.00   0.50    2.00    --  -61.62 -99.00 -30.00   50
 11  ω   -110.00 -82.00   0.50    2.00    --  -61.62 -83.00  72.00   56
 12  ω   -131.00 -88.00   0.50    2.00    --  -61.62 -99.00-150.00   86
 13  ω   -124.00 -80.00   0.50    2.00    --  -61.62-125.00-180.00   88
 14  ω    -12.00  22.00   0.50    0.76    --   -1.17 -83.00  72.00   68
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0535730000
_diffrn_orient_matrix_UB_12        -0.0469260000
_diffrn_orient_matrix_UB_13        -0.0134753000
_diffrn_orient_matrix_UB_21        -0.0226975000
_diffrn_orient_matrix_UB_22        0.0498233000
_diffrn_orient_matrix_UB_23        -0.0353906000
_diffrn_orient_matrix_UB_31        0.0362231000
_diffrn_orient_matrix_UB_32        -0.0382920000
_diffrn_orient_matrix_UB_33        -0.0295718000
_diffrn_oxdiff_digest_frames
;
01bdb3a1a187097df2bf032b73f466a08701368c66e
;
_diffrn_oxdiff_digest_hkl
;
017052c00e6ea4ee7369f5df4ae701cc0a14dd
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7711
_reflns_number_total               16204
_reflns_odcompleteness_completeness  88.40
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       56.82
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           0.933
_refine_diff_density_min           -0.406
_refine_diff_density_rms           0.101
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.360
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       888
_refine_ls_number_reflns           16204
_refine_ls_number_restraints       3094
_refine_ls_R_factor_all            0.2161
_refine_ls_R_factor_gt             0.1600
_refine_ls_restrained_S_all        1.349
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3892
_refine_ls_wR_factor_ref           0.4380
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H10 of O10, H1 of O1, H2 of O2, H3 of O3
 At 1.5 times of:
  H22a of O22
2. Restrained distances
 C55-C12
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C86, C91, C87
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Riding coordinates:
 O22(H22a)
5.b :
 C3(C4,C5,C6,C7,C8)
5.c Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O10(H10), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
 C58(H58), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69),
  C72(H72), C73(H73), C74(H74), C75(H75), C77(H77), C78(H78), C79(H79),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89),
  C93(H93), C94(H94), C95(H95)
5.d Naphthalene refined as free rotating group:
 C14(C15,C16,C17,C18,C19,C20,C21,C22,C23), C26(C27,C28,C29,C30,C31,C32,C33,C34,
 C35), C36(C37,C38,C39,C40,C41,C42,C43,C44,C45), C46(C47,C48,C49,C50,C51,C52,
 C53,C54,C55), C56(C57,C58,C59,C60,C61,C62,C63,C64,C65), C66(C67,C68,C69,C70,
 C71,C72,C73,C74,C75), C76(C77,C78,C79,C80,C81,C82,C83,C84,C85), C86(C87,C88,
 C89,C90,C91,C92,C93,C94,C95)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Al1 Al 0.7500 0.70418(13) 0.2500 0.0996(8) Uani 1 2 d S TU P . .
 Al2 Al 0.59396(11) 0.44603(9) 0.33674(7) 0.1047(6) Uani 1 1 d . U . . .
 Al3 Al 0.63264(10) 0.62574(9) 0.30764(7) 0.1016(6) Uani 1 1 d . U . . .
 Al4 Al 0.64360(12) 0.26517(9) 0.31664(7) 0.1100(7) Uani 1 1 d . U . . .
 Al5 Al 0.7500 0.18666(13) 0.2500 0.1251(12) Uani 1 2 d S TU P . .
 O1 O 0.6871(2) 0.6296(2) 0.25980(13) 0.0965(11) Uani 1 1 d . U . . .
 H1 H 0.6819 0.5876 0.2374 0.116 Uiso 1 1 calc R . . . .
 O2 O 0.6523(2) 0.52215(19) 0.32200(13) 0.0949(10) Uani 1 1 d . U . . .
 H2 H 0.6984 0.5066 0.3217 0.114 Uiso 1 1 calc R . . . .
 O3 O 0.6262(2) 0.36849(19) 0.30071(13) 0.0995(11) Uani 1 1 d . U . . .
 H3 H 0.6352 0.3837 0.2697 0.119 Uiso 1 1 calc R . . . .
 O4 O 0.6869(3) 0.7866(2) 0.25914(19) 0.1258(15) Uani 1 1 d . U . . .
 O5 O 0.7062(3) 0.6597(2) 0.35527(13) 0.1039(12) Uani 1 1 d . U . . .
 O6 O 0.6585(3) 0.4146(2) 0.39075(14) 0.1136(13) Uani 1 1 d . U . . .
 O7 O 0.7856(2) 0.7114(2) 0.31563(19) 0.1159(13) Uani 1 1 d . U . . .
 O8 O 0.5573(2) 0.5143(2) 0.37941(17) 0.1237(14) Uani 1 1 d . U . . .
 O9 O 0.5544(3) 0.5968(3) 0.26351(19) 0.1334(15) Uani 1 1 d . U . . .
 O10 O 0.7231(3) 0.2625(2) 0.28987(16) 0.1221(14) Uani 1 1 d . U . . .
 H10 H 0.7538 0.3050 0.2974 0.147 Uiso 1 1 calc R . . . .
 O11 O 0.6564(3) 0.1602(2) 0.33730(17) 0.1339(16) Uani 1 1 d . U . . .
 O12 O 0.6061(3) 0.7317(2) 0.29444(18) 0.1261(14) Uani 1 1 d . U . . .
 O13 O 0.5257(2) 0.3753(3) 0.35398(17) 0.1246(14) Uani 1 1 d . U . . .
 O14 O 0.5780(3) 0.6354(2) 0.35788(18) 0.1314(16) Uani 1 1 d . U . . .
 O15 O 0.6909(3) 0.2957(2) 0.37578(16) 0.1211(14) Uani 1 1 d . U . . .
 O16 O 0.5253(2) 0.4777(3) 0.28429(19) 0.1289(15) Uani 1 1 d . U . . .
 O17 O 0.6632(4) 0.1791(3) 0.21368(19) 0.1357(18) Uani 1 1 d . U . . .
 O18 O 0.5902(3) 0.2306(2) 0.25845(19) 0.1247(14) Uani 1 1 d . U . . .
 O19 O 0.5599(3) 0.2561(3) 0.34309(19) 0.1356(16) Uani 1 1 d . U . . .
 O20 O 0.7243(3) 0.1063(2) 0.2903(2) 0.1368(17) Uani 1 1 d . U . . .
 C1 C 0.7636(5) 0.6887(4) 0.3520(3) 0.114(2) Uani 1 1 d . U . . .
 C2 C 0.6314(4) 0.7875(4) 0.2759(2) 0.1089(18) Uani 1 1 d . U . . .
 C3 C 0.6204(3) 0.4473(3) 0.1509(2) 0.1154(19) Uani 1 1 d . U . . .
 C4 C 0.5986(4) 0.3701(4) 0.1410(3) 0.186(4) Uani 1 1 d G U . . .
 H4 H 0.6196 0.3281 0.1597 0.223 Uiso 1 1 calc R . . . .
 C5 C 0.5456(4) 0.3550(5) 0.1035(3) 0.229(5) Uani 1 1 d G U . . .
 H5 H 0.5308 0.3028 0.0968 0.275 Uiso 1 1 calc R . . . .
 C6 C 0.5146(4) 0.4171(6) 0.0758(3) 0.220(5) Uani 1 1 d G U . . .
 H6 H 0.4789 0.4068 0.0504 0.264 Uiso 1 1 calc R . . . .
 C7 C 0.5365(4) 0.4943(5) 0.0858(3) 0.175(3) Uani 1 1 d G U . . .
 H7 H 0.5155 0.5363 0.0672 0.210 Uiso 1 1 calc R . . . .
 C8 C 0.5894(4) 0.5094(4) 0.1234(3) 0.204(4) Uani 1 1 d G U . . .
 H8 H 0.6042 0.5617 0.1301 0.245 Uiso 1 1 calc R . . . .
 C9 C 0.5539(4) 0.5876(4) 0.3840(2) 0.1115(19) Uani 1 1 d . U . . .
 C10 C 0.6058(6) 0.1998(4) 0.2206(3) 0.126(2) Uani 1 1 d . U . . .
 C11 C 0.6997(4) 0.3590(5) 0.3996(2) 0.117(2) Uani 1 1 d . U . . .
 C12 C 0.5201(4) 0.5335(5) 0.2570(3) 0.122(2) Uani 1 1 d D U . . .
 C13 C 0.6936(5) 0.1045(4) 0.3251(3) 0.133(2) Uani 1 1 d . U . . .
 C14 C 0.4445(3) 0.5079(3) 0.4228(2) 0.194(4) Uani 1 1 d . U . . .
 H14 H 0.4599 0.4889 0.3944 0.232 Uiso 1 1 calc R . . . .
 C15 C 0.3951(4) 0.4667(3) 0.4433(3) 0.234(5) Uani 1 1 d G U . . .
 H15 H 0.3767 0.4196 0.4289 0.281 Uiso 1 1 calc R . . . .
 C16 C 0.3726(3) 0.4944(4) 0.4849(3) 0.230(5) Uani 1 1 d G U . . .
 H16 H 0.3388 0.4663 0.4989 0.277 Uiso 1 1 calc R . . . .
 C17 C 0.3995(3) 0.5634(4) 0.5060(2) 0.221(5) Uani 1 1 d G U . . .
 H17 H 0.3841 0.5823 0.5344 0.266 Uiso 1 1 calc R . . . .
 C18 C 0.4489(2) 0.6046(3) 0.48545(16) 0.194(4) Uani 1 1 d G U . . .
 C19 C 0.4714(2) 0.5768(3) 0.44387(15) 0.160(3) Uani 1 1 d G U . . .
 C20 C 0.5208(3) 0.6180(3) 0.42337(17) 0.128(2) Uani 1 1 d G U . . .
 C21 C 0.5477(3) 0.6869(3) 0.4445(2) 0.154(3) Uani 1 1 d G U . . .
 H21 H 0.5814 0.7151 0.4304 0.185 Uiso 1 1 calc R . . . .
 C22 C 0.5252(3) 0.7147(3) 0.4860(2) 0.178(3) Uani 1 1 d G U . . .
 H22 H 0.5435 0.7618 0.5004 0.214 Uiso 1 1 calc R . . . .
 C23 C 0.4757(4) 0.6735(4) 0.50653(19) 0.195(4) Uani 1 1 d G U . . .
 H23 H 0.4604 0.6925 0.5350 0.234 Uiso 1 1 calc R . . . .
 C24 C 0.5189(4) 0.3053(4) 0.3539(3) 0.125(2) Uani 1 1 d . U . . .
 O21 O 0.6902(4) 0.4029(5) 0.2147(3) 0.181(2) Uani 1 1 d . U . . .
 C25 C 0.6765(5) 0.4526(5) 0.1882(3) 0.132(2) Uani 1 1 d . U . . .
 C26 C 0.5471(4) 0.1852(4) 0.1807(3) 0.162(3) Uani 1 1 d . U . . .
 C27 C 0.5706(4) 0.1639(4) 0.1381(3) 0.204(4) Uani 1 1 d G U . . .
 H27 H 0.6183 0.1620 0.1364 0.245 Uiso 1 1 calc R . . . .
 C28 C 0.5242(5) 0.1453(5) 0.0979(3) 0.242(5) Uani 1 1 d G U . . .
 H28 H 0.5402 0.1307 0.0688 0.291 Uiso 1 1 calc R . . . .
 C29 C 0.4543(5) 0.1480(5) 0.1004(2) 0.240(5) Uani 1 1 d G U . . .
 H29 H 0.4226 0.1352 0.0729 0.288 Uiso 1 1 calc R . . . .
 C30 C 0.4309(4) 0.1693(4) 0.1429(3) 0.224(5) Uani 1 1 d G U . . .
 C31 C 0.4773(4) 0.1879(3) 0.1831(2) 0.191(4) Uani 1 1 d G U . . .
 C32 C 0.4539(5) 0.2092(5) 0.2257(3) 0.229(5) Uani 1 1 d G U . . .
 H32 H 0.4856 0.2219 0.2531 0.275 Uiso 1 1 calc R . . . .
 C33 C 0.3841(5) 0.2119(6) 0.2281(4) 0.269(6) Uani 1 1 d G U . . .
 H33 H 0.3681 0.2265 0.2572 0.323 Uiso 1 1 calc R . . . .
 C34 C 0.3377(4) 0.1933(6) 0.1880(4) 0.276(6) Uani 1 1 d G U . . .
 H34 H 0.2900 0.1952 0.1896 0.331 Uiso 1 1 calc R . . . .
 C35 C 0.3611(4) 0.1720(5) 0.1454(4) 0.271(6) Uani 1 1 d G U . . .
 H35 H 0.3294 0.1593 0.1179 0.325 Uiso 1 1 calc R . . . .
 C36 C 0.4525(3) 0.2682(3) 0.3610(2) 0.160(3) Uani 1 1 d . U . . .
 C37 C 0.4527(3) 0.1998(3) 0.3879(2) 0.173(3) Uani 1 1 d G U . . .
 H37 H 0.4946 0.1736 0.3983 0.208 Uiso 1 1 calc R . . . .
 C38 C 0.3917(4) 0.1697(4) 0.3995(3) 0.193(4) Uani 1 1 d G U . . .
 H38 H 0.3918 0.1229 0.4178 0.232 Uiso 1 1 calc R . . . .
 C39 C 0.3304(3) 0.2079(4) 0.3843(3) 0.230(5) Uani 1 1 d G U . . .
 H39 H 0.2887 0.1874 0.3922 0.276 Uiso 1 1 calc R . . . .
 C40 C 0.3302(3) 0.2763(4) 0.3574(2) 0.240(5) Uani 1 1 d G U . . .
 C41 C 0.3912(3) 0.3064(3) 0.34581(18) 0.209(4) Uani 1 1 d G U . . .
 C42 C 0.3910(5) 0.3748(4) 0.3190(3) 0.239(5) Uani 1 1 d G U . . .
 H42 H 0.4328 0.3954 0.3110 0.286 Uiso 1 1 calc R . . . .
 C43 C 0.3298(5) 0.4131(5) 0.3037(3) 0.286(7) Uani 1 1 d G U . . .
 H43 H 0.3296 0.4598 0.2854 0.344 Uiso 1 1 calc R . . . .
 C44 C 0.2687(5) 0.3830(6) 0.3153(3) 0.290(7) Uani 1 1 d G U . . .
 H44 H 0.2268 0.4091 0.3049 0.348 Uiso 1 1 calc R . . . .
 C45 C 0.2689(3) 0.3146(6) 0.3422(3) 0.296(7) Uani 1 1 d G U . . .
 H45 H 0.2272 0.2940 0.3501 0.355 Uiso 1 1 calc R . . . .
 O22 O 0.7051(3) 0.5252(5) 0.1875(2) 0.172(2) Uani 1 1 d . U . . .
 H22A H 0.7135 0.5567 0.1610 0.259 Uiso 1 1 d R . . . .
 C46 C 0.3529(4) 0.6408(6) 0.1264(3) 0.280(6) Uani 1 1 d . U . . .
 H46 H 0.3166 0.6327 0.1011 0.336 Uiso 1 1 calc R . . . .
 C47 C 0.3751(5) 0.7164(5) 0.1385(4) 0.270(6) Uani 1 1 d G U . . .
 H47 H 0.3539 0.7599 0.1214 0.325 Uiso 1 1 calc R . . . .
 C48 C 0.4282(5) 0.7284(4) 0.1756(4) 0.285(6) Uani 1 1 d G U . . .
 H48 H 0.4434 0.7800 0.1839 0.342 Uiso 1 1 calc R . . . .
 C49 C 0.4592(4) 0.6647(5) 0.2007(3) 0.225(5) Uani 1 1 d G U . . .
 H49 H 0.4955 0.6729 0.2260 0.270 Uiso 1 1 calc R . . . .
 C50 C 0.4370(3) 0.5891(5) 0.1886(2) 0.223(4) Uani 1 1 d G U . . .
 C51 C 0.3839(3) 0.5772(5) 0.1515(2) 0.237(5) Uani 1 1 d G U . . .
 C52 C 0.3617(4) 0.5016(6) 0.1394(3) 0.251(5) Uani 1 1 d G U . . .
 H52 H 0.3254 0.4935 0.1140 0.301 Uiso 1 1 calc R . . . .
 C53 C 0.3927(5) 0.4380(5) 0.1644(3) 0.255(6) Uani 1 1 d G U . . .
 H53 H 0.3775 0.3863 0.1561 0.306 Uiso 1 1 calc R . . . .
 C54 C 0.4458(5) 0.4499(5) 0.2015(3) 0.203(4) Uani 1 1 d G U . . .
 H54 H 0.4670 0.4064 0.2186 0.243 Uiso 1 1 calc R . . . .
 C55 C 0.4680(4) 0.5255(5) 0.2136(2) 0.181(3) Uani 1 1 d DG U . . .
 C56 C 0.7058(3) -0.11496(19) 0.4006(2) 0.169(3) Uani 1 1 d . U . . .
 H56 H 0.7096 -0.1646 0.4159 0.203 Uiso 1 1 calc R . . . .
 C57 C 0.7388(3) -0.1011(2) 0.3608(2) 0.153(3) Uani 1 1 d G U . . .
 H57 H 0.7652 -0.1414 0.3490 0.184 Uiso 1 1 calc R . . . .
 C58 C 0.7331(3) -0.0285(2) 0.33835(16) 0.142(3) Uani 1 1 d G U . . .
 H58 H 0.7557 -0.0190 0.3112 0.171 Uiso 1 1 calc R . . . .
 C59 C 0.6944(3) 0.03039(18) 0.35566(16) 0.131(2) Uani 1 1 d G U . . .
 C60 C 0.6614(2) 0.01658(19) 0.39544(14) 0.155(3) Uani 1 1 d G U . . .
 C61 C 0.6671(2) -0.0561(2) 0.41790(15) 0.166(3) Uani 1 1 d G U . . .
 C62 C 0.6340(3) -0.0699(3) 0.45768(19) 0.196(4) Uani 1 1 d G U . . .
 H62 H 0.6379 -0.1196 0.4730 0.235 Uiso 1 1 calc R . . . .
 C63 C 0.5954(3) -0.0111(4) 0.4750(2) 0.223(5) Uani 1 1 d G U . . .
 H63 H 0.5728 -0.0205 0.5022 0.268 Uiso 1 1 calc R . . . .
 C64 C 0.5897(3) 0.0616(4) 0.4525(2) 0.225(5) Uani 1 1 d G U . . .
 H64 H 0.5633 0.1018 0.4644 0.270 Uiso 1 1 calc R . . . .
 C65 C 0.6227(3) 0.0754(3) 0.4127(2) 0.181(3) Uani 1 1 d G U . . .
 H65 H 0.6189 0.1251 0.3974 0.217 Uiso 1 1 calc R . . . .
 C66 C 0.5958(3) 0.86537(19) 0.27369(19) 0.127(2) Uani 1 1 d . U . . .
 C67 C 0.6157(3) 0.9160(2) 0.23945(18) 0.143(3) Uani 1 1 d G U . . .
 H67 H 0.6479 0.8993 0.2194 0.172 Uiso 1 1 calc R . . . .
 C68 C 0.5884(3) 0.9911(2) 0.2346(2) 0.187(4) Uani 1 1 d G U . . .
 H68 H 0.6020 1.0257 0.2112 0.224 Uiso 1 1 calc R . . . .
 C69 C 0.5413(3) 1.0155(2) 0.2639(2) 0.176(3) Uani 1 1 d G U . . .
 H69 H 0.5227 1.0669 0.2606 0.212 Uiso 1 1 calc R . . . .
 C70 C 0.5214(3) 0.9649(2) 0.29814(19) 0.173(3) Uani 1 1 d G U . . .
 C71 C 0.5487(2) 0.88982(18) 0.30303(16) 0.158(3) Uani 1 1 d G U . . .
 C72 C 0.5288(3) 0.8392(3) 0.3373(2) 0.185(4) Uani 1 1 d G U . . .
 H72 H 0.5475 0.7879 0.3406 0.222 Uiso 1 1 calc R . . . .
 C73 C 0.4817(4) 0.8636(4) 0.3666(2) 0.233(5) Uani 1 1 d G U . . .
 H73 H 0.4681 0.8290 0.3900 0.280 Uiso 1 1 calc R . . . .
 C74 C 0.4544(4) 0.9387(4) 0.3617(3) 0.236(5) Uani 1 1 d G U . . .
 H74 H 0.4222 0.9554 0.3818 0.283 Uiso 1 1 calc R . . . .
 C75 C 0.4743(4) 0.9894(3) 0.3275(3) 0.238(5) Uani 1 1 d G U . . .
 H75 H 0.4556 1.0407 0.3241 0.285 Uiso 1 1 calc R . . . .
 C76 C 0.8202(4) 0.7014(3) 0.39680(18) 0.159(3) Uani 1 1 d . U . . .
 C77 C 0.8858(4) 0.7176(4) 0.3869(2) 0.186(4) Uani 1 1 d G U . . .
 H77 H 0.8944 0.7222 0.3546 0.223 Uiso 1 1 calc R . . . .
 C78 C 0.9390(3) 0.7270(4) 0.4244(3) 0.221(5) Uani 1 1 d G U . . .
 H78 H 0.9839 0.7381 0.4176 0.266 Uiso 1 1 calc R . . . .
 C79 C 0.9265(3) 0.7202(5) 0.4716(3) 0.211(4) Uani 1 1 d G U . . .
 H79 H 0.9628 0.7267 0.4972 0.254 Uiso 1 1 calc R . . . .
 C80 C 0.8608(3) 0.7041(3) 0.48150(19) 0.182(3) Uani 1 1 d G U . . .
 C81 C 0.8077(3) 0.6946(2) 0.44409(18) 0.158(3) Uani 1 1 d G U . . .
 C82 C 0.7420(3) 0.6784(4) 0.4540(2) 0.162(3) Uani 1 1 d G U . . .
 H82 H 0.7057 0.6720 0.4284 0.194 Uiso 1 1 calc R . . . .
 C83 C 0.7295(3) 0.6717(4) 0.5012(3) 0.205(4) Uani 1 1 d G U . . .
 H83 H 0.6847 0.6606 0.5080 0.246 Uiso 1 1 calc R . . . .
 C84 C 0.7827(4) 0.6811(5) 0.5386(2) 0.241(5) Uani 1 1 d G U . . .
 H84 H 0.7742 0.6765 0.5710 0.290 Uiso 1 1 calc R . . . .
 C85 C 0.8483(4) 0.6973(5) 0.52878(18) 0.220(4) Uani 1 1 d G U . . .
 H85 H 0.8847 0.7037 0.5544 0.265 Uiso 1 1 calc R . . . .
 C86 C 0.7715(4) 0.2258(4) 0.4466(3) 0.232(4) Uani 1 1 d . U . . .
 H86 H 0.7343 0.2174 0.4219 0.278 Uiso 1 1 calc R . . . .
 C87 C 0.8065(5) 0.1623(4) 0.4689(4) 0.258(5) Uani 1 1 d G U . . .
 H87 H 0.7933 0.1104 0.4595 0.309 Uiso 1 1 calc R . . . .
 C88 C 0.8609(5) 0.1745(5) 0.5051(4) 0.285(6) Uani 1 1 d G U . . .
 H88 H 0.8849 0.1311 0.5204 0.342 Uiso 1 1 calc R . . . .
 C89 C 0.8803(4) 0.2504(6) 0.5189(3) 0.244(5) Uani 1 1 d G U . . .
 H89 H 0.9175 0.2587 0.5436 0.293 Uiso 1 1 calc R . . . .
 C90 C 0.8453(3) 0.3139(4) 0.4965(2) 0.238(5) Uani 1 1 d G U . . .
 C91 C 0.7909(3) 0.3016(4) 0.46034(18) 0.188(3) Uani 1 1 d G U . . .
 C92 C 0.7559(3) 0.3652(4) 0.4380(2) 0.149(3) Uani 1 1 d G U . . .
 C93 C 0.7753(4) 0.4410(4) 0.4517(3) 0.187(4) Uani 1 1 d G U . . .
 H93 H 0.7514 0.4845 0.4364 0.224 Uiso 1 1 calc R . . . .
 C94 C 0.8297(4) 0.4533(4) 0.4879(3) 0.228(5) Uani 1 1 d G U . . .
 H94 H 0.8430 0.5051 0.4973 0.274 Uiso 1 1 calc R . . . .
 C95 C 0.8647(4) 0.3897(5) 0.5103(3) 0.232(5) Uani 1 1 d G U . . .
 H95 H 0.9019 0.3981 0.5350 0.278 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Al1 O1 1.827(4) . ?
 Al1 O1 1.827(4) 2_655 ?
 Al1 O4 1.920(5) 2_655 ?
 Al1 O4 1.920(5) . ?
 Al1 O7 1.887(5) . ?
 Al1 O7 1.887(5) 2_655 ?
 Al2 O2 1.822(4) . ?
 Al2 O3 1.834(4) . ?
 Al2 O6 1.920(5) . ?
 Al2 O8 1.886(4) . ?
 Al2 O13 1.920(5) . ?
 Al2 O16 1.939(6) . ?
 Al3 O1 1.834(4) . ?
 Al3 O2 1.844(4) . ?
 Al3 O5 1.925(5) . ?
 Al3 O9 1.910(6) . ?
 Al3 O12 1.906(4) . ?
 Al3 O14 1.898(5) . ?
 Al4 O3 1.841(4) . ?
 Al4 O10 1.832(5) . ?
 Al4 O11 1.890(4) . ?
 Al4 O15 1.867(5) . ?
 Al4 O18 1.915(6) . ?
 Al4 O19 1.909(6) . ?
 Al5 O10 1.839(4) 2_655 ?
 Al5 O10 1.839(4) . ?
 Al5 O17 1.876(8) 2_655 ?
 Al5 O17 1.876(8) . ?
 Al5 O20 1.893(5) 2_655 ?
 Al5 O20 1.893(5) . ?
 O4 C2 1.251(8) . ?
 O5 C1 1.251(9) . ?
 O6 C11 1.253(8) . ?
 O7 C1 1.228(9) . ?
 O8 C9 1.261(7) . ?
 O9 C12 1.275(9) . ?
 O11 C13 1.277(8) . ?
 O12 C2 1.225(8) . ?
 O13 C24 1.202(8) . ?
 O14 C9 1.236(7) . ?
 O15 C11 1.271(9) . ?
 O16 C12 1.218(8) . ?
 O17 C10 1.227(10) . ?
 O18 C10 1.262(9) . ?
 O19 C24 1.233(8) . ?
 O20 C13 1.222(9) . ?
 C1 C76 1.581(9) . ?
 C2 C66 1.500(7) . ?
 C3 C4 1.403(5) . ?
 C3 C8 1.403(5) . ?
 C3 C25 1.418(11) . ?
 C4 C5 1.404(5) . ?
 C5 C6 1.403(5) . ?
 C6 C7 1.403(5) . ?
 C7 C8 1.404(5) . ?
 C9 C20 1.456(7) . ?
 C10 C26 1.521(10) . ?
 C11 C92 1.442(9) . ?
 C12 C55 1.491(9) . ?
 C13 C59 1.528(8) . ?
 C14 C15 1.3900 . ?
 C14 C19 1.3900 . ?
 C15 C16 1.3900 . ?
 C16 C17 1.3900 . ?
 C17 C18 1.3900 . ?
 C18 C19 1.3900 . ?
 C18 C23 1.3900 . ?
 C19 C20 1.3900 . ?
 C20 C21 1.3900 . ?
 C21 C22 1.3900 . ?
 C22 C23 1.3900 . ?
 C24 C36 1.495(9) . ?
 O21 C25 1.139(9) . ?
 C25 O22 1.363(10) . ?
 C26 C27 1.3900 . ?
 C26 C31 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 C29 1.3900 . ?
 C29 C30 1.3900 . ?
 C30 C31 1.3900 . ?
 C30 C35 1.3900 . ?
 C31 C32 1.3900 . ?
 C32 C33 1.3900 . ?
 C33 C34 1.3900 . ?
 C34 C35 1.3900 . ?
 C36 C37 1.3900 . ?
 C36 C41 1.3900 . ?
 C37 C38 1.3900 . ?
 C38 C39 1.3900 . ?
 C39 C40 1.3900 . ?
 C40 C41 1.3900 . ?
 C40 C45 1.3900 . ?
 C41 C42 1.3900 . ?
 C42 C43 1.3900 . ?
 C43 C44 1.3900 . ?
 C44 C45 1.3900 . ?
 C46 C47 1.3900 . ?
 C46 C51 1.3900 . ?
 C47 C48 1.3900 . ?
 C48 C49 1.3900 . ?
 C49 C50 1.3900 . ?
 C50 C51 1.3900 . ?
 C50 C55 1.3900 . ?
 C51 C52 1.3900 . ?
 C52 C53 1.3900 . ?
 C53 C54 1.3900 . ?
 C54 C55 1.3900 . ?
 C56 C57 1.3900 . ?
 C56 C61 1.3900 . ?
 C57 C58 1.3900 . ?
 C58 C59 1.3900 . ?
 C59 C60 1.3900 . ?
 C60 C61 1.3900 . ?
 C60 C65 1.3900 . ?
 C61 C62 1.3900 . ?
 C62 C63 1.3900 . ?
 C63 C64 1.3900 . ?
 C64 C65 1.3900 . ?
 C66 C67 1.3900 . ?
 C66 C71 1.3900 . ?
 C67 C68 1.3900 . ?
 C68 C69 1.3900 . ?
 C69 C70 1.3900 . ?
 C70 C71 1.3900 . ?
 C70 C75 1.3900 . ?
 C71 C72 1.3900 . ?
 C72 C73 1.3900 . ?
 C73 C74 1.3900 . ?
 C74 C75 1.3900 . ?
 C76 C77 1.3900 . ?
 C76 C81 1.3900 . ?
 C77 C78 1.3900 . ?
 C78 C79 1.3900 . ?
 C79 C80 1.3900 . ?
 C80 C81 1.3900 . ?
 C80 C85 1.3900 . ?
 C81 C82 1.3900 . ?
 C82 C83 1.3900 . ?
 C83 C84 1.3900 . ?
 C84 C85 1.3900 . ?
 C86 C87 1.3900 . ?
 C86 C91 1.3900 . ?
 C87 C88 1.3900 . ?
 C88 C89 1.3900 . ?
 C89 C90 1.3900 . ?
 C90 C91 1.3900 . ?
 C90 C95 1.3900 . ?
 C91 C92 1.3900 . ?
 C92 C93 1.3900 . ?
 C93 C94 1.3900 . ?
 C94 C95 1.3900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Al1 O1 91.6(2) . 2_655 ?
 O1 Al1 O4 91.36(18) 2_655 2_655 ?
 O1 Al1 O4 177.0(2) 2_655 . ?
 O1 Al1 O4 177.0(2) . 2_655 ?
 O1 Al1 O4 91.36(18) . . ?
 O1 Al1 O7 93.91(19) . . ?
 O1 Al1 O7 91.31(18) 2_655 . ?
 O1 Al1 O7 91.30(18) . 2_655 ?
 O1 Al1 O7 93.90(19) 2_655 2_655 ?
 O4 Al1 O4 85.7(3) . 2_655 ?
 O7 Al1 O4 85.5(2) . 2_655 ?
 O7 Al1 O4 89.0(2) . . ?
 O7 Al1 O4 89.0(2) 2_655 2_655 ?
 O7 Al1 O4 85.5(2) 2_655 . ?
 O7 Al1 O7 172.5(3) . 2_655 ?
 O2 Al2 O3 96.37(18) . . ?
 O2 Al2 O6 90.4(2) . . ?
 O2 Al2 O8 90.78(18) . . ?
 O2 Al2 O13 173.5(2) . . ?
 O2 Al2 O16 91.5(2) . . ?
 O3 Al2 O6 89.55(19) . . ?
 O3 Al2 O8 171.89(18) . . ?
 O3 Al2 O13 89.67(19) . . ?
 O3 Al2 O16 92.3(2) . . ?
 O6 Al2 O16 177.1(2) . . ?
 O8 Al2 O6 86.6(2) . . ?
 O8 Al2 O13 83.4(2) . . ?
 O8 Al2 O16 91.3(2) . . ?
 O13 Al2 O6 92.1(2) . . ?
 O13 Al2 O16 85.7(2) . . ?
 O1 Al3 O2 93.90(17) . . ?
 O1 Al3 O5 92.2(2) . . ?
 O1 Al3 O9 92.0(2) . . ?
 O1 Al3 O12 89.77(18) . . ?
 O1 Al3 O14 172.90(19) . . ?
 O2 Al3 O5 91.14(19) . . ?
 O2 Al3 O9 91.2(2) . . ?
 O2 Al3 O12 175.9(2) . . ?
 O2 Al3 O14 92.53(18) . . ?
 O9 Al3 O5 175.0(2) . . ?
 O12 Al3 O5 90.6(2) . . ?
 O12 Al3 O9 86.7(2) . . ?
 O14 Al3 O5 84.7(2) . . ?
 O14 Al3 O9 90.8(3) . . ?
 O14 Al3 O12 83.91(19) . . ?
 O3 Al4 O11 174.9(2) . . ?
 O3 Al4 O15 90.19(19) . . ?
 O3 Al4 O18 91.4(2) . . ?
 O3 Al4 O19 91.7(2) . . ?
 O10 Al4 O3 93.73(18) . . ?
 O10 Al4 O11 91.0(2) . . ?
 O10 Al4 O15 91.2(2) . . ?
 O10 Al4 O18 92.5(2) . . ?
 O10 Al4 O19 173.8(2) . . ?
 O11 Al4 O18 90.3(2) . . ?
 O11 Al4 O19 83.7(2) . . ?
 O15 Al4 O11 87.8(2) . . ?
 O15 Al4 O18 175.9(2) . . ?
 O15 Al4 O19 91.7(2) . . ?
 O19 Al4 O18 84.5(2) . . ?
 O10 Al5 O10 90.4(3) 2_655 . ?
 O10 Al5 O17 92.0(2) 2_655 . ?
 O10 Al5 O17 93.5(3) . . ?
 O10 Al5 O17 92.0(2) . 2_655 ?
 O10 Al5 O17 93.5(3) 2_655 2_655 ?
 O10 Al5 O20 178.2(2) 2_655 . ?
 O10 Al5 O20 91.30(18) 2_655 2_655 ?
 O10 Al5 O20 178.2(2) . 2_655 ?
 O10 Al5 O20 91.30(18) . . ?
 O17 Al5 O17 172.2(3) 2_655 . ?
 O17 Al5 O20 85.7(3) . 2_655 ?
 O17 Al5 O20 88.6(2) 2_655 2_655 ?
 O17 Al5 O20 88.6(2) . . ?
 O17 Al5 O20 85.7(3) 2_655 . ?
 O20 Al5 O20 87.0(3) . 2_655 ?
 Al1 O1 Al3 127.9(2) . . ?
 Al2 O2 Al3 127.8(2) . . ?
 Al2 O3 Al4 128.7(2) . . ?
 C2 O4 Al1 132.7(4) . . ?
 C1 O5 Al3 132.2(4) . . ?
 C11 O6 Al2 135.3(5) . . ?
 C1 O7 Al1 131.8(5) . . ?
 C9 O8 Al2 135.2(4) . . ?
 C12 O9 Al3 132.7(5) . . ?
 Al4 O10 Al5 127.1(3) . . ?
 C13 O11 Al4 132.9(5) . . ?
 C2 O12 Al3 134.8(5) . . ?
 C24 O13 Al2 135.0(5) . . ?
 C9 O14 Al3 133.6(4) . . ?
 C11 O15 Al4 136.2(4) . . ?
 C12 O16 Al2 133.4(5) . . ?
 C10 O17 Al5 133.5(6) . . ?
 C10 O18 Al4 132.8(6) . . ?
 C24 O19 Al4 132.3(4) . . ?
 C13 O20 Al5 134.6(4) . . ?
 O5 C1 C76 122.9(7) . . ?
 O7 C1 O5 128.0(7) . . ?
 O7 C1 C76 109.1(8) . . ?
 O4 C2 C66 115.1(5) . . ?
 O12 C2 O4 125.4(6) . . ?
 O12 C2 C66 119.4(7) . . ?
 C4 C3 C8 120.0 . . ?
 C4 C3 C25 113.2(5) . . ?
 C8 C3 C25 126.7(5) . . ?
 C3 C4 C5 120.0 . . ?
 C6 C5 C4 120.0 . . ?
 C7 C6 C5 120.0 . . ?
 C6 C7 C8 120.0 . . ?
 C3 C8 C7 120.0 . . ?
 O8 C9 C20 117.9(5) . . ?
 O14 C9 O8 124.3(5) . . ?
 O14 C9 C20 117.8(5) . . ?
