data_20201211_zc-1210
_audit_creation_date               2020-12-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6226)
;
_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           'C78 H45 N9 O12, 0.5(C4 H8 O2)'
_chemical_formula_sum              'C87 H0.12 N9 O18'
_chemical_formula_weight           1459.09
_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' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 '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'

_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                     37.8044(14)
_cell_length_b                     17.6961(5)
_cell_length_c                     32.1933(14)
_cell_angle_alpha                  90
_cell_angle_beta                   127.004(6)
_cell_angle_gamma                  90
_cell_volume                       17199.3(15)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      15089
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        71.9530
_cell_measurement_theta_min        2.8880
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.691
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.72010
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.127
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         ?
_exptl_crystal_F_000               5833
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0684
_diffrn_reflns_av_unetI/netI       0.0600
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.974
_diffrn_reflns_limit_h_max         47
_diffrn_reflns_limit_h_min         -45
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         36
_diffrn_reflns_limit_l_min         -40
_diffrn_reflns_number              62563
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.102
_diffrn_reflns_theta_min           2.876
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.99(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -45.00  -8.00   0.50    2.00    --    0.00 -77.00-159.00   74
  2  ω     92.00 132.00   0.50    4.00    --   94.60  77.00 -33.00   80
  3  ω     64.00 119.00   0.50    4.00    --   94.60 -77.00-159.00  110
  4  ω    -32.00  28.00   0.50    2.00    --    0.00 -82.00 -90.00  120
  5  ω    -63.00  -1.00   0.50    2.00    --    0.00 -38.00  90.00  124
  6  ω    -32.00  23.00   0.50    2.00    --    0.00 -82.00 -30.00  110
  7  ω     89.00 152.00   0.50    4.00    --   94.60  82.00  30.00  126
  8  ω      8.00  53.00   0.50    4.00    --   94.60 -61.00 120.00   90
  9  ω     61.00 101.00   0.50    4.00    --   94.60 -61.00 120.00   80
 10  ω     93.00 119.00   0.50    4.00    --   94.60  82.00  60.00   52
 11  ω    107.00 149.00   0.50    4.00    --   94.60  45.00 -30.00   84
 12  ω     10.00 118.00   0.50    4.00    --   94.60 -61.00-180.00  216
 13  ω     75.00 101.00   0.50    4.00    --   94.60  45.00 -30.00   52
 14  ω     85.00 180.00   0.50    4.00    --   94.60  30.00 -90.00  190
 15  ω    132.00 183.00   0.50    4.00    --   94.60  82.00  90.00  102
 16  ω     79.00 182.00   0.50    4.00    --   94.60  77.00 -60.00  206
 17  ω    108.00 176.00   0.50    4.00    --   94.60  82.00-120.00  136
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0213841000
_diffrn_orient_matrix_UB_12        0.0078984000
_diffrn_orient_matrix_UB_13        0.0281328000
_diffrn_orient_matrix_UB_21        0.0271434000
_diffrn_orient_matrix_UB_22        0.0723392000
_diffrn_orient_matrix_UB_23        0.0271084000
_diffrn_orient_matrix_UB_31        -0.0375127000
_diffrn_orient_matrix_UB_32        0.0478304000
_diffrn_orient_matrix_UB_33        -0.0453834000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  10295
_reflns_number_total               17018
_reflns_odcompleteness_completeness  99.75
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.980
_refine_diff_density_min           -0.714
_refine_diff_density_rms           0.246
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     2.648
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       838
_refine_ls_number_reflns           17018
_refine_ls_number_restraints       36
_refine_ls_R_factor_all            0.3109
_refine_ls_R_factor_gt             0.2742
_refine_ls_restrained_S_all        2.651
_refine_ls_shift/su_max            0.052
_refine_ls_shift/su_mean           0.009
_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            0.6104
_refine_ls_wR_factor_ref           0.6411
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C025) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C02V)
\\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C035) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O024(0.5) O02D(0.5) C02H(0.5) H02D(0.5) H02H(0.5) C02O(0.5)
 H02I(0.5) H02J(0.5) C02W(0.5) H02O(0.5) H02Q(0.5) C036(0.5) H03A(0.5) H03B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C02H(H02D,H02H), C02O(H02I,H02J), C02W(H02O,H02Q), C036(H03A,H03B)
4.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00Q(H00Q), C00R(H00R), C010(H010), C01S(H01S),
 C023(H023), C017(H017), C012(H012), C00Y(H00Y), C00U(H00U), C013(H013),
 C015(H015), C01B(H01B), C02A(H02A), C026(H026), C019(H019), C01K(H01K),
 C01M(H01M), C01W(H01W), C01O(H01O), C01G(H01G), C02L(H02L), C02N(H02N),
 C028(H028), C029(H029), C01R(H01R), C027(H027), C01Z(H01Z), C01V(H01V),
 C02E(H02E), C02G(H02G), C02M(H02M), C02U(H02U), C02B(H02B), C02K(H02K),
 C02F(H02F), C02C(H02C), C02P(H02P), C02T(H02T), C6(H6), C035(H035), C037(H037),
  C2(H2), C1(H1)
4.c Fitted hexagon refined as free rotating group:
 C010(C00E,C01S,C023,C014,C017), C012(C00Y,C00H,C00U,C013,C00L), C01B(C01C,
 C02A,C026,C01A,C019), C01M(C01W,C01L,C01O,C01G,C01E), C01N(C02L,C02N,C021,C028,
 C029), C01R(C01U,C027,C01Z,C01F,C01V), C02G(C01T,C02M,C02U,C022,C02B),
 C02K(C016,C02F,C02C,C01Y,C02P), C6(C025,C035,C037,C02V,C2)
;
_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
 O001 O 0.32851(18) 0.0656(3) 0.2616(2) 0.0843(15) Uani 1 1 d . . . . .
 O002 O 0.45210(16) 0.1815(3) 0.2972(2) 0.0823(15) Uani 1 1 d . . . . .
 O003 O 0.54392(19) 0.1952(4) 0.7306(2) 0.0935(17) Uani 1 1 d . . . . .
 O004 O 0.2562(2) 0.6817(4) 0.3376(2) 0.102(2) Uani 1 1 d . . . . .
 O005 O 0.3830(3) -0.0070(4) 0.1774(3) 0.110(2) Uani 1 1 d . . . . .
 O006 O 0.1381(2) 0.7662(4) 0.3244(3) 0.116(2) Uani 1 1 d . . . . .
 N007 N 0.3906(2) 0.1246(4) 0.2825(3) 0.0805(17) Uani 1 1 d . . . . .
 O008 O 0.67200(17) 0.2729(5) 0.8761(2) 0.116(3) Uani 1 1 d . . . . .
 O009 O 0.6044(2) 0.4190(5) 0.7294(2) 0.126(3) Uani 1 1 d . . . . .
 O00A O 0.2120(2) 0.5612(4) 0.4247(3) 0.112(2) Uani 1 1 d . . . . .
 N00B N 0.4205(2) 0.0875(4) 0.2373(3) 0.0857(19) Uani 1 1 d . . . . .
 N00C N 0.6084(2) 0.2329(5) 0.8034(3) 0.096(2) Uani 1 1 d . . . . .
 N00D N 0.5720(2) 0.3062(5) 0.7269(3) 0.087(2) Uani 1 1 d . . . . .