 O17 C10 O18 126.3(9) . . ?
 O17 C10 C26 117.5(8) . . ?
 O18 C10 C26 116.2(10) . . ?
 O6 C11 O15 120.1(7) . . ?
 O6 C11 C92 120.3(7) . . ?
 O15 C11 C92 119.5(7) . . ?
 O9 C12 C55 119.2(7) . . ?
 O16 C12 O9 125.2(7) . . ?
 O16 C12 C55 115.6(7) . . ?
 O11 C13 C59 115.4(7) . . ?
 O20 C13 O11 124.3(7) . . ?
 O20 C13 C59 120.2(6) . . ?
 C15 C14 C19 120.0 . . ?
 C14 C15 C16 120.0 . . ?
 C17 C16 C15 120.0 . . ?
 C16 C17 C18 120.0 . . ?
 C17 C18 C23 120.0 . . ?
 C19 C18 C17 120.0 . . ?
 C19 C18 C23 120.0 . . ?
 C18 C19 C14 120.0 . . ?
 C18 C19 C20 120.0 . . ?
 C20 C19 C14 120.0 . . ?
 C19 C20 C9 123.3(4) . . ?
 C19 C20 C21 120.0 . . ?
 C21 C20 C9 116.2(4) . . ?
 C22 C21 C20 120.0 . . ?
 C23 C22 C21 120.0 . . ?
 C22 C23 C18 120.0 . . ?
 O13 C24 O19 126.9(7) . . ?
 O13 C24 C36 121.4(7) . . ?
 O19 C24 C36 111.2(6) . . ?
 O21 C25 C3 121.9(9) . . ?
 O21 C25 O22 128.6(11) . . ?
 O22 C25 C3 109.4(7) . . ?
 C27 C26 C10 111.7(6) . . ?
 C27 C26 C31 120.0 . . ?
 C31 C26 C10 128.2(6) . . ?
 C28 C27 C26 120.0 . . ?
 C29 C28 C27 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C29 C30 C31 120.0 . . ?
 C29 C30 C35 120.0 . . ?
 C31 C30 C35 120.0 . . ?
 C30 C31 C26 120.0 . . ?
 C32 C31 C26 120.0 . . ?
 C32 C31 C30 120.0 . . ?
 C31 C32 C33 120.0 . . ?
 C32 C33 C34 120.0 . . ?
 C33 C34 C35 120.0 . . ?
 C34 C35 C30 120.0 . . ?
 C37 C36 C24 119.5(5) . . ?
 C37 C36 C41 120.0 . . ?
 C41 C36 C24 120.1(5) . . ?
 C38 C37 C36 120.0 . . ?
 C37 C38 C39 120.0 . . ?
 C38 C39 C40 120.0 . . ?
 C39 C40 C45 120.0 . . ?
 C41 C40 C39 120.0 . . ?
 C41 C40 C45 120.0 . . ?
 C40 C41 C36 120.0 . . ?
 C42 C41 C36 120.0 . . ?
 C42 C41 C40 120.0 . . ?
 C41 C42 C43 120.0 . . ?
 C44 C43 C42 120.0 . . ?
 C45 C44 C43 120.0 . . ?
 C44 C45 C40 120.0 . . ?
 C47 C46 C51 120.0 . . ?
 C48 C47 C46 120.0 . . ?
 C47 C48 C49 120.0 . . ?
 C48 C49 C50 120.0 . . ?
 C49 C50 C51 120.0 . . ?
 C49 C50 C55 120.0 . . ?
 C51 C50 C55 120.0 . . ?
 C50 C51 C46 120.0 . . ?
 C52 C51 C46 120.0 . . ?
 C52 C51 C50 120.0 . . ?
 C53 C52 C51 120.0 . . ?
 C52 C53 C54 120.0 . . ?
 C55 C54 C53 120.0 . . ?
 C50 C55 C12 123.3(6) . . ?
 C54 C55 C12 116.4(6) . . ?
 C54 C55 C50 120.0 . . ?
 C57 C56 C61 120.0 . . ?
 C56 C57 C58 120.0 . . ?
 C57 C58 C59 120.0 . . ?
 C58 C59 C13 111.5(4) . . ?
 C58 C59 C60 120.0 . . ?
 C60 C59 C13 128.5(4) . . ?
 C59 C60 C65 120.0 . . ?
 C61 C60 C59 120.0 . . ?
 C61 C60 C65 120.0 . . ?
 C60 C61 C56 120.0 . . ?
 C62 C61 C56 120.0 . . ?
 C62 C61 C60 120.0 . . ?
 C63 C62 C61 120.0 . . ?
 C64 C63 C62 120.0 . . ?
 C65 C64 C63 120.0 . . ?
 C64 C65 C60 120.0 . . ?
 C67 C66 C2 113.9(4) . . ?
 C67 C66 C71 120.0 . . ?
 C71 C66 C2 126.1(4) . . ?
 C68 C67 C66 120.0 . . ?
 C67 C68 C69 120.0 . . ?
 C68 C69 C70 120.0 . . ?
 C69 C70 C75 120.0 . . ?
 C71 C70 C69 120.0 . . ?
 C71 C70 C75 120.0 . . ?
 C70 C71 C66 120.0 . . ?
 C70 C71 C72 120.0 . . ?
 C72 C71 C66 120.0 . . ?
 C73 C72 C71 120.0 . . ?
 C72 C73 C74 120.0 . . ?
 C75 C74 C73 120.0 . . ?
 C74 C75 C70 120.0 . . ?
 C77 C76 C1 116.4(5) . . ?
 C77 C76 C81 120.0 . . ?
 C81 C76 C1 123.6(5) . . ?
 C76 C77 C78 120.0 . . ?
 C77 C78 C79 120.0 . . ?
 C80 C79 C78 120.0 . . ?
 C79 C80 C81 120.0 . . ?
 C79 C80 C85 120.0 . . ?
 C81 C80 C85 120.0 . . ?
 C80 C81 C76 120.0 . . ?
 C82 C81 C76 120.0 . . ?
 C82 C81 C80 120.0 . . ?
 C83 C82 C81 120.0 . . ?
 C82 C83 C84 120.0 . . ?
 C85 C84 C83 120.0 . . ?
 C84 C85 C80 120.0 . . ?
 C87 C86 C91 120.0 . . ?
 C86 C87 C88 120.0 . . ?
 C89 C88 C87 120.0 . . ?
 C88 C89 C90 120.0 . . ?
 C89 C90 C95 120.0 . . ?
 C91 C90 C89 120.0 . . ?
 C91 C90 C95 120.0 . . ?
 C90 C91 C86 120.0 . . ?
 C92 C91 C86 120.0 . . ?
 C92 C91 C90 120.0 . . ?
 C91 C92 C11 124.4(5) . . ?
 C91 C92 C93 120.0 . . ?
 C93 C92 C11 115.6(5) . . ?
 C92 C93 C94 120.0 . . ?
 C95 C94 C93 120.0 . . ?
 C94 C95 C90 120.0 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.603 0.000 0.103 2233.0 165.3 ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.425
_oxdiff_exptl_absorpt_empirical_full_min  0.556

data_AlOC-141
_audit_creation_date               2023-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C352 H240 Al16 O80), 2(C10 H8 N2)'
_chemical_formula_sum              'C196 H136 Al8 N4 O40'
_chemical_formula_weight           3402.92
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O S Cu'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             13
_space_group_name_H-M_alt          'P 1 2/n 1'
_space_group_name_Hall             '-P 2yac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z-1/2'

_cell_length_a                     17.3233(3)
_cell_length_b                     18.6619(4)
_cell_length_c                     24.7441(3)
_cell_angle_alpha                  90
_cell_angle_beta                   94.4820(10)
_cell_angle_gamma                  90
_cell_volume                       7975.0(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      12373
_cell_measurement_temperature      149.99(10)
_cell_measurement_theta_max        45.5170
_cell_measurement_theta_min        2.0650
_shelx_estimated_absorpt_T_max     0.860
_shelx_estimated_absorpt_T_min     0.860
_exptl_absorpt_coefficient_mu      0.777
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.68579
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.417
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3528
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0225
_diffrn_reflns_av_unetI/netI       0.0249
_diffrn_reflns_Laue_measured_fraction_full  0.968
_diffrn_reflns_Laue_measured_fraction_max  0.968
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              31454
_diffrn_reflns_point_group_measured_fraction_full  0.968
_diffrn_reflns_point_group_measured_fraction_max  0.968
_diffrn_reflns_theta_full          43.706
_diffrn_reflns_theta_max           43.706
_diffrn_reflns_theta_min           2.813
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.968
_diffrn_measured_fraction_theta_max  0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -67.00  24.00   0.50    2.50    --  -49.75  53.00 -55.69  182
  2  ω    -65.00 -40.00   0.50    2.50    --  -49.75  47.00  46.00   50
  3  ω    -25.00   2.00   0.50    2.50    --  -49.75  38.00   0.00   54
  4  ω    -51.00  19.00   0.50    2.50    --  -49.75  77.00 120.00  140
  5  ω    -11.00  26.00   0.50    0.25    --   -1.02  47.00  46.00   74
  6  ω     59.00  84.00   0.50    2.50    --   47.72  47.00  46.00   50
  7  ω     -8.00  17.00   0.50    0.25    --   -1.02 -99.00-180.00   50
  8  ω    -54.00 -29.00   0.50    2.50    --  -49.75 -57.00-120.00   50
  9  ω   -122.00 -67.00   0.50    2.50    --  -49.75 -57.00-120.00  110
 10  ω   -113.00 -86.00   0.50    2.50    --  -49.75 -47.00-102.00   54
 11  ω    -51.00 -26.00   0.50    0.25    --   -1.02 -47.00-102.00   50
 12  ω    -62.00 -37.00   0.50    2.50    --  -49.75 -47.00-102.00   50
 13  ω   -123.00 -21.00   0.50    2.50    --  -49.75 -77.00  30.00  204
 14  ω    -94.00 -64.00   0.50    2.50    --  -49.75 -77.00  60.00   60
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0596909000
_diffrn_orient_matrix_UB_12        0.0371409000
_diffrn_orient_matrix_UB_13        -0.0235321000
_diffrn_orient_matrix_UB_21        0.0207311000
_diffrn_orient_matrix_UB_22        -0.0196284000
_diffrn_orient_matrix_UB_23        -0.0488608000
_diffrn_orient_matrix_UB_31        -0.0450547000
_diffrn_orient_matrix_UB_32        -0.0581633000
_diffrn_orient_matrix_UB_33        0.0014526000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6637
_reflns_number_total               8867
_reflns_odcompleteness_completeness  97.38
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       43.65
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           1.840
_refine_diff_density_min           -0.632
_refine_diff_density_rms           0.107
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.835
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1252
_refine_ls_number_reflns           8867
_refine_ls_number_restraints       414
_refine_ls_R_factor_all            0.1621
_refine_ls_R_factor_gt             0.1397
_refine_ls_restrained_S_all        1.838
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3996
_refine_ls_wR_factor_ref           0.4209
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Restrained distances
 H15-H60
 2.1 with sigma of 0.02
 C43-C11
 1.45 with sigma of 0.02
 H15-H61
 2.1 with sigma of 0.02
3. Rigid bond restraints
 C60, N1, C64, C63, C62, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C96, C93, C92, C95, C97, C94, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C99, C100, C101, C102, C103, C98, C104, C79, C106, C107
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C85)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C96) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C129) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C104) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C121) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C122) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H17a(0.5) H17(0.5) C34(0.75) H34(0.75) C35(0.75) H35(0.75)
 C36(0.75) H36(0.75) C37(0.75) H37(0.75) C38(0.75) C39(0.75) C73(0.5) C74(0.5)
 H74(0.5) C75(0.5) H75(0.5) C76(0.5) H76(0.5) C77(0.5) C78(0.5) C79(0.5)
 H79(0.5) C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) H82(0.5) C83(0.5)
 H83(0.5) C84(0.5) C85(0.5) H85(0.5) C86(0.5) H86(0.5) C87(0.5) H87(0.5)
 C88(0.5) H88(0.5) C89(0.5) H89(0.5) C90(0.5) H90(0.5) C91(0.5) C92(0.5)
 C93(0.5) H93(0.5) C94(0.5) C95(0.5) C96(0.5) C97(0.5) C98(0.5) H98(0.5)
 C99(0.5) H99(0.5) C100(0.5) H100(0.5) C101(0.5) H101(0.5) C102(0.5) C103(0.5)
 C104(0.5) C105(0.5) H105(0.5) C106(0.5) H106(0.5) C107(0.5) H107(0.5)
 C108(0.5) C109(0.5) H109(0.5) C110(0.5) H110(0.5) C111(0.5) H111(0.5)
 C112(0.5) C113(0.5) C114(0.5) C115(0.5) H115(0.5) C116(0.5) H116(0.5)
 C117(0.5) H117(0.5) C118(0.5) C119(0.5) C120(0.5) H120(0.5) C121(0.5)
 H121(0.5) C122(0.5) C123(0.5) C124(0.25) C125(0.25) H125(0.25) C126(0.25)
 H126(0.25) C127(0.25) H127(0.25) C128(0.25) H128(0.25) C129(0.25) C130(0.5)
6.a :
 N1(C60,C61,C62,C63,C64), C67(C68,C69,N2,C70,C71)
6.b Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O6(H6), O15(H15), C9(H9), C13(H13), C15(H15a), C16(H16),
 C17(H17a), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
  C37(H37), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64),
 C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75),
  C76(H76), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C85(H85),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C93(H93), C94(H94), C98(H98),
  C99(H99), C100(H100), C101(H101), C105(H105), C106(H106), C107(H107),
 C109(H109), C110(H110), C111(H111), C115(H115), C116(H116), C117(H117),
 C120(H120), C121(H121), C122(H122), C123(H123), C125(H125), C126(H126),
 C127(H127), C128(H128)
6.c Fitted hexagon refined as free rotating group:
 C124(C125,C126,C127,C128,C129)
6.d Naphthalene refined as free rotating group:
 C20(C21,C22,C23,C24,C25,C26,C27,C28,C29), C34(C35,C36,C37,C38,C39,C40,C41,C42,
 C43), C73(C74,C75,C76,C77,C78,C79,C80,C81,C82), C98(C99,C100,C101,C102,C103,
 C104,C105,C106,C107), C108(C109,C110,C111,C112,C113,C114,C115,C116,C117)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Al1 Al 0.57557(12) 0.48174(13) 0.75029(8) 0.0728(8) Uani 1 1 d . . . . .
 Al2 Al 0.50229(13) 0.31827(13) 0.74495(8) 0.0774(8) Uani 1 1 d . . . . .
 Al3 Al 0.57464(19) 0.15520(15) 0.74784(10) 0.1044(10) Uani 1 1 d . . . . .
 Al4 Al 0.7500 0.0850(2) 0.7500 0.138(2) Uani 1 2 d S T P . .
 O1 O 0.6795(3) 0.4850(3) 0.76739(17) 0.0750(14) Uani 1 1 d . . . . .
 H1 H 0.7005 0.4458 0.7882 0.090 Uiso 1 1 calc R . . . .
 O2 O 0.5736(3) 0.3867(3) 0.73119(18) 0.0792(14) Uani 1 1 d . . . . .
 H2 H 0.6154 0.3710 0.7115 0.095 Uiso 1 1 calc R . . . .
 O3 O 0.7052(3) 0.5565(3) 0.67649(18) 0.0829(15) Uani 1 1 d . . . . .
 O4 O 0.6826(4) 0.6296(3) 0.77219(18) 0.0865(16) Uani 1 1 d . . . . .
 O5 O 0.4180(3) 0.3836(5) 0.7211(2) 0.104(2) Uani 1 1 d . . . . .
 O6 O 0.5755(3) 0.2494(3) 0.76448(19) 0.0949(18) Uani 1 1 d . . . . .
 H6 H 0.6197 0.2657 0.7862 0.114 Uiso 1 1 calc R . . . .
 O7 O 0.4964(3) 0.2844(4) 0.6717(2) 0.0969(17) Uani 1 1 d . . . . .
 O8 O 0.5667(4) 0.5807(4) 0.7711(3) 0.1044(19) Uani 1 1 d . . . . .
 O9 O 0.5888(3) 0.5088(3) 0.6759(2) 0.0878(16) Uani 1 1 d . . . . .
 O10 O 0.4659(4) 0.4926(4) 0.7294(2) 0.0983(18) Uani 1 1 d . . . . .
 O11 O 0.5020(4) 0.3513(4) 0.8187(2) 0.1019(18) Uani 1 1 d . . . . .
 O12 O 0.5551(3) 0.4590(4) 0.8242(2) 0.0953(17) Uani 1 1 d . . . . .
 O13 O 0.4607(5) 0.1516(5) 0.7690(3) 0.126(2) Uani 1 1 d . . . . .
 O14 O 0.4185(4) 0.2585(5) 0.7640(3) 0.115(2) Uani 1 1 d . . . . .
 O15 O 0.6747(5) 0.1493(3) 0.7310(2) 0.123(2) Uani 1 1 d . . . . .
 H15 H 0.6902 0.1867 0.7081 0.148 Uiso 1 1 calc DR . . . .
 O16 O 0.6035(5) 0.1253(4) 0.8208(3) 0.125(2) Uani 1 1 d . . . . .
 C1 C 0.6453(5) 0.5306(4) 0.6527(3) 0.0704(19) Uani 1 1 d . . . . .
 C2 C 0.5305(5) 0.4024(7) 0.8451(3) 0.090(3) Uani 1 1 d . . . . .
 C3 C 0.6857(5) 0.5636(6) 0.5596(3) 0.091(3) Uani 1 1 d . . . . .
 C4 C 0.3382(5) 0.4761(6) 0.6853(3) 0.099(3) Uani 1 1 d . . . . .
 C5 C 0.5013(5) 0.3441(6) 0.9354(3) 0.099(3) Uani 1 1 d . . . . .
 C6 C 0.4154(7) 0.4533(7) 0.7145(4) 0.098(3) Uani 1 1 d . . . . .
 C7 C 0.6413(6) 0.5275(5) 0.5934(3) 0.088(2) Uani 1 1 d . . . . .
 C8 C 0.5329(5) 0.4008(7) 0.9068(3) 0.106(3) Uani 1 1 d . . . . .
 O17 O 0.5377(6) 0.1758(4) 0.6725(3) 0.148(3) Uani 1 1 d . . . . .
 O18 O 0.7168(6) 0.0739(4) 0.8235(4) 0.164(4) Uani 1 1 d . . . . .
 C9 C 0.2737(5) 0.4363(6) 0.6888(3) 0.099(3) Uani 1 1 d . . . . .
 H9 H 0.2779 0.3915 0.7070 0.118 Uiso 1 1 calc R . . . .
 C10 C 0.6106(7) 0.6307(6) 0.7816(3) 0.092(3) Uani 1 1 d . . . . .
 O19 O 0.5599(7) 0.0554(5) 0.7296(4) 0.164(4) Uani 1 1 d . . . . .
 C11 C 0.4117(8) 0.1999(8) 0.7774(5) 0.132(5) Uani 1 1 d D . . . .
 C12 C 0.5118(6) 0.2290(7) 0.6485(4) 0.096(3) Uani 1 1 d . . . . .
 C13 C 0.2000(5) 0.4589(8) 0.6666(4) 0.117(4) Uani 1 1 d . . . . .
 H13 H 0.1554 0.4298 0.6691 0.141 Uiso 1 1 calc R . . . .
 C14 C 0.4976(6) 0.2250(6) 0.5880(4) 0.113(3) Uani 1 1 d . U . . .
 C15 C 0.4560(10) 0.2803(7) 0.5636(4) 0.164(6) Uani 1 1 d . U . . .
 H15A H 0.4391 0.3188 0.5848 0.197 Uiso 1 1 calc R . . . .
 C16 C 0.4381(10) 0.2802(8) 0.5069(5) 0.174(6) Uani 1 1 d . U . . .
 H16 H 0.4076 0.3184 0.4914 0.209 Uiso 1 1 calc R . . . .
 C17 C 0.4598(9) 0.2331(8) 0.4760(5) 0.154(5) Uani 1 1 d . U . . .
 H17A H 0.4636 0.2415 0.4384 0.185 Uiso 0.5 1 calc R . . A 2
 H17 H 0.4321 0.2224 0.4423 0.185 Uiso 0.5 1 calc R . . B 1
 O20 O 0.6734(9) 0.0055(5) 0.7283(6) 0.218(7) Uani 1 1 d . . . . .
 C18 C 0.3346(6) 0.5421(6) 0.6551(4) 0.103(3) Uani 1 1 d . . . . .
 C19 C 0.4587(6) 0.2848(6) 0.9126(4) 0.112(3) Uani 1 1 d . . . . .
 H19 H 0.4510 0.2802 0.8744 0.134 Uiso 1 1 calc R . . . .
 C20 C 0.5757(4) 0.6964(3) 0.8041(2) 0.111(3) Uani 1 1 d . . . . .
 C21 C 0.6324(4) 0.7431(4) 0.8259(3) 0.141(4) Uani 1 1 d G . . . .
 H21 H 0.6856 0.7315 0.8242 0.169 Uiso 1 1 calc R . . . .
 C22 C 0.6114(6) 0.8067(4) 0.8500(3) 0.180(7) Uani 1 1 d G . . . .
 H22 H 0.6502 0.8386 0.8649 0.216 Uiso 1 1 calc R . . . .
 C23 C 0.5336(6) 0.8236(3) 0.8524(3) 0.207(10) Uani 1 1 d G . . . .
 H23 H 0.5192 0.8671 0.8689 0.249 Uiso 1 1 calc R . . . .
 C24 C 0.4768(5) 0.7769(3) 0.8306(2) 0.200(10) Uani 1 1 d G . . . .
 C25 C 0.4979(4) 0.7133(3) 0.8065(2) 0.135(5) Uani 1 1 d G . . . .
 C26 C 0.4411(4) 0.6666(4) 0.7848(3) 0.170(6) Uani 1 1 d G . . . .
 H26 H 0.4555 0.6232 0.7683 0.204 Uiso 1 1 calc R . . . .
 C27 C 0.3633(4) 0.6836(5) 0.7871(4) 0.216(8) Uani 1 1 d G . . . .
 H27 H 0.3245 0.6517 0.7723 0.260 Uiso 1 1 calc R . . . .
 C28 C 0.3423(4) 0.7472(6) 0.8113(4) 0.246(13) Uani 1 1 d G . . . .
 H28 H 0.2891 0.7587 0.8129 0.296 Uiso 1 1 calc R . . . .
 C29 C 0.3990(5) 0.7938(5) 0.8330(3) 0.217(10) Uani 1 1 d G . . . .
 H29 H 0.3846 0.8373 0.8495 0.260 Uiso 1 1 calc R . . . .
 C30 C 0.4001(7) 0.5831(6) 0.6438(4) 0.117(3) Uani 1 1 d . . . . .
 H30 H 0.4504 0.5688 0.6577 0.141 Uiso 1 1 calc R . . . .
 C31 C 0.1953(8) 0.5238(8) 0.6415(5) 0.138(4) Uani 1 1 d . . . . .
 H31 H 0.1458 0.5415 0.6288 0.166 Uiso 1 1 calc R . . . .
 C32 C 0.6564(8) 0.0890(6) 0.8430(5) 0.110(3) Uani 1 1 d . . . . .
 C33 C 0.6782(7) 0.5531(8) 0.5047(4) 0.125(4) Uani 1 1 d . . . . .
 C34 C 0.2235(6) 0.0317(4) 0.8558(4) 0.183(8) Uani 0.75 1 d . . . C 1
 H34 H 0.1775 0.0245 0.8737 0.220 Uiso 0.75 1 calc R . . C 1
 C35 C 0.2683(7) -0.0266(4) 0.8428(5) 0.214(10) Uani 0.75 1 d G U . C 1
 H35 H 0.2530 -0.0738 0.8517 0.257 Uiso 0.75 1 calc R . . C 1
 C36 C 0.3356(7) -0.0160(4) 0.8167(5) 0.244(12) Uani 0.75 1 d G U . C 1
 H36 H 0.3662 -0.0558 0.8078 0.293 Uiso 0.75 1 calc R . . C 1
 C37 C 0.3580(5) 0.0530(4) 0.8036(4) 0.169(7) Uani 0.75 1 d G U . C 1
 H37 H 0.4040 0.0603 0.7858 0.203 Uiso 0.75 1 calc R . . C 1
 C38 C 0.3132(3) 0.1114(4) 0.8167(2) 0.111(4) Uani 0.75 1 d G . . C 1
 C39 C 0.2459(3) 0.1007(4) 0.8428(2) 0.088(3) Uani 0.75 1 d G . . C 1
 C40 C 0.2011(3) 0.1590(5) 0.8559(3) 0.163(6) Uani 1 1 d G . . . .
 H40 H 0.1551 0.1518 0.8737 0.196 Uiso 1 1 calc R . . C .
 C41 C 0.2235(4) 0.2280(4) 0.8428(3) 0.181(7) Uani 1 1 d G . . . .
 H41 H 0.1928 0.2679 0.8518 0.217 Uiso 1 1 calc R . . . .
 C42 C 0.2907(4) 0.2387(4) 0.8167(3) 0.134(4) Uani 1 1 d G . . . .
 H42 H 0.3061 0.2858 0.8078 0.161 Uiso 1 1 calc R . . . .
 C43 C 0.3356(3) 0.1804(4) 0.8037(3) 0.147(5) Uani 1 1 d DG . . . .
 C44 C 0.4807(7) 0.2912(8) 1.0249(4) 0.132(4) Uani 1 1 d . . . . .
 H44 H 0.4880 0.2937 1.0633 0.159 Uiso 1 1 calc R . . . .
 C45 C 0.7400(8) 0.6157(7) 0.5770(4) 0.140(4) Uani 1 1 d . . . . .
 H45 H 0.7470 0.6262 0.6146 0.168 Uiso 1 1 calc R . . . .
 C46 C 0.5717(7) 0.4560(7) 0.9324(4) 0.132(4) Uani 1 1 d . . . . .
 H46 H 0.5925 0.4932 0.9118 0.159 Uiso 1 1 calc R . . . .
 C47 C 0.5107(7) 0.3465(8) 0.9935(4) 0.127(4) Uani 1 1 d . . . . .
 C48 C 0.5899(8) 0.4773(8) 0.5712(4) 0.146(5) Uani 1 1 d . . . . .
 H48 H 0.5573 0.4518 0.5937 0.175 Uiso 1 1 calc R . . . .
 C49 C 0.2583(7) 0.5644(8) 0.6338(5) 0.124(4) Uani 1 1 d . . . . .
 C50 C 0.7190(10) 0.5872(14) 0.4667(6) 0.197(9) Uani 1 1 d . . . . .
 H50 H 0.7099 0.5768 0.4292 0.237 Uiso 1 1 calc R . . . .
 C51 C 0.5527(8) 0.4026(10) 1.0182(5) 0.149(5) Uani 1 1 d . . . . .
 H51 H 0.5619 0.4016 1.0565 0.179 Uiso 1 1 calc R . . . .
 C52 C 0.3904(9) 0.6431(8) 0.6127(5) 0.138(4) Uani 1 1 d . . . . .
 H52 H 0.4346 0.6703 0.6049 0.166 Uiso 1 1 calc R . . . .
 C53 C 0.4413(9) 0.2342(9) 1.0013(5) 0.160(5) Uani 1 1 d . . . . .
 H53 H 0.4231 0.1960 1.0222 0.191 Uiso 1 1 calc R . . . .
 C54 C 0.7702(13) 0.6339(12) 0.4842(5) 0.196(8) Uani 1 1 d . . . . .
 H54 H 0.8002 0.6573 0.4589 0.236 Uiso 1 1 calc R . . . .
 C55 C 0.5815(9) 0.4585(9) 0.9916(5) 0.162(5) Uani 1 1 d . . . . .
 H55 H 0.6068 0.4974 1.0103 0.194 Uiso 1 1 calc R . . . .
 C56 C 0.4293(9) 0.2354(8) 0.9446(5) 0.162(5) Uani 1 1 d . . . . .
 H56 H 0.3982 0.1986 0.9276 0.194 Uiso 1 1 calc R . . . .
 C57 C 0.6337(13) 0.5002(11) 0.4848(5) 0.199(8) Uani 1 1 d . . . . .
 H57 H 0.6356 0.4875 0.4477 0.239 Uiso 1 1 calc R . . . .
 C58 C 0.2554(9) 0.6306(8) 0.6045(6) 0.154(5) Uani 1 1 d . . . . .
 H58 H 0.2058 0.6499 0.5938 0.185 Uiso 1 1 calc R . . . .
 C59 C 0.3158(11) 0.6663(9) 0.5915(6) 0.163(5) Uani 1 1 d . . . . .
 H59 H 0.3102 0.7069 0.5684 0.195 Uiso 1 1 calc R . . . .
 N1 N 0.7501(8) 0.3690(6) 0.6657(5) 0.247(6) Uani 1 1 d . U . . .
 C60 C 0.7262(8) 0.3045(6) 0.6704(5) 0.248(7) Uani 1 1 d G U . . .
 H60 H 0.7095 0.2884 0.7039 0.297 Uiso 1 1 calc DR . . . .
 C61 C 0.7250(9) 0.2618(6) 0.6299(5) 0.244(7) Uani 1 1 d G U . . .
 H61 H 0.7074 0.2139 0.6334 0.293 Uiso 1 1 calc DR . . . .
 C62 C 0.7474(8) 0.2836(7) 0.5846(5) 0.222(6) Uani 1 1 d G U . . .
 C63 C 0.7712(7) 0.3482(8) 0.5799(6) 0.219(6) Uani 1 1 d G U . . .
 H63 H 0.7879 0.3644 0.5463 0.262 Uiso 1 1 calc R . . . .
 C64 C 0.7725(7) 0.3909(7) 0.6205(6) 0.236(7) Uani 1 1 d G U . . .
 H64 H 0.7901 0.4387 0.6170 0.283 Uiso 1 1 calc R . . . .
 C65 C 0.7833(9) 0.6521(9) 0.5425(5) 0.180(6) Uani 1 1 d . . . . .
 H65 H 0.8200 0.6873 0.5551 0.216 Uiso 1 1 calc R . . . .
 C66 C 0.5857(13) 0.4637(12) 0.5152(6) 0.238(11) Uani 1 1 d . . . . .
 H66 H 0.5500 0.4298 0.4992 0.285 Uiso 1 1 calc R . . . .
 Al5 Al 0.7500 0.55364(16) 0.7500 0.0631(9) Uani 1 2 d S T P . .
 C67 C 0.751(2) 0.2310(13) 0.5421(9) 0.313(14) Uani 1 1 d . U . . .
 C68 C 0.8161(16) 0.2411(12) 0.5092(13) 0.352(17) Uani 1 1 d G U . . .
 H68 H 0.8557 0.2746 0.5201 0.422 Uiso 1 1 calc R . . . .
 C69 C 0.8208(16) 0.2001(17) 0.4597(12) 0.45(2) Uani 1 1 d G U . . .
 H69 H 0.8633 0.2067 0.4383 0.536 Uiso 1 1 calc R . . . .
 N2 N 0.760(2) 0.1488(14) 0.4430(9) 0.399(16) Uani 1 1 d G U . . .
 C70 C 0.6953(17) 0.1387(12) 0.4759(14) 0.389(19) Uani 1 1 d G U . . .
 H70 H 0.6558 0.1052 0.4651 0.467 Uiso 1 1 calc R . . . .
 C71 C 0.6906(15) 0.1798(16) 0.5255(12) 0.356(18) Uani 1 1 d G U . . .
 H71 H 0.6481 0.1731 0.5470 0.428 Uiso 1 1 calc R . . . .
 C72 C 0.6035(15) 0.0028(8) 0.7240(6) 0.165(7) Uani 1 1 d . . . . .
 C73 C 0.5439(7) -0.0635(5) 0.7059(5) 0.101(6) Uani 0.5 1 d . U . D 1
 C74 C 0.4636(7) -0.0586(6) 0.7007(6) 0.121(7) Uani 0.5 1 d G U . D 1
 H74 H 0.4391 -0.0142 0.7071 0.145 Uiso 0.5 1 calc R . . D 1
 C75 C 0.4192(5) -0.1186(8) 0.6861(7) 0.28(2) Uani 0.5 1 d G U . D 1
 H75 H 0.3643 -0.1152 0.6826 0.341 Uiso 0.5 1 calc R . . D 1
 C76 C 0.4552(5) -0.1835(7) 0.6767(6) 0.175(12) Uani 0.5 1 d G U . D 1
 H76 H 0.4248 -0.2245 0.6668 0.211 Uiso 0.5 1 calc R . . D 1
 C77 C 0.5355(5) -0.1884(5) 0.6819(4) 0.086(5) Uani 0.5 1 d G U . D 1
 C78 C 0.5798(5) -0.1284(4) 0.6965(3) 0.089(5) Uani 0.5 1 d G U . D 1
 C79 C 0.6601(5) -0.1333(6) 0.7016(5) 0.080(6) Uani 0.5 1 d G U . D 1
 H79 H 0.6905 -0.0923 0.7116 0.096 Uiso 0.5 1 calc R . . D 1
 C80 C 0.6961(5) -0.1982(6) 0.6922(5) 0.155(9) Uani 0.5 1 d G U . D 1
 H80 H 0.7510 -0.2016 0.6958 0.186 Uiso 0.5 1 calc R . . D 1
 C81 C 0.6517(7) -0.2582(5) 0.6777(5) 0.117(6) Uani 0.5 1 d G U . D 1
 H81 H 0.6763 -0.3026 0.6712 0.141 Uiso 0.5 1 calc R . . D 1
 C82 C 0.5714(7) -0.2533(4) 0.6725(5) 0.100(5) Uani 0.5 1 d G U . D 1
 H82 H 0.5411 -0.2943 0.6625 0.120 Uiso 0.5 1 calc R . . D 1
 C83 C 0.7067(19) -0.086(2) 0.9898(14) 0.113(11) Uani 0.5 1 d . U . E 1
 H83 H 0.6899 -0.1080 1.0214 0.135 Uiso 0.5 1 calc R . . E 1
 C84 C 0.6616(18) -0.0418(17) 0.9645(12) 0.137(9) Uani 0.5 1 d . U . E 1
 C85 C 0.532(3) 0.025(2) 0.9547(16) 0.214(14) Uani 0.5 1 d . U . E 1
 H85 H 0.4810 0.0291 0.9651 0.257 Uiso 0.5 1 calc R . . E 1
 C86 C 0.5661(17) 0.0629(15) 0.9069(11) 0.135(8) Uani 0.5 1 d . U . E 1
 H86 H 0.5368 0.1002 0.8890 0.162 Uiso 0.5 1 calc R . . E 1
 C87 C 0.5947(19) -0.0201(17) 0.9818(14) 0.160(10) Uani 0.5 1 d . U . E 1
 H87 H 0.5853 -0.0359 1.0171 0.192 Uiso 0.5 1 calc R . . E 1
 C88 C 0.7786(16) -0.1028(18) 0.9740(14) 0.122(10) Uani 0.5 1 d . U . E 1
 H88 H 0.8125 -0.1347 0.9942 0.146 Uiso 0.5 1 calc R . . E 1
 C89 C 0.7984(16) -0.0709(14) 0.9271(10) 0.121(8) Uani 0.5 1 d . U . E 1
 H89 H 0.8463 -0.0842 0.9136 0.146 Uiso 0.5 1 calc R . . E 1
 C90 C 0.7565(14) -0.0242(13) 0.8999(10) 0.092(7) Uani 0.5 1 d . U . E 1
 H90 H 0.7761 -0.0039 0.8686 0.110 Uiso 0.5 1 calc R . . E 1
 C91 C 0.6876(16) -0.0032(18) 0.9133(12) 0.091(8) Uani 0.5 1 d . U . E 1
 C92 C 0.4936(18) 0.0234(15) 0.5559(13) 0.155(6) Uani 0.5 1 d . U . F 2
 C93 C 0.5038(14) 0.0868(13) 0.5895(10) 0.135(6) Uani 0.5 1 d . U . F 2
 H93 H 0.5151 0.0833 0.6276 0.163 Uiso 0.5 1 calc R . . F 2
 C94 C 0.4913(16) 0.0913(14) 0.4745(11) 0.148(6) Uani 0.5 1 d . U . F 2
 H94 H 0.5012 0.0906 0.4373 0.177 Uiso 1 1 calc R . . F 2
 C95 C 0.4855(19) 0.0273(14) 0.5051(14) 0.159(7) Uani 0.5 1 d . U . F 2
 C96 C 0.4962(12) 0.1551(13) 0.5629(8) 0.101(4) Uani 0.5 1 d . U . F 2
 C97 C 0.4811(15) 0.1574(15) 0.5034(9) 0.120(5) Uani 0.5 1 d . U . F 2
 C98 C 0.4571(8) -0.0432(6) 0.7243(6) 0.138(6) Uani 0.5 1 d . U . D 2
 H98 H 0.4729 0.0042 0.7340 0.166 Uiso 0.5 1 calc R . . D 2
 C99 C 0.3792(7) -0.0616(8) 0.7221(6) 0.167(7) Uani 0.5 1 d G U . D 2
 H99 H 0.3417 -0.0269 0.7303 0.200 Uiso 0.5 1 calc R . . D 2
 C100 C 0.3561(6) -0.1309(9) 0.7079(6) 0.159(7) Uani 0.5 1 d G U . D 2
 H100 H 0.3029 -0.1435 0.7064 0.191 Uiso 0.5 1 calc R . . D 2
 C101 C 0.4109(6) -0.1817(7) 0.6959(6) 0.130(5) Uani 0.5 1 d G U . D 2
 H101 H 0.3951 -0.2290 0.6862 0.156 Uiso 0.5 1 calc R . . D 2
 C102 C 0.4888(6) -0.1632(5) 0.6981(4) 0.121(5) Uani 0.5 1 d G U . D 2
 C103 C 0.5119(6) -0.0939(5) 0.7123(4) 0.114(5) Uani 0.5 1 d G U . D 2
 C104 C 0.5898(7) -0.0755(6) 0.7145(6) 0.102(5) Uani 0.5 1 d G U . D 2
 C105 C 0.6447(6) -0.1262(8) 0.7025(6) 0.168(17) Uani 0.5 1 d G . . D 2
 H105 H 0.6979 -0.1136 0.7040 0.202 Uiso 0.5 1 calc R . . D 2
 C106 C 0.6216(7) -0.1955(8) 0.6883(6) 0.135(6) Uani 0.5 1 d G U . D 2
 H106 H 0.6590 -0.2302 0.6800 0.162 Uiso 0.5 1 calc R . . D 2
 C107 C 0.5437(7) -0.2140(6) 0.6861(6) 0.117(6) Uani 0.5 1 d G U . D 2
 H107 H 0.5279 -0.2613 0.6763 0.140 Uiso 0.5 1 calc R . . D 2
 C108 C 0.7224(9) -0.0363(8) 0.9050(5) 0.106(9) Uani 0.5 1 d . . . G 2
 C109 C 0.7529(10) -0.0970(7) 0.9313(7) 0.130(9) Uani 0.5 1 d G . . G 2
 H109 H 0.7815 -0.1307 0.9122 0.155 Uiso 0.5 1 calc R . . G 2
 C110 C 0.7414(10) -0.1083(7) 0.9856(7) 0.119(12) Uani 0.5 1 d G . . G 2
 H110 H 0.7623 -0.1498 1.0037 0.143 Uiso 0.5 1 calc R . . G 2
 C111 C 0.6995(10) -0.0590(8) 1.0136(5) 0.20(2) Uani 0.5 1 d G . . G 2
 H111 H 0.6917 -0.0668 1.0507 0.235 Uiso 0.5 1 calc R . . G 2
 C112 C 0.6690(7) 0.0016(7) 0.9873(4) 0.130(10) Uani 0.5 1 d G . . G 2
 C113 C 0.6804(7) 0.0130(7) 0.9329(4) 0.104(10) Uani 0.5 1 d G . . G 2
 C114 C 0.6499(9) 0.0736(8) 0.9066(5) 0.099(9) Uani 0.5 1 d G U . G 2
 C115 C 0.6080(10) 0.1230(8) 0.9346(6) 0.162(12) Uani 0.5 1 d G . . G 2
 H115 H 0.5871 0.1644 0.9165 0.194 Uiso 0.5 1 calc R . . G 2
 C116 C 0.5966(10) 0.1116(9) 0.9889(6) 0.208(15) Uani 0.5 1 d G . . G 2
 H116 H 0.5679 0.1453 1.0080 0.249 Uiso 0.5 1 calc R . . G 2
 C117 C 0.6271(10) 0.0510(10) 1.0152(5) 0.22(2) Uani 0.5 1 d G . . G 2
 H117 H 0.6193 0.0432 1.0524 0.259 Uiso 0.5 1 calc R . . G 2
 C118 C 0.5468(15) 0.1937(12) 0.5504(7) 0.111(6) Uani 0.5 1 d . . . F 1
 C119 C 0.5234(15) 0.1989(13) 0.4926(8) 0.111(6) Uani 0.5 1 d . . . F 1
 C120 C 0.5719(18) 0.1635(17) 0.4578(13) 0.160(9) Uani 0.5 1 d . U . . .
 H120 H 0.5716 0.1768 0.4207 0.192 Uiso 0.5 1 calc R . . F .
 C121 C 0.6111(16) 0.1486(15) 0.5697(11) 0.147(8) Uani 0.5 1 d . U . . .
 H121 H 0.6285 0.1502 0.6071 0.177 Uiso 0.5 1 calc R . . F 1
 C122 C 0.650(2) 0.101(2) 0.5339(14) 0.194(13) Uani 0.5 1 d . U . F .
 H122 H 0.6903 0.0677 0.5449 0.233 Uiso 1 1 calc R . . . .
 C123 C 0.617(3) 0.112(2) 0.4774(18) 0.225(16) Uani 0.5 1 d . U . F .
 H123 H 0.6306 0.0775 0.4519 0.271 Uiso 1 1 calc R . . . .
 C124 C 0.2947(11) 0.0721(12) 0.8567(9) 0.077(8) Uani 0.25 1 d . U . C 2
 C125 C 0.2963(13) 0.0106(12) 0.8885(9) 0.089(9) Uani 0.25 1 d G U . C 2
 H125 H 0.2498 -0.0073 0.9014 0.107 Uiso 0.25 1 calc R . . C 2
 C126 C 0.3659(16) -0.0249(12) 0.9012(11) 0.150(17) Uani 0.25 1 d G U . C 2
 H126 H 0.3670 -0.0669 0.9229 0.180 Uiso 0.25 1 calc R . . C 2
 C127 C 0.4339(13) 0.0012(14) 0.8822(11) 0.157(18) Uani 0.25 1 d G U . C 2
 H127 H 0.4815 -0.0230 0.8909 0.189 Uiso 0.25 1 calc R . . C 2
 C128 C 0.4323(12) 0.0628(13) 0.8505(10) 0.108(14) Uani 0.25 1 d G . . C 2
 H128 H 0.4788 0.0806 0.8375 0.129 Uiso 0.25 1 calc R . . C 2
 C129 C 0.3627(14) 0.0982(10) 0.8378(8) 0.085(9) Uani 0.25 1 d G U . C 2
 C130 C 0.6344(17) 0.0462(14) 0.8896(10) 0.111(8) Uani 0.5 1 d . . . E 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Al1 O1 1.819(5) . ?
 Al1 O2 1.835(6) . ?
 Al1 O8 1.926(8) . ?
 Al1 O9 1.939(6) . ?
 Al1 O10 1.940(7) . ?
 Al1 O12 1.937(6) . ?
 Al2 O2 1.828(5) . ?
 Al2 O5 1.958(8) . ?
 Al2 O6 1.843(7) . ?
 Al2 O7 1.913(6) . ?
 Al2 O11 1.928(6) . ?
 Al2 O14 1.918(7) . ?
 Al3 O6 1.806(6) . ?
 Al3 O13 2.083(10) . ?
 Al3 O15 1.817(8) . ?
 Al3 O16 1.918(8) . ?
 Al3 O17 1.961(7) . ?
 Al3 O19 1.929(10) . ?
 Al4 O15 1.808(8) 2_656 ?
 Al4 O15 1.808(8) . ?
 Al4 O18 1.961(9) . ?
 Al4 O18 1.961(9) 2_656 ?
 Al4 O20 2.035(14) 2_656 ?
 Al4 O20 2.035(14) . ?
 O1 Al5 1.843(5) . ?
 O3 C1 1.250(9) . ?
 O3 Al5 1.922(5) . ?
 O4 C10 1.288(12) . ?
 O4 Al5 1.942(6) . ?
 O5 C6 1.310(12) . ?
 O7 C12 1.223(11) . ?
 O8 C10 1.219(11) . ?
 O9 C1 1.241(9) . ?
 O10 C6 1.179(12) . ?
 O11 C2 1.236(11) . ?
 O12 C2 1.264(11) . ?
 O13 C11 1.267(14) . ?
 O14 C11 1.151(12) . ?
 O16 C32 1.234(12) . ?
 C1 C7 1.464(10) . ?
 C2 C8 1.523(12) . ?
 C3 C7 1.359(12) . ?
 C3 C33 1.367(13) . ?
 C3 C45 1.397(15) . ?
 C4 C6 1.530(14) . ?
 C4 C9 1.352(12) . ?
 C4 C18 1.438(14) . ?
 C5 C8 1.407(14) . ?
 C5 C19 1.421(14) . ?
 C5 C47 1.435(13) . ?
 C7 C48 1.378(14) . ?
 C8 C46 1.361(14) . ?
 O17 C12 1.226(11) . ?
 O18 C32 1.220(12) . ?
 C9 C13 1.414(13) . ?
 C10 C20 1.494(10) . ?
 O19 C72 1.25(2) . ?
 C11 C43 1.558(13) . ?
 C12 C14 1.498(13) . ?
 C13 C31 1.361(16) . ?
 C14 C15 1.374(15) . ?
 C14 C96 1.44(2) . ?
 C14 C118 1.43(2) . ?
 C15 C16 1.413(15) . ?
 C16 C17 1.243(16) . ?
 C17 C97 1.60(3) . ?
 C17 C119 1.31(3) . ?
 O20 C72 1.21(2) . ?
 C18 C30 1.414(14) . ?
 C18 C49 1.445(14) . ?
 C19 C56 1.341(15) . ?
 C20 C21 1.3900 . ?
 C20 C25 1.3900 . ?
 C21 C22 1.3900 . ?
 C22 C23 1.3900 . ?
 C23 C24 1.3900 . ?
 C24 C25 1.3900 . ?
 C24 C29 1.3900 . ?
 C25 C26 1.3900 . ?
 C26 C27 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 C29 1.3900 . ?
 C30 C52 1.363(15) . ?
 C31 C49 1.353(16) . ?
 C32 C114 1.612(14) . ?
 C32 C130 1.48(2) . ?
 C33 C50 1.375(19) . ?
 C33 C57 1.326(18) . ?
 C34 C35 1.3900 . ?
 C34 C39 1.3900 . ?
 C35 C36 1.3900 . ?
 C36 C37 1.3900 . ?
 C37 C38 1.3900 . ?
 C38 C39 1.3900 . ?
 C38 C43 1.3900 . ?
 C39 C40 1.3900 . ?
 C40 C41 1.3900 . ?
 C41 C42 1.3900 . ?
 C42 C43 1.3900 . ?
 C43 C129 1.795(19) . ?
 C44 C47 1.414(17) . ?
 C44 C53 1.370(17) . ?
 C45 C65 1.362(16) . ?
 C46 C55 1.461(16) . ?
 C47 C51 1.389(17) . ?
 C48 C66 1.405(17) . ?
 C49 C58 1.432(17) . ?
 C50 C54 1.29(2) . ?
 C51 C55 1.348(17) . ?
 C52 C59 1.423(19) . ?
 C53 C56 1.402(16) . ?
 C54 C65 1.48(2) . ?
 C57 C66 1.35(2) . ?
 C58 C59 1.301(18) . ?
 N1 C60 1.280(7) . ?
 N1 C64 1.281(7) . ?
 C60 C61 1.280(7) . ?
 C61 C62 1.281(7) . ?
 C62 C63 1.281(7) . ?
 C62 C67 1.44(2) . ?
 C63 C64 1.280(7) . ?
 Al5 O1 1.843(5) 2_656 ?
 Al5 O3 1.922(5) 2_656 ?
 Al5 O4 1.942(6) 2_656 ?
 C67 C68 1.454(12) . ?
 C67 C71 1.453(12) . ?
 C68 C69 1.452(12) . ?
 C69 N2 1.454(12) . ?
 N2 C70 1.454(12) . ?
 C70 C71 1.453(12) . ?
 C72 C73 1.65(2) . ?
 C72 C104 1.495(18) . ?
 C73 C74 1.3900 . ?
 C73 C78 1.3900 . ?
 C74 C75 1.3900 . ?
 C75 C76 1.3900 . ?
 C76 C77 1.3900 . ?
 C77 C78 1.3900 . ?
 C77 C82 1.3900 . ?
 C78 C79 1.3900 . ?
 C79 C80 1.3900 . ?
 C80 C81 1.3900 . ?
 C81 C82 1.3900 . ?
 C83 C84 1.26(4) . ?
 C83 C88 1.37(4) . ?
 C84 C87 1.33(4) . ?
 C84 C91 1.55(4) . ?
 C85 C86 1.53(4) . ?
 C85 C87 1.48(4) . ?
 C86 C130 1.33(3) . ?
 C88 C89 1.37(4) . ?
 C89 C90 1.29(3) . ?
 C90 C91 1.32(4) . ?
 C91 C130 1.40(3) . ?
 C92 C93 1.45(3) . ?
 C92 C95 1.84(5) 3_656 ?
 C92 C95 1.26(4) . ?
 C93 C96 1.44(3) . ?
 C94 C95 1.42(4) . ?
 C94 C97 1.44(3) . ?
 C95 C92 1.84(5) 3_656 ?
 C95 C95 1.17(5) 3_656 ?
 C96 C97 1.48(3) . ?
 C98 C99 1.3900 . ?
 C98 C103 1.3900 . ?
 C99 C100 1.3900 . ?
 C100 C101 1.3900 . ?
 C101 C102 1.3900 . ?
 C102 C103 1.3900 . ?
 C102 C107 1.3900 . ?
 C103 C104 1.3900 . ?
 C104 C105 1.3900 . ?
 C105 C106 1.3900 . ?
 C106 C107 1.3900 . ?
 C108 C109 1.3900 . ?
 C108 C113 1.3900 . ?
 C109 C110 1.3900 . ?
 C110 C111 1.3900 . ?
 C111 C112 1.3900 . ?
 C112 C113 1.3900 . ?
 C112 C117 1.3900 . ?
 C113 C114 1.3900 . ?
 C114 C115 1.3900 . ?
 C115 C116 1.3900 . ?
 C116 C117 1.3900 . ?
 C118 C119 1.46(3) . ?
 C118 C121 1.45(3) . ?
 C119 C120 1.41(3) . ?
 C120 C123 1.30(4) . ?
 C121 C122 1.46(4) . ?
 C122 C123 1.49(5) . ?
 C124 C125 1.3900 . ?
 C124 C129 1.3900 . ?
 C125 C126 1.3900 . ?
 C126 C127 1.3900 . ?
 C127 C128 1.3900 . ?
 C128 C129 1.3900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Al1 O2 95.2(2) . . ?
 O1 Al1 O8 90.2(3) . . ?
 O1 Al1 O9 91.4(2) . . ?
 O1 Al1 O10 171.8(3) . . ?
 O1 Al1 O12 92.2(2) . . ?
 O2 Al1 O8 174.3(3) . . ?
 O2 Al1 O9 90.5(2) . . ?
 O2 Al1 O10 92.0(3) . . ?
 O2 Al1 O12 91.7(3) . . ?
 O8 Al1 O9 91.2(3) . . ?
 O8 Al1 O10 82.8(3) . . ?
 O8 Al1 O12 86.2(3) . . ?
 O9 Al1 O10 84.6(2) . . ?
 O12 Al1 O9 175.6(3) . . ?
 O12 Al1 O10 91.6(3) . . ?
 O2 Al2 O5 90.5(3) . . ?
 O2 Al2 O6 94.3(2) . . ?
 O2 Al2 O7 92.4(2) . . ?
 O2 Al2 O11 90.2(3) . . ?
 O2 Al2 O14 171.0(3) . . ?
 O6 Al2 O5 174.3(3) . . ?
 O6 Al2 O7 90.2(3) . . ?
 O6 Al2 O11 91.6(3) . . ?
 O6 Al2 O14 92.8(3) . . ?
 O7 Al2 O5 86.4(3) . . ?
 O7 Al2 O11 176.7(3) . . ?
 O7 Al2 O14 93.2(3) . . ?
 O11 Al2 O5 91.6(3) . . ?
 O14 Al2 O5 82.8(4) . . ?
 O14 Al2 O11 84.0(3) . . ?
 O6 Al3 O13 88.0(3) . . ?
 O6 Al3 O15 96.9(3) . . ?
 O6 Al3 O16 94.1(3) . . ?
 O6 Al3 O17 91.3(3) . . ?
 O6 Al3 O19 172.9(5) . . ?
 O15 Al3 O13 174.5(4) . . ?
 O15 Al3 O16 90.9(3) . . ?
 O15 Al3 O17 92.3(4) . . ?
 O15 Al3 O19 90.0(5) . . ?
 O16 Al3 O13 86.3(3) . . ?
 O16 Al3 O17 173.4(3) . . ?
 O16 Al3 O19 87.7(4) . . ?
 O17 Al3 O13 90.0(4) . . ?
 O19 Al3 O13 85.2(5) . . ?
 O19 Al3 O17 86.5(3) . . ?
 O15 Al4 O15 96.8(4) 2_656 . ?
 O15 Al4 O18 95.0(4) 2_656 . ?
 O15 Al4 O18 93.1(3) . . ?
 O15 Al4 O18 95.0(4) . 2_656 ?
 O15 Al4 O18 93.1(3) 2_656 2_656 ?
 O15 Al4 O20 174.5(4) 2_656 . ?
 O15 Al4 O20 174.5(5) . 2_656 ?
 O15 Al4 O20 88.4(5) . . ?
 O15 Al4 O20 88.4(5) 2_656 2_656 ?
 O18 Al4 O18 167.8(5) 2_656 . ?
 O18 Al4 O20 86.3(5) 2_656 2_656 ?
 O18 Al4 O20 84.9(4) . 2_656 ?
 O18 Al4 O20 84.9(4) 2_656 . ?
 O18 Al4 O20 86.3(5) . . ?
 O20 Al4 O20 86.4(9) 2_656 . ?
 Al1 O1 Al5 129.1(3) . . ?
 Al2 O2 Al1 128.8(3) . . ?
 C1 O3 Al5 133.9(5) . . ?
 C10 O4 Al5 132.5(6) . . ?
 C6 O5 Al2 132.3(6) . . ?
 Al3 O6 Al2 128.7(3) . . ?
 C12 O7 Al2 136.7(6) . . ?
 C10 O8 Al1 136.8(6) . . ?
 C1 O9 Al1 132.9(5) . . ?
 C6 O10 Al1 134.9(7) . . ?
 C2 O11 Al2 135.8(6) . . ?
 C2 O12 Al1 131.5(6) . . ?
 C11 O13 Al3 132.7(7) . . ?
 C11 O14 Al2 136.0(9) . . ?
 Al4 O15 Al3 131.5(3) . . ?
 C32 O16 Al3 135.1(8) . . ?
 O3 C1 C7 117.3(8) . . ?
 O9 C1 O3 124.4(7) . . ?
 O9 C1 C7 118.3(8) . . ?
 O11 C2 O12 124.1(7) . . ?
 O11 C2 C8 119.4(10) . . ?
 O12 C2 C8 116.3(10) . . ?
 C7 C3 C33 121.8(10) . . ?
 C7 C3 C45 123.7(8) . . ?
 C33 C3 C45 114.5(10) . . ?
 C9 C4 C6 120.9(10) . . ?
 C9 C4 C18 120.1(9) . . ?
 C18 C4 C6 119.0(10) . . ?
 C8 C5 C19 126.5(8) . . ?
 C8 C5 C47 117.6(11) . . ?
 C19 C5 C47 115.9(10) . . ?
 O5 C6 C4 110.8(11) . . ?
 O10 C6 O5 124.2(10) . . ?
 O10 C6 C4 125.0(11) . . ?
 C3 C7 C1 127.9(9) . . ?
 C3 C7 C48 118.1(8) . . ?
 C48 C7 C1 113.8(9) . . ?
 C5 C8 C2 122.6(10) . . ?
 C46 C8 C2 115.2(10) . . ?
 C46 C8 C5 122.1(9) . . ?
 C12 O17 Al3 134.4(7) . . ?
 C32 O18 Al4 131.7(8) . . ?
 C4 C9 C13 122.5(11) . . ?
 O4 C10 C20 120.4(10) . . ?
 O8 C10 O4 123.1(8) . . ?
 O8 C10 C20 116.4(10) . . ?
 C72 O19 Al3 135.4(12) . . ?
 O13 C11 C43 120.0(11) . . ?
 O14 C11 O13 123.0(12) . . ?
 O14 C11 C43 116.8(12) . . ?
 O7 C12 O17 122.8(9) . . ?
 O7 C12 C14 119.2(10) . . ?
 O17 C12 C14 117.9(11) . . ?
 C31 C13 C9 117.5(11) . . ?
 C15 C14 C12 116.2(10) . . ?
 C15 C14 C96 119.9(11) . . ?
 C15 C14 C118 109.8(11) . . ?
 C96 C14 C12 118.1(12) . . ?
 C118 C14 C12 127.5(12) . . ?
 C14 C15 C16 120.2(12) . . ?
 C17 C16 C15 123.9(14) . . ?
 C16 C17 C97 115.8(13) . . ?
 C16 C17 C119 116.0(14) . . ?
 C72 O20 Al4 133.1(11) . . ?
 C4 C18 C49 115.9(10) . . ?
 C30 C18 C4 124.2(10) . . ?
 C30 C18 C49 119.8(11) . . ?
 C56 C19 C5 120.7(10) . . ?
 C21 C20 C10 111.4(6) . . ?
 C21 C20 C25 120.0 . . ?
 C25 C20 C10 128.6(6) . . ?
 C22 C21 C20 120.0 . . ?
 C21 C22 C23 120.0 . . ?
 C24 C23 C22 120.0 . . ?
 C23 C24 C25 120.0 . . ?
 C23 C24 C29 120.0 . . ?
 C25 C24 C29 120.0 . . ?
 C24 C25 C20 120.0 . . ?
 C24 C25 C26 120.0 . . ?
 C26 C25 C20 120.0 . . ?
 C25 C26 C27 120.0 . . ?
 C28 C27 C26 120.0 . . ?
 C27 C28 C29 120.0 . . ?
 C28 C29 C24 120.0 . . ?
 C52 C30 C18 119.4(12) . . ?
 C49 C31 C13 122.8(12) . . ?
 O16 C32 C114 115.3(11) . . ?
 O16 C32 C130 114.7(14) . . ?
 O18 C32 O16 125.5(10) . . ?
 O18 C32 C114 118.2(12) . . ?
 O18 C32 C130 117.7(14) . . ?
 C3 C33 C50 126.8(14) . . ?
 C57 C33 C3 119.0(12) . . ?
 C57 C33 C50 113.9(14) . . ?
 C35 C34 C39 120.0 . . ?
 C34 C35 C36 120.0 . . ?
 C37 C36 C35 120.0 . . ?
 C36 C37 C38 120.0 . . ?
 C37 C38 C43 120.0 . . ?
 C39 C38 C37 120.0 . . ?
 C39 C38 C43 120.0 . . ?
 C38 C39 C34 120.0 . . ?
 C38 C39 C40 120.0 . . ?
 C40 C39 C34 120.0 . . ?
 C39 C40 C41 120.0 . . ?
 C42 C41 C40 120.0 . . ?
 C41 C42 C43 120.0 . . ?
 C11 C43 C129 101.4(9) . . ?
 C38 C43 C11 125.1(7) . . ?
 C42 C43 C11 114.8(7) . . ?
 C42 C43 C38 120.0 . . ?
 C42 C43 C129 133.6(7) . . ?
 C53 C44 C47 121.7(10) . . ?
 C65 C45 C3 123.0(11) . . ?
 C8 C46 C55 120.4(12) . . ?
 C44 C47 C5 120.6(12) . . ?
 C51 C47 C5 118.6(12) . . ?
 C51 C47 C44 120.8(11) . . ?
 C7 C48 C66 119.8(12) . . ?
 C31 C49 C18 120.9(12) . . ?
 C31 C49 C58 123.8(12) . . ?
 C58 C49 C18 115.3(12) . . ?
 C54 C50 C33 117.4(15) . . ?
 C55 C51 C47 124.8(12) . . ?
 C30 C52 C59 121.7(13) . . ?
 C44 C53 C56 116.4(13) . . ?
 C50 C54 C65 121.8(14) . . ?
 C51 C55 C46 116.5(13) . . ?
 C19 C56 C53 124.5(14) . . ?
 C33 C57 C66 122.2(12) . . ?
 C59 C58 C49 124.7(14) . . ?
 C58 C59 C52 118.6(15) . . ?
 C60 N1 C64 120.0 . . ?
 N1 C60 C61 120.1 . . ?
 C60 C61 C62 119.9 . . ?
 C61 C62 C63 120.0 . . ?
 C61 C62 C67 117.0(15) . . ?
 C63 C62 C67 122.8(16) . . ?
 C64 C63 C62 120.0 . . ?
 C63 C64 N1 119.9 . . ?
 C45 C65 C54 116.5(15) . . ?
 C57 C66 C48 118.3(14) . . ?
 O1 Al5 O1 92.0(3) . 2_656 ?
 O1 Al5 O3 91.4(2) . 2_656 ?
 O1 Al5 O3 90.8(2) 2_656 2_656 ?
 O1 Al5 O3 90.8(2) . . ?
 O1 Al5 O3 91.4(2) 2_656 . ?
 O1 Al5 O4 175.2(2) . 2_656 ?
 O1 Al5 O4 91.0(2) . . ?
 O1 Al5 O4 175.2(2) 2_656 . ?
 O1 Al5 O4 91.0(2) 2_656 2_656 ?
 O3 Al5 O3 176.8(4) 2_656 . ?
 O3 Al5 O4 92.3(2) . . ?
 O3 Al5 O4 85.4(2) 2_656 . ?
 O3 Al5 O4 85.4(2) . 2_656 ?
 O3 Al5 O4 92.3(2) 2_656 2_656 ?
 O4 Al5 O4 86.3(4) 2_656 . ?
 C62 C67 C68 113(3) . . ?
 C62 C67 C71 126(3) . . ?
 C71 C67 C68 120.0 . . ?
 C69 C68 C67 120.0 . . ?
 C68 C69 N2 120.1 . . ?
 C70 N2 C69 119.9 . . ?
 C71 C70 N2 120.0 . . ?
 C67 C71 C70 120.0 . . ?
 O19 C72 C73 104.3(18) . . ?
 O19 C72 C104 134(2) . . ?
 O20 C72 O19 124.5(16) . . ?
 O20 C72 C73 131.1(17) . . ?
 O20 C72 C104 101.6(18) . . ?
 C74 C73 C72 125.2(10) . . ?
 C74 C73 C78 120.0 . . ?
 C78 C73 C72 114.8(10) . . ?
 C75 C74 C73 120.0 . . ?
 C74 C75 C76 120.0 . . ?
 C77 C76 C75 120.0 . . ?
 C76 C77 C78 120.0 . . ?
 C76 C77 C82 120.0 . . ?
 C78 C77 C82 120.0 . . ?
 C77 C78 C73 120.0 . . ?
 C79 C78 C73 120.0 . . ?
 C79 C78 C77 120.0 . . ?
 C78 C79 C80 120.0 . . ?
 C81 C80 C79 120.0 . . ?
 C82 C81 C80 120.0 . . ?
 C81 C82 C77 120.0 . . ?
 C84 C83 C88 123(4) . . ?
 C83 C84 C87 124(3) . . ?
 C83 C84 C91 120(3) . . ?
 C87 C84 C91 116(3) . . ?
 C87 C85 C86 108(3) . . ?
 C130 C86 C85 123(3) . . ?
 C84 C87 C85 130(3) . . ?
 C89 C88 C83 116(3) . . ?
 C90 C89 C88 125(3) . . ?
 C89 C90 C91 123(3) . . ?
 C90 C91 C84 113(2) . . ?
 C90 C91 C130 132(3) . . ?
 C130 C91 C84 115(2) . . ?
 C93 C92 C95 150(3) . 3_656 ?
 C95 C92 C93 122(3) . . ?
 C95 C92 C95 39(2) . 3_656 ?
 C96 C93 C92 117(2) . . ?
 C95 C94 C97 116(2) . . ?
 C92 C95 C92 141(2) . 3_656 ?
 C92 C95 C94 125(3) . . ?
 C94 C95 C92 88(2) . 3_656 ?
 C95 C95 C92 99(4) 3_656 . ?
 C95 C95 C92 42(3) 3_656 3_656 ?
 C95 C95 C94 125(5) 3_656 . ?
 C14 C96 C97 113.5(19) . . ?
 C93 C96 C14 127.4(18) . . ?
 C93 C96 C97 119(2) . . ?
 C94 C97 C17 125.3(19) . . ?
 C94 C97 C96 117(2) . . ?
 C96 C97 C17 117.8(19) . . ?
 C99 C98 C103 120.0 . . ?
 C98 C99 C100 120.0 . . ?
 C101 C100 C99 120.0 . . ?
 C102 C101 C100 120.0 . . ?
 C101 C102 C103 120.0 . . ?
 C101 C102 C107 120.0 . . ?
 C103 C102 C107 120.0 . . ?
 C102 C103 C98 120.0 . . ?
 C104 C103 C98 120.0 . . ?
 C104 C103 C102 120.0 . . ?
 C103 C104 C72 112.9(12) . . ?
 C105 C104 C72 126.7(12) . . ?
 C105 C104 C103 120.0 . . ?
 C104 C105 C106 120.0 . . ?
 C107 C106 C105 120.0 . . ?
 C106 C107 C102 120.0 . . ?
 C109 C108 C113 120.0 . . ?
 C108 C109 C110 120.0 . . ?
 C109 C110 C111 120.0 . . ?
 C112 C111 C110 120.0 . . ?
 C111 C112 C117 120.0 . . ?
 C113 C112 C111 120.0 . . ?
 C113 C112 C117 120.0 . . ?
 C112 C113 C108 120.0 . . ?
 C112 C113 C114 120.0 . . ?
 C114 C113 C108 120.0 . . ?
 C113 C114 C32 123.4(8) . . ?
 C113 C114 C115 120.0 . . ?
 C115 C114 C32 116.5(8) . . ?
 C116 C115 C114 120.0 . . ?
 C115 C116 C117 120.0 . . ?
 C116 C117 C112 120.0 . . ?
 C14 C118 C119 118.4(18) . . ?
 C14 C118 C121 120.3(16) . . ?
 C121 C118 C119 121(2) . . ?
 C17 C119 C118 120.1(18) . . ?
 C17 C119 C120 124(2) . . ?
 C120 C119 C118 116(2) . . ?
 C123 C120 C119 119(3) . . ?
 C118 C121 C122 123(3) . . ?
 C121 C122 C123 108(3) . . ?
 C120 C123 C122 129(4) . . ?
 C125 C124 C129 120.0 . . ?
 C126 C125 C124 120.0 . . ?
 C125 C126 C127 120.0 . . ?
 C126 C127 C128 120.0 . . ?
 C129 C128 C127 120.0 . . ?
 C124 C129 C43 105.1(13) . . ?
 C128 C129 C43 134.7(13) . . ?
 C128 C129 C124 120.0 . . ?
 C86 C130 C32 115(2) . . ?
 C86 C130 C91 126(2) . . ?
 C91 C130 C32 119(2) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.651
_oxdiff_exptl_absorpt_empirical_full_min  0.659
# start Validation Reply Form
_vrf_THETM01_AlOC-141
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550  
RESPONSE: This is due to the weakness of the high-angle diffraction points, 
which does not affect the accuracy of structure.
;

data_AlOC-142
_audit_creation_date               2023-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C20 H16 Ag N4, C176 H120 Al8 O40'
_chemical_formula_sum              'C196 H136 Ag Al8 N5 O43'
_chemical_formula_weight           3572.80
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al Ag Ti C N O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ag' 'Ag' 0.0960 3.3550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1760 0.1840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     17.0671(3)
_cell_length_b                     43.9438(7)
_cell_length_c                     23.5220(4)
_cell_angle_alpha                  90
_cell_angle_beta                   105.350(2)
_cell_angle_gamma                  90
_cell_volume                       17012.0(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      25089
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        48.4430
_cell_measurement_theta_min        2.4220
_shelx_estimated_absorpt_T_max     0.877
_shelx_estimated_absorpt_T_min     0.553
_exptl_absorpt_coefficient_mu      1.346
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.58178
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.395
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'rect. Prism'
_exptl_crystal_F_000               7368
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0343
_diffrn_reflns_av_unetI/netI       0.0204
_diffrn_reflns_Laue_measured_fraction_full  0.913
_diffrn_reflns_Laue_measured_fraction_max  0.913
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         46
_diffrn_reflns_limit_k_min         -47
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              53194
_diffrn_reflns_point_group_measured_fraction_full  0.913
_diffrn_reflns_point_group_measured_fraction_max  0.913
_diffrn_reflns_theta_full          46.111
_diffrn_reflns_theta_max           46.111
_diffrn_reflns_theta_min           2.434
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.913
_diffrn_measured_fraction_theta_max  0.913
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     33.00 115.08   0.38    2.00    --   49.25-153.00 152.00  216
  2  ω     60.00 120.80   0.38    2.00    --   49.25 153.00-166.00  160
  3  ω   -116.00 -33.92   0.38    2.00    --  -51.12 153.00-166.00  216
  4  ω   -123.00 -60.68   0.38    2.00    --  -51.12-153.00 152.00  164
  5  ω    -98.00 -19.34   0.38    2.00    --  -51.12 121.00  34.00  207
  6  ω    -24.00  63.02   0.38    2.00    --   49.25 -38.00-180.00  229
  7  ω     33.00 121.16   0.38    2.00    --   49.25  57.00-120.00  232
  8  ω    -24.00  63.02   0.38    2.00    --   49.25 -38.00 120.00  229
  9  ω    -67.00  21.16   0.38    2.00    --  -51.12  57.00  30.00  232
 10  ω     26.00 111.12   0.38    2.00    --   49.25  77.00 120.00  224
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0116067000
_diffrn_orient_matrix_UB_12        0.0301286000
_diffrn_orient_matrix_UB_13        -0.0048154000
_diffrn_orient_matrix_UB_21        -0.0315693000
_diffrn_orient_matrix_UB_22        -0.0030071000
_diffrn_orient_matrix_UB_23        -0.0582216000
_diffrn_orient_matrix_UB_31        -0.0741123000
_diffrn_orient_matrix_UB_32        -0.0034430000
_diffrn_orient_matrix_UB_33        0.0084158000
_diffrn_oxdiff_digest_frames
;
01694df5d626c725cbbf90e38668b95b8902109c34d
;
_diffrn_oxdiff_digest_hkl
;
0149ceb7f3ef219917184719abff3ea51c70e4
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8378
_reflns_number_total               10126
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       46.05
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           0.857
_refine_diff_density_min           -1.463
_refine_diff_density_rms           0.078
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.189
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1126
_refine_ls_number_reflns           10126
_refine_ls_number_restraints       87
_refine_ls_R_factor_all            0.1006
_refine_ls_R_factor_gt             0.0898
_refine_ls_restrained_S_all        2.623
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2524
_refine_ls_wR_factor_ref           0.2675
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2, H1 of O1, H4 of O4
 At 1.5 times of:
  H3 of O3
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 Al2-H3
 2.225152 with sigma of 0.02
 Al4-H3
 2.336351 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C96)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C79)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C90) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 O3(H3), O4(H4)
4.b Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C31(H31), C33(H33), C34(H34), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C63(H63),
  C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
  C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
  C96(H96), C97(H97), C98(H98), C99(H99), C100(H100)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ag1 Ag 0.5000 0.37084(2) 0.2500 0.2361(7) Uani 1 2 d S TU P . .
 Al1 Al 0.63434(6) 0.37482(2) 0.12495(5) 0.0513(3) Uani 1 1 d . . . . .
 Al2 Al 0.75720(6) 0.37330(2) 0.25992(5) 0.0528(3) Uani 1 1 d D . . . .
 Al3 Al 0.56322(6) 0.37967(2) 0.43889(5) 0.0522(3) Uani 1 1 d . . . . .
 Al4 Al 0.72553(6) 0.36827(3) 0.39132(5) 0.0564(4) Uani 1 1 d D . . . .
 O1 O 0.62650(16) 0.38458(7) 0.38936(13) 0.0711(8) Uani 1 1 d . . . . .
 H1 H 0.6054 0.3975 0.3577 0.085 Uiso 1 1 calc R . . . .
 O2 O 0.52775(16) 0.36663(7) 0.11647(13) 0.0697(8) Uani 1 1 d . . . . .
 H2 H 0.5175 0.3537 0.1449 0.084 Uiso 1 1 calc R . . . .
 O3 O 0.70409(17) 0.36188(7) 0.31339(13) 0.0742(8) Uani 1 1 d D . . . .
 H3 H 0.6521 0.3599 0.2901 0.111 Uiso 1 1 d DR . . . .
 O4 O 0.66509(17) 0.38331(7) 0.20248(12) 0.0716(8) Uani 1 1 d . . . . .