 N00F N 0.3546(3) 0.0279(4) 0.2182(3) 0.092(2) Uani 1 1 d . . . . .
 C00G C 0.4394(2) 0.3764(4) 0.4268(3) 0.0675(17) Uani 1 1 d . . . . .
 C00I C 0.3549(2) 0.2347(4) 0.4284(3) 0.0660(16) Uani 1 1 d . . . . .
 C00J C 0.4023(2) 0.4249(4) 0.4036(3) 0.0634(15) Uani 1 1 d . . . . .
 H00J H 0.380122 0.423267 0.367863 0.076 Uiso 1 1 calc R U . . .
 C00K C 0.3916(2) 0.2165(5) 0.4799(3) 0.0740(19) Uani 1 1 d . . . . .
 H00K H 0.412019 0.180351 0.485738 0.089 Uiso 1 1 calc R U . . .
 N00M N 0.2377(3) 0.6201(5) 0.3848(3) 0.102(3) Uani 1 1 d . . . . .
 C00N C 0.4688(2) 0.4281(4) 0.5106(3) 0.0684(17) Uani 1 1 d . . . . .
 C00O C 0.3994(2) 0.4757(4) 0.4350(3) 0.0661(16) Uani 1 1 d . . . . .
 N00P N 0.6398(2) 0.3502(6) 0.8029(3) 0.111(3) Uani 1 1 d . . . . .
 C00Q C 0.3264(2) 0.2916(4) 0.4203(3) 0.0727(19) Uani 1 1 d . . . . .
 H00Q H 0.303376 0.305636 0.386490 0.087 Uiso 1 1 calc R U . . .
 C00R C 0.4713(2) 0.3796(4) 0.4792(3) 0.0719(18) Uani 1 1 d . . . . .
 H00R H 0.495777 0.347895 0.494317 0.086 Uiso 1 1 calc R U . . .
 N00S N 0.1745(3) 0.6637(5) 0.3777(3) 0.100(2) Uani 1 1 d . . . . .
 N00T N 0.1958(3) 0.7227(5) 0.3287(3) 0.103(2) Uani 1 1 d . . . . .
 O00V O 0.8593(4) 0.4470(7) 0.9962(4) 0.162(5) Uani 1 1 d . . . . .
 C00W C 0.3605(3) 0.0748(5) 0.2551(3) 0.083(2) Uani 1 1 d . . . . .
 C00X C 0.3972(2) 0.2536(5) 0.5226(3) 0.078(2) Uani 1 1 d . . . . .
 C00Z C 0.3316(2) 0.3284(5) 0.4619(3) 0.077(2) Uani 1 1 d . . . . .
 C010 C 0.42870(16) 0.3495(2) 0.34392(19) 0.078(2) Uani 1 1 d G . . . .
 H010 H 0.417176 0.397873 0.332302 0.094 Uiso 1 1 calc R U . . .
 C00E C 0.44273(16) 0.3258(2) 0.39284(17) 0.0671(16) Uani 1 1 d G . . . .
 C01S C 0.4600(2) 0.2536(3) 0.41020(16) 0.095(3) Uani 1 1 d G . . . .
 H01S H 0.469342 0.237761 0.442934 0.114 Uiso 1 1 calc R U . . .
 C023 C 0.4631(2) 0.2051(2) 0.3786(2) 0.106(3) Uani 1 1 d G . . . .
 H023 H 0.474655 0.156746 0.390250 0.127 Uiso 1 1 calc R U . . .
 C014 C 0.44910(17) 0.2288(3) 0.3297(2) 0.076(2) Uani 1 1 d G . . . .
 C017 C 0.43188(17) 0.3010(3) 0.31235(16) 0.080(2) Uani 1 1 d G . . . .
 H017 H 0.422489 0.316856 0.279618 0.096 Uiso 1 1 calc R U . . .
 C011 C 0.4192(2) 0.1311(4) 0.2718(3) 0.077(2) Uani 1 1 d . . . . .
 C012 C 0.32489(17) 0.1853(3) 0.29652(15) 0.082(2) Uani 1 1 d G . . . .
 H012 H 0.314213 0.209369 0.265334 0.098 Uiso 1 1 calc R U . . .
 C00Y C 0.33122(17) 0.2260(2) 0.33742(18) 0.0767(19) Uani 1 1 d G . . . .
 H00Y H 0.324769 0.277382 0.333603 0.092 Uiso 1 1 calc R U . . .
 C00H C 0.34718(15) 0.1900(3) 0.38403(15) 0.0675(17) Uani 1 1 d G . . . .
 C00U C 0.35682(16) 0.1132(3) 0.38973(16) 0.078(2) Uani 1 1 d G . . . .
 H00U H 0.367496 0.089089 0.420914 0.093 Uiso 1 1 calc R U . . .
 C013 C 0.35049(17) 0.0724(2) 0.3488(2) 0.079(2) Uani 1 1 d G . . . .
 H013 H 0.356941 0.021075 0.352646 0.095 Uiso 1 1 calc R U . . .
 C00L C 0.33453(17) 0.1085(3) 0.30222(17) 0.077(2) Uani 1 1 d G . . . .
 C015 C 0.4325(2) 0.4767(4) 0.4880(3) 0.0702(17) Uani 1 1 d . . . . .
 H015 H 0.430528 0.510001 0.508925 0.084 Uiso 1 1 calc R U . . .
 C018 C 0.5768(3) 0.2497(6) 0.7542(3) 0.088(2) Uani 1 1 d . . . . .
 C01B C 0.47711(14) 0.2209(4) 0.58795(15) 0.0745(19) Uani 1 1 d G . . . .
 H01B H 0.480376 0.220626 0.561535 0.089 Uiso 1 1 calc R U . . .
 C01C C 0.43581(13) 0.2346(4) 0.57630(15) 0.098(3) Uani 1 1 d G . . . .
 C02A C 0.43092(15) 0.2350(5) 0.6158(2) 0.127(5) Uani 1 1 d G . . . .
 H02A H 0.403292 0.244127 0.607987 0.152 Uiso 1 1 calc R U . . .
 C026 C 0.46733(19) 0.2216(5) 0.66690(18) 0.130(5) Uani 1 1 d G . . . .
 H026 H 0.464057 0.221849 0.693314 0.156 Uiso 1 1 calc R U . . .
 C01A C 0.50862(15) 0.2079(4) 0.67855(14) 0.092(3) Uani 1 1 d G . . . .
 C019 C 0.51351(12) 0.2075(4) 0.63907(17) 0.080(2) Uani 1 1 d G . . . .
 H019 H 0.541143 0.198348 0.646864 0.096 Uiso 1 1 calc R U . . .
 O01D O 0.0638(2) 0.8597(6) 0.4506(4) 0.157(4) Uani 1 1 d . . . . .
 C01H C 0.3866(4) 0.0382(5) 0.2127(4) 0.098(3) Uani 1 1 d . . . . .
 C01I C 0.2292(3) 0.6745(6) 0.3502(4) 0.097(3) Uani 1 1 d . . . . .
 C01J C 0.6388(3) 0.2852(8) 0.8249(3) 0.108(4) Uani 1 1 d . . . . .
 C01K C 0.3676(3) 0.3083(6) 0.5118(3) 0.092(3) Uani 1 1 d . . . . .
 H01K H 0.371621 0.333859 0.539625 0.110 Uiso 1 1 calc R U . . .
 C01M C 0.31919(16) 0.5064(3) 0.3665(2) 0.083(2) Uani 1 1 d G . . . .
 H01M H 0.314658 0.457271 0.354059 0.100 Uiso 1 1 calc R U . . .
 C01W C 0.28425(13) 0.5576(3) 0.34210(18) 0.097(3) Uani 1 1 d G . . . .
 H01W H 0.256350 0.542662 0.313305 0.116 Uiso 1 1 calc R U . . .
 C01L C 0.29102(16) 0.6311(3) 0.3607(2) 0.094(3) Uani 1 1 d G . . . .
 C01O C 0.33272(19) 0.6535(3) 0.4038(2) 0.095(3) Uani 1 1 d G . . . .
 H01O H 0.337245 0.702630 0.416227 0.114 Uiso 1 1 calc R U . . .
 C01G C 0.36765(14) 0.6023(3) 0.42818(18) 0.090(2) Uani 1 1 d G . . . .
 H01G H 0.395554 0.617241 0.456982 0.108 Uiso 1 1 calc R U . . .
 C01E C 0.36089(14) 0.5288(3) 0.40956(18) 0.0749(19) Uani 1 1 d G . . . .
 C01N C 0.71122(16) 0.3147(5) 0.9051(2) 0.105(3) Uani 1 1 d G . . . .
 C02L C 0.7286(2) 0.3259(6) 0.9569(2) 0.135(5) Uani 1 1 d G . . . .
 H02L H 0.712924 0.309935 0.969051 0.162 Uiso 1 1 calc R U . . .
 C02N C 0.7695(2) 0.3609(6) 0.99054(17) 0.183(8) Uani 1 1 d G . . . .
 H02N H 0.781174 0.368440 1.025199 0.219 Uiso 1 1 calc R U . . .
 C021 C 0.79300(18) 0.3848(5) 0.9724(2) 0.137(5) Uani 1 1 d G . . . .
 C028 C 0.77559(16) 0.3736(5) 0.9206(2) 0.118(4) Uani 1 1 d G . . . .
 H028 H 0.791299 0.389515 0.908438 0.142 Uiso 1 1 calc R U . . .
 C029 C 0.73470(17) 0.3385(5) 0.88695(16) 0.110(4) Uani 1 1 d G . . . .
 H029 H 0.723049 0.331009 0.852290 0.132 Uiso 1 1 calc R U . . .
 C01P C 0.6061(2) 0.3561(6) 0.7550(3) 0.092(3) Uani 1 1 d . . . . .
 C01Q C 0.1705(3) 0.7140(6) 0.3444(4) 0.103(3) Uani 1 1 d . . . . .
 C01R C 0.22589(14) 0.4385(4) 0.4034(2) 0.100(3) Uani 1 1 d G . . . .
 H01R H 0.195926 0.433806 0.376041 0.120 Uiso 1 1 calc R U . . .
 C01U C 0.24122(19) 0.5019(3) 0.4353(2) 0.102(3) Uani 1 1 d G . . . .
 C027 C 0.2860(2) 0.5089(3) 0.4762(2) 0.115(4) Uani 1 1 d G . . . .
 H027 H 0.296260 0.551313 0.497497 0.138 Uiso 1 1 calc R U . . .
 C01Z C 0.31547(15) 0.4525(4) 0.4852(2) 0.108(3) Uani 1 1 d G . . . .
 H01Z H 0.345438 0.457187 0.512520 0.129 Uiso 1 1 calc R U . . .
 C01F C 0.30015(16) 0.3891(3) 0.4533(2) 0.091(3) Uani 1 1 d G . . . .
 C01V C 0.25536(17) 0.3821(3) 0.4124(2) 0.089(3) Uani 1 1 d G . . . .
 H01V H 0.245105 0.339679 0.391065 0.107 Uiso 1 1 calc R U . . .
 C01X C 0.2088(4) 0.6159(6) 0.3945(3) 0.105(3) Uani 1 1 d . . . . .
 O024 O 0.2240(4) 0.3213(7) 0.2845(5) 0.100(4) Uani 0.5 1 d . . P . .
 O02D O 0.1347(4) 0.2913(8) 0.2025(6) 0.118(5) Uani 0.5 1 d . . P . .
 C02E C 0.0503(3) 0.8331(11) 0.4111(7) 0.180(8) Uani 1 1 d . . . . .
 H02E H 0.019977 0.824355 0.389549 0.216 Uiso 1 1 calc R U . . .
 C02G C 0.14069(16) 0.8125(5) 0.3973(3) 0.119(4) Uani 1 1 d G . . . .
 H02G H 0.170656 0.824057 0.416326 0.142 Uiso 1 1 calc R U . . .
 C01T C 0.1187(2) 0.7797(5) 0.3484(3) 0.104(3) Uani 1 1 d G . . . .
 C02M C 0.0739(2) 0.7624(6) 0.3199(3) 0.143(5) Uani 1 1 d G . . . .
 H02M H 0.059180 0.740434 0.287156 0.171 Uiso 1 1 calc R U . . .
 C02U C 0.05111(17) 0.7780(6) 0.3403(3) 0.186(9) Uani 1 1 d G . . . .
 H02U H 0.021139 0.766482 0.321226 0.223 Uiso 1 1 calc R U . . .
 C022 C 0.0731(2) 0.8109(5) 0.3892(3) 0.109(3) Uani 1 1 d G . . . .
 C02B C 0.11790(19) 0.8281(5) 0.4177(2) 0.122(4) Uani 1 1 d G . . . .
 H02B H 0.132615 0.850105 0.450398 0.147 Uiso 1 1 calc R U . . .
 C02H C 0.1860(8) 0.3579(10) 0.2735(6) 0.122(9) Uani 0.5 1 d . . P . .
 H02D H 0.195153 0.408238 0.288249 0.147 Uiso 0.5 1 calc R U P . .
 H02H H 0.177734 0.331428 0.292849 0.147 Uiso 0.5 1 calc R U P . .
 C02K C 0.54555(19) 0.3996(6) 0.5882(2) 0.146(6) Uani 1 1 d G . . . .
 H02K H 0.550378 0.380539 0.565127 0.175 Uiso 1 1 calc R U . . .
 C016 C 0.50465(15) 0.4305(4) 0.56958(15) 0.0755(19) Uani 1 1 d G . . . .
 C02F C 0.49743(18) 0.4591(4) 0.6041(2) 0.151(6) Uani 1 1 d G . . . .
 H02F H 0.470071 0.479735 0.591646 0.181 Uiso 1 1 calc R U . . .
 C02C C 0.5311(2) 0.4567(5) 0.65735(19) 0.137(5) Uani 1 1 d G . . . .
 H02C H 0.526276 0.475761 0.680466 0.165 Uiso 1 1 calc R U . . .
 C01Y C 0.57200(18) 0.4258(5) 0.67601(16) 0.107(3) Uani 1 1 d G . . . .
 C02P C 0.57922(16) 0.3972(6) 0.6415(2) 0.182(8) Uani 1 1 d G . . . .
 H02P H 0.606584 0.376565 0.653949 0.219 Uiso 1 1 calc R U . . .