 H4 H 0.6204 0.3814 0.2193 0.086 Uiso 1 1 d R . . . .
 O5 O 0.75644(18) 0.33215(7) 0.22763(14) 0.0802(9) Uani 1 1 d . . . . .
 O6 O 0.5249(2) 0.42146(8) 0.43426(14) 0.0851(9) Uani 1 1 d . . . . .
 O7 O 0.6678(2) 0.33175(7) 0.13977(14) 0.0836(9) Uani 1 1 d . . . . .
 O8 O 0.76833(19) 0.40954(8) 0.38451(15) 0.0843(9) Uani 1 1 d . . . . .
 O9 O 0.7693(2) 0.41500(8) 0.28996(15) 0.0869(9) Uani 1 1 d . . . . .
 O10 O 0.86229(19) 0.36207(8) 0.31474(16) 0.0850(9) Uani 1 1 d . . . . .
 O11 O 0.39295(19) 0.41786(8) 0.39806(15) 0.0858(10) Uani 1 1 d . . . . .
 O12 O 0.6215(2) 0.36396(9) 0.04036(14) 0.0883(9) Uani 1 1 d . . . . .
 O13 O 0.7435(2) 0.38615(10) 0.11805(16) 0.0954(10) Uani 1 1 d . . . . .
 O14 O 0.6926(3) 0.32686(9) 0.40984(17) 0.0984(11) Uani 1 1 d . . . . .
 O15 O 0.82625(19) 0.38770(8) 0.20855(15) 0.0848(9) Uani 1 1 d . . . . .
 O16 O 0.6565(2) 0.39124(8) 0.50796(13) 0.0825(9) Uani 1 1 d . . . . .
 O17 O 0.7628(2) 0.37556(9) 0.47931(17) 0.0918(10) Uani 1 1 d . . . . .
 O18 O 0.5977(2) 0.33767(9) 0.45622(17) 0.0877(10) Uani 1 1 d . . . . .
 O19 O 0.8378(2) 0.35260(9) 0.40211(16) 0.0975(11) Uani 1 1 d . . . . .
 O20 O 0.4932(2) 0.37361(10) -0.00489(16) 0.1024(13) Uani 1 1 d . . . . .
 C1 C 0.7113(3) 0.31849(10) 0.1841(2) 0.0688(11) Uani 1 1 d . . . . .
 C2 C 0.6398(4) 0.31940(13) 0.4377(3) 0.0910(16) Uani 1 1 d . . . . .
 N1 N 0.5000 0.32236(15) 0.2500 0.130(3) Uani 1 2 d S T P . .
 C3 C 0.5713(3) 0.35113(13) -0.0601(2) 0.0863(14) Uani 1 1 d . . . . .
 C4 C 0.7686(3) 0.42567(12) 0.3413(3) 0.0826(14) Uani 1 1 d . . . . .
 C5 C 0.7874(3) 0.39165(11) 0.5765(2) 0.0845(14) Uani 1 1 d . . . . .
 C6 C 0.7096(3) 0.28462(12) 0.1860(2) 0.0790(13) Uani 1 1 d . . . . .
 C7 C 0.4553(3) 0.43287(12) 0.41726(19) 0.0773(12) Uani 1 1 d . . . . .
 C8 C 0.8109(3) 0.39180(12) 0.1533(2) 0.0798(13) Uani 1 1 d . . . . .
 C9 C 0.7619(3) 0.38563(12) 0.6303(2) 0.0849(14) Uani 1 1 d . . . . .
 C10 C 0.6036(3) 0.32114(13) -0.0630(2) 0.0846(14) Uani 1 1 d . . . . .
 C11 C 0.7307(3) 0.38614(11) 0.5171(2) 0.0802(13) Uani 1 1 d . . . . .
 C12 C 0.8853(3) 0.35361(11) 0.3681(2) 0.0803(13) Uani 1 1 d . . . . .
 C13 C 0.9706(3) 0.34430(12) 0.3916(3) 0.0885(15) Uani 1 1 d . . . . .
 C14 C 0.5000 0.22522(17) 0.2500 0.086(2) Uani 1 2 d S T P . .
 N2 N 0.5000 0.42102(19) 0.2500 0.142(4) Uani 1 2 d S T P . .
 C15 C 0.5613(3) 0.36341(12) -0.0039(2) 0.0796(13) Uani 1 1 d . . . . .
 C16 C 0.5000 0.25926(15) 0.2500 0.0775(17) Uani 1 2 d S T P . .
 C17 C 0.4485(4) 0.46692(13) 0.4205(2) 0.0969(17) Uani 1 1 d . . . . .
 C18 C 0.8718(4) 0.40931(14) 0.0675(3) 0.1028(18) Uani 1 1 d . . . . .
 C19 C 0.8748(3) 0.40586(14) 0.1283(3) 0.0983(17) Uani 1 1 d . . . . .
 C20 C 0.7715(4) 0.26667(12) 0.2262(2) 0.0896(15) Uani 1 1 d . . . . .
 C21 C 0.3794(4) 0.48259(14) 0.4274(3) 0.0984(17) Uani 1 1 d . . . . .
 C22 C 1.0122(3) 0.34117(12) 0.4523(3) 0.0914(16) Uani 1 1 d . . . . .
 C23 C 0.6880(4) 0.37363(12) 0.6323(3) 0.0970(17) Uani 1 1 d . . . . .
 H23 H 0.6489 0.3693 0.5974 0.116 Uiso 1 1 calc R . . . .
 C24 C 0.7693(4) 0.45982(14) 0.3474(3) 0.1055(18) Uani 1 1 d . . . . .
 C25 C 0.7273(4) 0.26361(18) 0.4068(3) 0.1090(19) Uani 1 1 d . . . . .
 H25 H 0.7441 0.2818 0.3935 0.131 Uiso 1 1 calc R . . . .
 C26 C 0.8603(3) 0.40307(15) 0.5787(3) 0.1080(18) Uani 1 1 d . . . . .
 H26 H 0.8745 0.4066 0.5437 0.130 Uiso 1 1 calc R . . . .
 C27 C 0.4472(4) 0.20858(14) 0.2070(3) 0.1093(19) Uani 1 1 d . . . . .
 H27 H 0.4100 0.2185 0.1766 0.131 Uiso 1 1 calc R . . . .
 C28 C 0.6307(3) 0.30226(15) -0.0127(3) 0.0994(16) Uani 1 1 d . . . . .
 H28 H 0.6325 0.3095 0.0248 0.119 Uiso 1 1 calc R . . . .
 C29 C 0.6438(4) 0.27118(15) 0.1496(3) 0.1080(18) Uani 1 1 d . . . . .
 H29 H 0.6061 0.2832 0.1232 0.130 Uiso 1 1 calc R . . . .
 C30 C 0.5000 0.48338(19) 0.2500 0.102(3) Uani 1 2 d S T P . .
 C31 C 1.0109(3) 0.33648(16) 0.3510(4) 0.112(2) Uani 1 1 d . . . . .
 H31 H 0.9836 0.3383 0.3113 0.134 Uiso 1 1 calc R . . . .
 C32 C 0.6060(4) 0.30962(16) -0.1194(3) 0.1035(18) Uani 1 1 d . . . . .
 C33 C 0.8453(4) 0.27723(15) 0.2613(3) 0.1011(17) Uani 1 1 d . . . . .
 H33 H 0.8576 0.2978 0.2599 0.121 Uiso 1 1 calc R . . . .
 C34 C 0.5479(5) 0.36765(18) -0.1097(3) 0.128(3) Uani 1 1 d . . . . .
 H34 H 0.5251 0.3868 -0.1083 0.154 Uiso 1 1 calc R . . . .
 C35 C 0.6427(5) 0.23210(13) 0.4559(3) 0.120(3) Uani 1 1 d . . . . .
 N3 N 0.5000 0.16107(17) 0.2500 0.150(4) Uani 1 2 d S T P . .
 C36 C 0.8023(7) 0.38500(19) 0.7370(3) 0.134(3) Uani 1 1 d . . . . .
 H36 H 0.8409 0.3885 0.7725 0.161 Uiso 1 1 calc R . . . .
 C37 C 0.8219(4) 0.39152(14) 0.6844(3) 0.107(2) Uani 1 1 d . . . . .
 C38 C 0.5000 0.5166(2) 0.2500 0.114(3) Uani 1 2 d S T P . .
 C39 C 1.1312(5) 0.3224(2) 0.4239(8) 0.182(6) Uani 1 1 d . . . . .
 H39 H 1.1837 0.3145 0.4350 0.218 Uiso 1 1 calc R . . . .
 C40 C 0.6308(6) 0.23942(19) 0.1508(4) 0.128(3) Uani 1 1 d . . . . .
 H40 H 0.5868 0.2302 0.1245 0.154 Uiso 1 1 calc R . . . .
 C41 C 0.5197(5) 0.48327(17) 0.4188(3) 0.124(2) Uani 1 1 d . . . . .
 H41 H 0.5659 0.4730 0.4155 0.149 Uiso 1 1 calc R . . . .
 C42 C 0.7282(8) 0.37358(19) 0.7382(4) 0.140(3) Uani 1 1 d . . . . .
 H42 H 0.7160 0.3697 0.7738 0.168 Uiso 1 1 calc R . . . .
 C43 C 0.4297(4) 0.27532(14) 0.2261(3) 0.1098(19) Uani 1 1 d . . . . .
 H43 H 0.3814 0.2650 0.2099 0.132 Uiso 1 1 calc R . . . .
 C44 C 0.7558(5) 0.23503(15) 0.2278(3) 0.111(2) Uani 1 1 d . . . . .
 C45 C 0.6227(4) 0.28616(16) 0.4505(3) 0.113(2) Uani 1 1 d . . . . .
 C46 C 0.9804(4) 0.35033(15) 0.4981(3) 0.111(2) Uani 1 1 d . . . . .
 H46 H 0.9281 0.3583 0.4894 0.133 Uiso 1 1 calc R . . . .
 C47 C 1.0929(5) 0.33051(17) 0.4669(5) 0.136(3) Uani 1 1 d . . . . .
 C48 C 0.4307(5) 0.30605(15) 0.2261(3) 0.119(2) Uani 1 1 d . . . . .
 H48 H 0.3828 0.3165 0.2093 0.143 Uiso 1 1 calc R . . . .
 C49 C 0.6339(5) 0.27954(19) -0.1211(4) 0.126(2) Uani 1 1 d . . . . .
 H49 H 0.6335 0.2714 -0.1576 0.151 Uiso 1 1 calc R . . . .
 C50 C 0.8016(5) 0.40034(18) 0.0214(3) 0.118(2) Uani 1 1 d . U . . .
 H50 H 0.7556 0.3922 0.0298 0.142 Uiso 1 1 calc R . . . .
 C51 C 0.9160(4) 0.40980(19) 0.6325(5) 0.137(3) Uani 1 1 d . . . . .
 H51 H 0.9664 0.4181 0.6331 0.165 Uiso 1 1 calc R . . . .
 C52 C 0.3095(6) 0.46804(17) 0.4322(3) 0.131(2) Uani 1 1 d . . . . .
 H52 H 0.3063 0.4470 0.4290 0.158 Uiso 1 1 calc R . . . .
 C53 C 0.8970(5) 0.40429(19) 0.6827(4) 0.138(3) Uani 1 1 d . . . . .
 H53 H 0.9346 0.4090 0.7181 0.166 Uiso 1 1 calc R . . . .
 C54 C 0.6848(7) 0.22311(18) 0.1913(4) 0.131(3) Uani 1 1 d . . . . .
 H54 H 0.6739 0.2026 0.1951 0.157 Uiso 1 1 calc R . . . .
 C55 C 0.6629(5) 0.26143(15) 0.4378(3) 0.123(3) Uani 1 1 d . . . . .
 C56 C 0.5651(4) 0.28129(15) 0.4853(4) 0.123(2) Uani 1 1 d . . . . .
 H56 H 0.5424 0.2987 0.4969 0.148 Uiso 1 1 calc R . . . .
 C57 C 0.6718(6) 0.36800(16) 0.6849(3) 0.123(2) Uani 1 1 d . . . . .
 H57 H 0.6213 0.3602 0.6851 0.147 Uiso 1 1 calc R . . . .
 C58 C 1.0930(4) 0.32562(17) 0.3658(5) 0.136(3) Uani 1 1 d . . . . .
 H58 H 1.1191 0.3210 0.3368 0.163 Uiso 1 1 calc R . . . .
 C59 C 0.4506(9) 0.5296(2) 0.4254(4) 0.160(4) Uani 1 1 d . . . . .
 H59 H 0.4507 0.5508 0.4248 0.192 Uiso 1 1 calc R . . . .
 C60 C 0.3788(7) 0.51470(17) 0.4297(3) 0.130(3) Uani 1 1 d . . . . .
 C61 C 0.9372(5) 0.4219(2) 0.0510(4) 0.134(3) Uani 1 1 d . . . . .
 C62 C 0.4491(6) 0.17744(17) 0.2086(4) 0.149(3) Uani 1 1 d . . . . .
 H62 H 0.4123 0.1670 0.1787 0.178 Uiso 1 1 calc R . . . .
 C63 C 0.5190(7) 0.5151(2) 0.4222(4) 0.154(3) Uani 1 1 d . . . . .
 H63 H 0.5655 0.5261 0.4223 0.185 Uiso 1 1 calc R . . . .
 C64 C 0.7812(5) 0.48017(15) 0.3068(4) 0.120(2) Uani 1 1 d . . . . .
 C65 C 0.8146(8) 0.21676(18) 0.2681(4) 0.141(3) Uani 1 1 d . . . . .
 H65 H 0.8031 0.1962 0.2713 0.169 Uiso 1 1 calc R . . . .
 C66 C 0.5832(5) 0.3291(2) -0.1669(3) 0.133(3) Uani 1 1 d . . . . .
 H66 H 0.5867 0.3221 -0.2035 0.159 Uiso 1 1 calc R . . . .
 C67 C 0.5568(6) 0.3569(2) -0.1633(3) 0.147(3) Uani 1 1 d . . . . .
 H67 H 0.5441 0.3694 -0.1964 0.177 Uiso 1 1 calc R . . . .
 C68 C 0.6536(4) 0.27376(16) -0.0205(4) 0.114(2) Uani 1 1 d . . . . .
 H68 H 0.6656 0.2609 0.0120 0.137 Uiso 1 1 calc R . . . .
 C69 C 1.0242(5) 0.34786(19) 0.5554(3) 0.142(3) Uani 1 1 d . . . . .
 H69 H 1.0010 0.3543 0.5849 0.170 Uiso 1 1 calc R . . . .
 C70 C 0.6606(6) 0.26215(18) -0.0740(5) 0.139(3) Uani 1 1 d . . . . .
 H70 H 0.6829 0.2431 -0.0765 0.167 Uiso 1 1 calc R . . . .
 C71 C 0.7570(7) 0.2377(2) 0.4006(4) 0.161(4) Uani 1 1 d . . . . .
 H71 H 0.7973 0.2390 0.3807 0.194 Uiso 1 1 calc R . . . .
 C72 C 0.8856(8) 0.2276(2) 0.3016(4) 0.144(3) Uani 1 1 d . . . . .
 H72 H 0.9233 0.2149 0.3264 0.173 Uiso 1 1 calc R . . . .
 C73 C 0.6860(6) 0.2077(2) 0.4414(4) 0.136(3) Uani 1 1 d . . . . .
 H73 H 0.6713 0.1885 0.4512 0.164 Uiso 1 1 calc R . . . .
 C74 C 0.9002(5) 0.2586(2) 0.2976(4) 0.139(3) Uani 1 1 d . . . . .
 H74 H 0.9486 0.2667 0.3203 0.167 Uiso 1 1 calc R . . . .
 C75 C 0.9457(4) 0.4135(2) 0.1709(4) 0.135(3) Uani 1 1 d . . . . .
 H75 H 0.9505 0.4101 0.2107 0.162 Uiso 1 1 calc R . . . .
 C76 C 0.3180(9) 0.5314(2) 0.4354(5) 0.160(4) Uani 1 1 d . . . . .
 H76 H 0.3214 0.5525 0.4363 0.192 Uiso 1 1 calc R . . . .
 C77 C 1.0082(5) 0.4300(3) 0.0944(6) 0.170(4) Uani 1 1 d . . . . .
 H77 H 1.0531 0.4376 0.0838 0.204 Uiso 1 1 calc R . . . .
 C78 C 0.7502(6) 0.47009(19) 0.3950(4) 0.153(3) Uani 1 1 d . . . . .
 H78 H 0.7442 0.4556 0.4223 0.183 Uiso 1 1 calc R . . . .
 C79 C 0.8058(7) 0.4044(2) -0.0362(4) 0.158(3) Uani 1 1 d . U . . .
 H79 H 0.7627 0.3977 -0.0668 0.190 Uiso 1 1 calc R . . . .
 C80 C 0.5623(6) 0.46688(18) 0.2417(5) 0.158(3) Uani 1 1 d . . . . .
 H80 H 0.6068 0.4764 0.2335 0.190 Uiso 1 1 calc R . . . .
 C81 C 0.8732(8) 0.4183(3) -0.0502(6) 0.180(4) Uani 1 1 d . U . . .
 H81 H 0.8733 0.4216 -0.0892 0.216 Uiso 1 1 calc R . . . .
 C82 C 0.7699(7) 0.5114(2) 0.3171(6) 0.172(4) Uani 1 1 d . . . . .
 C83 C 0.5827(6) 0.2268(2) 0.4851(5) 0.165(4) Uani 1 1 d . . . . .
 H83 H 0.5687 0.2071 0.4934 0.198 Uiso 1 1 calc R . . . .
 C84 C 0.7449(8) 0.2088(2) 0.4154(4) 0.158(4) Uani 1 1 d . . . . .
 H84 H 0.7742 0.1921 0.4083 0.189 Uiso 1 1 calc R . . . .
 C85 C 1.0098(5) 0.4264(3) 0.1521(6) 0.189(5) Uani 1 1 d . . . . .
 H85 H 1.0556 0.4329 0.1806 0.226 Uiso 1 1 calc R . . . .
 C86 C 0.9350(6) 0.4264(2) -0.0072(5) 0.153(3) Uani 1 1 d . U . . .
 H86 H 0.9794 0.4355 -0.0163 0.183 Uiso 1 1 calc R . . . .
 C87 C 0.5407(6) 0.2547(2) 0.5028(5) 0.158(3) Uani 1 1 d . U . . .
 H87 H 0.5017 0.2533 0.5238 0.190 Uiso 1 1 calc R . . . .
 C88 C 0.5591(6) 0.4355(2) 0.2455(6) 0.178(5) Uani 1 1 d . . . . .
 H88 H 0.6055 0.4246 0.2446 0.214 Uiso 1 1 calc R . . . .
 C89 C 0.2453(6) 0.4838(2) 0.4413(5) 0.160(3) Uani 1 1 d . . . . .
 H89 H 0.2004 0.4739 0.4480 0.192 Uiso 1 1 calc R . . . .
 C90 C 0.7479(10) 0.5174(4) 0.3728(9) 0.216(6) Uani 1 1 d . U . . .
 H90 H 0.7410 0.5378 0.3806 0.260 Uiso 1 1 calc R . . . .
 C91 C 0.2508(11) 0.5172(3) 0.4400(5) 0.185(5) Uani 1 1 d . . . . .
 H91 H 0.2061 0.5288 0.4425 0.222 Uiso 1 1 calc R . . . .
 C92 C 0.7979(7) 0.4733(2) 0.2533(5) 0.173(4) Uani 1 1 d . . . . .
 H92 H 0.7999 0.4529 0.2433 0.207 Uiso 1 1 calc R . . . .
 C93 C 0.5578(7) 0.5331(2) 0.2288(5) 0.166(3) Uani 1 1 d . U . . .
 H93 H 0.5978 0.5231 0.2158 0.199 Uiso 1 1 calc R . . . .
 C94 C 0.7379(8) 0.5003(3) 0.4085(6) 0.178(4) Uani 1 1 d . U . . .
 H94 H 0.7234 0.5063 0.4423 0.213 Uiso 1 1 calc R . . . .
 C95 C 0.8114(10) 0.4943(4) 0.2154(7) 0.230(6) Uani 1 1 d . U . . .
 H95 H 0.8303 0.4887 0.1832 0.275 Uiso 1 1 calc R . . . .
 C96 C 0.7825(10) 0.5316(4) 0.2745(8) 0.217(6) Uani 1 1 d . U . . .
 H96 H 0.7811 0.5522 0.2839 0.260 Uiso 1 1 calc R . . . .
 C97 C 0.7953(10) 0.5262(4) 0.2263(8) 0.215(5) Uani 1 1 d . U . . .
 H97 H 0.7947 0.5414 0.1987 0.259 Uiso 1 1 calc R . . . .
 C98 C 1.0996(6) 0.3365(2) 0.5704(5) 0.156(4) Uani 1 1 d . . . . .
 H98 H 1.1277 0.3349 0.6100 0.187 Uiso 1 1 calc R . . . .
 C99 C 1.1351(5) 0.3274(2) 0.5284(6) 0.159(4) Uani 1 1 d . . . . .
 H99 H 1.1871 0.3192 0.5392 0.191 Uiso 1 1 calc R . . . .
 N4 N 0.5000 0.5775(5) 0.2500 0.232(7) Uani 1 2 d S TU P . .
 C100 C 0.5530(10) 0.5658(4) 0.2282(7) 0.229(6) Uani 1 1 d . U . . .
 H100 H 0.5872 0.5777 0.2124 0.275 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ag1 N1 2.130(7) . ?
 Ag1 N2 2.205(8) . ?
 Al1 O2 1.813(3) . ?
 Al1 O4 1.798(3) . ?
 Al1 O7 1.981(3) . ?
 Al1 O11 1.988(3) 2_655 ?
 Al1 O12 2.001(3) . ?
 Al1 O13 1.976(4) . ?
 Al2 O3 1.805(3) . ?
 Al2 O4 1.835(3) . ?
 Al2 O5 1.960(3) . ?
 Al2 O9 1.955(3) . ?
 Al2 O10 1.974(3) . ?
 Al2 O15 2.001(4) . ?
 Al3 O1 1.799(3) . ?
 Al3 O2 1.834(3) 2_655 ?
 Al3 O6 1.943(4) . ?
 Al3 O16 2.016(3) . ?
 Al3 O18 1.947(4) . ?
 Al3 O20 2.050(4) 2_655 ?
 Al4 O1 1.825(3) . ?
 Al4 O3 1.794(3) . ?
 Al4 O8 1.977(4) . ?
 Al4 O14 1.986(5) . ?
 Al4 O17 2.023(4) . ?
 Al4 O19 1.988(4) . ?
 O2 Al3 1.834(3) 2_655 ?
 O5 C1 1.259(5) . ?
 O6 C7 1.254(6) . ?
 O7 C1 1.252(5) . ?
 O8 C4 1.240(6) . ?
 O9 C4 1.299(6) . ?
 O10 C12 1.268(6) . ?
 O11 Al1 1.988(3) 2_655 ?
 O11 C7 1.231(5) . ?
 O12 C15 1.255(6) . ?
 O13 C8 1.253(6) . ?
 O14 C2 1.289(8) . ?
 O15 C8 1.268(6) . ?
 O16 C11 1.247(6) . ?
 O17 C11 1.250(7) . ?
 O18 C2 1.231(8) . ?
 O19 C12 1.281(6) . ?
 O20 Al3 2.050(4) 2_655 ?
 O20 C15 1.240(6) . ?
 C1 C6 1.489(7) . ?
 C2 C45 1.535(9) . ?
 N1 C48 1.370(8) . ?
 N1 C48 1.370(8) 2_655 ?
 C3 C10 1.437(8) . ?
 C3 C15 1.478(7) . ?
 C3 C34 1.342(8) . ?
 C4 C24 1.507(8) . ?
 C5 C9 1.467(8) . ?
 C5 C11 1.494(7) . ?
 C5 C26 1.331(8) . ?
 C6 C20 1.450(8) . ?
 C6 C29 1.354(8) . ?
 C7 C17 1.505(8) . ?
 C8 C19 1.503(8) . ?
 C9 C23 1.379(9) . ?
 C9 C37 1.429(8) . ?
 C10 C28 1.419(8) . ?
 C10 C32 1.432(8) . ?
 C12 C13 1.472(7) . ?
 C13 C22 1.424(9) . ?
 C13 C31 1.363(9) . ?
 C14 C16 1.496(10) . ?
 C14 C27 1.373(7) 2_655 ?
 C14 C27 1.373(7) . ?
 N2 C88 1.220(11) . ?
 N2 C88 1.220(11) 2_655 ?
 C16 C43 1.377(7) . ?
 C16 C43 1.377(7) 2_655 ?
 C17 C21 1.411(9) . ?
 C17 C41 1.421(10) . ?
 C18 C19 1.424(9) . ?
 C18 C50 1.442(10) . ?
 C18 C61 1.392(10) . ?
 C19 C75 1.393(9) . ?
 C20 C33 1.390(9) . ?
 C20 C44 1.418(8) . ?
 C21 C52 1.384(10) . ?
 C21 C60 1.412(10) . ?
 C22 C46 1.387(9) . ?
 C22 C47 1.409(10) . ?
 C23 C57 1.360(10) . ?
 C24 C64 1.364(10) . ?
 C24 C78 1.324(10) . ?
 C25 C55 1.473(11) . ?
 C25 C71 1.272(10) . ?
 C26 C51 1.399(10) . ?
 C27 C62 1.369(9) . ?
 C28 C68 1.339(9) . ?
 C29 C40 1.414(10) . ?
 C30 C38 1.458(12) . ?
 C30 C80 1.343(10) . ?
 C30 C80 1.343(10) 2_655 ?
 C31 C58 1.434(9) . ?
 C32 C49 1.408(10) . ?
 C32 C66 1.378(10) . ?
 C33 C74 1.363(9) . ?
 C34 C67 1.391(10) . ?
 C35 C55 1.428(10) . ?
 C35 C73 1.394(12) . ?
 C35 C83 1.396(12) . ?
 N3 C62 1.331(9) 2_655 ?
 N3 C62 1.331(9) . ?
 C36 C37 1.395(12) . ?
 C36 C42 1.368(14) . ?
 C37 C53 1.410(12) . ?
 C38 C93 1.418(11) . ?
 C38 C93 1.418(11) 2_655 ?
 C39 C47 1.388(16) . ?
 C39 C58 1.357(16) . ?
 C40 C54 1.343(12) . ?
 C41 C63 1.399(11) . ?
 C42 C57 1.386(12) . ?
 C43 C48 1.350(9) . ?
 C44 C54 1.390(12) . ?
 C44 C65 1.430(12) . ?
 C45 C55 1.360(10) . ?
 C45 C56 1.453(10) . ?
 C46 C69 1.362(9) . ?
 C47 C99 1.443(15) . ?
 C49 C70 1.323(11) . ?
 C50 C79 1.385(11) . ?
 C51 C53 1.327(12) . ?
 C52 C89 1.360(11) . ?
 C56 C87 1.341(11) . ?
 C59 C60 1.417(14) . ?
 C59 C63 1.351(15) . ?
 C60 C76 1.307(13) . ?
 C61 C77 1.407(14) . ?
 C61 C86 1.374(12) . ?
 C64 C82 1.415(13) . ?
 C64 C92 1.394(13) . ?
 C65 C72 1.345(13) . ?
 C66 C67 1.315(11) . ?
 C68 C70 1.391(11) . ?
 C69 C98 1.338(13) . ?
 C71 C84 1.345(13) . ?
 C72 C74 1.392(13) . ?
 C73 C84 1.307(13) . ?
 C75 C85 1.403(11) . ?
 C76 C91 1.335(16) . ?
 C77 C85 1.360(15) . ?
 C78 C94 1.395(13) . ?
 C79 C81 1.416(14) . ?
 C80 C88 1.386(13) . ?
 C81 C86 1.303(15) . ?
 C82 C90 1.477(19) . ?
 C82 C96 1.400(18) . ?
 C83 C87 1.532(14) . ?
 C89 C91 1.473(15) . ?
 C90 C94 1.172(18) . ?
 C92 C95 1.345(17) . ?
 C93 C100 1.439(18) . ?
 C95 C97 1.465(19) . ?
 C96 C97 1.232(18) . ?
 C98 C99 1.349(14) . ?
 N4 C100 1.262(19) . ?
 N4 C100 1.262(19) 2_655 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N1 Ag1 N2 180.0 . . ?
 O2 Al1 O7 93.65(15) . . ?
 O2 Al1 O11 90.17(14) . 2_655 ?
 O2 Al1 O12 90.04(15) . . ?
 O2 Al1 O13 168.93(15) . . ?
 O4 Al1 O2 99.65(15) . . ?
 O4 Al1 O7 91.52(14) . . ?
 O4 Al1 O11 93.62(14) . 2_655 ?
 O4 Al1 O12 169.63(15) . . ?
 O4 Al1 O13 90.15(15) . . ?
 O7 Al1 O11 173.01(16) . 2_655 ?
 O7 Al1 O12 84.12(15) . . ?
 O11 Al1 O12 90.02(15) 2_655 . ?
 O13 Al1 O7 91.21(17) . . ?
 O13 Al1 O11 84.05(16) . 2_655 ?
 O13 Al1 O12 80.56(15) . . ?
 O3 Al2 O4 95.12(14) . . ?
 O3 Al2 O5 93.47(16) . . ?
 O3 Al2 O9 91.91(16) . . ?
 O3 Al2 O10 90.71(15) . . ?
 O3 Al2 O15 173.38(14) . . ?
 O4 Al2 O5 91.10(13) . . ?
 O4 Al2 O9 91.70(14) . . ?
 O4 Al2 O10 173.73(16) . . ?
 O4 Al2 O15 90.36(14) . . ?
 O5 Al2 O10 86.23(14) . . ?
 O5 Al2 O15 90.13(16) . . ?
 O9 Al2 O5 173.69(16) . . ?
 O9 Al2 O10 90.41(14) . . ?
 O9 Al2 O15 84.20(16) . . ?
 O10 Al2 O15 83.97(15) . . ?
 O1 Al3 O2 96.78(14) . 2_655 ?
 O1 Al3 O6 95.81(15) . . ?
 O1 Al3 O16 90.58(14) . . ?
 O1 Al3 O18 92.83(16) . . ?
 O1 Al3 O20 171.59(14) . 2_655 ?
 O2 Al3 O6 92.66(14) 2_655 . ?
 O2 Al3 O16 172.12(15) 2_655 . ?
 O2 Al3 O18 90.25(14) 2_655 . ?
 O2 Al3 O20 91.02(15) 2_655 2_655 ?
 O6 Al3 O16 89.39(14) . . ?
 O6 Al3 O18 170.50(17) . . ?
 O6 Al3 O20 86.94(17) . 2_655 ?
 O16 Al3 O20 81.49(14) . 2_655 ?
 O18 Al3 O16 86.56(15) . . ?
 O18 Al3 O20 83.96(18) . 2_655 ?
 O1 Al4 O8 89.84(15) . . ?
 O1 Al4 O14 92.95(16) . . ?
 O1 Al4 O17 90.12(15) . . ?
 O1 Al4 O19 173.72(16) . . ?
 O3 Al4 O1 95.65(14) . . ?
 O3 Al4 O8 92.31(15) . . ?
 O3 Al4 O14 95.04(16) . . ?
 O3 Al4 O17 173.68(16) . . ?
 O3 Al4 O19 90.30(15) . . ?
 O8 Al4 O14 171.84(16) . . ?
 O8 Al4 O17 85.11(16) . . ?
 O8 Al4 O19 87.92(17) . . ?
 O14 Al4 O17 87.21(16) . . ?
 O14 Al4 O19 88.51(18) . . ?
 O19 Al4 O17 83.85(16) . . ?
 Al3 O1 Al4 130.33(17) . . ?
 Al1 O2 Al3 130.70(19) . 2_655 ?
 Al4 O3 Al2 131.63(17) . . ?
 Al1 O4 Al2 131.33(18) . . ?
 C1 O5 Al2 134.0(3) . . ?
 C7 O6 Al3 132.3(3) . . ?
 C1 O7 Al1 132.1(3) . . ?
 C4 O8 Al4 132.3(3) . . ?
 C4 O9 Al2 130.4(4) . . ?
 C12 O10 Al2 135.2(3) . . ?
 C7 O11 Al1 136.6(3) . 2_655 ?
 C15 O12 Al1 132.9(3) . . ?
 C8 O13 Al1 135.7(4) . . ?
 C2 O14 Al4 128.4(4) . . ?
 C8 O15 Al2 132.0(3) . . ?
 C11 O16 Al3 130.0(3) . . ?
 C11 O17 Al4 135.0(3) . . ?
 C2 O18 Al3 135.7(4) . . ?
 C12 O19 Al4 131.0(3) . . ?
 C15 O20 Al3 131.2(3) . 2_655 ?
 O5 C1 C6 117.7(4) . . ?
 O7 C1 O5 123.7(4) . . ?
 O7 C1 C6 118.6(4) . . ?
 O14 C2 C45 122.4(6) . . ?
 O18 C2 O14 124.5(5) . . ?
 O18 C2 C45 113.1(7) . . ?
 C48 N1 Ag1 121.6(4) . . ?
 C48 N1 Ag1 121.6(4) 2_655 . ?
 C48 N1 C48 116.9(7) 2_655 . ?
 C10 C3 C15 120.9(5) . . ?
 C34 C3 C10 119.0(5) . . ?
 C34 C3 C15 120.1(5) . . ?
 O8 C4 O9 124.0(5) . . ?
 O8 C4 C24 119.5(5) . . ?
 O9 C4 C24 116.5(5) . . ?
 C9 C5 C11 120.8(5) . . ?
 C26 C5 C9 121.6(5) . . ?
 C26 C5 C11 117.6(6) . . ?
 C20 C6 C1 123.1(4) . . ?
 C29 C6 C1 115.9(5) . . ?
 C29 C6 C20 120.9(6) . . ?
 O6 C7 C17 117.5(4) . . ?
 O11 C7 O6 123.8(5) . . ?
 O11 C7 C17 118.7(4) . . ?
 O13 C8 O15 123.7(5) . . ?
 O13 C8 C19 117.1(5) . . ?
 O15 C8 C19 119.1(5) . . ?
 C23 C9 C5 125.5(5) . . ?
 C23 C9 C37 119.0(6) . . ?
 C37 C9 C5 115.4(6) . . ?
 C28 C10 C3 122.7(5) . . ?
 C28 C10 C32 118.9(6) . . ?
 C32 C10 C3 118.3(5) . . ?
 O16 C11 O17 124.1(4) . . ?
 O16 C11 C5 120.5(5) . . ?
 O17 C11 C5 115.4(5) . . ?
 O10 C12 O19 123.2(4) . . ?
 O10 C12 C13 118.0(5) . . ?
 O19 C12 C13 118.8(5) . . ?
 C22 C13 C12 125.9(6) . . ?
 C31 C13 C12 116.1(6) . . ?
 C31 C13 C22 118.0(5) . . ?
 C27 C14 C16 122.2(4) 2_655 . ?
 C27 C14 C16 122.2(4) . . ?
 C27 C14 C27 115.6(8) . 2_655 ?
 C88 N2 Ag1 121.3(5) 2_655 . ?
 C88 N2 Ag1 121.3(5) . . ?
 C88 N2 C88 117.3(11) . 2_655 ?
 O12 C15 C3 119.1(4) . . ?
 O20 C15 O12 124.4(5) . . ?
 O20 C15 C3 116.4(4) . . ?
 C43 C16 C14 120.8(4) . . ?
 C43 C16 C14 120.8(4) 2_655 . ?
 C43 C16 C43 118.3(7) . 2_655 ?
 C21 C17 C7 124.7(5) . . ?
 C21 C17 C41 120.2(6) . . ?
 C41 C17 C7 115.0(6) . . ?
 C19 C18 C50 121.9(6) . . ?
 C61 C18 C19 120.2(7) . . ?
 C61 C18 C50 117.8(7) . . ?
 C18 C19 C8 126.8(6) . . ?
 C75 C19 C8 113.5(6) . . ?
 C75 C19 C18 119.4(6) . . ?
 C33 C20 C6 126.5(5) . . ?
 C33 C20 C44 117.3(6) . . ?
 C44 C20 C6 116.2(6) . . ?
 C17 C21 C60 120.4(7) . . ?
 C52 C21 C17 123.2(6) . . ?
 C52 C21 C60 116.3(7) . . ?
 C46 C22 C13 123.8(5) . . ?
 C46 C22 C47 117.9(7) . . ?
 C47 C22 C13 118.2(8) . . ?
 C57 C23 C9 120.5(6) . . ?
 C64 C24 C4 125.8(6) . . ?
 C78 C24 C4 115.0(7) . . ?
 C78 C24 C64 119.0(7) . . ?
 C71 C25 C55 111.8(8) . . ?
 C5 C26 C51 121.3(8) . . ?