 C02O C 0.1466(5) 0.3666(9) 0.2218(7) 0.089(5) Uani 0.5 1 d . . P . .
 H02I H 0.123427 0.390367 0.221713 0.107 Uiso 0.5 1 calc R U P . .
 H02J H 0.152039 0.396789 0.201032 0.107 Uiso 0.5 1 calc R U P . .
 O02S O 0.5526(7) -0.0144(13) 0.1695(9) 0.299(12) Uani 1 1 d . . . . .
 C02T C 0.5060(7) 0.0052(9) 0.1229(11) 0.191(9) Uani 1 1 d . . . . .
 H02T H 0.494719 0.017404 0.088887 0.229 Uiso 1 1 calc R U . . .
 C02W C 0.2021(9) 0.2436(10) 0.2508(9) 0.115(7) Uani 0.5 1 d . . P . .
 H02O H 0.224430 0.214734 0.251703 0.138 Uiso 0.5 1 calc R U P . .
 H02Q H 0.190946 0.212894 0.265456 0.138 Uiso 0.5 1 calc R U P . .
 C036 C 0.1687(7) 0.2622(19) 0.2010(9) 0.146(11) Uani 0.5 1 d . . P . .
 H03A H 0.158400 0.218069 0.178719 0.175 Uiso 0.5 1 calc R U P . .
 H03B H 0.178328 0.299953 0.187940 0.175 Uiso 0.5 1 calc R U P . .
 C6 C 0.4072(2) 0.0186(6) 0.1229(3) 0.186(7) Uani 1 1 d G U . . .
 H6 H 0.378163 0.033133 0.097142 0.223 Uiso 1 1 calc R U . . .
 C025 C 0.4197(3) -0.0047(5) 0.1712(4) 0.118(3) Uani 1 1 d G U . . .
 C035 C 0.4631(3) -0.0264(5) 0.2096(3) 0.140(4) Uani 1 1 d G U . . .
 H035 H 0.471438 -0.041980 0.241958 0.169 Uiso 1 1 calc R U . . .
 C037 C 0.4942(3) -0.0249(6) 0.1997(3) 0.137(4) Uani 1 1 d G U . . .
 H037 H 0.523282 -0.039436 0.225426 0.165 Uiso 1 1 calc R U . . .
 C02V C 0.4818(3) -0.0016(6) 0.1514(4) 0.136(4) Uani 1 1 d G U . . .
 C2 C 0.4383(3) 0.0201(6) 0.1129(3) 0.131(4) Uani 1 1 d G U . . .
 H2 H 0.430008 0.035678 0.080610 0.158 Uiso 1 1 calc R U . . .
 C1 C 0.8378(6) 0.4172(12) 1.0079(5) 0.151(7) Uani 1 1 d . . . . .
 H1 H 0.850952 0.414223 1.043263 0.182 Uiso 1 1 calc R U . . .


_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
 O001 C00W 1.354(9) . ?
 O001 C00L 1.407(6) . ?
 O002 C014 1.398(6) . ?
 O002 C011 1.337(9) . ?
 O003 C018 1.384(12) . ?
 O003 C01A 1.395(6) . ?
 O004 C01I 1.310(11) . ?
 O004 C01L 1.382(6) . ?
 O005 C01H 1.329(10) . ?
 O005 C025 1.513(9) . ?
 O006 C01Q 1.347(9) . ?
 O006 C01T 1.369(8) . ?
 N007 C00W 1.282(10) . ?
 N007 C011 1.323(10) . ?
 O008 C01J 1.360(9) . ?
 O008 C01N 1.397(9) . ?
 O009 C01P 1.362(12) . ?
 O009 C01Y 1.392(7) . ?
 O00A C01U 1.407(6) . ?
 O00A C01X 1.324(12) . ?
 N00B C011 1.379(10) . ?
 N00B C01H 1.347(10) . ?
 N00C C018 1.322(10) . ?
 N00C C01J 1.303(15) . ?
 N00D C018 1.271(11) . ?
 N00D C01P 1.363(12) . ?
 N00F C00W 1.352(11) . ?
 N00F C01H 1.338(10) . ?
 C00G C00J 1.413(9) . ?
 C00G C00R 1.364(10) . ?
 C00G C00E 1.475(8) . ?
 C00I C00K 1.417(9) . ?
 C00I C00Q 1.379(10) . ?
 C00I C00H 1.501(8) . ?
 C00J H00J 0.9300 . ?
 C00J C00O 1.409(9) . ?
 C00K H00K 0.9300 . ?
 C00K C00X 1.420(11) . ?
 N00M C01I 1.358(12) . ?
 N00M C01X 1.305(13) . ?
 C00N C00R 1.373(11) . ?
 C00N C015 1.396(10) . ?
 C00N C016 1.531(8) . ?
 C00O C015 1.381(10) . ?
 C00O C01E 1.495(7) . ?
 N00P C01J 1.361(15) . ?
 N00P C01P 1.283(11) . ?
 C00Q H00Q 0.9300 . ?
 C00Q C00Z 1.391(11) . ?
 C00R H00R 0.9300 . ?
 N00S C01Q 1.329(12) . ?
 N00S C01X 1.360(10) . ?
 N00T C01I 1.323(10) . ?
 N00T C01Q 1.335(13) . ?
 O00V C1 1.20(2) . ?
 C00X C01C 1.482(8) . ?
 C00X C01K 1.356(11) . ?
 C00Z C01K 1.389(10) . ?
 C00Z C01F 1.501(8) . ?
 C010 H010 0.9300 . ?
 C010 C00E 1.3900 . ?
 C010 C017 1.3900 . ?
 C00E C01S 1.3900 . ?
 C01S H01S 0.9300 . ?
 C01S C023 1.3900 . ?
 C023 H023 0.9300 . ?
 C023 C014 1.3900 . ?
 C014 C017 1.3900 . ?
 C017 H017 0.9300 . ?
 C012 H012 0.9300 . ?
 C012 C00Y 1.3900 . ?
 C012 C00L 1.3900 . ?
 C00Y H00Y 0.9300 . ?
 C00Y C00H 1.3900 . ?
 C00H C00U 1.3900 . ?
 C00U H00U 0.9300 . ?
 C00U C013 1.3900 . ?
 C013 H013 0.9300 . ?
 C013 C00L 1.3900 . ?
 C015 H015 0.9300 . ?
 C01B H01B 0.9300 . ?
 C01B C01C 1.3900 . ?
 C01B C019 1.3900 . ?
 C01C C02A 1.3900 . ?
 C02A H02A 0.9300 . ?
 C02A C026 1.3900 . ?
 C026 H026 0.9300 . ?
 C026 C01A 1.3900 . ?
 C01A C019 1.3900 . ?
 C019 H019 0.9300 . ?
 O01D C02E 1.148(14) . ?
 C01K H01K 0.9300 . ?
 C01M H01M 0.9300 . ?
 C01M C01W 1.3900 . ?
 C01M C01E 1.3900 . ?
 C01W H01W 0.9300 . ?
 C01W C01L 1.3900 . ?
 C01L C01O 1.3900 . ?
 C01O H01O 0.9300 . ?
 C01O C01G 1.3900 . ?
 C01G H01G 0.9300 . ?
 C01G C01E 1.3900 . ?
 C01N C02L 1.3900 . ?
 C01N C029 1.3900 . ?
 C02L H02L 0.9300 . ?
 C02L C02N 1.3900 . ?
 C02N H02N 0.9300 . ?
 C02N C021 1.3900 . ?
 C021 C028 1.3900 . ?
 C021 C1 1.47(2) . ?
 C028 H028 0.9300 . ?
 C028 C029 1.3900 . ?
 C029 H029 0.9300 . ?
 C01R H01R 0.9300 . ?
 C01R C01U 1.3900 . ?
 C01R C01V 1.3900 . ?
 C01U C027 1.3900 . ?
 C027 H027 0.9300 . ?
 C027 C01Z 1.3900 . ?
 C01Z H01Z 0.9300 . ?
 C01Z C01F 1.3900 . ?
 C01F C01V 1.3900 . ?
 C01V H01V 0.9300 . ?
 O024 C02H 1.41(2) . ?
 O024 C02W 1.63(2) . ?
 O02D C02O 1.42(2) . ?
 O02D C036 1.41(2) . ?
 C02E H02E 0.9300 . ?
 C02E C022 1.457(14) . ?
 C02G H02G 0.9300 . ?
 C02G C01T 1.3900 . ?
 C02G C02B 1.3900 . ?
 C01T C02M 1.3900 . ?
 C02M H02M 0.9300 . ?
 C02M C02U 1.3900 . ?
 C02U H02U 0.9300 . ?
 C02U C022 1.3900 . ?
 C022 C02B 1.3900 . ?
 C02B H02B 0.9300 . ?
 C02H H02D 0.9700 . ?
 C02H H02H 0.9700 . ?
 C02H C02O 1.42(2) . ?
 C02K H02K 0.9300 . ?
 C02K C016 1.3900 . ?
 C02K C02P 1.3900 . ?
 C016 C02F 1.3900 . ?
 C02F H02F 0.9300 . ?
 C02F C02C 1.3900 . ?
 C02C H02C 0.9300 . ?
 C02C C01Y 1.3900 . ?
 C01Y C02P 1.3900 . ?
 C02P H02P 0.9300 . ?
 C02O H02I 0.9700 . ?
 C02O H02J 0.9700 . ?
 O02S C02T 1.51(3) . ?
 C02T H02T 0.9300 . ?
 C02T C02V 1.65(2) . ?
 C02W H02O 0.9700 . ?
 C02W H02Q 0.9700 . ?
 C02W C036 1.35(3) . ?
 C036 H03A 0.9700 . ?
 C036 H03B 0.9700 . ?
 C6 H6 0.9300 . ?
 C6 C025 1.3900 . ?
 C6 C2 1.3900 . ?
 C025 C035 1.3900 . ?
 C035 H035 0.9300 . ?
 C035 C037 1.3900 . ?
 C037 H037 0.9300 . ?
 C037 C02V 1.3900 . ?
 C02V C2 1.3900 . ?
 C2 H2 0.9300 . ?
 C1 H1 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
 C00W O001 C00L 114.8(5) . . ?
 C011 O002 C014 113.0(5) . . ?
 C018 O003 C01A 116.2(6) . . ?
 C01I O004 C01L 115.9(6) . . ?
 C01H O005 C025 117.8(6) . . ?
 C01Q O006 C01T 119.4(8) . . ?
 C00W N007 C011 114.0(7) . . ?
 C01J O008 C01N 124.0(8) . . ?
 C01P O009 C01Y 120.3(7) . . ?
 C01X O00A C01U 115.8(7) . . ?
 C01H N00B C011 110.6(6) . . ?
 C01J N00C C018 110.4(8) . . ?
 C018 N00D C01P 111.5(7) . . ?
 C01H N00F C00W 110.4(7) . . ?
 C00J C00G C00E 118.5(6) . . ?
 C00R C00G C00J 119.1(7) . . ?
 C00R C00G C00E 122.4(6) . . ?
 C00K C00I C00H 119.1(6) . . ?
 C00Q C00I C00K 119.4(7) . . ?
 C00Q C00I C00H 121.5(6) . . ?
 C00G C00J H00J 120.3 . . ?
 C00O C00J C00G 119.4(6) . . ?
 C00O C00J H00J 120.3 . . ?
 C00I C00K H00K 120.1 . . ?
 C00I C00K C00X 119.8(6) . . ?
 C00X C00K H00K 120.1 . . ?
 C01X N00M C01I 114.8(7) . . ?
 C00R C00N C015 118.9(7) . . ?
 C00R C00N C016 121.8(6) . . ?
 C015 C00N C016 119.3(6) . . ?
 C00J C00O C01E 118.6(6) . . ?
 C015 C00O C00J 119.4(6) . . ?
 C015 C00O C01E 121.9(6) . . ?
 C01P N00P C01J 112.1(9) . . ?
 C00I C00Q H00Q 119.4 . . ?
 C00I C00Q C00Z 121.1(6) . . ?
 C00Z C00Q H00Q 119.4 . . ?
 C00G C00R C00N 122.4(7) . . ?
 C00G C00R H00R 118.8 . . ?
 C00N C00R H00R 118.8 . . ?
 C01Q N00S C01X 110.9(8) . . ?
 C01I N00T C01Q 113.9(8) . . ?
 N007 C00W O001 118.8(7) . . ?
 N007 C00W N00F 129.5(7) . . ?
 N00F C00W O001 111.7(7) . . ?
 C00K C00X C01C 119.4(6) . . ?
 C01K C00X C00K 117.6(7) . . ?
 C01K C00X C01C 122.8(7) . . ?
 C00Q C00Z C01F 121.4(6) . . ?
 C01K C00Z C00Q 117.8(6) . . ?
 C01K C00Z C01F 120.8(7) . . ?
 C00E C010 H010 120.0 . . ?
 C00E C010 C017 120.0 . . ?
 C017 C010 H010 120.0 . . ?
 C010 C00E C00G 120.8(4) . . ?
 C01S C00E C00G 119.2(4) . . ?
 C01S C00E C010 120.0 . . ?
 C00E C01S H01S 120.0 . . ?
 C00E C01S C023 120.0 . . ?
 C023 C01S H01S 120.0 . . ?
 C01S C023 H023 120.0 . . ?
 C014 C023 C01S 120.0 . . ?
 C014 C023 H023 120.0 . . ?
 C023 C014 O002 121.4(4) . . ?
 C023 C014 C017 120.0 . . ?
 C017 C014 O002 118.6(4) . . ?
 C010 C017 H017 120.0 . . ?
 C014 C017 C010 120.0 . . ?
 C014 C017 H017 120.0 . . ?
 O002 C011 N00B 113.1(6) . . ?
 N007 C011 O002 120.4(7) . . ?
 N007 C011 N00B 126.4(7) . . ?
 C00Y C012 H012 120.0 . . ?
 C00Y C012 C00L 120.0 . . ?
 C00L C012 H012 120.0 . . ?
 C012 C00Y H00Y 120.0 . . ?
 C012 C00Y C00H 120.0 . . ?
 C00H C00Y H00Y 120.0 . . ?
 C00Y C00H C00I 119.7(4) . . ?
 C00Y C00H C00U 120.0 . . ?
 C00U C00H C00I 120.3(4) . . ?