 C62 C27 C14 120.4(6) . . ?
 C68 C28 C10 118.3(6) . . ?
 C6 C29 C40 121.7(7) . . ?
 C80 C30 C38 122.7(5) . . ?
 C80 C30 C38 122.7(5) 2_655 . ?
 C80 C30 C80 114.7(10) 2_655 . ?
 C13 C31 C58 123.8(7) . . ?
 C49 C32 C10 116.7(6) . . ?
 C66 C32 C10 117.5(6) . . ?
 C66 C32 C49 125.8(6) . . ?
 C74 C33 C20 122.4(7) . . ?
 C3 C34 C67 121.7(7) . . ?
 C73 C35 C55 115.7(9) . . ?
 C73 C35 C83 119.8(8) . . ?
 C83 C35 C55 124.4(8) . . ?
 C62 N3 C62 114.6(8) 2_655 . ?
 C42 C36 C37 122.3(7) . . ?
 C36 C37 C9 118.0(8) . . ?
 C36 C37 C53 122.7(7) . . ?
 C53 C37 C9 119.3(7) . . ?
 C93 C38 C30 120.9(6) . . ?
 C93 C38 C30 120.9(6) 2_655 . ?
 C93 C38 C93 118.3(12) . 2_655 ?
 C58 C39 C47 120.9(8) . . ?
 C54 C40 C29 117.3(7) . . ?
 C63 C41 C17 118.9(9) . . ?
 C36 C42 C57 118.0(9) . . ?
 C48 C43 C16 120.2(6) . . ?
 C20 C44 C65 117.6(8) . . ?
 C54 C44 C20 119.5(7) . . ?
 C54 C44 C65 122.8(8) . . ?
 C55 C45 C2 125.8(8) . . ?
 C55 C45 C56 117.6(7) . . ?
 C56 C45 C2 116.3(6) . . ?
 C69 C46 C22 121.3(8) . . ?
 C22 C47 C99 118.1(11) . . ?
 C39 C47 C22 121.9(8) . . ?
 C39 C47 C99 120.0(9) . . ?
 C43 C48 N1 122.2(7) . . ?
 C70 C49 C32 124.3(7) . . ?
 C79 C50 C18 116.9(8) . . ?
 C53 C51 C26 119.9(8) . . ?
 C89 C52 C21 121.7(8) . . ?
 C51 C53 C37 122.4(6) . . ?
 C40 C54 C44 124.0(7) . . ?
 C35 C55 C25 118.5(7) . . ?
 C45 C55 C25 122.8(7) . . ?
 C45 C55 C35 118.7(9) . . ?
 C87 C56 C45 127.7(8) . . ?
 C23 C57 C42 122.1(10) . . ?
 C39 C58 C31 117.2(10) . . ?
 C63 C59 C60 124.1(8) . . ?
 C21 C60 C59 116.4(9) . . ?
 C76 C60 C21 125.4(10) . . ?
 C76 C60 C59 118.2(10) . . ?
 C18 C61 C77 119.9(7) . . ?
 C86 C61 C18 121.6(9) . . ?
 C86 C61 C77 118.5(9) . . ?
 N3 C62 C27 124.5(6) . . ?
 C59 C63 C41 119.7(9) . . ?
 C24 C64 C82 117.5(9) . . ?
 C24 C64 C92 126.5(7) . . ?
 C92 C64 C82 115.8(9) . . ?
 C72 C65 C44 123.7(8) . . ?
 C67 C66 C32 123.6(7) . . ?
 C66 C67 C34 119.7(8) . . ?
 C28 C68 C70 124.4(7) . . ?
 C98 C69 C46 122.0(11) . . ?
 C49 C70 C68 116.9(7) . . ?
 C25 C71 C84 136.1(12) . . ?
 C65 C72 C74 117.1(8) . . ?
 C84 C73 C35 127.5(10) . . ?
 C33 C74 C72 121.7(9) . . ?
 C19 C75 C85 118.1(8) . . ?
 C60 C76 C91 118.0(10) . . ?
 C85 C77 C61 118.7(7) . . ?
 C24 C78 C94 127.1(11) . . ?
 C50 C79 C81 122.6(10) . . ?
 C30 C80 C88 118.8(9) . . ?
 C86 C81 C79 118.6(11) . . ?
 C64 C82 C90 113.8(10) . . ?
 C96 C82 C64 116.0(14) . . ?
 C96 C82 C90 130.1(14) . . ?
 C35 C83 C87 117.1(8) . . ?
 C73 C84 C71 110.3(9) . . ?
 C77 C85 C75 123.4(9) . . ?
 C81 C86 C61 122.4(10) . . ?
 C56 C87 C83 114.2(8) . . ?
 N2 C88 C80 124.8(9) . . ?
 C52 C89 C91 116.5(10) . . ?
 C94 C90 C82 129.8(15) . . ?
 C76 C91 C89 121.9(10) . . ?
 C95 C92 C64 124.2(12) . . ?
 C38 C93 C100 118.3(11) . . ?
 C90 C94 C78 112.7(15) . . ?
 C92 C95 C97 117.8(16) . . ?
 C97 C96 C82 129.3(18) . . ?
 C96 C97 C95 115.8(16) . . ?
 C69 C98 C99 120.2(9) . . ?
 C98 C99 C47 120.4(8) . . ?
 C100 N4 C100 132(3) . 2_655 ?
 N4 C100 C93 116.5(17) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.500 -0.111 439.6 77.5 ?
 2 0.087 0.182 0.093 7.2 0.3 ?
 3 0.087 0.818 0.593 7.2 0.3 ?
 4 0.142 0.077 0.391 36.4 1.3 ?
 5 0.142 0.923 0.891 36.4 1.3 ?
 6 0.358 0.423 0.609 36.4 1.3 ?
 7 0.358 0.577 0.109 36.4 1.3 ?
 8 0.500 0.000 -0.837 439.6 77.5 ?
 9 0.413 0.318 0.907 7.2 0.3 ?
 10 0.413 0.682 0.407 7.2 0.3 ?
 11 0.588 0.318 0.593 7.2 0.3 ?
 12 0.588 0.682 0.093 7.2 0.3 ?
 13 0.642 0.423 0.891 36.4 1.3 ?
 14 0.642 0.577 0.391 36.4 1.3 ?
 15 0.858 0.077 0.109 36.4 1.3 ?
 16 0.858 0.923 0.609 36.4 1.3 ?
 17 0.912 0.182 0.407 7.2 0.3 ?
 18 0.912 0.818 0.907 7.2 0.3 ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.646
_oxdiff_exptl_absorpt_empirical_full_min  0.524
_vrf_PLAT029_w
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.913 Why?  
RESPONSE: The crystal under investigation showed no significant intensity
above 0.93\A resolution.
;
# start Validation Reply Form
_vrf_THETM01_AlOC-142
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is due to the absence of diffraction points at high angle area.
The crystal showed no diffraction point above 0.95Å resolution.
;
_vrf_PLAT029_AlOC-142
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.913 Why?  
RESPONSE: This is due to the lack of completeness. The completeness of 
data is less than the usual 99-100%, however it is only the very high angle
data that is incomplete, which does not affect the accuracy of the structure.
;

data_AlOC-143
_audit_creation_date               2023-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C180 H126 Ag Al8 N2 O40, C22 H14 Ag O4'
_chemical_formula_sum              'C202 H140 Ag2 Al8 N2 O44'
_chemical_formula_weight           3730.73
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al O C N'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ag' 'Ag' 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1760 0.1840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             122
_space_group_name_H-M_alt          'I -4 2 d'
_space_group_name_Hall             'I -4 2bw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'y, -x, -z'
 '-y, x, -z'
 '-x+1/2, y, -z+3/4'
 'x+1/2, -y, -z+3/4'
 '-y+1/2, -x, z+3/4'
 'y+1/2, x, z+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 '-x+1, y+1/2, -z+5/4'
 'x+1, -y+1/2, -z+5/4'
 '-y+1, -x+1/2, z+5/4'
 'y+1, x+1/2, z+5/4'

_cell_length_a                     24.65680(10)
_cell_length_b                     24.65680(10)
_cell_length_c                     57.5237(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       34972.0(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      33242
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        60.2730
_cell_measurement_theta_min        2.5350
_shelx_estimated_absorpt_T_max     0.700
_shelx_estimated_absorpt_T_min     0.700
_exptl_absorpt_coefficient_mu      1.923
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82357
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.417
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               15328
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0206
_diffrn_reflns_av_unetI/netI       0.0198
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         30
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         30
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         71
_diffrn_reflns_limit_l_min         -67
_diffrn_reflns_number              57197
_diffrn_reflns_point_group_measured_fraction_full  0.976
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          53.543
_diffrn_reflns_theta_max           56.906
_diffrn_reflns_theta_min           3.391
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     89.00 128.00   0.25    1.00    --   73.56  83.00 175.00  156
  2  ω     87.00 146.00   0.25    1.00    --   73.56 122.00-110.00  236
  3  ω    -76.00 -10.00   0.25    1.00    --  -75.12  83.00 175.00  264
  4  ω   -141.00-109.00   0.25    1.00    --  -75.12 -99.00 150.00  128
  5  ω   -145.00-110.00   0.25    1.00    --  -75.12 -99.00  30.00  140
  6  ω   -133.00 -91.00   0.25    1.00    --  -75.12 -99.00 -60.00  168
  7  ω    -66.00 -39.00   0.25    0.19    --   -0.78 -57.00-150.00  108
  8  ω    -24.00  15.00   0.25    0.19    --   -0.78 -57.00-150.00  156
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0170752000
_diffrn_orient_matrix_UB_12        0.0203594000
_diffrn_orient_matrix_UB_13        0.0203059000
_diffrn_orient_matrix_UB_21        0.0208835000
_diffrn_orient_matrix_UB_22        -0.0429054000
_diffrn_orient_matrix_UB_23        0.0111377000
_diffrn_orient_matrix_UB_31        0.0471212000
_diffrn_orient_matrix_UB_32        0.0263694000
_diffrn_orient_matrix_UB_33        0.0024146000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.842
_reflns_Friedel_fraction_full      0.952
_reflns_Friedel_fraction_max       0.946
_reflns_number_gt                  15872
_reflns_number_total               17416
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       56.82
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           0.589
_refine_diff_density_min           -1.509
_refine_diff_density_rms           0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 6560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.002(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.025
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1145
_refine_ls_number_reflns           17416
_refine_ls_number_restraints       126
_refine_ls_R_factor_all            0.0722
_refine_ls_R_factor_gt             0.0686
_refine_ls_restrained_S_all        1.054
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1684P)²+8.2226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2000
_refine_ls_wR_factor_ref           0.2059
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C206 \\sim C207 \\sim C208 \\sim C203: within 3A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C207) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C193) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C194) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C189) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C190) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C168) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C195) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C196) \\sim Ueq,
Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C197) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C195)=Sof(H195)=Sof(C196)=Sof(H196)=Sof(C197)=Sof(H197)=1-FVAR(1)
 Sof(C176)=Sof(H176)=Sof(C193)=Sof(H193)=Sof(C194)=Sof(H194)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 O2(H2), O14(H14), O16(H16), O20(H20), C119(H119), C120(H120), C122(H122),
 C124(H124), C126(H126), C128(H128), C129(H129), C133(H133), C135(H135),
 C136(H136), C137(H137), C138(H138), C139(H139), C141(H141), C143(H143),
 C146(H146), C148(H148), C149(H149), C150(H150), C151(H151), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C157(H157), C158(H158),
 C161(H161), C162(H162), C163(H163), C164(H164), C165(H165), C166(H166),
 C199(H199), C200(H200), C201(H201), C202(H202), C206(H206), C207(H207),
 C208(H208), C167(H167), C168(H168), C169(H169), C170(H170), C171(H171),
 C172(H172), C173(H173), C175(H175), C176(H176), C177(H177), C178(H178),
 C179(H179), C180(H180), C181(H181), C182(H182), C183(H183), C184(H184),
 C188(H188), C189(H189), C190(H190), C192(H192), C193(H193), C194(H194),
 C195(H195), C196(H196), C197(H197)
4.b Naphthalene refined as free rotating group:
 C199(C200,C201,C202,C203,C204,C205,C206,C207,C208), C181(C182,C183,C184,C185,
 C186,C187,C188,C189,C190)
4.c Idealised Me refined as rotating group:
 C191(H19a,H19b,H19c)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Al1 Al 0.86486(5) 0.63295(7) 0.61082(2) 0.0514(3) Uani 1 1 d . . . . .
 Al2 Al 0.74177(5) 0.57978(6) 0.61556(3) 0.0512(3) Uani 1 1 d . . . . .
 Al3 Al 0.61658(5) 0.62801(6) 0.61987(2) 0.0472(3) Uani 1 1 d . . . . .
 Al4 Al 0.91890(6) 0.750000 0.625000 0.0495(4) Uani 1 2 d S T P . .
 Al5 Al 0.56491(7) 0.750000 0.625000 0.0508(4) Uani 1 2 d S T P . .
 O2 O 0.86663(11) 0.70666(15) 0.61160(5) 0.0495(7) Uani 1 1 d . . . . .
 H2 H 0.837914 0.724497 0.604434 0.059 Uiso 1 1 calc R . . . .
 O4 O 0.54360(14) 0.61726(15) 0.63056(7) 0.0594(8) Uani 1 1 d . . . . .
 O6 O 0.69381(14) 0.52316(15) 0.60630(7) 0.0598(8) Uani 1 1 d . . . . .
 O8 O 0.92315(14) 0.70812(18) 0.65267(6) 0.0612(9) Uani 1 1 d . . . . .
 O10 O 0.83760(14) 0.63239(18) 0.58020(6) 0.0598(8) Uani 1 1 d . . . . .
 O12 O 0.56056(17) 0.73428(16) 0.59310(7) 0.0647(9) Uani 1 1 d . . . . .
 O14 O 0.68817(12) 0.63120(14) 0.61056(6) 0.0503(7) Uani 1 1 d . . . . .
 H14 H 0.698525 0.662131 0.602441 0.060 Uiso 1 1 calc R . . . .
 O16 O 0.79489(11) 0.62970(15) 0.62299(6) 0.0510(7) Uani 1 1 d . . . . .
 H16 H 0.785767 0.655915 0.633939 0.061 Uiso 1 1 calc R . . . .
 O18 O 0.59144(15) 0.65016(17) 0.59014(6) 0.0610(9) Uani 1 1 d . . . . .
 O20 O 0.61620(12) 0.69768(13) 0.63082(6) 0.0473(6) Uani 1 1 d . . . . .
 H20 H 0.645008 0.707656 0.640338 0.057 Uiso 1 1 calc R . . . .
 O22 O 0.60984(15) 0.55667(16) 0.60796(9) 0.0658(9) Uani 1 1 d . . . . .
 O24 O 0.72137(14) 0.57321(17) 0.64757(7) 0.0593(8) Uani 1 1 d . . . . .
 O26 O 0.79112(15) 0.52170(16) 0.62277(8) 0.0649(9) Uani 1 1 d . . . . .
 O28 O 0.76212(14) 0.58228(18) 0.58377(6) 0.0617(9) Uani 1 1 d . . . . .
 O30 O 0.86955(16) 0.55629(18) 0.61012(8) 0.0670(9) Uani 1 1 d . . . . .
 O32 O 0.63608(15) 0.60187(16) 0.64973(6) 0.0597(8) Uani 1 1 d . . . . .
 O34 O 0.50740(13) 0.69907(15) 0.63049(9) 0.0701(12) Uani 1 1 d . . . . .
 O36 O 0.89378(15) 0.62683(18) 0.64132(7) 0.0626(9) Uani 1 1 d . . . . .
 O38 O 0.93643(14) 0.8674(2) 0.65225(7) 0.0695(10) Uani 1 1 d . . . . .
 O40 O 0.97526(12) 0.7930(2) 0.63864(7) 0.0660(10) Uani 1 1 d . . . . .
 C105 C 0.91157(18) 0.6597(2) 0.65646(8) 0.0562(12) Uani 1 1 d . . . . .
 C106 C 0.50667(18) 0.65037(19) 0.63527(9) 0.0511(10) Uani 1 1 d . . . . .
 C107 C 0.62134(19) 0.4752(2) 0.58779(9) 0.0534(10) Uani 1 1 d . . . . .
 C108 C 0.57079(19) 0.6926(3) 0.58175(9) 0.0609(14) Uani 1 1 d . . . . .
 C109 C 0.6439(2) 0.5221(2) 0.60155(9) 0.0531(10) Uani 1 1 d . . . . .
 C110 C 0.6250(3) 0.4002(3) 0.56035(11) 0.0721(15) Uani 1 1 d . . . . .
 C111 C 0.7968(2) 0.6088(3) 0.57202(9) 0.0607(12) Uani 1 1 d . . . . .
 C112 C 0.8425(2) 0.5220(3) 0.62129(11) 0.0651(13) Uani 1 1 d . . . . .
 C113 C 0.6788(2) 0.5847(2) 0.65877(9) 0.0566(11) Uani 1 1 d . . . . .
 C114 C 0.6518(2) 0.4447(2) 0.57155(10) 0.0597(11) Uani 1 1 d . . . . .
 C115 C 0.7866(3) 0.6110(4) 0.54649(10) 0.0757(17) Uani 1 1 d . . . . .
 O42 O 0.7847(2) 0.7195(3) 0.66020(11) 0.0975(17) Uani 1 1 d . . . . .
 C116 C 0.6329(4) 0.5740(3) 0.69876(12) 0.0819(18) Uani 1 1 d . . . . .
 C117 C 0.4572(2) 0.6272(2) 0.64698(11) 0.0592(12) Uani 1 1 d . . . . .
 C118 C 0.3699(3) 0.6328(3) 0.66713(14) 0.0809(17) Uani 1 1 d . . . . .
 C119 C 0.5426(3) 0.4189(4) 0.58044(18) 0.095(2) Uani 1 1 d . . . . .
 H119 H 0.506478 0.410708 0.583521 0.114 Uiso 1 1 calc R . . . .
 C120 C 0.5718(3) 0.3881(3) 0.56522(17) 0.090(2) Uani 1 1 d . . . . .
 H120 H 0.555514 0.358540 0.558026 0.108 Uiso 1 1 calc R . . . .
 C121 C 0.8737(3) 0.4796(3) 0.63390(13) 0.0737(16) Uani 1 1 d . . . . .
 C122 C 0.5680(2) 0.4632(3) 0.59142(13) 0.0735(15) Uani 1 1 d . . . . .
 H122 H 0.547824 0.484904 0.601425 0.088 Uiso 1 1 calc R . . . .
 C123 C 0.9748(2) 0.8358(3) 0.65081(10) 0.0668(15) Uani 1 1 d . . . . .
 C124 C 0.4523(3) 0.5720(2) 0.64755(14) 0.0750(16) Uani 1 1 d . . . . .
 H124 H 0.479618 0.550794 0.641096 0.090 Uiso 1 1 calc R . . . .
 C125 C 0.6799(3) 0.5772(4) 0.68427(12) 0.090(2) Uani 1 1 d . . . . .
 C126 C 0.5807(4) 0.5777(4) 0.69115(15) 0.097(2) Uani 1 1 d . . . . .
 H126 H 0.574577 0.579336 0.675214 0.116 Uiso 1 1 calc R . . . .
 C127 C 0.4151(2) 0.6600(2) 0.65740(11) 0.0621(12) Uani 1 1 d . . . . .
 O44 O 0.7053(3) 0.7606(4) 0.66091(16) 0.127(2) Uani 1 1 d . . . . .
 C128 C 0.4168(3) 0.7180(3) 0.65870(14) 0.0743(15) Uani 1 1 d . . . . .
 H128 H 0.445828 0.736580 0.652122 0.089 Uiso 1 1 calc R . . . .
 C198 C 0.7447(3) 0.7372(3) 0.67108(15) 0.0857(19) Uani 1 1 d . . . . .
 C129 C 0.9246(3) 0.4675(3) 0.62516(17) 0.0860(19) Uani 1 1 d . . . . .
 H129 H 0.936506 0.485783 0.611960 0.103 Uiso 1 1 calc R . . . .
 C130 C 0.9526(3) 0.6606(3) 0.69760(10) 0.0792(18) Uani 1 1 d . . . . .
 C131 C 0.9186(3) 0.6372(4) 0.68049(11) 0.0789(18) Uani 1 1 d . . . . .
 C132 C 0.8293(3) 0.6087(5) 0.52990(11) 0.097(3) Uani 1 1 d . . . . .
 C133 C 0.5812(4) 0.6073(5) 0.54641(15) 0.099(2) Uani 1 1 d . . . . .
 H133 H 0.593884 0.600086 0.561303 0.119 Uiso 1 1 calc R . . . .
 C134 C 0.8563(3) 0.4548(3) 0.65523(16) 0.086(2) Uani 1 1 d . . . . .
 C135 C 0.3664(4) 0.5749(4) 0.6662(2) 0.108(3) Uani 1 1 d . . . . .
 H135 H 0.335549 0.557284 0.671667 0.130 Uiso 1 1 calc R . . . .
 C136 C 0.7052(3) 0.4569(3) 0.56464(13) 0.0781(16) Uani 1 1 d . . . . .
 H136 H 0.722689 0.486561 0.571234 0.094 Uiso 1 1 calc R . . . .
 C137 C 0.4071(4) 0.5466(3) 0.6577(2) 0.118(4) Uani 1 1 d . . . . .
 H137 H 0.405856 0.508922 0.658327 0.141 Uiso 1 1 calc R . . . .
 C138 C 0.9895(5) 0.7037(4) 0.69326(15) 0.105(3) Uani 1 1 d . . . . .
 H138 H 0.990786 0.721140 0.678922 0.125 Uiso 1 1 calc R . . . .
 C139 C 0.7342(3) 0.6186(4) 0.53958(12) 0.085(2) Uani 1 1 d . . . . .
 H139 H 0.706948 0.619599 0.550767 0.102 Uiso 1 1 calc R . . . .
 C140 C 0.5412(4) 0.6633(6) 0.51678(19) 0.111(3) Uani 1 1 d . . . . .
 C141 C 0.8078(4) 0.4675(5) 0.66708(18) 0.105(3) Uani 1 1 d . . . . .
 H141 H 0.784105 0.492254 0.660310 0.126 Uiso 1 1 calc R . . . .
 C142 C 0.8143(4) 0.6138(6) 0.50602(13) 0.119(4) Uani 1 1 d . . . . .
 C143 C 0.5197(6) 0.7131(7) 0.5120(2) 0.131(4) Uani 1 1 d . . . . .
 H143 H 0.509058 0.718993 0.496720 0.157 Uiso 1 1 calc R . . . .
 C144 C 0.5595(3) 0.6546(4) 0.54093(13) 0.0840(19) Uani 1 1 d . . . . .
 C145 C 0.9551(5) 0.6355(5) 0.72016(13) 0.108(3) Uani 1 1 d . . . . .
 C146 C 0.6539(4) 0.3689(4) 0.54387(16) 0.096(2) Uani 1 1 d . . . . .
 H146 H 0.637179 0.339103 0.536998 0.115 Uiso 1 1 calc R . . . .
 C147 C 0.5553(3) 0.6957(4) 0.55654(11) 0.085(2) Uani 1 1 d . . . . .
 C148 C 0.5927(8) 0.5605(6) 0.73794(19) 0.137(5) Uani 1 1 d . . . . .
 H148 H 0.596927 0.548620 0.753180 0.164 Uiso 1 1 calc R . . . .
 C149 C 0.7939(6) 0.4452(7) 0.6881(2) 0.144(5) Uani 1 1 d . . . . .
 H149 H 0.762776 0.455250 0.696144 0.173 Uiso 1 1 calc R . . . .
 C150 C 0.9586(4) 0.4295(4) 0.6353(2) 0.111(3) Uani 1 1 d . . . . .
 H150 H 0.992285 0.421779 0.628741 0.134 Uiso 1 1 calc R . . . .
 C151 C 0.3283(4) 0.6639(5) 0.67796(19) 0.108(3) Uani 1 1 d . . . . .
 H151 H 0.298932 0.646006 0.684615 0.129 Uiso 1 1 calc R . . . .
 C152 C 0.8837(3) 0.6018(6) 0.53556(14) 0.122(4) Uani 1 1 d . . . . .
 H152 H 0.893606 0.596769 0.551005 0.146 Uiso 1 1 calc R . . . .
 C153 C 0.3762(3) 0.7463(4) 0.66953(18) 0.097(2) Uani 1 1 d . . . . .
 H153 H 0.378576 0.783819 0.670812 0.116 Uiso 1 1 calc R . . . .
 C154 C 0.9424(6) 0.4043(5) 0.6542(3) 0.145(5) Uani 1 1 d . . . . .
 H154 H 0.964396 0.377057 0.660234 0.174 Uiso 1 1 calc R . . . .
 C155 C 0.5302(4) 0.7470(5) 0.54931(17) 0.109(3) Uani 1 1 d . . . . .
 H155 H 0.526515 0.774911 0.560073 0.131 Uiso 1 1 calc R . . . .
 N2 N 0.3053(6) 0.6771(5) 0.6166(3) 0.157(5) Uani 1 1 d . . . . .
 C156 C 0.7202(4) 0.6248(6) 0.51614(15) 0.120(4) Uani 1 1 d . . . . .
 H156 H 0.684186 0.628751 0.511671 0.144 Uiso 1 1 calc R . . . .
 C157 C 0.7319(4) 0.4266(6) 0.54864(18) 0.118(4) Uani 1 1 d . . . . .
 H157 H 0.767415 0.434874 0.544536 0.141 Uiso 1 1 calc R . . . .
 C158 C 0.3304(4) 0.7185(5) 0.6788(2) 0.110(3) Uani 1 1 d . . . . .
 H158 H 0.302017 0.737927 0.685489 0.131 Uiso 1 1 calc R . . . .
 C159 C 0.8930(5) 0.4166(4) 0.6662(2) 0.111(3) Uani 1 1 d . . . . .
 C160 C 0.6415(6) 0.5681(7) 0.72325(16) 0.139(5) Uani 1 1 d . . . . .
 C161 C 0.5358(7) 0.5793(8) 0.7061(2) 0.157(6) Uani 1 1 d . . . . .
 H161 H 0.501085 0.586315 0.700494 0.188 Uiso 1 1 calc R . . . .
 C162 C 0.7604(5) 0.6248(8) 0.50018(16) 0.148(6) Uani 1 1 d . . . . .
 H162 H 0.751911 0.632414 0.484771 0.178 Uiso 1 1 calc R . . . .
 C163 C 0.5464(7) 0.6267(8) 0.50141(19) 0.143(5) Uani 1 1 d . . . . .
 H163 H 0.533978 0.632517 0.486346 0.171 Uiso 1 1 calc R . . . .
 C164 C 0.7043(6) 0.3811(5) 0.53807(17) 0.119(4) Uani 1 1 d . . . . .
 H164 H 0.722241 0.360248 0.527027 0.142 Uiso 1 1 calc R . . . .
 C165 C 0.5120(7) 0.7547(7) 0.5269(2) 0.151(5) Uani 1 1 d . . . . .
 H165 H 0.495355 0.786774 0.522285 0.181 Uiso 1 1 calc R . . . .
 C166 C 0.9911(8) 0.6551(6) 0.73657(18) 0.149(6) Uani 1 1 d . . . . .
 H166 H 0.990918 0.641012 0.751560 0.179 Uiso 1 1 calc R . . . .
 C199 C 0.8298(3) 0.7491(4) 0.70677(12) 0.123(4) Uani 1 1 d . . . . .
 H199 H 0.836960 0.754164 0.691049 0.147 Uiso 1 1 calc R . . . .
 C200 C 0.8715(3) 0.7533(4) 0.72293(16) 0.175(8) Uani 1 1 d G . . . .
 H200 H 0.906576 0.761217 0.718013 0.210 Uiso 1 1 calc R . . . .
 C201 C 0.8609(4) 0.7457(5) 0.74643(15) 0.202(11) Uani 1 1 d G . . . .
 H201 H 0.888766 0.748481 0.757236 0.243 Uiso 1 1 calc R . . . .
 C202 C 0.8085(4) 0.7338(5) 0.75377(10) 0.215(13) Uani 1 1 d G . . . .
 H202 H 0.801340 0.728690 0.769497 0.258 Uiso 1 1 calc R . . . .
 C203 C 0.7668(3) 0.7296(4) 0.73762(9) 0.182(7) Uani 1 1 d G U . . .
 C204 C 0.7774(3) 0.7372(3) 0.71412(9) 0.147(6) Uani 1 1 d G . . . .
 C205 C 0.7357(3) 0.7330(4) 0.69796(11) 0.138(5) Uani 1 1 d G . . . .
 C206 C 0.6834(3) 0.7211(4) 0.70531(17) 0.163(6) Uani 1 1 d G U . . .
 H206 H 0.655444 0.718290 0.694500 0.196 Uiso 1 1 calc R . . . .
 C207 C 0.6727(3) 0.7135(5) 0.72881(19) 0.227(10) Uani 1 1 d G U . . .
 H207 H 0.637632 0.705553 0.733723 0.273 Uiso 1 1 calc R . . . .
 C208 C 0.7144(4) 0.7177(5) 0.74496(14) 0.220(10) Uani 1 1 d G U . . .
 H208 H 0.707247 0.712606 0.760687 0.264 Uiso 1 1 calc R . . . .
 C167 C 1.0226(10) 0.7183(6) 0.7109(3) 0.211(12) Uani 1 1 d . . . . .
 H167 H 1.044738 0.748333 0.708452 0.253 Uiso 1 1 calc R . . . .
 C168 C 0.9239(8) 0.5910(8) 0.7243(3) 0.162(6) Uani 1 1 d . U . . .
 H168 H 0.927181 0.572604 0.738337 0.195 Uiso 1 1 calc R . . . .
 C169 C 0.8872(7) 0.5928(7) 0.6856(2) 0.162(7) Uani 1 1 d . . . . .
 H169 H 0.865895 0.576156 0.674320 0.195 Uiso 1 1 calc R . . . .
 C170 C 0.5456(8) 0.5698(8) 0.7303(3) 0.159(6) Uani 1 1 d . . . . .
 H170 H 0.516563 0.570376 0.740593 0.190 Uiso 1 1 calc R . . . .
 C171 C 0.9083(5) 0.6042(9) 0.49498(19) 0.162(7) Uani 1 1 d . . . . .
 H171 H 0.934305 0.599037 0.483457 0.194 Uiso 1 1 calc R . . . .
 C172 C 0.8805(7) 0.3931(6) 0.6872(3) 0.135(5) Uani 1 1 d . . . . .
 H172 H 0.905327 0.370298 0.694517 0.163 Uiso 1 1 calc R . . . .
 C173 C 0.8594(6) 0.6126(10) 0.48922(17) 0.167(7) Uani 1 1 d . . . . .
 H173 H 0.851593 0.618397 0.473596 0.200 Uiso 1 1 calc R . . . .
 C174 C 0.2724(6) 0.6460(5) 0.6161(2) 0.122(3) Uani 1 1 d . . . . .
 C175 C 0.8326(7) 0.4032(7) 0.6970(3) 0.150(6) Uani 1 1 d . . . . .
 H175 H 0.822695 0.383251 0.710099 0.180 Uiso 1 1 calc R . . . .
 C176 C 0.7323(7) 0.5942(9) 0.6944(3) 0.100(5) Uani 0.63(2) 1 d . U . A 1
 H176 H 0.760352 0.604975 0.684616 0.120 Uiso 0.63(2) 1 calc R . . A 1
 C177 C 0.5709(9) 0.5775(8) 0.5074(3) 0.162(6) Uani 1 1 d . . . . .
 H177 H 0.577735 0.551239 0.496181 0.194 Uiso 1 1 calc R . . . .
 C178 C 0.9239(5) 0.6024(10) 0.5182(2) 0.174(9) Uani 1 1 d . . . . .
 H178 H 0.960412 0.601560 0.522187 0.209 Uiso 1 1 calc R . . . .
 C179 C 0.8885(8) 0.5736(8) 0.7083(3) 0.172(6) Uani 1 1 d . U . . .
 H179 H 0.863462 0.547318 0.712627 0.206 Uiso 1 1 calc R . . . .
 C180 C 0.5839(7) 0.5693(9) 0.5289(3) 0.170(8) Uani 1 1 d . . . . .
 H180 H 0.596095 0.534782 0.532810 0.204 Uiso 1 1 calc R . . . .
 C181 C 1.0800(2) 0.7740(3) 0.65370(14) 0.167(7) Uani 1 1 d . . . . .
 H181 H 1.051861 0.761438 0.644399 0.201 Uiso 1 1 calc R . . . .
 C182 C 1.1281(3) 0.7447(4) 0.65525(18) 0.198(8) Uani 1 1 d G U . . .
 H182 H 1.132000 0.712506 0.646993 0.238 Uiso 1 1 calc R . . . .
 C183 C 1.1702(2) 0.7635(4) 0.6691(2) 0.171(6) Uani 1 1 d G U . . .
 H183 H 1.202298 0.743866 0.670186 0.205 Uiso 1 1 calc R . . . .
 C184 C 1.1643(2) 0.8116(4) 0.68149(18) 0.178(6) Uani 1 1 d G U . . .
 H184 H 1.192458 0.824156 0.690787 0.214 Uiso 1 1 calc R . . . .
 C185 C 1.11626(18) 0.8409(3) 0.67994(12) 0.185(9) Uani 1 1 d G . . . .
 C186 C 1.07415(14) 0.8221(3) 0.66604(9) 0.141(5) Uani 1 1 d G . . . .
 C187 C 1.02613(15) 0.8514(3) 0.66448(10) 0.105(3) Uani 1 1 d G . . . .
 C188 C 1.0202(2) 0.8995(3) 0.67683(12) 0.134(4) Uani 1 1 d G U . . .
 H188 H 0.988108 0.919150 0.675787 0.161 Uiso 1 1 calc R . . . .
 C189 C 1.0624(3) 0.9183(3) 0.69072(15) 0.167(6) Uani 1 1 d G U . . .
 H189 H 1.058405 0.950511 0.698981 0.201 Uiso 1 1 calc R . . . .
 C190 C 1.1104(3) 0.8890(4) 0.69228(16) 0.180(7) Uani 1 1 d G U . . .
 H190 H 1.138544 0.901581 0.701575 0.216 Uiso 1 1 calc R . . . .
 C191 C 0.2320(9) 0.6069(6) 0.6143(3) 0.180(8) Uani 1 1 d . . . . .
 H19A H 0.197154 0.623693 0.616327 0.270 Uiso 1 1 calc GR . . . .
 H19B H 0.237148 0.579887 0.626139 0.270 Uiso 1 1 calc GR . . . .
 H19C H 0.233695 0.590135 0.599283 0.270 Uiso 1 1 calc GR . . . .
 C192 C 1.0265(9) 0.6946(7) 0.7309(2) 0.168(8) Uani 1 1 d . . . . .
 H192 H 1.053588 0.704744 0.741306 0.202 Uiso 1 1 calc R . . . .
 C193 C 0.7402(9) 0.5944(10) 0.7184(3) 0.122(6) Uani 0.63(2) 1 d . U . A 1
 H193 H 0.774714 0.600506 0.724334 0.147 Uiso 0.63(2) 1 calc R . . A 1
 C194 C 0.6973(10) 0.5857(10) 0.7334(3) 0.126(6) Uani 0.63(2) 1 d . U . A 1
 H194 H 0.701800 0.590171 0.749382 0.151 Uiso 0.63(2) 1 calc R . . A 1
 Ag1 Ag 0.35723(5) 0.750000 0.625000 0.1090(3) Uani 1 2 d S T P . .
 Ag2 Ag 0.74060(6) 0.750000 0.625000 0.1142(4) Uani 1 2 d S T P . .
 C195 C 0.7269(9) 0.5566(12) 0.6940(3) 0.082(6) Uani 0.37(2) 1 d . U . A 2
 H195 H 0.756511 0.549210 0.684516 0.098 Uiso 0.37(2) 1 calc R . . A 2
 C196 C 0.7303(11) 0.5468(14) 0.7181(4) 0.102(8) Uani 0.37(2) 1 d . U . A 2
 H196 H 0.764289 0.541320 0.724732 0.123 Uiso 0.37(2) 1 calc R . . A 2
 C197 C 0.6880(11) 0.5452(12) 0.7314(3) 0.091(6) Uani 0.37(2) 1 d . U . A 2
 H197 H 0.689331 0.529058 0.745973 0.109 Uiso 0.37(2) 1 calc R . . A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Al1 O2 1.818(4) . ?
 Al1 O10 1.885(4) . ?
 Al1 O16 1.864(3) . ?
 Al1 O30 1.894(5) . ?
 Al1 O36 1.900(4) . ?
 Al1 O38 1.918(4) 14_465 ?
 Al2 O6 1.906(4) . ?
 Al2 O14 1.854(3) . ?
 Al2 O16 1.847(4) . ?
 Al2 O24 1.916(4) . ?