 C00H C00U H00U 120.0 . . ?
 C00H C00U C013 120.0 . . ?
 C013 C00U H00U 120.0 . . ?
 C00U C013 H013 120.0 . . ?
 C00L C013 C00U 120.0 . . ?
 C00L C013 H013 120.0 . . ?
 C012 C00L O001 121.4(4) . . ?
 C013 C00L O001 118.6(4) . . ?
 C013 C00L C012 120.0 . . ?
 C00N C015 H015 119.6 . . ?
 C00O C015 C00N 120.8(7) . . ?
 C00O C015 H015 119.6 . . ?
 N00C C018 O003 111.6(8) . . ?
 N00D C018 O003 117.4(7) . . ?
 N00D C018 N00C 131.0(10) . . ?
 C01C C01B H01B 120.0 . . ?
 C01C C01B C019 120.0 . . ?
 C019 C01B H01B 120.0 . . ?
 C01B C01C C00X 120.9(4) . . ?
 C02A C01C C00X 119.0(4) . . ?
 C02A C01C C01B 120.0 . . ?
 C01C C02A H02A 120.0 . . ?
 C026 C02A C01C 120.0 . . ?
 C026 C02A H02A 120.0 . . ?
 C02A C026 H026 120.0 . . ?
 C02A C026 C01A 120.0 . . ?
 C01A C026 H026 120.0 . . ?
 C026 C01A O003 117.4(4) . . ?
 C019 C01A O003 122.6(4) . . ?
 C019 C01A C026 120.0 . . ?
 C01B C019 H019 120.0 . . ?
 C01A C019 C01B 120.0 . . ?
 C01A C019 H019 120.0 . . ?
 O005 C01H N00B 117.6(7) . . ?
 O005 C01H N00F 113.5(7) . . ?
 N00F C01H N00B 128.9(8) . . ?
 O004 C01I N00M 118.7(7) . . ?
 O004 C01I N00T 116.8(8) . . ?
 N00T C01I N00M 124.4(9) . . ?
 N00C C01J O008 113.8(10) . . ?
 N00C C01J N00P 128.0(8) . . ?
 N00P C01J O008 118.1(11) . . ?
 C00X C01K C00Z 124.1(8) . . ?
 C00X C01K H01K 118.0 . . ?
 C00Z C01K H01K 118.0 . . ?
 C01W C01M H01M 120.0 . . ?
 C01W C01M C01E 120.0 . . ?
 C01E C01M H01M 120.0 . . ?
 C01M C01W H01W 120.0 . . ?
 C01M C01W C01L 120.0 . . ?
 C01L C01W H01W 120.0 . . ?
 O004 C01L C01W 120.4(5) . . ?
 O004 C01L C01O 119.6(5) . . ?
 C01O C01L C01W 120.0 . . ?
 C01L C01O H01O 120.0 . . ?
 C01L C01O C01G 120.0 . . ?
 C01G C01O H01O 120.0 . . ?
 C01O C01G H01G 120.0 . . ?
 C01O C01G C01E 120.0 . . ?
 C01E C01G H01G 120.0 . . ?
 C01M C01E C00O 120.9(4) . . ?
 C01G C01E C00O 119.0(4) . . ?
 C01G C01E C01M 120.0 . . ?
 C02L C01N O008 115.1(5) . . ?
 C02L C01N C029 120.0 . . ?
 C029 C01N O008 124.7(5) . . ?
 C01N C02L H02L 120.0 . . ?
 C01N C02L C02N 120.0 . . ?
 C02N C02L H02L 120.0 . . ?
 C02L C02N H02N 120.0 . . ?
 C021 C02N C02L 120.0 . . ?
 C021 C02N H02N 120.0 . . ?
 C02N C021 C1 121.2(9) . . ?
 C028 C021 C02N 120.0 . . ?
 C028 C021 C1 118.6(9) . . ?
 C021 C028 H028 120.0 . . ?
 C021 C028 C029 120.0 . . ?
 C029 C028 H028 120.0 . . ?
 C01N C029 H029 120.0 . . ?
 C028 C029 C01N 120.0 . . ?
 C028 C029 H029 120.0 . . ?
 O009 C01P N00D 116.4(7) . . ?
 N00P C01P O009 116.5(9) . . ?
 N00P C01P N00D 127.1(9) . . ?
 N00S C01Q O006 118.3(9) . . ?
 N00S C01Q N00T 128.6(7) . . ?
 N00T C01Q O006 113.1(9) . . ?
 C01U C01R H01R 120.0 . . ?
 C01U C01R C01V 120.0 . . ?
 C01V C01R H01R 120.0 . . ?
 C01R C01U O00A 120.3(5) . . ?
 C01R C01U C027 120.0 . . ?
 C027 C01U O00A 119.6(5) . . ?
 C01U C027 H027 120.0 . . ?
 C01U C027 C01Z 120.0 . . ?
 C01Z C027 H027 120.0 . . ?
 C027 C01Z H01Z 120.0 . . ?
 C01F C01Z C027 120.0 . . ?
 C01F C01Z H01Z 120.0 . . ?
 C01Z C01F C00Z 120.7(5) . . ?
 C01V C01F C00Z 119.3(5) . . ?
 C01V C01F C01Z 120.0 . . ?
 C01R C01V H01V 120.0 . . ?
 C01F C01V C01R 120.0 . . ?
 C01F C01V H01V 120.0 . . ?
 O00A C01X N00S 113.1(9) . . ?
 N00M C01X O00A 119.7(7) . . ?
 N00M C01X N00S 127.2(10) . . ?
 C02H O024 C02W 100.9(13) . . ?
 C036 O02D C02O 107.5(16) . . ?
 O01D C02E H02E 114.7 . . ?
 O01D C02E C022 130.6(9) . . ?
 C022 C02E H02E 114.7 . . ?
 C01T C02G H02G 120.0 . . ?
 C01T C02G C02B 120.0 . . ?
 C02B C02G H02G 120.0 . . ?
 O006 C01T C02G 123.6(6) . . ?
 O006 C01T C02M 116.3(6) . . ?
 C02G C01T C02M 120.0 . . ?
 C01T C02M H02M 120.0 . . ?
 C02U C02M C01T 120.0 . . ?
 C02U C02M H02M 120.0 . . ?
 C02M C02U H02U 120.0 . . ?
 C02M C02U C022 120.0 . . ?
 C022 C02U H02U 120.0 . . ?
 C02U C022 C02E 122.4(6) . . ?
 C02B C022 C02E 117.5(6) . . ?
 C02B C022 C02U 120.0 . . ?
 C02G C02B H02B 120.0 . . ?
 C022 C02B C02G 120.0 . . ?
 C022 C02B H02B 120.0 . . ?
 O024 C02H H02D 106.8 . . ?
 O024 C02H H02H 106.8 . . ?
 O024 C02H C02O 122.2(16) . . ?
 H02D C02H H02H 106.6 . . ?
 C02O C02H H02D 106.8 . . ?
 C02O C02H H02H 106.8 . . ?
 C016 C02K H02K 120.0 . . ?
 C016 C02K C02P 120.0 . . ?
 C02P C02K H02K 120.0 . . ?
 C02K C016 C00N 116.8(4) . . ?
 C02K C016 C02F 120.0 . . ?
 C02F C016 C00N 123.2(4) . . ?
 C016 C02F H02F 120.0 . . ?
 C02C C02F C016 120.0 . . ?
 C02C C02F H02F 120.0 . . ?
 C02F C02C H02C 120.0 . . ?
 C02F C02C C01Y 120.0 . . ?
 C01Y C02C H02C 120.0 . . ?
 C02C C01Y O009 119.4(6) . . ?
 C02P C01Y O009 120.4(6) . . ?
 C02P C01Y C02C 120.0 . . ?
 C02K C02P H02P 120.0 . . ?
 C01Y C02P C02K 120.0 . . ?
 C01Y C02P H02P 120.0 . . ?
 O02D C02O C02H 104.1(14) . . ?
 O02D C02O H02I 110.9 . . ?
 O02D C02O H02J 111.0 . . ?
 C02H C02O H02I 110.9 . . ?
 C02H C02O H02J 110.9 . . ?
 H02I C02O H02J 108.9 . . ?
 O02S C02T H02T 131.1 . . ?
 O02S C02T C02V 97.8(17) . . ?
 C02V C02T H02T 131.1 . . ?
 O024 C02W H02O 110.0 . . ?
 O024 C02W H02Q 109.9 . . ?
 H02O C02W H02Q 108.3 . . ?
 C036 C02W O024 108.7(17) . . ?
 C036 C02W H02O 110.0 . . ?
 C036 C02W H02Q 110.0 . . ?
 O02D C036 H03A 110.6 . . ?
 O02D C036 H03B 110.6 . . ?
 C02W C036 O02D 105.7(19) . . ?
 C02W C036 H03A 110.6 . . ?
 C02W C036 H03B 110.6 . . ?
 H03A C036 H03B 108.7 . . ?
 C025 C6 H6 120.0 . . ?
 C025 C6 C2 120.0 . . ?
 C2 C6 H6 120.0 . . ?
 C6 C025 O005 115.8(7) . . ?
 C6 C025 C035 120.0 . . ?
 C035 C025 O005 124.1(7) . . ?
 C025 C035 H035 120.0 . . ?
 C037 C035 C025 120.0 . . ?
 C037 C035 H035 120.0 . . ?
 C035 C037 H037 120.0 . . ?
 C02V C037 C035 120.0 . . ?
 C02V C037 H037 120.0 . . ?
 C037 C02V C02T 136.0(11) . . ?
 C037 C02V C2 120.0 . . ?
 C2 C02V C02T 103.9(11) . . ?
 C6 C2 H2 120.0 . . ?
 C02V C2 C6 120.0 . . ?
 C02V C2 H2 120.0 . . ?
 O00V C1 C021 127.2(14) . . ?
 O00V C1 H1 116.4 . . ?
 C021 C1 H1 116.4 . . ?

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
 O002 C014 C017 C010 -179.6(5) . . . . ?
 O003 C01A C019 C01B -179.7(7) . . . . ?
 O004 C01L C01O C01G 178.2(6) . . . . ?
 O005 C025 C035 C037 177.7(8) . . . . ?
 O006 C01T C02M C02U -176.7(7) . . . . ?
 O008 C01N C02L C02N 174.4(7) . . . . ?
 O008 C01N C029 C028 -173.8(7) . . . . ?
 O009 C01Y C02P C02K 175.5(7) . . . . ?
 O00A C01U C027 C01Z -176.4(6) . . . . ?
 C00G C00J C00O C015 -0.8(10) . . . . ?
 C00G C00J C00O C01E 177.6(6) . . . . ?
 C00G C00E C01S C023 179.6(5) . . . . ?
 C00I C00K C00X C01C -179.6(7) . . . . ?
 C00I C00K C00X C01K -3.0(12) . . . . ?
 C00I C00Q C00Z C01K 2.8(12) . . . . ?
 C00I C00Q C00Z C01F -178.6(7) . . . . ?
 C00I C00H C00U C013 -178.6(4) . . . . ?
 C00J C00G C00R C00N 0.5(11) . . . . ?
 C00J C00G C00E C010 36.5(7) . . . . ?
 C00J C00G C00E C01S -143.1(5) . . . . ?
 C00J C00O C015 C00N 0.3(11) . . . . ?
 C00J C00O C01E C01M 35.7(8) . . . . ?
 C00J C00O C01E C01G -141.6(5) . . . . ?
 C00K C00I C00Q C00Z -3.8(11) . . . . ?
 C00K C00I C00H C00Y -143.4(5) . . . . ?
 C00K C00I C00H C00U 35.2(7) . . . . ?
 C00K C00X C01C C01B 38.6(10) . . . . ?
 C00K C00X C01C C02A -145.1(6) . . . . ?
 C00K C00X C01K C00Z 2.0(14) . . . . ?
 C00N C016 C02F C02C 177.4(6) . . . . ?
 C00Q C00I C00K C00X 3.9(11) . . . . ?
 C00Q C00I C00H C00Y 38.4(8) . . . . ?
 C00Q C00I C00H C00U -143.0(6) . . . . ?
 C00Q C00Z C01K C00X -1.9(14) . . . . ?
 C00Q C00Z C01F C01Z -141.8(7) . . . . ?
 C00Q C00Z C01F C01V 37.1(10) . . . . ?
 C00R C00G C00J C00O 0.4(10) . . . . ?
 C00R C00G C00E C010 -141.3(6) . . . . ?
 C00R C00G C00E C01S 39.1(8) . . . . ?
 C00R C00N C015 C00O 0.6(11) . . . . ?
 C00R C00N C016 C02K 18.8(9) . . . . ?
 C00R C00N C016 C02F -158.7(6) . . . . ?
 C00W O001 C00L C012 77.5(7) . . . . ?
 C00W O001 C00L C013 -102.5(6) . . . . ?
 C00W N007 C011 O002 179.4(8) . . . . ?
 C00W N007 C011 N00B -4.0(13) . . . . ?
 C00W N00F C01H O005 179.2(9) . . . . ?
 C00W N00F C01H N00B -1.5(16) . . . . ?
 C00X C01C C02A C026 -176.3(7) . . . . ?
 C00Z C01F C01V C01R -178.9(6) . . . . ?
 C010 C00E C01S C023 0.0 . . . . ?
 C00E C00G C00J C00O -177.5(6) . . . . ?
 C00E C00G C00R C00N 178.3(6) . . . . ?
 C00E C010 C017 C014 0.0 . . . . ?
 C00E C01S C023 C014 0.0 . . . . ?
 C01S C023 C014 O002 179.6(5) . . . . ?
 C01S C023 C014 C017 0.0 . . . . ?
 C023 C014 C017 C010 0.0 . . . . ?
 C014 O002 C011 N007 -6.6(10) . . . . ?
 C014 O002 C011 N00B 176.3(6) . . . . ?
 C017 C010 C00E C00G -179.6(5) . . . . ?
 C017 C010 C00E C01S 0.0 . . . . ?
 C011 O002 C014 C023 80.3(6) . . . . ?
 C011 O002 C014 C017 -100.1(6) . . . . ?
 C011 N007 C00W O001 -177.4(8) . . . . ?
 C011 N007 C00W N00F 1.5(14) . . . . ?
 C011 N00B C01H O005 178.8(9) . . . . ?