 Al2 O26 1.924(4) . ?
 Al2 O28 1.898(4) . ?
 Al3 O4 1.920(4) . ?
 Al3 O14 1.846(3) . ?
 Al3 O18 1.899(4) . ?
 Al3 O20 1.830(4) . ?
 Al3 O22 1.895(4) . ?
 Al3 O32 1.897(4) . ?
 Al4 O2 1.843(3) 14_465 ?
 Al4 O2 1.843(3) . ?
 Al4 O8 1.900(4) 14_465 ?
 Al4 O8 1.900(4) . ?
 Al4 O40 1.916(4) 14_465 ?
 Al4 O40 1.916(4) . ?
 Al5 O12 1.878(4) 14_465 ?
 Al5 O12 1.878(4) . ?
 Al5 O20 1.837(3) . ?
 Al5 O20 1.838(3) 14_465 ?
 Al5 O34 1.920(4) 14_465 ?
 Al5 O34 1.920(4) . ?
 O2 H2 0.9300 . ?
 O4 C106 1.253(6) . ?
 O6 C109 1.262(6) . ?
 O8 C105 1.247(8) . ?
 O10 C111 1.255(7) . ?
 O12 C108 1.243(8) . ?
 O14 H14 0.9300 . ?
 O16 H16 0.9300 . ?
 O18 C108 1.261(7) . ?
 O20 H20 0.9300 . ?
 O22 C109 1.252(6) . ?
 O24 C113 1.263(7) . ?
 O26 C112 1.271(7) . ?
 O28 C111 1.270(8) . ?
 O30 C112 1.254(8) . ?
 O32 C113 1.249(7) . ?
 O34 C106 1.232(6) . ?
 O36 C105 1.268(7) . ?
 O38 C123 1.227(9) . ?
 O40 C123 1.266(9) . ?
 C105 C131 1.499(7) . ?
 C106 C117 1.505(6) . ?
 C107 C109 1.506(7) . ?
 C107 C114 1.415(7) . ?
 C107 C122 1.364(8) . ?
 C108 C147 1.502(7) . ?
 C110 C114 1.435(9) . ?
 C110 C120 1.374(12) . ?
 C110 C146 1.415(10) . ?
 C111 C115 1.491(7) . ?
 C112 C121 1.486(8) . ?
 C113 C125 1.479(8) . ?
 C114 C136 1.407(9) . ?
 C115 C132 1.421(10) . ?
 C115 C139 1.366(9) . ?
 O42 C198 1.247(11) . ?
 O42 Ag2 2.419(6) . ?
 C116 C125 1.430(11) . ?
 C116 C126 1.361(14) . ?
 C116 C160 1.432(11) . ?
 C117 C124 1.365(8) . ?
 C117 C127 1.448(7) . ?
 C118 C127 1.416(9) . ?
 C118 C135 1.433(13) . ?
 C118 C151 1.423(11) . ?
 C119 H119 0.9300 . ?
 C119 C120 1.365(13) . ?
 C119 C122 1.409(11) . ?
 C120 H120 0.9300 . ?
 C121 C129 1.385(10) . ?
 C121 C134 1.436(12) . ?
 C122 H122 0.9300 . ?
 C123 C187 1.540(6) . ?
 C124 H124 0.9300 . ?
 C124 C137 1.406(10) . ?
 C125 C176 1.48(2) . ?
 C125 C195 1.38(2) . ?
 C126 H126 0.9300 . ?
 C126 C161 1.402(15) . ?
 C127 C128 1.432(9) . ?
 O44 C198 1.273(11) . ?
 O44 Ag2 2.257(9) . ?
 C128 H128 0.9300 . ?
 C128 C153 1.371(10) . ?
 C128 Ag1 2.558(8) . ?
 C198 C205 1.566(11) . ?
 C129 H129 0.9300 . ?
 C129 C150 1.386(12) . ?
 C130 C131 1.415(10) . ?
 C130 C138 1.422(14) . ?
 C130 C145 1.439(9) . ?
 C131 C169 1.374(14) . ?
 C132 C142 1.428(10) . ?
 C132 C152 1.390(11) . ?
 C133 H133 0.9300 . ?
 C133 C144 1.319(14) . ?
 C133 C180 1.381(17) . ?
 C134 C141 1.412(14) . ?
 C134 C159 1.451(11) . ?
 C135 H135 0.9300 . ?
 C135 C137 1.317(14) . ?
 C136 H136 0.9300 . ?
 C136 C157 1.356(11) . ?
 C137 H137 0.9300 . ?
 C138 H138 0.9300 . ?
 C138 C167 1.352(13) . ?
 C139 H139 0.9300 . ?
 C139 C156 1.400(10) . ?
 C140 C143 1.36(2) . ?
 C140 C144 1.477(12) . ?
 C140 C163 1.27(2) . ?
 C141 H141 0.9300 . ?
 C141 C149 1.372(16) . ?
 C142 C162 1.397(16) . ?
 C142 C173 1.473(15) . ?
 C143 H143 0.9300 . ?
 C143 C165 1.35(2) . ?
 C144 C147 1.359(13) . ?
 C145 C166 1.383(16) . ?
 C145 C168 1.36(2) . ?
 C146 H146 0.9300 . ?
 C146 C164 1.321(17) . ?
 C147 C155 1.467(15) . ?
 C148 H148 0.9300 . ?
 C148 C160 1.480(19) . ?
 C148 C170 1.26(2) . ?
 C149 H149 0.9300 . ?
 C149 C175 1.50(2) . ?
 C150 H150 0.9300 . ?
 C150 C154 1.32(2) . ?
 C151 H151 0.9300 . ?
 C151 C158 1.348(16) . ?
 C152 H152 0.9300 . ?
 C152 C178 1.408(13) . ?
 C153 H153 0.9300 . ?
 C153 C158 1.427(15) . ?
 C153 Ag1 2.605(10) . ?
 C154 H154 0.9300 . ?
 C154 C159 1.43(2) . ?
 C155 H155 0.9300 . ?
 C155 C165 1.378(14) . ?
 N2 C174 1.118(17) . ?
 N2 Ag1 2.259(11) . ?
 C156 H156 0.9300 . ?
 C156 C162 1.351(15) . ?
 C157 H157 0.9300 . ?
 C157 C164 1.445(19) . ?
 C158 H158 0.9300 . ?
 C159 C172 1.376(18) . ?
 C160 C194 1.56(3) . ?
 C160 C197 1.36(3) . ?
 C161 H161 0.9300 . ?
 C161 C170 1.43(2) . ?
 C162 H162 0.9300 . ?
 C163 H163 0.9300 . ?
 C163 C177 1.40(2) . ?
 C164 H164 0.9300 . ?
 C165 H165 0.9300 . ?
 C166 H166 0.9300 . ?
 C166 C192 1.35(2) . ?
 C199 H199 0.9300 . ?
 C199 C200 1.3900 . ?
 C199 C204 1.3900 . ?
 C200 H200 0.9300 . ?
 C200 C201 1.3900 . ?
 C201 H201 0.9300 . ?
 C201 C202 1.3900 . ?
 C202 H202 0.9300 . ?
 C202 C203 1.3900 . ?
 C203 C204 1.3900 . ?
 C203 C208 1.3900 . ?
 C204 C205 1.3900 . ?
 C205 C206 1.3900 . ?
 C206 H206 0.9300 . ?
 C206 C207 1.3900 . ?
 C207 H207 0.9300 . ?
 C207 C208 1.3900 . ?
 C208 H208 0.9300 . ?
 C167 H167 0.9300 . ?
 C167 C192 1.29(2) . ?
 C168 H168 0.9300 . ?
 C168 C179 1.34(2) . ?
 C169 H169 0.9300 . ?
 C169 C179 1.389(16) . ?
 C170 H170 0.9300 . ?
 C171 H171 0.9300 . ?
 C171 C173 1.27(2) . ?
 C171 C178 1.389(17) . ?
 C172 H172 0.9300 . ?
 C172 C175 1.33(2) . ?
 C173 H173 0.9300 . ?
 C174 C191 1.39(2) . ?
 C175 H175 0.9300 . ?
 C176 H176 0.9300 . ?
 C176 C193 1.39(2) . ?
 C177 H177 0.9300 . ?
 C177 C180 1.29(3) . ?
 C178 H178 0.9300 . ?
 C179 H179 0.9300 . ?
 C180 H180 0.9300 . ?
 C181 H181 0.9300 . ?
 C181 C182 1.3900 . ?
 C181 C186 1.3900 . ?
 C182 H182 0.9300 . ?
 C182 C183 1.3900 . ?
 C183 H183 0.9300 . ?
 C183 C184 1.3900 . ?
 C184 H184 0.9300 . ?
 C184 C185 1.3900 . ?
 C185 C186 1.3900 . ?
 C185 C190 1.3900 . ?
 C186 C187 1.3900 . ?
 C187 C188 1.3900 . ?
 C188 H188 0.9300 . ?
 C188 C189 1.3900 . ?
 C189 H189 0.9300 . ?
 C189 C190 1.3900 . ?
 C190 H190 0.9300 . ?
 C191 H19A 0.9600 . ?
 C191 H19B 0.9600 . ?
 C191 H19C 0.9600 . ?
 C192 H192 0.9300 . ?
 C193 H193 0.9300 . ?
 C193 C194 1.38(3) . ?
 C194 H194 0.9300 . ?
 C195 H195 0.9300 . ?
 C195 C196 1.41(3) . ?
 C196 H196 0.9300 . ?
 C196 C197 1.29(4) . ?
 C197 H197 0.9300 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2 Al1 O10 92.23(18) . . ?
 O2 Al1 O16 93.20(16) . . ?
 O2 Al1 O30 175.13(17) . . ?
 O2 Al1 O36 92.73(18) . . ?
 O2 Al1 O38 89.55(19) . 14_465 ?
 O10 Al1 O30 89.7(2) . . ?
 O10 Al1 O36 174.9(2) . . ?
 O10 Al1 O38 87.80(17) . 14_465 ?
 O16 Al1 O10 91.18(15) . . ?
 O16 Al1 O30 91.23(18) . . ?
 O16 Al1 O36 89.83(17) . . ?
 O16 Al1 O38 177.1(2) . 14_465 ?
 O30 Al1 O36 85.3(2) . . ?
 O30 Al1 O38 86.1(2) . 14_465 ?
 O36 Al1 O38 90.94(18) . 14_465 ?
 O6 Al2 O24 92.52(19) . . ?
 O6 Al2 O26 84.69(17) . . ?
 O14 Al2 O6 90.88(16) . . ?
 O14 Al2 O24 91.14(16) . . ?
 O14 Al2 O26 173.28(19) . . ?
 O14 Al2 O28 90.96(17) . . ?
 O16 Al2 O6 173.08(17) . . ?
 O16 Al2 O14 94.91(16) . . ?
 O16 Al2 O24 91.15(17) . . ?
 O16 Al2 O26 89.87(17) . . ?
 O16 Al2 O28 90.79(17) . . ?
 O24 Al2 O26 84.03(19) . . ?
 O28 Al2 O6 85.31(19) . . ?
 O28 Al2 O24 177.0(2) . . ?
 O28 Al2 O26 93.70(19) . . ?
 O14 Al3 O4 174.15(17) . . ?
 O14 Al3 O18 92.23(16) . . ?
 O14 Al3 O22 91.07(17) . . ?
 O14 Al3 O32 91.99(16) . . ?
 O18 Al3 O4 91.28(18) . . ?
 O20 Al3 O4 90.83(15) . . ?
 O20 Al3 O14 93.71(16) . . ?
 O20 Al3 O18 92.20(17) . . ?
 O20 Al3 O22 174.55(16) . . ?
 O20 Al3 O32 90.49(16) . . ?
 O22 Al3 O4 84.57(17) . . ?
 O22 Al3 O18 85.0(2) . . ?
 O22 Al3 O32 92.0(2) . . ?
 O32 Al3 O4 84.28(18) . . ?
 O32 Al3 O18 174.84(19) . . ?
 O2 Al4 O2 91.3(2) 14_465 . ?
 O2 Al4 O8 94.22(16) 14_465 14_465 ?
 O2 Al4 O8 90.19(17) . 14_465 ?
 O2 Al4 O8 90.20(17) 14_465 . ?
 O2 Al4 O8 94.23(16) . . ?
 O2 Al4 O40 90.85(16) 14_465 . ?
 O2 Al4 O40 177.84(18) 14_465 14_465 ?
 O2 Al4 O40 90.85(16) . 14_465 ?
 O2 Al4 O40 177.84(18) . . ?
 O8 Al4 O8 173.7(2) . 14_465 ?
 O8 Al4 O40 85.30(18) . . ?
 O8 Al4 O40 90.11(19) 14_465 . ?
 O8 Al4 O40 85.30(18) 14_465 14_465 ?
 O8 Al4 O40 90.11(19) . 14_465 ?
 O40 Al4 O40 87.0(3) 14_465 . ?
 O12 Al5 O12 173.5(3) 14_465 . ?
 O12 Al5 O34 89.1(2) 14_465 14_465 ?
 O12 Al5 O34 89.1(2) . . ?
 O12 Al5 O34 86.1(2) 14_465 . ?
 O12 Al5 O34 86.1(2) . 14_465 ?
 O20 Al5 O12 94.15(17) 14_465 14_465 ?
 O20 Al5 O12 90.35(16) . 14_465 ?
 O20 Al5 O12 90.35(17) 14_465 . ?
 O20 Al5 O12 94.15(16) . . ?
 O20 Al5 O20 93.0(2) . 14_465 ?
 O20 Al5 O34 175.89(16) 14_465 . ?
 O20 Al5 O34 175.89(16) . 14_465 ?
 O20 Al5 O34 91.09(14) . . ?
 O20 Al5 O34 91.09(14) 14_465 14_465 ?
 O34 Al5 O34 84.8(2) . 14_465 ?
 Al1 O2 Al4 127.34(17) . . ?
 Al1 O2 H2 116.3 . . ?
 Al4 O2 H2 116.3 . . ?
 C106 O4 Al3 131.3(3) . . ?
 C109 O6 Al2 133.0(3) . . ?
 C105 O8 Al4 130.9(3) . . ?
 C111 O10 Al1 129.8(4) . . ?
 C108 O12 Al5 132.2(3) . . ?
 Al2 O14 H14 116.3 . . ?
 Al3 O14 Al2 127.4(2) . . ?
 Al3 O14 H14 116.3 . . ?
 Al1 O16 H16 116.6 . . ?
 Al2 O16 Al1 126.7(2) . . ?
 Al2 O16 H16 116.6 . . ?
 C108 O18 Al3 135.7(4) . . ?
 Al3 O20 Al5 126.87(18) . . ?
 Al3 O20 H20 116.6 . . ?
 Al5 O20 H20 116.6 . . ?
 C109 O22 Al3 132.9(3) . . ?
 C113 O24 Al2 133.6(3) . . ?
 C112 O26 Al2 127.8(4) . . ?
 C111 O28 Al2 135.0(4) . . ?
 C112 O30 Al1 129.1(4) . . ?
 C113 O32 Al3 134.9(3) . . ?
 C106 O34 Al5 133.2(3) . . ?
 C105 O36 Al1 135.5(4) . . ?
 C123 O38 Al1 132.8(4) . 14_465 ?
 C123 O40 Al4 132.9(3) . . ?
 O8 C105 O36 124.8(4) . . ?
 O8 C105 C131 119.3(6) . . ?
 O36 C105 C131 115.9(6) . . ?
 O4 C106 C117 116.0(4) . . ?
 O34 C106 O4 125.2(4) . . ?
 O34 C106 C117 118.8(4) . . ?
 C114 C107 C109 123.9(5) . . ?
 C122 C107 C109 116.2(5) . . ?
 C122 C107 C114 119.9(5) . . ?
 O12 C108 O18 124.5(5) . . ?
 O12 C108 C147 114.4(6) . . ?
 O18 C108 C147 121.0(7) . . ?
 O6 C109 C107 119.3(4) . . ?
 O22 C109 O6 125.1(5) . . ?
 O22 C109 C107 115.5(4) . . ?
 C120 C110 C114 120.9(6) . . ?
 C120 C110 C146 119.9(7) . . ?
 C146 C110 C114 119.1(8) . . ?
 O10 C111 O28 125.4(5) . . ?
 O10 C111 C115 119.1(6) . . ?
 O28 C111 C115 115.5(5) . . ?
 O26 C112 C121 118.7(6) . . ?
 O30 C112 O26 124.6(5) . . ?
 O30 C112 C121 116.8(5) . . ?
 O24 C113 C125 117.6(5) . . ?
 O32 C113 O24 124.4(5) . . ?
 O32 C113 C125 118.1(5) . . ?
 C107 C114 C110 117.3(5) . . ?
 C136 C114 C107 124.8(6) . . ?
 C136 C114 C110 117.8(6) . . ?
 C132 C115 C111 122.4(5) . . ?
 C139 C115 C111 116.7(6) . . ?
 C139 C115 C132 120.7(6) . . ?
 C198 O42 Ag2 87.4(5) . . ?
 C125 C116 C160 117.3(9) . . ?
 C126 C116 C125 125.1(7) . . ?
 C126 C116 C160 117.6(9) . . ?
 C124 C117 C106 117.5(5) . . ?
 C124 C117 C127 118.9(5) . . ?
 C127 C117 C106 123.7(5) . . ?
 C127 C118 C135 120.3(6) . . ?
 C127 C118 C151 119.1(8) . . ?
 C151 C118 C135 120.6(7) . . ?
 C120 C119 H119 120.5 . . ?
 C120 C119 C122 118.9(7) . . ?
 C122 C119 H119 120.5 . . ?
 C110 C120 H120 119.5 . . ?
 C119 C120 C110 121.0(6) . . ?
 C119 C120 H120 119.5 . . ?
 C129 C121 C112 116.2(7) . . ?
 C129 C121 C134 119.3(7) . . ?
 C134 C121 C112 124.2(6) . . ?
 C107 C122 C119 121.9(6) . . ?
 C107 C122 H122 119.1 . . ?
 C119 C122 H122 119.1 . . ?
 O38 C123 O40 125.0(5) . . ?
 O38 C123 C187 116.2(6) . . ?
 O40 C123 C187 118.9(5) . . ?
 C117 C124 H124 119.2 . . ?
 C117 C124 C137 121.7(7) . . ?
 C137 C124 H124 119.2 . . ?
 C116 C125 C113 124.8(7) . . ?
 C116 C125 C176 119.6(9) . . ?
 C176 C125 C113 111.7(9) . . ?
 C195 C125 C113 117.5(11) . . ?
 C195 C125 C116 115.1(11) . . ?
 C116 C126 H126 118.3 . . ?
 C116 C126 C161 123.4(10) . . ?
 C161 C126 H126 118.3 . . ?
 C118 C127 C117 117.7(6) . . ?
 C118 C127 C128 118.4(6) . . ?
 C128 C127 C117 123.9(5) . . ?
 C198 O44 Ag2 94.2(6) . . ?
 C127 C128 H128 119.7 . . ?
 C127 C128 Ag1 104.6(5) . . ?
 C153 C128 C127 120.7(7) . . ?
 C153 C128 H128 119.7 . . ?
 C153 C128 Ag1 76.5(6) . . ?
 Ag1 C128 H128 88.9 . . ?
 O42 C198 O44 122.2(9) . . ?
 O42 C198 C205 125.8(7) . . ?
 O44 C198 C205 112.0(8) . . ?
 C121 C129 H129 118.6 . . ?
 C121 C129 C150 122.8(10) . . ?
 C150 C129 H129 118.6 . . ?
 C131 C130 C138 124.2(6) . . ?
 C131 C130 C145 118.6(8) . . ?
 C138 C130 C145 116.8(7) . . ?
 C130 C131 C105 124.0(7) . . ?
 C169 C131 C105 115.3(7) . . ?
 C169 C131 C130 120.6(7) . . ?
 C115 C132 C142 116.8(7) . . ?
 C152 C132 C115 124.1(6) . . ?
 C152 C132 C142 119.0(7) . . ?
 C144 C133 H133 121.8 . . ?
 C144 C133 C180 116.5(13) . . ?
 C180 C133 H133 121.8 . . ?
 C121 C134 C159 117.5(9) . . ?
 C141 C134 C121 124.8(7) . . ?
 C141 C134 C159 117.5(9) . . ?
 C118 C135 H135 120.1 . . ?
 C137 C135 C118 119.8(7) . . ?
 C137 C135 H135 120.1 . . ?
 C114 C136 H136 119.1 . . ?
 C157 C136 C114 121.9(9) . . ?
 C157 C136 H136 119.1 . . ?
 C124 C137 H137 119.2 . . ?
 C135 C137 C124 121.5(8) . . ?
 C135 C137 H137 119.2 . . ?
 C130 C138 H138 121.5 . . ?
 C167 C138 C130 117.0(12) . . ?
 C167 C138 H138 121.5 . . ?
 C115 C139 H139 119.1 . . ?
 C115 C139 C156 121.8(7) . . ?
 C156 C139 H139 119.1 . . ?
 C143 C140 C144 116.0(12) . . ?
 C163 C140 C143 122.6(12) . . ?
 C163 C140 C144 121.4(12) . . ?
 C134 C141 H141 118.4 . . ?
 C149 C141 C134 123.2(11) . . ?
 C149 C141 H141 118.4 . . ?
 C132 C142 C173 115.7(9) . . ?
 C162 C142 C132 119.6(8) . . ?
 C162 C142 C173 124.3(9) . . ?
 C140 C143 H143 116.2 . . ?
 C165 C143 C140 127.7(13) . . ?
 C165 C143 H143 116.2 . . ?
 C133 C144 C140 118.5(9) . . ?
 C133 C144 C147 122.2(7) . . ?
 C147 C144 C140 119.3(9) . . ?
 C166 C145 C130 119.6(11) . . ?
 C168 C145 C130 118.6(10) . . ?
 C168 C145 C166 121.7(10) . . ?
 C110 C146 H146 119.4 . . ?
 C164 C146 C110 121.1(9) . . ?
 C164 C146 H146 119.4 . . ?
 C144 C147 C108 125.4(8) . . ?
 C144 C147 C155 119.3(7) . . ?
 C155 C147 C108 115.2(8) . . ?
 C160 C148 H148 119.2 . . ?
 C170 C148 H148 119.2 . . ?
 C170 C148 C160 121.6(11) . . ?
 C141 C149 H149 122.5 . . ?
 C141 C149 C175 114.9(15) . . ?
 C175 C149 H149 122.5 . . ?
 C129 C150 H150 120.6 . . ?
 C154 C150 C129 118.8(10) . . ?
 C154 C150 H150 120.6 . . ?
 C118 C151 H151 119.1 . . ?
 C158 C151 C118 121.7(8) . . ?
 C158 C151 H151 119.1 . . ?
 C132 C152 H152 119.6 . . ?
 C132 C152 C178 120.8(9) . . ?
 C178 C152 H152 119.6 . . ?
 C128 C153 H153 119.9 . . ?
 C128 C153 C158 120.3(8) . . ?
 C128 C153 Ag1 72.7(5) . . ?
 C158 C153 H153 119.9 . . ?
 C158 C153 Ag1 104.1(7) . . ?
 Ag1 C153 H153 93.1 . . ?
 C150 C154 H154 118.1 . . ?
 C150 C154 C159 123.9(9) . . ?
 C159 C154 H154 118.1 . . ?
 C147 C155 H155 119.3 . . ?
 C165 C155 C147 121.4(12) . . ?
 C165 C155 H155 119.3 . . ?
 C174 N2 Ag1 164.5(15) . . ?
 C139 C156 H156 120.8 . . ?
 C162 C156 C139 118.3(8) . . ?
 C162 C156 H156 120.8 . . ?
 C136 C157 H157 120.5 . . ?
 C136 C157 C164 119.0(10) . . ?
 C164 C157 H157 120.5 . . ?
 C151 C158 C153 119.7(7) . . ?
 C151 C158 H158 120.1 . . ?
 C153 C158 H158 120.1 . . ?
 C154 C159 C134 117.3(11) . . ?
 C172 C159 C134 121.1(12) . . ?
 C172 C159 C154 121.6(11) . . ?
 C116 C160 C148 117.0(13) . . ?
 C116 C160 C194 118.2(13) . . ?
 C148 C160 C194 122.5(12) . . ?
 C197 C160 C116 120.3(13) . . ?
 C197 C160 C148 115.8(13) . . ?
 C126 C161 H161 121.4 . . ?
 C126 C161 C170 117.2(15) . . ?
 C170 C161 H161 121.4 . . ?
 C142 C162 H162 118.9 . . ?
 C156 C162 C142 122.3(8) . . ?
 C156 C162 H162 118.9 . . ?
 C140 C163 H163 120.4 . . ?
 C140 C163 C177 119.2(12) . . ?
 C177 C163 H163 120.4 . . ?
 C146 C164 C157 121.0(8) . . ?
 C146 C164 H164 119.5 . . ?
 C157 C164 H164 119.5 . . ?
 C143 C165 C155 116.3(13) . . ?
 C143 C165 H165 121.9 . . ?
 C155 C165 H165 121.9 . . ?
 C145 C166 H166 119.9 . . ?
 C192 C166 C145 120.2(10) . . ?
 C192 C166 H166 119.9 . . ?
 C200 C199 H199 120.0 . . ?
 C200 C199 C204 120.0 . . ?
 C204 C199 H199 120.0 . . ?
 C199 C200 H200 120.0 . . ?
 C199 C200 C201 120.0 . . ?
 C201 C200 H200 120.0 . . ?
 C200 C201 H201 120.0 . . ?
 C202 C201 C200 120.0 . . ?
 C202 C201 H201 120.0 . . ?
 C201 C202 H202 120.0 . . ?
 C201 C202 C203 120.0 . . ?
 C203 C202 H202 120.0 . . ?
 C202 C203 C208 120.0 . . ?
 C204 C203 C202 120.0 . . ?
 C204 C203 C208 120.0 . . ?
 C203 C204 C199 120.0 . . ?
 C205 C204 C199 120.0 . . ?
 C205 C204 C203 120.0 . . ?
 C204 C205 C198 123.4(5) . . ?
 C204 C205 C206 120.0 . . ?
 C206 C205 C198 116.5(5) . . ?
 C205 C206 H206 120.0 . . ?
 C207 C206 C205 120.0 . . ?
 C207 C206 H206 120.0 . . ?
 C206 C207 H207 120.0 . . ?
 C206 C207 C208 120.0 . . ?
 C208 C207 H207 120.0 . . ?
 C203 C208 H208 120.0 . . ?
 C207 C208 C203 120.0 . . ?
 C207 C208 H208 120.0 . . ?
 C138 C167 H167 116.8 . . ?
 C192 C167 C138 126.3(19) . . ?
 C192 C167 H167 116.8 . . ?
 C145 C168 H168 119.8 . . ?
 C179 C168 C145 120.4(12) . . ?
 C179 C168 H168 119.8 . . ?
 C131 C169 H169 121.3 . . ?
 C131 C169 C179 117.3(13) . . ?
 C179 C169 H169 121.3 . . ?
 C148 C170 C161 121.6(12) . . ?
 C148 C170 H170 119.2 . . ?
 C161 C170 H170 119.2 . . ?
 C173 C171 H171 119.4 . . ?
 C173 C171 C178 121.2(9) . . ?
 C178 C171 H171 119.4 . . ?
 C159 C172 H172 120.3 . . ?
 C175 C172 C159 119.4(12) . . ?
 C175 C172 H172 120.3 . . ?
 C142 C173 H173 118.3 . . ?
 C171 C173 C142 123.3(10) . . ?
 C171 C173 H173 118.3 . . ?
 N2 C174 C191 177.2(17) . . ?
 C149 C175 H175 118.4 . . ?
 C172 C175 C149 123.2(12) . . ?
 C172 C175 H175 118.4 . . ?
 C125 C176 H176 119.6 . . ?
 C193 C176 C125 120.9(17) . . ?
 C193 C176 H176 119.6 . . ?
 C163 C177 H177 120.7 . . ?
 C180 C177 C163 118.7(16) . . ?
 C180 C177 H177 120.7 . . ?
 C152 C178 H178 120.4 . . ?
 C171 C178 C152 119.2(11) . . ?
 C171 C178 H178 120.4 . . ?
 C168 C179 C169 123.6(15) . . ?
 C168 C179 H179 118.2 . . ?
 C169 C179 H179 118.2 . . ?
 C133 C180 H180 117.3 . . ?
 C177 C180 C133 125(2) . . ?
 C177 C180 H180 117.3 . . ?
 C182 C181 H181 120.0 . . ?
 C182 C181 C186 120.0 . . ?
 C186 C181 H181 120.0 . . ?
 C181 C182 H182 120.0 . . ?
 C183 C182 C181 120.0 . . ?
 C183 C182 H182 120.0 . . ?
 C182 C183 H183 120.0 . . ?
 C182 C183 C184 120.0 . . ?
 C184 C183 H183 120.0 . . ?
 C183 C184 H184 120.0 . . ?
 C183 C184 C185 120.0 . . ?
 C185 C184 H184 120.0 . . ?
 C184 C185 C190 120.0 . . ?
 C186 C185 C184 120.0 . . ?
 C186 C185 C190 120.0 . . ?
 C185 C186 C181 120.0 . . ?
 C185 C186 C187 120.0 . . ?
 C187 C186 C181 120.0 . . ?
 C186 C187 C123 127.1(4) . . ?
 C188 C187 C123 112.8(4) . . ?
 C188 C187 C186 120.0 . . ?
 C187 C188 H188 120.0 . . ?
 C189 C188 C187 120.0 . . ?
 C189 C188 H188 120.0 . . ?
 C188 C189 H189 120.0 . . ?
 C188 C189 C190 120.0 . . ?
 C190 C189 H189 120.0 . . ?
 C185 C190 H190 120.0 . . ?
 C189 C190 C185 120.0 . . ?
 C189 C190 H190 120.0 . . ?
 C174 C191 H19A 109.5 . . ?
 C174 C191 H19B 109.5 . . ?
 C174 C191 H19C 109.5 . . ?
 H19A C191 H19B 109.5 . . ?
 H19A C191 H19C 109.5 . . ?
 H19B C191 H19C 109.5 . . ?
 C166 C192 H192 120.2 . . ?
 C167 C192 C166 119.5(14) . . ?
 C167 C192 H192 120.2 . . ?
 C176 C193 H193 119.6 . . ?
 C194 C193 C176 120.9(19) . . ?
 C194 C193 H193 119.6 . . ?
 C160 C194 H194 120.6 . . ?
 C193 C194 C160 118.9(16) . . ?
 C193 C194 H194 120.6 . . ?
 C128 Ag1 C128 109.9(3) 14_465 . ?
 C128 Ag1 C153 130.7(3) 14_465 . ?
 C128 Ag1 C153 130.7(3) . 14_465 ?
 C128 Ag1 C153 30.8(2) . . ?
 C128 Ag1 C153 30.8(2) 14_465 14_465 ?
 C153 Ag1 C153 159.3(4) . 14_465 ?
 N2 Ag1 C128 104.0(4) 14_465 14_465 ?
 N2 Ag1 C128 104.0(4) . . ?
 N2 Ag1 C128 114.2(4) 14_465 . ?
 N2 Ag1 C128 114.2(4) . 14_465 ?
 N2 Ag1 C153 106.5(4) . . ?
 N2 Ag1 C153 85.4(4) . 14_465 ?
 N2 Ag1 C153 106.5(4) 14_465 14_465 ?
 N2 Ag1 C153 85.4(4) 14_465 . ?
 N2 Ag1 N2 110.9(8) 14_465 . ?
 O42 Ag2 O42 126.5(3) . 14_465 ?
 O42 Ag2 C198 27.8(2) 14_465 14_465 ?
 O42 Ag2 C198 148.2(2) . 14_465 ?
 O44 Ag2 O42 154.6(3) . 14_465 ?
 O44 Ag2 O42 56.2(2) . . ?
 O44 Ag2 O42 56.2(2) 14_465 14_465 ?
 O44 Ag2 O42 154.6(3) 14_465 . ?
 O44 Ag2 O44 134.6(4) . 14_465 ?
 O44 Ag2 C198 155.4(3) . 14_465 ?
 O44 Ag2 C198 28.4(3) 14_465 14_465 ?
 C125 C195 H195 119.6 . . ?
 C125 C195 C196 121(2) . . ?
 C196 C195 H195 119.6 . . ?
 C195 C196 H196 118.8 . . ?
 C197 C196 C195 122(2) . . ?
 C197 C196 H196 118.8 . . ?
 C160 C197 H197 121.1 . . ?
 C196 C197 C160 117.7(18) . . ?
 C196 C197 H197 121.1 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Al1 O10 C111 O28 5.2(8) . . . . ?
 Al1 O10 C111 C115 -174.7(5) . . . . ?
 Al1 O30 C112 O26 49.5(9) . . . . ?
 Al1 O30 C112 C121 -129.3(5) . . . . ?
 Al1 O36 C105 O8 -13.6(8) . . . . ?
 Al1 O36 C105 C131 166.3(4) . . . . ?
 Al1 O38 C123 O40 2.2(10) 14_465 . . . ?
 Al1 O38 C123 C187 -179.6(4) 14_465 . . . ?
 Al2 O6 C109 O22 -21.0(9) . . . . ?
 Al2 O6 C109 C107 161.2(4) . . . . ?
 Al2 O24 C113 O32 4.4(9) . . . . ?
 Al2 O24 C113 C125 -175.6(6) . . . . ?
 Al2 O26 C112 O30 -16.3(9) . . . . ?
 Al2 O26 C112 C121 162.5(4) . . . . ?
 Al2 O28 C111 O10 19.5(9) . . . . ?
 Al2 O28 C111 C115 -160.7(5) . . . . ?
 Al3 O4 C106 O34 11.8(9) . . . . ?
 Al3 O4 C106 C117 -170.3(4) . . . . ?
 Al3 O18 C108 O12 -1.4(8) . . . . ?
 Al3 O18 C108 C147 -179.9(4) . . . . ?
 Al3 O22 C109 O6 16.3(9) . . . . ?
 Al3 O22 C109 C107 -165.8(4) . . . . ?
 Al3 O32 C113 O24 -11.1(9) . . . . ?
 Al3 O32 C113 C125 169.0(6) . . . . ?
 Al4 O8 C105 O36 0.5(7) . . . . ?
 Al4 O8 C105 C131 -179.4(4) . . . . ?
 Al4 O40 C123 O38 -18.3(9) . . . . ?
 Al4 O40 C123 C187 163.6(4) . . . . ?
 Al5 O12 C108 O18 -5.5(8) . . . . ?
 Al5 O12 C108 C147 173.1(4) . . . . ?
 Al5 O34 C106 O4 -24.7(10) . . . . ?
 Al5 O34 C106 C117 157.5(5) . . . . ?
 O2 Al1 O10 C111 -127.5(5) . . . . ?
 O2 Al1 O16 Al2 145.0(2) . . . . ?
 O2 Al1 O36 C105 -4.3(5) . . . . ?
 O2 Al4 O2 Al1 -134.8(3) 14_465 . . . ?
 O4 Al3 O18 C108 77.0(5) . . . . ?
 O4 Al3 O20 Al5 -51.5(2) . . . . ?
 O4 Al3 O22 C109 -161.6(6) . . . . ?
 O4 Al3 O32 C113 165.0(6) . . . . ?
 O4 C106 C117 C124 -11.8(9) . . . . ?
 O4 C106 C117 C127 168.6(6) . . . . ?
 O6 Al2 O14 Al3 45.9(3) . . . . ?
 O6 Al2 O28 C111 -176.5(5) . . . . ?
 O8 Al4 O2 Al1 131.0(2) 14_465 . . . ?
 O8 Al4 O2 Al1 -44.5(2) . . . . ?
 O8 C105 C131 C130 -20.6(10) . . . . ?
 O8 C105 C131 C169 156.2(11) . . . . ?
 O10 Al1 O2 Al4 -141.4(2) . . . . ?
 O10 Al1 O16 Al2 52.7(3) . . . . ?
 O10 Al1 O30 C112 -111.8(5) . . . . ?
 O10 C111 C115 C132 37.6(11) . . . . ?
 O10 C111 C115 C139 -138.8(7) . . . . ?
 O12 Al5 O20 Al3 131.2(2) 14_465 . . . ?
 O12 Al5 O20 Al3 -44.1(2) . . . . ?
 O12 C108 C147 C144 -176.1(6) . . . . ?
 O12 C108 C147 C155 -0.5(8) . . . . ?
 O14 Al2 O16 Al1 -130.7(2) . . . . ?
 O14 Al2 O28 C111 92.7(5) . . . . ?
 O14 Al3 O18 C108 -107.7(5) . . . . ?
 O14 Al3 O20 Al5 132.2(2) . . . . ?
 O14 Al3 O22 C109 14.5(6) . . . . ?
 O14 Al3 O32 C113 -10.4(6) . . . . ?
 O16 Al1 O2 Al4 127.3(2) . . . . ?
 O16 Al1 O10 C111 -34.2(5) . . . . ?
 O16 Al1 O30 C112 -20.6(5) . . . . ?
 O16 Al1 O36 C105 -97.5(5) . . . . ?
 O16 Al2 O14 Al3 -137.9(2) . . . . ?
 O16 Al2 O28 C111 -2.3(5) . . . . ?
 O18 Al3 O14 Al2 -133.4(3) . . . . ?
 O18 Al3 O20 Al5 39.8(2) . . . . ?
 O18 Al3 O22 C109 106.6(6) . . . . ?
 O18 C108 C147 C144 2.6(9) . . . . ?
 O18 C108 C147 C155 178.3(6) . . . . ?
 O20 Al3 O14 Al2 134.2(2) . . . . ?
 O20 Al3 O18 C108 -13.9(5) . . . . ?
 O20 Al3 O32 C113 -104.2(6) . . . . ?
 O20 Al5 O12 C108 117.4(5) 14_465 . . . ?
 O20 Al5 O12 C108 24.4(5) . . . . ?
 O20 Al5 O20 Al3 -134.6(3) 14_465 . . . ?
 O22 Al3 O14 Al2 -48.4(3) . . . . ?
 O22 Al3 O18 C108 161.4(5) . . . . ?
 O22 Al3 O32 C113 80.7(6) . . . . ?
 O24 Al2 O14 Al3 -46.6(3) . . . . ?
 O24 Al2 O16 Al1 138.0(2) . . . . ?
 O24 C113 C125 C116 -162.5(8) . . . . ?
 O24 C113 C125 C176 39.8(12) . . . . ?
 O24 C113 C125 C195 -1.8(18) . . . . ?
 O26 Al2 O16 Al1 54.0(3) . . . . ?
 O26 Al2 O28 C111 -92.2(5) . . . . ?
 O26 C112 C121 C129 155.4(7) . . . . ?
 O26 C112 C121 C134 -30.4(9) . . . . ?
 O28 Al2 O14 Al3 131.2(3) . . . . ?
 O28 Al2 O16 Al1 -39.7(3) . . . . ?
 O28 C111 C115 C132 -142.3(8) . . . . ?
 O28 C111 C115 C139 41.3(10) . . . . ?
 O30 Al1 O10 C111 57.0(5) . . . . ?
 O30 Al1 O16 Al2 -37.1(3) . . . . ?
 O30 Al1 O36 C105 171.2(5) . . . . ?
 O30 C112 C121 C129 -25.6(9) . . . . ?
 O30 C112 C121 C134 148.5(7) . . . . ?
 O32 Al3 O14 Al2 43.6(3) . . . . ?
 O32 Al3 O20 Al5 -135.8(2) . . . . ?
 O32 Al3 O22 C109 -77.6(6) . . . . ?
 O32 C113 C125 C116 17.4(13) . . . . ?
 O32 C113 C125 C176 -140.3(10) . . . . ?
 O32 C113 C125 C195 178.2(15) . . . . ?
 O34 Al5 O12 C108 -66.7(5) . . . . ?
 O34 Al5 O12 C108 -151.5(5) 14_465 . . . ?
 O34 Al5 O20 Al3 45.1(3) . . . . ?
 O34 C106 C117 C124 166.2(7) . . . . ?
 O34 C106 C117 C127 -13.5(9) . . . . ?
 O36 Al1 O2 Al4 37.3(2) . . . . ?
 O36 Al1 O16 Al2 -122.3(3) . . . . ?
 O36 Al1 O30 C112 69.1(5) . . . . ?
 O36 C105 C131 C130 159.5(7) . . . . ?
 O36 C105 C131 C169 -23.7(13) . . . . ?
 O38 Al1 O2 Al4 -53.6(2) 14_465 . . . ?
 O38 Al1 O10 C111 143.1(5) 14_465 . . . ?
 O38 Al1 O30 C112 160.4(5) 14_465 . . . ?
 O38 Al1 O36 C105 85.3(5) 14_465 . . . ?
 O38 C123 C187 C186 178.6(4) . . . . ?
 O38 C123 C187 C188 0.9(7) . . . . ?
 O40 Al4 O2 Al1 45.7(2) 14_465 . . . ?
 O40 C123 C187 C186 -3.1(8) . . . . ?
 O40 C123 C187 C188 179.2(5) . . . . ?
 C105 C131 C169 C179 -174.1(16) . . . . ?
 C106 C117 C124 C137 -178.7(9) . . . . ?
 C106 C117 C127 C118 177.9(6) . . . . ?
 C106 C117 C127 C128 -3.0(10) . . . . ?
 C107 C114 C136 C157 -178.7(8) . . . . ?
 C108 C147 C155 C165 -177.4(12) . . . . ?
 C109 C107 C114 C110 178.1(5) . . . . ?
 C109 C107 C114 C136 -5.8(9) . . . . ?
 C109 C107 C122 C119 -177.1(7) . . . . ?
 C110 C114 C136 C157 -2.7(12) . . . . ?
 C110 C146 C164 C157 0.9(16) . . . . ?
 C111 C115 C132 C142 -177.1(10) . . . . ?
 C111 C115 C132 C152 2.9(17) . . . . ?
 C111 C115 C139 C156 175.9(10) . . . . ?
 C112 C121 C129 C150 179.1(8) . . . . ?
 C112 C121 C134 C141 -0.3(12) . . . . ?
 C112 C121 C134 C159 -176.1(7) . . . . ?
 C113 C125 C176 C193 174.9(16) . . . . ?
 C113 C125 C195 C196 -178(2) . . . . ?
 C114 C107 C109 O6 -28.2(8) . . . . ?
 C114 C107 C109 O22 153.8(5) . . . . ?
 C114 C107 C122 C119 3.9(11) . . . . ?
 C114 C110 C120 C119 1.5(13) . . . . ?
 C114 C110 C146 C164 -2.4(13) . . . . ?
 C114 C136 C157 C164 1.3(15) . . . . ?
 C115 C132 C142 C162 5(2) . . . . ?
 C115 C132 C142 C173 178.5(14) . . . . ?
 C115 C132 C152 C178 -177.1(15) . . . . ?
 C115 C139 C156 C162 -2(2) . . . . ?
 O42 C198 C205 C204 36.4(12) . . . . ?
 O42 C198 C205 C206 -139.6(8) . . . . ?
 C116 C125 C176 C193 16(2) . . . . ?
 C116 C125 C195 C196 -16(3) . . . . ?
 C116 C126 C161 C170 -8(2) . . . . ?
 C116 C160 C194 C193 -15(3) . . . . ?
 C116 C160 C197 C196 24(4) . . . . ?
 C117 C124 C137 C135 2.7(19) . . . . ?
 C117 C127 C128 C153 -177.8(8) . . . . ?
 C117 C127 C128 Ag1 99.4(6) . . . . ?
 C118 C127 C128 C153 1.3(12) . . . . ?
 C118 C127 C128 Ag1 -81.5(7) . . . . ?
 C118 C135 C137 C124 -5(2) . . . . ?
 C118 C151 C158 C153 -2.5(18) . . . . ?
 C120 C110 C114 C107 0.3(9) . . . . ?
 C120 C110 C114 C136 -176.0(7) . . . . ?
 C120 C110 C146 C164 176.8(10) . . . . ?
 C120 C119 C122 C107 -2.0(14) . . . . ?
 C121 C129 C150 C154 -1.4(17) . . . . ?
 C121 C134 C141 C149 -176.4(12) . . . . ?
 C121 C134 C159 C154 -3.2(14) . . . . ?
 C121 C134 C159 C172 176.9(11) . . . . ?
 C122 C107 C109 O6 152.9(6) . . . . ?
 C122 C107 C109 O22 -25.1(8) . . . . ?
 C122 C107 C114 C110 -3.0(8) . . . . ?
 C122 C107 C114 C136 173.1(7) . . . . ?
 C122 C119 C120 C110 -0.7(15) . . . . ?
 C123 C187 C188 C189 177.8(6) . . . . ?
 C124 C117 C127 C118 -1.8(10) . . . . ?
 C124 C117 C127 C128 177.4(7) . . . . ?
 C125 C116 C126 C161 -174.1(13) . . . . ?
 C125 C116 C160 C148 -175.3(11) . . . . ?
 C125 C116 C160 C194 21.3(19) . . . . ?
 C125 C116 C160 C197 -25(2) . . . . ?
 C125 C176 C193 C194 -9(3) . . . . ?
 C125 C195 C196 C197 15(5) . . . . ?
 C126 C116 C125 C113 -0.4(15) . . . . ?
 C126 C116 C125 C176 155.7(12) . . . . ?
 C126 C116 C125 C195 -161.5(15) . . . . ?
 C126 C116 C160 C148 6.5(18) . . . . ?
 C126 C116 C160 C194 -156.8(14) . . . . ?
 C126 C116 C160 C197 156.4(19) . . . . ?
 C126 C161 C170 C148 0(3) . . . . ?
 C127 C117 C124 C137 1.0(13) . . . . ?
 C127 C118 C135 C137 4.4(17) . . . . ?
 C127 C118 C151 C158 1.2(16) . . . . ?
 C127 C128 C153 C158 -2.6(14) . . . . ?
 C127 C128 C153 Ag1 -99.1(7) . . . . ?
 O44 C198 C205 C204 -144.7(7) . . . . ?
 O44 C198 C205 C206 39.3(9) . . . . ?
 C128 C153 C158 C151 3.2(17) . . . . ?
 C198 C205 C206 C207 176.2(7) . . . . ?
 C129 C121 C134 C141 173.7(9) . . . . ?
 C129 C121 C134 C159 -2.1(11) . . . . ?
 C129 C150 C154 C159 -5(2) . . . . ?
 C130 C131 C169 C179 3(2) . . . . ?
 C130 C138 C167 C192 5(3) . . . . ?
 C130 C145 C166 C192 -5(2) . . . . ?
 C130 C145 C168 C179 -5(3) . . . . ?
 C131 C130 C138 C167 -174.2(13) . . . . ?
 C131 C130 C145 C166 175.1(11) . . . . ?
 C131 C130 C145 C168 -1.4(18) . . . . ?
 C131 C169 C179 C168 -10(4) . . . . ?
 C132 C115 C139 C156 -0.6(16) . . . . ?
 C132 C142 C162 C156 -8(3) . . . . ?
 C132 C142 C173 C171 4(3) . . . . ?
 C132 C152 C178 C171 -7(3) . . . . ?
 C133 C144 C147 C108 -3.8(12) . . . . ?
 C133 C144 C147 C155 -179.3(9) . . . . ?
 C134 C121 C129 C150 4.7(13) . . . . ?
 C134 C141 C149 C175 -4(2) . . . . ?
 C134 C159 C172 C175 4(2) . . . . ?
 C135 C118 C127 C117 -0.8(12) . . . . ?
 C135 C118 C127 C128 180.0(9) . . . . ?
 C135 C118 C151 C158 -179.4(11) . . . . ?
 C136 C157 C164 C146 -0.3(17) . . . . ?
 C138 C130 C131 C105 -8.6(13) . . . . ?
 C138 C130 C131 C169 174.7(13) . . . . ?
 C138 C130 C145 C166 2.2(16) . . . . ?
 C138 C130 C145 C168 -174.3(14) . . . . ?
 C138 C167 C192 C166 -8(3) . . . . ?
 C139 C115 C132 C142 -0.8(16) . . . . ?
 C139 C115 C132 C152 179.2(12) . . . . ?
 C139 C156 C162 C142 6(3) . . . . ?
 C140 C143 C165 C155 3(3) . . . . ?
 C140 C144 C147 C108 178.3(7) . . . . ?
 C140 C144 C147 C155 2.8(11) . . . . ?
 C140 C163 C177 C180 5(3) . . . . ?
 C141 C134 C159 C154 -179.3(11) . . . . ?
 C141 C134 C159 C172 0.8(16) . . . . ?
 C141 C149 C175 C172 9(2) . . . . ?
 C142 C132 C152 C178 3(2) . . . . ?
 C143 C140 C144 C133 -179.3(10) . . . . ?
 C143 C140 C144 C147 -1.3(13) . . . . ?
 C143 C140 C163 C177 177.3(16) . . . . ?
 C144 C133 C180 C177 5(2) . . . . ?
 C144 C140 C143 C165 -2(2) . . . . ?
 C144 C140 C163 C177 -1(2) . . . . ?
 C144 C147 C155 C165 -1.4(16) . . . . ?
 C145 C130 C131 C105 179.1(8) . . . . ?
 C145 C130 C131 C169 2.4(16) . . . . ?
 C145 C130 C138 C167 -1.8(17) . . . . ?
 C145 C166 C192 C167 8(3) . . . . ?
 C145 C168 C179 C169 11(4) . . . . ?
 C146 C110 C114 C107 179.6(6) . . . . ?
 C146 C110 C114 C136 3.2(10) . . . . ?
 C146 C110 C120 C119 -177.7(9) . . . . ?
 C147 C155 C165 C143 -1(2) . . . . ?
 C148 C160 C194 C193 -176.9(18) . . . . ?
 C148 C160 C197 C196 174(2) . . . . ?
 C150 C154 C159 C134 7(2) . . . . ?
 C150 C154 C159 C172 -173.3(15) . . . . ?
 C151 C118 C127 C117 178.6(8) . . . . ?
 C151 C118 C127 C128 -0.6(12) . . . . ?
 C151 C118 C135 C137 -175.0(12) . . . . ?
 C152 C132 C142 C162 -175.2(15) . . . . ?
 C152 C132 C142 C173 -1(2) . . . . ?
 C154 C159 C172 C175 -176.0(16) . . . . ?
 C159 C134 C141 C149 -0.6(17) . . . . ?
 C159 C172 C175 C149 -9(3) . . . . ?
 C160 C116 C125 C113 -178.3(10) . . . . ?
 C160 C116 C125 C176 -22.2(16) . . . . ?
 C160 C116 C125 C195 20.5(19) . . . . ?
 C160 C116 C126 C161 3.9(18) . . . . ?
 C160 C148 C170 C161 11(3) . . . . ?
 C162 C142 C173 C171 178(2) . . . . ?
 C163 C140 C143 C165 179.6(17) . . . . ?
 C163 C140 C144 C133 -0.8(16) . . . . ?
 C163 C140 C144 C147 177.2(11) . . . . ?
 C163 C177 C180 C133 -8(3) . . . . ?
 C166 C145 C168 C179 179(2) . . . . ?
 C199 C200 C201 C202 0.0 . . . . ?
 C199 C204 C205 C198 4.1(8) . . . . ?
 C199 C204 C205 C206 180.0 . . . . ?
 C200 C199 C204 C203 0.0 . . . . ?
 C200 C199 C204 C205 180.0 . . . . ?
 C200 C201 C202 C203 0.0 . . . . ?
 C201 C202 C203 C204 0.0 . . . . ?
 C201 C202 C203 C208 180.0 . . . . ?
 C202 C203 C204 C199 0.0 . . . . ?
 C202 C203 C204 C205 180.0 . . . . ?
 C202 C203 C208 C207 180.0 . . . . ?
 C203 C204 C205 C198 -175.9(8) . . . . ?
 C203 C204 C205 C206 0.0 . . . . ?
 C204 C199 C200 C201 0.0 . . . . ?
 C204 C203 C208 C207 0.0 . . . . ?
 C204 C205 C206 C207 0.0 . . . . ?
 C205 C206 C207 C208 0.0 . . . . ?
 C206 C207 C208 C203 0.0 . . . . ?
 C208 C203 C204 C199 180.0 . . . . ?
 C208 C203 C204 C205 0.0 . . . . ?
 C168 C145 C166 C192 171.2(18) . . . . ?
 C170 C148 C160 C116 -14(2) . . . . ?
 C170 C148 C160 C194 148(2) . . . . ?
 C170 C148 C160 C197 -165(2) . . . . ?
 C173 C142 C162 C156 179.1(18) . . . . ?
 C173 C171 C178 C152 10(4) . . . . ?
 C176 C193 C194 C160 8(3) . . . . ?
 C178 C171 C173 C142 -9(4) . . . . ?
 C180 C133 C144 C140 -1.1(15) . . . . ?
 C180 C133 C144 C147 -179.0(10) . . . . ?
 C181 C182 C183 C184 0.0 . . . . ?
 C181 C186 C187 C123 2.5(7) . . . . ?
 C181 C186 C187 C188 180.0 . . . . ?
 C182 C181 C186 C185 0.0 . . . . ?
 C182 C181 C186 C187 180.0 . . . . ?
 C182 C183 C184 C185 0.0 . . . . ?
 C183 C184 C185 C186 0.0 . . . . ?
 C183 C184 C185 C190 180.0 . . . . ?
 C184 C185 C186 C181 0.0 . . . . ?
 C184 C185 C186 C187 180.0 . . . . ?
 C184 C185 C190 C189 180.0 . . . . ?
 C185 C186 C187 C123 -177.5(7) . . . . ?
 C185 C186 C187 C188 0.0 . . . . ?
 C186 C181 C182 C183 0.0 . . . . ?
 C186 C185 C190 C189 0.0 . . . . ?
 C186 C187 C188 C189 0.0 . . . . ?
 C187 C188 C189 C190 0.0 . . . . ?
 C188 C189 C190 C185 0.0 . . . . ?
 C190 C185 C186 C181 180.0 . . . . ?
 C190 C185 C186 C187 0.0 . . . . ?
 Ag1 C128 C153 C158 96.5(10) . . . . ?
 Ag1 C153 C158 C151 81.2(12) . . . . ?
 Ag2 O42 C198 O44 -1.2(9) . . . . ?
 Ag2 O42 C198 C205 177.5(8) . . . . ?
 Ag2 O44 C198 O42 1.3(10) . . . . ?
 Ag2 O44 C198 C205 -177.6(6) . . . . ?
 C195 C196 C197 C160 -18(5) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.000 134.4 25.2 ?
 2 0.000 0.000 0.227 13.1 0.0 ?
 3 0.000 0.000 0.773 13.1 0.0 ?
 4 -0.021 0.161 0.785 42.5 0.0 ?
 5 -0.021 0.339 0.465 42.5 0.0 ?
 6 0.000 0.500 0.250 134.4 25.2 ?
 7 0.000 0.500 0.023 13.1 0.0 ?
 8 0.000 0.500 0.477 13.1 0.0 ?
 9 0.021 0.661 0.465 42.5 0.0 ?
 10 0.021 0.839 0.785 42.5 0.0 ?
 11 0.161 0.021 0.215 42.5 0.0 ?
 12 0.161 0.479 0.035 42.5 0.0 ?
 13 0.141 0.234 0.030 9.6 0.4 ?
 14 0.141 0.266 0.220 9.6 0.4 ?
 15 0.234 0.641 0.280 9.6 0.4 ?
 16 0.234 0.859 0.970 9.6 0.4 ?
 17 0.266 0.641 0.470 9.6 0.4 ?
 18 0.266 0.859 0.780 9.6 0.4 ?
 19 0.339 0.021 0.535 42.5 0.0 ?
 20 0.339 0.479 0.715 42.5 0.0 ?
 21 0.359 0.234 0.720 9.6 0.4 ?
 22 0.359 0.266 0.530 9.6 0.4 ?
 23 0.479 0.661 0.285 42.5 0.0 ?
 24 0.479 0.839 0.965 42.5 0.0 ?
 25 0.500 0.000 0.750 134.4 25.2 ?
 26 0.500 0.500 0.500 134.4 25.2 ?
 27 0.500 0.000 0.523 13.1 0.0 ?
 28 0.500 0.000 0.977 13.1 0.0 ?
 29 0.521 0.161 0.965 42.5 0.0 ?
 30 0.521 0.339 0.285 42.5 0.0 ?
 31 0.500 0.500 0.273 13.1 0.0 ?
 32 0.500 0.500 0.727 13.1 0.0 ?
 33 0.661 0.521 0.715 42.5 0.0 ?
 34 0.661 0.979 0.535 42.5 0.0 ?
 35 0.641 0.734 0.530 9.6 0.4 ?
 36 0.641 0.766 0.720 9.6 0.4 ?
 37 0.734 0.141 0.780 9.6 0.4 ?
 38 0.734 0.359 0.470 9.6 0.4 ?
 39 0.766 0.141 0.970 9.6 0.3 ?
 40 0.766 0.359 0.280 9.6 0.4 ?
 41 0.839 -0.021 0.215 42.5 0.0 ?
 42 0.839 0.521 0.035 42.5 0.0 ?
 43 0.859 0.734 0.220 9.6 0.4 ?
 44 0.859 0.766 0.030 9.6 0.4 ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.229
_oxdiff_exptl_absorpt_empirical_full_min  0.799

data_AlOC-144
_audit_creation_date               2023-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C14 H11 Ag O4, C176 H120 Al8 O40'
_chemical_formula_sum              'C190 H131 Ag Al8 O44'
_chemical_formula_weight           3441.65
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al Ag C N O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ag' 'Ag' 0.0957 3.3549 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'I 1 2/a 1'
_space_group_name_Hall             '-I 2ya'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'

_cell_length_a                     33.7018(13)
_cell_length_b                     17.0426(3)
_cell_length_c                     33.1000(9)
_cell_angle_alpha                  90
_cell_angle_beta                   116.568(4)
_cell_angle_gamma                  90
_cell_volume                       17004.0(10)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      16573
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        53.3500
_cell_measurement_theta_min        2.1850
_shelx_estimated_absorpt_T_max     0.878
_shelx_estimated_absorpt_T_min     0.777
_exptl_absorpt_coefficient_mu      1.330
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81270
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.344
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               7096
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0341
_diffrn_reflns_av_unetI/netI       0.0223
_diffrn_reflns_Laue_measured_fraction_full  0.972
_diffrn_reflns_Laue_measured_fraction_max  0.972
_diffrn_reflns_limit_h_max         39
_diffrn_reflns_limit_h_min         -38
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         38
_diffrn_reflns_limit_l_min         -38
_diffrn_reflns_number              51406
_diffrn_reflns_point_group_measured_fraction_full  0.972
_diffrn_reflns_point_group_measured_fraction_max  0.972
_diffrn_reflns_theta_full          51.200
_diffrn_reflns_theta_max           51.200
_diffrn_reflns_theta_min           3.238
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.972
_diffrn_measured_fraction_theta_max  0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     46.00 109.00   0.50    2.00    --   60.40-125.00 -30.00  126
  2  ω    -12.00  83.00   0.50    2.00    --   60.40 -77.00 120.00  190
  3  ω    -12.00 132.00   0.50    2.00    --   60.40  -1.00 -70.00  288
  4  ω     79.00 126.00   0.50    2.00    --   60.40 125.00 -60.00   94
  5  ω    -58.00 -13.00   0.50    2.00    --  -61.65  77.00   0.00   90
  6  ω    -86.00 -60.00   0.50    2.00    --  -61.65   1.00 107.00   52
  7  ω   -128.00-102.00   0.50    2.00    --  -61.65   1.00 107.00   52
  8  ω     -7.00  20.00   0.50    0.52    --   -0.62  38.00-180.00   54
  9  ω    -84.00 -34.00   0.50    2.00    --  -61.65 125.00-180.00  100
 10  ω    -91.00 -26.00   0.50    2.00    --  -61.65 125.00-150.00  130
 11  ω    -86.00 -61.00   0.50    2.00    --  -61.65  -1.00 -70.00   50
 12  ω    -57.00   4.00   0.50    0.52    --   -0.62  -1.00 -70.00  122
 13  ω     29.00  62.00   0.50    0.52    --   -0.62  -1.00 -70.00   66
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0055779000
_diffrn_orient_matrix_UB_12        0.0022066000
_diffrn_orient_matrix_UB_13        -0.0375603000
_diffrn_orient_matrix_UB_21        0.0440849000
_diffrn_orient_matrix_UB_22        0.0006404000
_diffrn_orient_matrix_UB_23        0.0251464000
_diffrn_orient_matrix_UB_31        0.0005234000
_diffrn_orient_matrix_UB_32        -0.0785777000
_diffrn_orient_matrix_UB_33        -0.0008919000
_diffrn_oxdiff_digest_frames
;
01a2bbeab8e7dafb94b964e36003874f6f014149b50
;
_diffrn_oxdiff_digest_hkl
;
0126b1dbd8b839b1f48a01ec8402a38a1c69bd
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9979
_reflns_number_total               13605
_reflns_odcompleteness_completeness  99.46
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       51.13
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.895
_refine_diff_density_min           -0.614
_refine_diff_density_rms           0.094
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.404
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1079
_refine_ls_number_reflns           13605
_refine_ls_number_restraints       424
_refine_ls_R_factor_all            0.1230
_refine_ls_R_factor_gt             0.1065
_refine_ls_restrained_S_all        1.436
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3223
_refine_ls_wR_factor_ref           0.3434
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, H5 of O5, H7 of O7, H3 of O3
 At 1.5 times of:
  H22A of O22, H21A of O21
2. Restrained distances
 C85-C84 \\sim C86-C87
 with sigma of 0.02
3. Rigid bond restraints
 C87, C86, C85, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C53, C66, C60, C67, C89, C92, C93, C73, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C87 \\sim C86 \\sim C84 \\sim C83 \\sim C82 \\sim C78 \\sim C79 \\sim C80 \\sim
C81: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C85) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C96) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C92, C89, C93, C73, C34, C67, C60, C66, C53, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H21A(0.25) H22A(0.25) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C45(0.5) C46(0.5) C47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5)
 C50(0.5) H50(0.5) C51(0.5) H51(0.5) C96(0.5) C97(0.5) H97(0.5) C98(0.5)
 H98(0.5) C99(0.5) H99(0.5) C100(0.5) C101(0.5) C102(0.5) H102(0.5) C103(0.5)
 H103(0.5) C104(0.5) H104(0.5) C105(0.5) H105(0.5)
7.a Riding coordinates:
 O21(H21A), O22(H22A)
7.b :
 C54(C55,C56,C57,C58,C59)
7.c Aromatic/amide H refined with riding coordinates:
 O1(H1), O3(H3), O5(H5), O7(H7), C12(H12), C17(H17), C19(H19), C21(H21),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
 C44(H44), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C62(H62), C63(H63),
 C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91),
  C92(H92), C93(H93), C94(H94), C95(H95), C97(H97), C98(H98), C99(H99),
 C102(H102), C103(H103), C104(H104), C105(H105)
7.d Naphthalene refined as free rotating group:
 C20(C21,C22,C23,C24,C25,C26,C27,C28,C29), C42(C43,C44,C45,C46,C47,C48,C49,C50,
 C51), C78(C79,C80,C81,C82,C83,C84,C85,C86,C87), C96(C97,C98,C99,C100,C101,C102,
 C103,C104,C105)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ag1 Ag 0.750000 0.30955(6) 0.500000 0.1320(4) Uani 1 2 d S T P . .
 Al1 Al 0.750000 0.06729(9) 0.500000 0.0684(4) Uani 1 2 d S T P . .
 Al2 Al 0.60849(5) 0.32151(7) 0.42632(5) 0.0729(4) Uani 1 1 d . . . . .
 Al3 Al 0.64890(4) 0.14118(7) 0.44765(4) 0.0736(4) Uani 1 1 d . . . . .
 Al4 Al 0.64907(5) 0.50070(7) 0.45301(5) 0.0809(4) Uani 1 1 d . . . . .
 Al5 Al 0.750000 0.57555(10) 0.500000 0.0809(5) Uani 1 2 d S T P . .
 O1 O 0.64802(9) 0.24572(14) 0.46150(9) 0.0686(7) Uani 1 1 d . . . . .
 H1 H 0.669955 0.262158 0.489342 0.082 Uiso 1 1 calc R . . . .
 O2 O 0.84259(11) 0.11091(18) 0.49365(12) 0.0835(8) Uani 1 1 d . . . . .
 O3 O 0.65093(10) 0.39781(15) 0.43712(10) 0.0710(7) Uani 1 1 d . . . . .
 H3 H 0.676024 0.382564 0.434202 0.085 Uiso 1 1 calc R . . . .
 O4 O 0.77452(12) 0.06527(18) 0.45823(10) 0.0802(8) Uani 1 1 d . . . . .
 O5 O 0.70806(11) 0.50140(16) 0.49447(11) 0.0795(8) Uani 1 1 d . . . . .
 H5 H 0.717722 0.459837 0.514806 0.095 Uiso 1 1 calc R . . . .
 O6 O 0.71259(12) -0.01481(16) 0.46529(11) 0.0817(8) Uani 1 1 d . . . . .
 O7 O 0.70916(9) 0.14160(15) 0.46491(9) 0.0688(7) Uani 1 1 d . . . . .
 H7 H 0.720078 0.183542 0.454905 0.083 Uiso 1 1 calc R . . . .
 O8 O 0.61345(13) 0.28737(19) 0.37390(11) 0.0896(9) Uani 1 1 d . . . . .
 O9 O 0.83792(14) 0.53678(19) 0.59397(12) 0.0957(10) Uani 1 1 d . . . . .
 O10 O 0.64454(12) 0.03377(19) 0.42979(13) 0.0939(10) Uani 1 1 d . . . . .
 O11 O 0.70948(14) 0.65780(17) 0.49484(14) 0.0960(10) Uani 1 1 d . . . . .
 O12 O 0.63777(13) 0.1655(2) 0.38750(11) 0.0907(10) Uani 1 1 d . . . . .
 O13 O 0.76883(14) 0.5807(2) 0.56326(13) 0.0931(10) Uani 1 1 d . . . . .
 O14 O 0.58647(12) 0.13194(19) 0.42907(14) 0.0969(10) Uani 1 1 d . . . . .
 O15 O 0.55911(11) 0.25274(19) 0.41353(15) 0.1021(12) Uani 1 1 d . . . . .
 O16 O 0.60044(13) 0.3559(2) 0.47709(14) 0.0948(10) Uani 1 1 d . . . . .
 O17 O 0.63217(14) 0.4705(2) 0.49837(14) 0.1057(11) Uani 1 1 d . . . . .
 O18 O 0.56255(12) 0.3906(2) 0.38669(14) 0.0980(11) Uani 1 1 d . . . . .
 O19 O 0.58785(12) 0.5105(2) 0.41037(15) 0.1027(11) Uani 1 1 d . . . . .
 C1 C 0.81048(17) 0.0852(2) 0.45899(16) 0.0732(11) Uani 1 1 d . . . . .
 O20 O 0.64151(14) 0.60691(19) 0.46751(17) 0.1103(13) Uani 1 1 d . . . . .
 C2 C 0.67247(18) -0.0170(2) 0.43632(17) 0.0774(12) Uani 1 1 d . . . . .
 C3 C 0.81647(19) 0.0776(3) 0.41693(18) 0.0877(14) Uani 1 1 d . . . . .
 C4 C 0.6591(2) -0.0921(3) 0.40835(19) 0.0930(15) Uani 1 1 d . . . . .
 C5 C 0.8048(2) 0.5640(3) 0.59648(19) 0.0879(14) Uani 1 1 d . . . . .
 C6 C 0.62807(16) 0.2257(3) 0.36461(15) 0.0810(12) Uani 1 1 d . . . . .
 C7 C 0.7872(2) 0.0340(4) 0.37817(19) 0.1030(17) Uani 1 1 d . . . . .
 C8 C 0.6695(2) 0.6622(3) 0.48352(19) 0.0918(15) Uani 1 1 d . . . . .
 C9 C 0.55984(17) 0.4633(3) 0.38346(18) 0.0817(12) Uani 1 1 d . . . . .
 C10 C 0.55616(18) 0.1804(3) 0.4175(2) 0.0896(14) Uani 1 1 d . . . . .
 C11 C 0.5198(2) 0.4983(4) 0.3458(2) 0.1023(15) Uani 1 1 d . U . . .
 C12 C 0.6892(2) -0.1512(3) 0.4206(2) 0.1012(16) Uani 1 1 d . . . . .
 H12 H 0.716784 -0.144174 0.445222 0.121 Uiso 1 1 calc R . . . .
 O21 O 0.7352(2) 0.3741(3) 0.43226(18) 0.1381(16) Uani 1 1 d . . . . .
 H21A H 0.708299 0.371346 0.416724 0.207 Uiso 0.25 1 d R . . . .
 C13 C 0.6150(2) 0.4101(4) 0.5046(2) 0.0981(16) Uani 1 1 d . . . . .
 C14 C 0.6533(2) 0.7407(3) 0.4893(2) 0.0972(15) Uani 1 1 d . . . . .
 C15 C 0.7541(2) 0.3227(3) 0.4198(2) 0.0913(14) Uani 1 1 d . . . . .
 C16 C 0.8084(3) 0.5770(3) 0.6425(2) 0.1085(18) Uani 1 1 d . U . . .
 O22 O 0.7715(3) 0.2642(4) 0.44392(19) 0.159(2) Uani 1 1 d . . . . .
 H22A H 0.777360 0.274263 0.470224 0.239 Uiso 0.25 1 d R . . . .
 C17 C 0.8522(3) 0.1148(4) 0.4165(3) 0.1155(19) Uani 1 1 d . . . . .
 H17 H 0.872263 0.141147 0.442188 0.139 Uiso 1 1 calc R . . . .
 C18 C 0.6184(3) -0.1003(4) 0.3688(3) 0.134(3) Uani 1 1 d . . . . .
 C19 C 0.6801(3) -0.2220(4) 0.3973(3) 0.133(3) Uani 1 1 d . . . . .
 H19 H 0.700741 -0.262517 0.408056 0.159 Uiso 1 1 calc R . . . .
 C20 C 0.63533(16) 0.2211(3) 0.32331(12) 0.117(2) Uani 1 1 d . . . . .
 C21 C 0.66245(18) 0.1590(3) 0.32422(18) 0.141(3) Uani 1 1 d G . . . .
 H21 H 0.673773 0.125151 0.348840 0.169 Uiso 1 1 calc R . . . .
 C22 C 0.6726(2) 0.1475(4) 0.2883(2) 0.250(7) Uani 1 1 d G U . . .
 H22 H 0.690771 0.105980 0.288938 0.300 Uiso 1 1 calc R . . . .
 C23 C 0.6557(2) 0.1982(4) 0.2515(2) 0.207(5) Uani 1 1 d G U . . .
 H23 H 0.662514 0.190487 0.227518 0.249 Uiso 1 1 calc R . . . .
 C24 C 0.62859(18) 0.2603(4) 0.25062(13) 0.166(3) Uani 1 1 d G U . . .
 C25 C 0.61840(14) 0.2718(3) 0.28651(12) 0.148(3) Uani 1 1 d G . . . .
 C26 C 0.5913(2) 0.3339(3) 0.28560(18) 0.188(5) Uani 1 1 d G . . . .
 H26 H 0.584473 0.341577 0.309617 0.225 Uiso 1 1 calc R . . . .
 C27 C 0.5744(2) 0.3845(4) 0.2488(2) 0.224(6) Uani 1 1 d G U . . .
 H27 H 0.556215 0.426087 0.248198 0.269 Uiso 1 1 calc R . . . .
 C28 C 0.5845(3) 0.3730(4) 0.21292(19) 0.188(4) Uani 1 1 d G U . . .
 H28 H 0.573212 0.406918 0.188295 0.225 Uiso 1 1 calc R . . . .
 C29 C 0.6117(3) 0.3109(5) 0.21382(15) 0.225(6) Uani 1 1 d G U . . .
 H29 H 0.618467 0.303241 0.189810 0.270 Uiso 1 1 calc R . . . .
 C30 C 0.6810(2) 0.7892(3) 0.5198(3) 0.112(2) Uani 1 1 d . . . . .
 H30 H 0.710028 0.773249 0.537836 0.135 Uiso 1 1 calc R . . . .
 C31 C 0.7949(3) 0.0330(5) 0.3393(2) 0.122(2) Uani 1 1 d . . . . .
 C32 C 0.6281(4) 0.8906(4) 0.5020(4) 0.146(3) Uani 1 1 d . . . . .
 H32 H 0.619258 0.939091 0.508043 0.175 Uiso 1 1 calc R . . . .
 C33 C 0.6091(3) 0.7682(4) 0.4591(4) 0.145(3) Uani 1 1 d . . . . .
 C34 C 0.4809(3) 0.4573(5) 0.3221(3) 0.142(3) Uani 1 1 d . U . . .
 C35 C 0.8468(4) 0.5598(6) 0.6802(3) 0.153(3) Uani 1 1 d . U . . .
 H35 H 0.869693 0.539062 0.675051 0.183 Uiso 1 1 calc R . . . .
 C36 C 0.6672(4) 0.8669(4) 0.5259(4) 0.144(3) Uani 1 1 d . . . . .
 H36 H 0.687465 0.899899 0.547822 0.172 Uiso 1 1 calc R . . . .
 C37 C 0.8319(4) 0.0758(6) 0.3408(3) 0.143(3) Uani 1 1 d . . . . .
 H37 H 0.837069 0.076885 0.315473 0.171 Uiso 1 1 calc R . . . .
 C38 C 0.7514(3) -0.0138(5) 0.3755(2) 0.130(2) Uani 1 1 d . . . . .
 H38 H 0.744797 -0.013424 0.399960 0.156 Uiso 1 1 calc R . . . .
 C39 C 0.5986(3) 0.8458(5) 0.4673(4) 0.144(3) Uani 1 1 d . . . . .
 C40 C 0.7771(4) 0.6166(6) 0.6510(3) 0.140(3) Uani 1 1 d . U . . .
 C41 C 0.6437(4) -0.2324(5) 0.3612(5) 0.176(4) Uani 1 1 d . . . . .
 H41 H 0.639179 -0.278791 0.344927 0.211 Uiso 1 1 calc R . . . .
 C42 C 0.6106(6) 0.4254(10) 0.6314(4) 0.27(2) Uani 0.5 1 d . U . A 1
 H42 H 0.610003 0.430475 0.659026 0.329 Uiso 0.5 1 calc R . . A 1
 C43 C 0.6357(6) 0.4771(9) 0.6196(4) 0.207(10) Uani 0.5 1 d G U . A 1
 H43 H 0.651760 0.516829 0.639445 0.248 Uiso 0.5 1 calc R . . A 1
 C44 C 0.6366(4) 0.4695(6) 0.5783(4) 0.211(14) Uani 0.5 1 d G U . A 1
 H44 H 0.653368 0.504067 0.570410 0.253 Uiso 0.5 1 calc R . . A 1
 C45 C 0.6126(3) 0.4101(6) 0.5486(3) 0.091(3) Uani 0.5 1 d G U . A 1
 C46 C 0.5876(3) 0.3583(5) 0.5604(3) 0.124(4) Uani 0.5 1 d G U . A 1
 C47 C 0.5866(4) 0.3660(7) 0.6017(3) 0.152(6) Uani 0.5 1 d G U . A 1
 C48 C 0.5616(5) 0.3142(9) 0.6135(5) 0.194(10) Uani 0.5 1 d G U . A 1
 H48 H 0.560931 0.319355 0.641130 0.233 Uiso 0.5 1 calc R . . A 1
 C49 C 0.5375(5) 0.2549(9) 0.5838(6) 0.211(10) Uani 0.5 1 d G U . A 1
 H49 H 0.520781 0.220238 0.591679 0.253 Uiso 0.5 1 calc R . . A 1
 C50 C 0.5385(5) 0.2472(8) 0.5425(6) 0.183(8) Uani 0.5 1 d G U . A 1
 H50 H 0.522388 0.207473 0.522644 0.220 Uiso 0.5 1 calc R . . A 1
 C51 C 0.5635(4) 0.2989(7) 0.5307(4) 0.183(12) Uani 0.5 1 d G U . A 1
 H51 H 0.564144 0.293826 0.503061 0.220 Uiso 0.5 1 calc R . . A 1
 C52 C 0.8587(3) 0.1135(6) 0.3773(3) 0.142(3) Uani 1 1 d . . . . .
 H52 H 0.882842 0.140143 0.377371 0.170 Uiso 1 1 calc R . . . .
 C53 C 0.5216(3) 0.5729(4) 0.3346(3) 0.140(3) Uani 1 1 d . U . . .
 H53 H 0.547707 0.600633 0.351110 0.168 Uiso 1 1 calc R . . . .
 C54 C 0.7787(2) 0.2807(3) 0.36319(18) 0.154(4) Uani 1 1 d . . . . .
 H54 H 0.797188 0.243767 0.383650 0.184 Uiso 1 1 calc R . . . .
 C55 C 0.7770(3) 0.2866(4) 0.3214(2) 0.190(5) Uani 1 1 d G . . . .
 H55 H 0.794217 0.253640 0.313313 0.229 Uiso 1 1 calc R . . . .
 C56 C 0.7500(3) 0.3407(5) 0.29141(18) 0.175(4) Uani 1 1 d G . . . .
 H56 H 0.748904 0.344801 0.262912 0.210 Uiso 1 1 calc R . . . .
 C57 C 0.7246(3) 0.3890(4) 0.30320(18) 0.180(5) Uani 1 1 d G . . . .
 H57 H 0.706099 0.425926 0.282725 0.216 Uiso 1 1 calc R . . . .
 C58 C 0.7263(2) 0.3831(3) 0.34499(17) 0.139(3) Uani 1 1 d G . . . .
 H58 H 0.709021 0.416060 0.353072 0.167 Uiso 1 1 calc R . . . .
 C59 C 0.75333(16) 0.3289(2) 0.37499(14) 0.0899(14) Uani 1 1 d G . . . .
 C60 C 0.4511(5) 0.5735(8) 0.2752(4) 0.204(5) Uani 1 1 d . U . . .
 H60 H 0.428778 0.598304 0.250460 0.244 Uiso 1 1 calc R . . . .
 C61 C 0.6107(4) -0.1744(6) 0.3462(4) 0.171(4) Uani 1 1 d . . . . .
 C62 C 0.8558(6) 0.5693(10) 0.7247(4) 0.195(5) Uani 1 1 d . U . . .
 H62 H 0.881237 0.551065 0.749052 0.234 Uiso 1 1 calc R . . . .
 C63 C 0.7682(5) -0.0123(8) 0.3014(3) 0.176(4) Uani 1 1 d . . . . .
 H63 H 0.774100 -0.012727 0.276510 0.211 Uiso 1 1 calc R . . . .
 C64 C 0.7878(5) 0.6348(7) 0.6996(4) 0.171(4) Uani 1 1 d . U . . .
 C65 C 0.5858(4) -0.0435(7) 0.3483(4) 0.185(5) Uani 1 1 d . . . . .
 H65 H 0.589994 0.006214 0.361136 0.222 Uiso 1 1 calc R . . . .
 C66 C 0.4867(5) 0.6120(7) 0.2995(4) 0.194(5) Uani 1 1 d . U . . .
 H66 H 0.489200 0.664726 0.293756 0.232 Uiso 1 1 calc R . . . .
 C67 C 0.4446(4) 0.4993(8) 0.2841(4) 0.194(5) Uani 1 1 d . U . . .
 C68 C 0.7262(4) -0.0602(6) 0.3393(3) 0.163(4) Uani 1 1 d . . . . .
 H68 H 0.704787 -0.093581 0.340251 0.195 Uiso 1 1 calc R . . . .
 C69 C 0.5725(6) -0.1901(9) 0.3076(6) 0.258(10) Uani 1 1 d . . . . .
 H69 H 0.567343 -0.239565 0.294417 0.309 Uiso 1 1 calc R . . . .
 C70 C 0.5786(4) 0.7298(5) 0.4201(4) 0.179(5) Uani 1 1 d . . . . .
 H70 H 0.587072 0.684010 0.410742 0.214 Uiso 1 1 calc R . . . .
 C71 C 0.7333(5) -0.0561(9) 0.3003(4) 0.191(5) Uani 1 1 d . . . . .
 H71 H 0.714639 -0.082732 0.274165 0.229 Uiso 1 1 calc R . . . .
 C72 C 0.5411(6) -0.1281(11) 0.2885(7) 0.264(10) Uani 1 1 d . . . . .
 H72 H 0.515780 -0.134633 0.261265 0.317 Uiso 1 1 calc R . . . .
 C73 C 0.4717(5) 0.3815(8) 0.3315(6) 0.238(8) Uani 1 1 d . U . . .
 H73 H 0.492912 0.353804 0.355720 0.285 Uiso 1 1 calc R . . . .
 C74 C 0.5582(6) 0.8804(9) 0.4357(6) 0.217(6) Uani 1 1 d . U . . .
 H74 H 0.552518 0.933169 0.438147 0.261 Uiso 1 1 calc R . . . .
 C75 C 0.5497(5) -0.0579(8) 0.3121(5) 0.237(8) Uani 1 1 d . . . . .
 H75 H 0.528263 -0.018791 0.301114 0.284 Uiso 1 1 calc R . . . .
 C76 C 0.5254(5) 0.8318(10) 0.3990(7) 0.262(10) Uani 1 1 d . . . . .
 H76 H 0.498002 0.852298 0.379119 0.315 Uiso 1 1 calc R . . . .
 C77 C 0.7400(6) 0.6479(10) 0.6213(5) 0.203(5) Uani 1 1 d . U . . .
 H77 H 0.732851 0.639950 0.591008 0.243 Uiso 1 1 calc R . . . .
 C78 C 0.4280(3) 0.0813(6) 0.3774(4) 0.259(8) Uani 1 1 d . U . . .
 H78 H 0.400089 0.058515 0.367381 0.311 Uiso 1 1 calc R . . . .
 C79 C 0.4629(4) 0.0381(4) 0.3773(4) 0.277(8) Uani 1 1 d G U . . .
 H79 H 0.458405 -0.013568 0.367200 0.333 Uiso 1 1 calc R . . . .
 C80 C 0.5046(3) 0.0722(3) 0.3922(3) 0.253(7) Uani 1 1 d G U . . .
 H80 H 0.527948 0.043284 0.392155 0.303 Uiso 1 1 calc R . . . .
 C81 C 0.51130(19) 0.1494(3) 0.4073(3) 0.123(2) Uani 1 1 d G U . . .
 C82 C 0.4764(2) 0.1926(4) 0.4074(2) 0.220(5) Uani 1 1 d G U . . .
 C83 C 0.43469(19) 0.1586(6) 0.3924(3) 0.217(5) Uani 1 1 d G U . . .
 C84 C 0.3998(3) 0.2017(9) 0.3926(5) 0.356(11) Uani 1 1 d DG U . . .
 H84 H 0.371876 0.178950 0.382550 0.428 Uiso 1 1 calc R . . . .
 C85 C 0.4065(4) 0.2790(9) 0.4076(5) 0.363(11) Uani 1 1 d DG U . . .
 H85 H 0.383101 0.307886 0.407686 0.436 Uiso 1 1 calc R . . . .
 C86 C 0.4481(5) 0.3131(6) 0.4226(5) 0.379(14) Uani 1 1 d DG U . . .
 H86 H 0.452644 0.364741 0.432641 0.455 Uiso 1 1 calc R . . . .
 C87 C 0.4831(4) 0.2699(4) 0.4225(4) 0.307(9) Uani 1 1 d DG U . . .
 H87 H 0.510960 0.292661 0.432461 0.368 Uiso 1 1 calc R . . . .
 C88 C 0.8253(6) 0.6056(9) 0.7280(5) 0.197(5) Uani 1 1 d . U . . .
 H88 H 0.830820 0.613501 0.757824 0.236 Uiso 1 1 calc R . . . .
 C89 C 0.4052(5) 0.4600(13) 0.2567(7) 0.274(10) Uani 1 1 d . U . . .
 H89 H 0.385793 0.484009 0.229804 0.328 Uiso 1 1 calc R . . . .
 C90 C 0.7229(9) 0.7087(16) 0.6810(9) 0.286(10) Uani 1 1 d . U . . .
 H90 H 0.705371 0.738947 0.690167 0.343 Uiso 1 1 calc R . . . .
 C91 C 0.7572(7) 0.6793(11) 0.7074(7) 0.230(7) Uani 1 1 d . U . . .
 H91 H 0.764380 0.687493 0.737713 0.276 Uiso 1 1 calc R . . . .
 C92 C 0.3932(7) 0.3877(13) 0.2669(7) 0.254(6) Uani 1 1 d . U . . .
 H92 H 0.364482 0.368070 0.251699 0.304 Uiso 1 1 calc R . . . .
 C93 C 0.4282(5) 0.3451(9) 0.3029(7) 0.249(8) Uani 1 1 d . U . . .
 H93 H 0.423296 0.293264 0.308312 0.299 Uiso 1 1 calc R . . . .
 C94 C 0.5359(5) 0.7590(10) 0.3952(6) 0.242(8) Uani 1 1 d . . . . .
 H94 H 0.514132 0.725783 0.375117 0.290 Uiso 1 1 calc R . . . .
 C95 C 0.7100(7) 0.6928(13) 0.6308(8) 0.261(8) Uani 1 1 d . U . . .
 H95 H 0.683640 0.711763 0.607879 0.313 Uiso 1 1 calc R . . . .
 C96 C 0.6025(6) 0.3737(9) 0.5452(5) 0.239(16) Uani 0.5 1 d . U . A 2
 C97 C 0.5708(6) 0.3163(9) 0.5383(5) 0.135(7) Uani 0.5 1 d G . . A 2
 H97 H 0.559832 0.286031 0.512153 0.162 Uiso 0.5 1 calc R . . A 2
 C98 C 0.5554(5) 0.3043(10) 0.5704(6) 0.217(11) Uani 0.5 1 d G U . A 2
 H98 H 0.534146 0.265921 0.565712 0.261 Uiso 0.5 1 calc R . . A 2
 C99 C 0.5717(6) 0.3496(10) 0.6094(5) 0.28(2) Uani 0.5 1 d G U . A 2
 H99 H 0.561415 0.341552 0.630852 0.340 Uiso 0.5 1 calc R . . A 2
 C100 C 0.6034(5) 0.4070(8) 0.6163(4) 0.147(6) Uani 0.5 1 d G U . A 2
 C101 C 0.6188(4) 0.4190(7) 0.5842(4) 0.201(10) Uani 0.5 1 d G U . A 2
 C102 C 0.6506(5) 0.4764(9) 0.5912(6) 0.155(7) Uani 0.5 1 d G U . A 2
 H102 H 0.660851 0.484446 0.569700 0.187 Uiso 0.5 1 calc R . . A 2
 C103 C 0.6669(6) 0.5217(9) 0.6302(6) 0.250(14) Uani 0.5 1 d G U . A 2
 H103 H 0.688121 0.560079 0.634839 0.300 Uiso 0.5 1 calc R . . A 2
 C104 C 0.6515(6) 0.5097(11) 0.6623(5) 0.257(15) Uani 0.5 1 d G U . A 2
 H104 H 0.662436 0.539971 0.688398 0.309 Uiso 0.5 1 calc R . . A 2
 C105 C 0.6198(6) 0.4523(11) 0.6553(5) 0.226(12) Uani 0.5 1 d G U . A 2
 H105 H 0.609482 0.444232 0.676819 0.272 Uiso 0.5 1 calc R . . A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ag1 O21 2.342(6) . ?
 Ag1 O22 2.403(5) 2_656 ?
 Ag1 O22 2.403(5) . ?
 Al1 O4 1.902(3) . ?
 Al1 O4 1.902(3) 2_656 ?
 Al1 O6 1.890(3) 2_656 ?
 Al1 O6 1.890(3) . ?
 Al1 O7 1.849(3) . ?
 Al1 O7 1.849(3) 2_656 ?
 Al2 O1 1.847(3) . ?
 Al2 O3 1.846(3) . ?
 Al2 O8 1.907(4) . ?
 Al2 O15 1.921(4) . ?
 Al2 O16 1.910(4) . ?
 Al2 O18 1.920(4) . ?
 Al3 O1 1.843(3) . ?
 Al3 O2 1.904(4) 2_656 ?
 Al3 O7 1.848(3) . ?
 Al3 O10 1.909(3) . ?
 Al3 O12 1.900(4) . ?
 Al3 O14 1.916(4) . ?
 Al4 O3 1.840(3) . ?
 Al4 O5 1.843(4) . ?
 Al4 O9 1.897(4) 2_656 ?
 Al4 O17 1.899(5) . ?
 Al4 O19 1.916(4) . ?
 Al4 O20 1.919(3) . ?
 Al5 O5 1.843(3) 2_656 ?
 Al5 O5 1.843(3) . ?
 Al5 O11 1.911(4) . ?
 Al5 O11 1.911(4) 2_656 ?
 Al5 O13 1.899(4) 2_656 ?
 Al5 O13 1.899(4) . ?
 O2 C1 1.253(6) . ?
 O4 C1 1.248(6) . ?
 O6 C2 1.261(6) . ?
 O8 C6 1.256(6) . ?
 O9 C5 1.246(7) . ?
 O10 C2 1.225(6) . ?
 O11 C8 1.230(7) . ?
 O12 C6 1.230(6) . ?
 O13 C5 1.252(7) . ?
 O14 C10 1.233(6) . ?
 O15 C10 1.249(6) . ?
 O16 C13 1.234(8) . ?
 O17 C13 1.244(8) . ?
 O18 C9 1.243(6) . ?
 O19 C9 1.257(6) . ?
 C1 C3 1.499(7) . ?
 O20 C8 1.269(7) . ?
 C2 C4 1.524(6) . ?
 C3 C7 1.428(9) . ?
 C3 C17 1.367(9) . ?
 C4 C12 1.357(8) . ?
 C4 C18 1.418(9) . ?
 C5 C16 1.489(9) . ?
 C6 C20 1.495(6) . ?
 C7 C31 1.421(9) . ?
 C7 C38 1.426(10) . ?
 C8 C14 1.488(7) . ?
 C9 C11 1.493(8) . ?
 C10 C81 1.490(8) . ?
 C11 C34 1.380(11) . ?
 C11 C53 1.334(10) . ?
 C12 C19 1.388(9) . ?
 O21 C15 1.256(7) . ?
 C13 C45 1.495(9) . ?
 C13 C96 1.695(12) . ?
 C14 C30 1.315(9) . ?
 C14 C33 1.453(11) . ?
 C15 O22 1.248(8) . ?
 C15 C59 1.476(7) . ?
 C16 C35 1.370(12) . ?
 C16 C40 1.384(12) . ?
 C17 C52 1.412(10) . ?
 C18 C61 1.431(11) . ?
 C18 C65 1.392(13) . ?
 C19 C41 1.287(13) . ?
 C20 C21 1.3900 . ?
 C20 C25 1.3900 . ?
 C21 C22 1.3900 . ?
 C22 C23 1.3900 . ?
 C23 C24 1.3900 . ?
 C24 C25 1.3900 . ?
 C24 C29 1.3900 . ?
 C25 C26 1.3900 . ?
 C26 C27 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 C29 1.3900 . ?
 C30 C36 1.447(10) . ?
 C31 C37 1.426(13) . ?
 C31 C63 1.404(14) . ?
 C32 C36 1.262(12) . ?
 C32 C39 1.367(13) . ?
 C33 C39 1.427(10) . ?
 C33 C70 1.400(13) . ?
 C34 C67 1.487(13) . ?
 C34 C73 1.396(15) . ?
 C35 C62 1.373(16) . ?
 C37 C52 1.308(13) . ?
 C38 C68 1.369(11) . ?
 C39 C74 1.421(16) . ?
 C40 C64 1.513(14) . ?
 C40 C77 1.309(16) . ?
 C41 C61 1.402(14) . ?
 C42 C43 1.3900 . ?
 C42 C47 1.3900 . ?
 C43 C44 1.3900 . ?
 C44 C45 1.3900 . ?
 C45 C46 1.3900 . ?
 C46 C47 1.3900 . ?
 C46 C51 1.3900 . ?
 C47 C48 1.3900 . ?
 C48 C49 1.3900 . ?
 C49 C50 1.3900 . ?
 C50 C51 1.3900 . ?
 C53 C66 1.398(12) . ?
 C54 C55 1.362(3) . ?
 C54 C59 1.363(3) . ?
 C55 C56 1.362(3) . ?
 C56 C57 1.365(3) . ?
 C57 C58 1.362(3) . ?
 C58 C59 1.364(3) . ?
 C60 C66 1.287(19) . ?
 C60 C67 1.336(19) . ?
 C61 C69 1.374(16) . ?
 C62 C88 1.246(19) . ?
 C63 C71 1.379(17) . ?
 C64 C88 1.291(17) . ?
 C64 C91 1.40(2) . ?
 C65 C75 1.293(14) . ?
 C67 C89 1.40(2) . ?
 C68 C71 1.417(16) . ?
 C69 C72 1.43(2) . ?
 C70 C94 1.392(15) . ?
 C72 C75 1.386(18) . ?
 C73 C93 1.478(17) . ?
 C74 C76 1.48(2) . ?
 C76 C94 1.312(19) . ?
 C77 C95 1.41(2) . ?
 C78 C79 1.3900 . ?
 C78 C83 1.3900 . ?
 C79 C80 1.3900 . ?
 C80 C81 1.3900 . ?
 C81 C82 1.3900 . ?
 C82 C83 1.3900 . ?
 C82 C87 1.3900 . ?
 C83 C84 1.3900 . ?
 C84 C85 1.3900 . ?
 C85 C86 1.3900 . ?
 C86 C87 1.3900 . ?
 C89 C92 1.39(3) . ?
 C90 C91 1.20(3) . ?
 C90 C95 1.54(3) . ?
 C92 C93 1.44(2) . ?
 C96 C97 1.3900 . ?
 C96 C101 1.3900 . ?
 C97 C98 1.3900 . ?
 C98 C99 1.3900 . ?
 C99 C100 1.3900 . ?
 C100 C101 1.3900 . ?
 C100 C105 1.3900 . ?
 C101 C102 1.3900 . ?
 C102 C103 1.3900 . ?
 C103 C104 1.3900 . ?
 C104 C105 1.3900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O21 Ag1 O22 151.9(3) . 2_656 ?
 O21 Ag1 O22 54.58(19) . . ?
 O22 Ag1 O22 142.5(3) 2_656 . ?
 O4 Al1 O4 177.9(2) . 2_656 ?
 O6 Al1 O4 86.17(15) 2_656 2_656 ?
 O6 Al1 O4 92.29(15) 2_656 . ?
 O6 Al1 O4 92.28(15) . 2_656 ?
 O6 Al1 O4 86.17(15) . . ?
 O6 Al1 O6 84.5(2) 2_656 . ?
 O7 Al1 O4 89.95(14) . . ?
 O7 Al1 O4 91.47(14) 2_656 . ?
 O7 Al1 O4 91.47(14) . 2_656 ?
 O7 Al1 O4 89.96(14) 2_656 2_656 ?
 O7 Al1 O6 174.86(15) 2_656 . ?
 O7 Al1 O6 91.06(13) . . ?
 O7 Al1 O6 91.06(13) 2_656 2_656 ?
 O7 Al1 O6 174.85(15) . 2_656 ?
 O7 Al1 O7 93.52(18) 2_656 . ?
 O1 Al2 O8 91.61(15) . . ?
 O1 Al2 O15 91.24(14) . . ?
 O1 Al2 O16 90.36(15) . . ?
 O1 Al2 O18 173.35(15) . . ?
 O3 Al2 O1 95.31(14) . . ?
 O3 Al2 O8 90.88(15) . . ?
 O3 Al2 O15 172.80(15) . . ?
 O3 Al2 O16 90.93(15) . . ?
 O3 Al2 O18 91.07(15) . . ?
 O8 Al2 O15 91.90(19) . . ?
 O8 Al2 O16 177.19(19) . . ?
 O8 Al2 O18 86.42(18) . . ?
 O16 Al2 O15 86.06(19) . . ?
 O16 Al2 O18 91.40(18) . . ?
 O18 Al2 O15 82.48(16) . . ?
 O1 Al3 O2 91.15(14) . 2_656 ?
 O1 Al3 O7 93.27(13) . . ?
 O1 Al3 O10 175.09(16) . . ?
 O1 Al3 O12 91.85(14) . . ?
 O1 Al3 O14 91.25(14) . . ?
 O2 Al3 O10 90.68(17) 2_656 . ?
 O2 Al3 O14 87.02(18) 2_656 . ?
 O7 Al3 O2 92.44(14) . 2_656 ?
 O7 Al3 O10 91.21(14) . . ?
 O7 Al3 O12 89.86(16) . . ?
 O7 Al3 O14 175.46(14) . . ?
 O10 Al3 O14 84.29(15) . . ?
 O12 Al3 O2 176.12(17) . 2_656 ?
 O12 Al3 O10 86.14(17) . . ?
 O12 Al3 O14 90.44(19) . . ?
 O3 Al4 O5 93.20(14) . . ?
 O3 Al4 O9 91.41(15) . 2_656 ?
 O3 Al4 O17 91.65(16) . . ?
 O3 Al4 O19 92.03(15) . . ?
 O3 Al4 O20 174.89(18) . . ?
 O5 Al4 O9 92.32(17) . 2_656 ?
 O5 Al4 O17 91.04(18) . . ?
 O5 Al4 O19 174.63(15) . . ?
 O5 Al4 O20 91.57(16) . . ?
 O9 Al4 O17 175.33(19) 2_656 . ?
 O9 Al4 O19 86.3(2) 2_656 . ?
 O9 Al4 O20 90.3(2) 2_656 . ?
 O17 Al4 O19 90.1(2) . . ?
 O17 Al4 O20 86.4(2) . . ?
 O19 Al4 O20 83.26(17) . . ?
 O5 Al5 O5 93.4(2) 2_656 . ?
 O5 Al5 O11 90.49(15) . . ?
 O5 Al5 O11 90.48(15) 2_656 2_656 ?
 O5 Al5 O11 176.09(17) . 2_656 ?
 O5 Al5 O11 176.09(17) 2_656 . ?
 O5 Al5 O13 93.40(15) 2_656 . ?
 O5 Al5 O13 90.27(16) . . ?
 O5 Al5 O13 93.40(16) . 2_656 ?
 O5 Al5 O13 90.27(16) 2_656 2_656 ?
 O11 Al5 O11 85.6(2) 2_656 . ?
 O13 Al5 O11 86.40(17) 2_656 2_656 ?
 O13 Al5 O11 89.68(17) 2_656 . ?
 O13 Al5 O11 89.68(17) . 2_656 ?
 O13 Al5 O11 86.40(17) . . ?
 O13 Al5 O13 174.7(2) . 2_656 ?
 Al3 O1 Al2 127.34(16) . . ?
 C1 O2 Al3 134.7(3) . 2_656 ?
 Al4 O3 Al2 127.17(18) . . ?
 C1 O4 Al1 135.6(3) . . ?
 Al4 O5 Al5 127.05(17) . . ?
 C2 O6 Al1 133.0(3) . . ?
 Al3 O7 Al1 126.74(16) . . ?
 C6 O8 Al2 133.0(3) . . ?
 C5 O9 Al4 135.9(4) . 2_656 ?
 C2 O10 Al3 132.6(3) . . ?
 C8 O11 Al5 135.6(3) . . ?
 C6 O12 Al3 134.5(3) . . ?
 C5 O13 Al5 132.3(4) . . ?
 C10 O14 Al3 133.1(3) . . ?
 C10 O15 Al2 132.9(3) . . ?
 C13 O16 Al2 135.5(4) . . ?
 C13 O17 Al4 133.0(4) . . ?
 C9 O18 Al2 132.5(3) . . ?
 C9 O19 Al4 133.3(3) . . ?
 O2 C1 C3 117.4(5) . . ?
 O4 C1 O2 123.2(4) . . ?
 O4 C1 C3 119.4(5) . . ?
 C8 O20 Al4 130.5(4) . . ?
 O6 C2 C4 114.3(4) . . ?
 O10 C2 O6 126.2(4) . . ?
 O10 C2 C4 119.5(5) . . ?
 C7 C3 C1 123.6(5) . . ?
 C17 C3 C1 117.0(5) . . ?
 C17 C3 C7 119.4(5) . . ?
 C12 C4 C2 117.7(5) . . ?
 C12 C4 C18 119.2(5) . . ?
 C18 C4 C2 122.9(5) . . ?
 O9 C5 O13 124.8(5) . . ?
 O9 C5 C16 117.3(6) . . ?
 O13 C5 C16 118.0(6) . . ?
 O8 C6 C20 120.7(5) . . ?
 O12 C6 O8 124.9(5) . . ?
 O12 C6 C20 114.4(4) . . ?
 C31 C7 C3 119.2(7) . . ?
 C31 C7 C38 115.5(6) . . ?
 C38 C7 C3 125.3(5) . . ?
 O11 C8 O20 126.1(5) . . ?
 O11 C8 C14 115.4(5) . . ?
 O20 C8 C14 118.5(6) . . ?
 O18 C9 O19 125.0(4) . . ?
 O18 C9 C11 118.3(5) . . ?
 O19 C9 C11 116.6(4) . . ?
 O14 C10 O15 126.8(5) . . ?
 O14 C10 C81 116.7(5) . . ?
 O15 C10 C81 116.5(5) . . ?
 C34 C11 C9 123.1(6) . . ?
 C53 C11 C9 118.4(7) . . ?
 C53 C11 C34 118.4(7) . . ?
 C4 C12 C19 122.0(7) . . ?
 C15 O21 Ag1 93.7(4) . . ?
 O16 C13 O17 123.9(5) . . ?
 O16 C13 C45 122.9(7) . . ?
 O16 C13 C96 98.9(7) . . ?
 O17 C13 C45 113.2(6) . . ?
 O17 C13 C96 137.2(7) . . ?
 C30 C14 C8 119.3(6) . . ?
 C30 C14 C33 118.9(5) . . ?
 C33 C14 C8 121.5(5) . . ?
 O21 C15 C59 119.8(5) . . ?
 O22 C15 O21 120.7(6) . . ?
 O22 C15 C59 119.4(5) . . ?
 C35 C16 C5 120.7(8) . . ?
 C35 C16 C40 114.5(8) . . ?
 C40 C16 C5 124.1(7) . . ?
 C15 O22 Ag1 91.0(4) . . ?
 C3 C17 C52 120.1(8) . . ?
 C4 C18 C61 116.3(7) . . ?
 C65 C18 C4 127.5(6) . . ?
 C65 C18 C61 116.1(8) . . ?
 C41 C19 C12 121.1(7) . . ?
 C21 C20 C6 113.3(3) . . ?
 C21 C20 C25 120.0 . . ?
 C25 C20 C6 126.7(3) . . ?
 C22 C21 C20 120.0 . . ?
 C23 C22 C21 120.0 . . ?
 C24 C23 C22 120.0 . . ?
 C23 C24 C25 120.0 . . ?
 C23 C24 C29 120.0 . . ?
 C25 C24 C29 120.0 . . ?
 C24 C25 C20 120.0 . . ?
 C26 C25 C20 120.0 . . ?
 C26 C25 C24 120.0 . . ?
 C25 C26 C27 120.0 . . ?
 C28 C27 C26 120.0 . . ?
 C27 C28 C29 120.0 . . ?
 C28 C29 C24 120.0 . . ?
 C14 C30 C36 121.4(7) . . ?
 C7 C31 C37 118.2(7) . . ?
 C63 C31 C7 120.8(9) . . ?
 C63 C31 C37 120.9(8) . . ?
 C36 C32 C39 120.8(7) . . ?
 C39 C33 C14 115.7(8) . . ?
 C70 C33 C14 126.0(7) . . ?
 C70 C33 C39 117.8(8) . . ?
 C11 C34 C67 116.6(9) . . ?
 C11 C34 C73 126.3(8) . . ?
 C73 C34 C67 117.0(10) . . ?
 C16 C35 C62 128.0(13) . . ?
 C32 C36 C30 121.0(8) . . ?
 C52 C37 C31 121.1(7) . . ?
 C68 C38 C7 124.1(7) . . ?
 C32 C39 C33 121.9(8) . . ?
 C32 C39 C74 118.9(9) . . ?
 C74 C39 C33 118.8(10) . . ?
 C16 C40 C64 118.4(10) . . ?
 C77 C40 C16 127.1(9) . . ?
 C77 C40 C64 114.1(11) . . ?
 C19 C41 C61 120.5(7) . . ?
 C43 C42 C47 120.0 . . ?
 C42 C43 C44 120.0 . . ?
 C43 C44 C45 120.0 . . ?
 C44 C45 C13 114.7(6) . . ?
 C46 C45 C13 125.2(6) . . ?
 C46 C45 C44 120.0 . . ?
 C45 C46 C47 120.0 . . ?
 C45 C46 C51 120.0 . . ?
 C47 C46 C51 120.0 . . ?
 C46 C47 C42 120.0 . . ?
 C48 C47 C42 120.0 . . ?
 C48 C47 C46 120.0 . . ?
 C47 C48 C49 120.0 . . ?
 C50 C49 C48 120.0 . . ?
 C49 C50 C51 120.0 . . ?
 C50 C51 C46 120.0 . . ?
 C37 C52 C17 122.0(8) . . ?
 C11 C53 C66 123.9(10) . . ?
 C55 C54 C59 119.9 . . ?
 C54 C55 C56 120.1 . . ?
 C55 C56 C57 120.0 . . ?
 C58 C57 C56 119.9 . . ?
 C57 C58 C59 120.0 . . ?
 C54 C59 C15 120.9(3) . . ?
 C54 C59 C58 120.0 . . ?
 C58 C59 C15 119.1(3) . . ?
 C66 C60 C67 122.9(10) . . ?
 C41 C61 C18 120.6(9) . . ?
 C69 C61 C18 122.2(11) . . ?
 C69 C61 C41 117.1(10) . . ?
 C88 C62 C35 111.0(15) . . ?
 C71 C63 C31 121.3(8) . . ?
 C88 C64 C40 112.6(13) . . ?
 C88 C64 C91 129.7(15) . . ?
 C91 C64 C40 117.7(14) . . ?
 C75 C65 C18 122.0(10) . . ?
 C60 C66 C53 118.6(11) . . ?
 C60 C67 C34 119.3(11) . . ?
 C60 C67 C89 120.7(12) . . ?
 C89 C67 C34 120.0(13) . . ?
 C38 C68 C71 118.5(10) . . ?
 C61 C69 C72 118.0(11) . . ?
 C94 C70 C33 121.1(10) . . ?
 C63 C71 C68 119.6(9) . . ?
 C75 C72 C69 117.5(14) . . ?
 C34 C73 C93 120.1(12) . . ?
 C39 C74 C76 119.3(11) . . ?
 C65 C75 C72 124.0(14) . . ?
 C94 C76 C74 118.3(12) . . ?
 C40 C77 C95 126.3(16) . . ?
 C79 C78 C83 120.0 . . ?
 C80 C79 C78 120.0 . . ?
 C79 C80 C81 120.0 . . ?
 C80 C81 C10 113.7(5) . . ?
 C80 C81 C82 120.0 . . ?
 C82 C81 C10 125.9(5) . . ?
 C81 C82 C87 120.0 . . ?
 C83 C82 C81 120.0 . . ?
 C83 C82 C87 120.0 . . ?
 C82 C83 C78 120.0 . . ?
 C84 C83 C78 120.0 . . ?
 C84 C83 C82 120.0 . . ?
 C85 C84 C83 120.0 . . ?
 C86 C85 C84 120.0 . . ?
 C85 C86 C87 120.0 . . ?
 C86 C87 C82 120.0 . . ?
 C62 C88 C64 134.8(17) . . ?
 C92 C89 C67 124.3(15) . . ?
 C91 C90 C95 115(2) . . ?
 C90 C91 C64 130(2) . . ?
 C89 C92 C93 115.4(17) . . ?
 C92 C93 C73 121.8(15) . . ?
 C76 C94 C70 122.2(15) . . ?
 C77 C95 C90 117(2) . . ?
 C97 C96 C13 124.9(7) . . ?
 C97 C96 C101 120.0 . . ?
 C101 C96 C13 113.4(7) . . ?
 C96 C97 C98 120.0 . . ?
 C99 C98 C97 120.0 . . ?
 C100 C99 C98 120.0 . . ?
 C99 C100 C105 120.0 . . ?
 C101 C100 C99 120.0 . . ?
 C101 C100 C105 120.0 . . ?
 C100 C101 C96 120.0 . . ?
 C100 C101 C102 120.0 . . ?
 C102 C101 C96 120.0 . . ?
 C103 C102 C101 120.0 . . ?
 C104 C103 C102 120.0 . . ?
 C103 C104 C105 120.0 . . ?
 C104 C105 C100 120.0 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.000 152.7 35.7 ?
 2 0.000 0.000 0.500 113.5 22.7 ?
 3 0.014 0.159 0.712 81.4 9.5 ?
 4 0.014 0.341 0.212 81.4 9.5 ?
 5 0.000 0.500 0.000 113.5 22.7 ?
 6 0.000 0.500 0.500 152.7 35.7 ?
 7 -0.014 0.659 0.788 81.4 9.4 ?
 8 -0.014 0.841 0.288 81.4 9.4 ?
 9 0.147 0.244 0.709 8.7 1.0 ?
 10 0.147 0.256 0.209 8.7 1.0 ?
 11 0.353 0.244 0.291 8.7 1.0 ?
 12 0.353 0.256 0.791 8.7 1.0 ?
 13 0.500 0.000 0.000 152.7 35.7 ?
 14 0.500 0.500 0.500 152.7 35.7 ?
 15 0.500 0.000 0.500 113.5 22.7 ?
 16 0.486 0.159 0.288 81.4 9.4 ?
 17 0.486 0.341 0.788 81.4 9.4 ?
 18 0.500 0.500 1.000 113.5 22.7 ?
 19 0.514 0.659 0.212 81.4 9.5 ?
 20 0.514 0.841 0.712 81.4 9.5 ?
 21 0.647 0.744 0.209 8.7 1.0 ?
 22 0.647 0.756 0.709 8.7 1.0 ?
 23 0.853 0.756 0.291 8.7 1.0 ?
 24 0.853 0.744 0.791 8.7 1.0 ?