 C011 N00B C01H N00F -0.4(15) . . . . ?
 C012 C00Y C00H C00I 178.6(4) . . . . ?
 C012 C00Y C00H C00U 0.0 . . . . ?
 C00Y C012 C00L O001 -180.0(5) . . . . ?
 C00Y C012 C00L C013 0.0 . . . . ?
 C00Y C00H C00U C013 0.0 . . . . ?
 C00H C00I C00K C00X -174.4(7) . . . . ?
 C00H C00I C00Q C00Z 174.4(7) . . . . ?
 C00H C00U C013 C00L 0.0 . . . . ?
 C00U C013 C00L O001 180.0(4) . . . . ?
 C00U C013 C00L C012 0.0 . . . . ?
 C00L O001 C00W N007 -5.6(11) . . . . ?
 C00L O001 C00W N00F 175.3(7) . . . . ?
 C00L C012 C00Y C00H 0.0 . . . . ?
 C015 C00N C00R C00G -1.0(11) . . . . ?
 C015 C00N C016 C02K -160.9(6) . . . . ?
 C015 C00N C016 C02F 21.6(9) . . . . ?
 C015 C00O C01E C01M -146.0(6) . . . . ?
 C015 C00O C01E C01G 36.7(8) . . . . ?
 C018 O003 C01A C026 -113.3(6) . . . . ?
 C018 O003 C01A C019 66.4(8) . . . . ?
 C018 N00C C01J O008 178.4(7) . . . . ?
 C018 N00C C01J N00P 1.6(14) . . . . ?
 C018 N00D C01P O009 179.7(8) . . . . ?
 C018 N00D C01P N00P 0.1(14) . . . . ?
 C01B C01C C02A C026 0.0 . . . . ?
 C01C C00X C01K C00Z 178.6(8) . . . . ?
 C01C C01B C019 C01A 0.0 . . . . ?
 C01C C02A C026 C01A 0.0 . . . . ?
 C02A C026 C01A O003 179.7(7) . . . . ?
 C02A C026 C01A C019 0.0 . . . . ?
 C026 C01A C019 C01B 0.0 . . . . ?
 C01A O003 C018 N00C 179.3(6) . . . . ?
 C01A O003 C018 N00D 0.5(11) . . . . ?
 C019 C01B C01C C00X 176.2(7) . . . . ?
 C019 C01B C01C C02A 0.0 . . . . ?
 O01D C02E C022 C02U 179.0(19) . . . . ?
 O01D C02E C022 C02B -5(3) . . . . ?
 C01H O005 C025 C6 -117.6(9) . . . . ?
 C01H O005 C025 C035 64.7(11) . . . . ?
 C01H N00B C011 O002 -179.7(8) . . . . ?
 C01H N00B C011 N007 3.4(13) . . . . ?
 C01H N00F C00W O001 180.0(8) . . . . ?
 C01H N00F C00W N007 1.0(14) . . . . ?
 C01I O004 C01L C01W 78.5(8) . . . . ?
 C01I O004 C01L C01O -99.6(8) . . . . ?
 C01I N00M C01X O00A 174.9(9) . . . . ?
 C01I N00M C01X N00S -6.6(16) . . . . ?
 C01I N00T C01Q O006 176.6(9) . . . . ?
 C01I N00T C01Q N00S -0.8(17) . . . . ?
 C01J O008 C01N C02L 145.6(8) . . . . ?
 C01J O008 C01N C029 -40.3(11) . . . . ?
 C01J N00C C018 O003 -179.6(7) . . . . ?
 C01J N00C C018 N00D -0.9(14) . . . . ?
 C01J N00P C01P O009 -179.1(9) . . . . ?
 C01J N00P C01P N00D 0.5(14) . . . . ?
 C01K C00X C01C C01B -137.8(8) . . . . ?
 C01K C00X C01C C02A 38.4(11) . . . . ?
 C01K C00Z C01F C01Z 36.8(10) . . . . ?
 C01K C00Z C01F C01V -144.3(7) . . . . ?
 C01M C01W C01L O004 -178.2(6) . . . . ?
 C01M C01W C01L C01O 0.0 . . . . ?
 C01W C01M C01E C00O -177.3(6) . . . . ?
 C01W C01M C01E C01G 0.0 . . . . ?
 C01W C01L C01O C01G 0.0 . . . . ?
 C01L O004 C01I N00M 1.1(13) . . . . ?
 C01L O004 C01I N00T 179.6(8) . . . . ?
 C01L C01O C01G C01E 0.0 . . . . ?
 C01O C01G C01E C00O 177.4(6) . . . . ?
 C01O C01G C01E C01M 0.0 . . . . ?
 C01E C00O C015 C00N -178.0(6) . . . . ?
 C01E C01M C01W C01L 0.0 . . . . ?
 C01N O008 C01J N00C 170.0(8) . . . . ?
 C01N O008 C01J N00P -12.8(13) . . . . ?
 C01N C02L C02N C021 0.0 . . . . ?
 C02L C01N C029 C028 0.0 . . . . ?
 C02L C02N C021 C028 0.0 . . . . ?
 C02L C02N C021 C1 -175.6(10) . . . . ?
 C02N C021 C028 C029 0.0 . . . . ?
 C02N C021 C1 O00V -171.3(16) . . . . ?
 C021 C028 C029 C01N 0.0 . . . . ?
 C028 C021 C1 O00V 13(2) . . . . ?
 C029 C01N C02L C02N 0.0 . . . . ?
 C01P O009 C01Y C02C 87.7(11) . . . . ?
 C01P O009 C01Y C02P -87.8(9) . . . . ?
 C01P N00D C018 O003 178.7(7) . . . . ?
 C01P N00D C018 N00C 0.1(13) . . . . ?
 C01P N00P C01J O008 -178.2(8) . . . . ?
 C01P N00P C01J N00C -1.4(14) . . . . ?
 C01Q O006 C01T C02G 67.4(11) . . . . ?
 C01Q O006 C01T C02M -116.1(9) . . . . ?
 C01Q N00S C01X O00A -175.2(9) . . . . ?
 C01Q N00S C01X N00M 6.2(16) . . . . ?
 C01Q N00T C01I O004 -177.8(9) . . . . ?
 C01Q N00T C01I N00M 0.5(16) . . . . ?
 C01R C01U C027 C01Z 0.0 . . . . ?
 C01U O00A C01X N00M -13.0(14) . . . . ?
 C01U O00A C01X N00S 168.3(8) . . . . ?
 C01U C01R C01V C01F 0.0 . . . . ?
 C01U C027 C01Z C01F 0.0 . . . . ?
 C027 C01Z C01F C00Z 178.9(6) . . . . ?
 C027 C01Z C01F C01V 0.0 . . . . ?
 C01Z C01F C01V C01R 0.0 . . . . ?
 C01F C00Z C01K C00X 179.4(8) . . . . ?
 C01V C01R C01U O00A 176.4(7) . . . . ?
 C01V C01R C01U C027 0.0 . . . . ?
 C01X O00A C01U C01R -91.1(9) . . . . ?
 C01X O00A C01U C027 85.3(9) . . . . ?
 C01X N00M C01I O004 -178.9(10) . . . . ?
 C01X N00M C01I N00T 2.8(16) . . . . ?
 C01X N00S C01Q O006 -179.4(9) . . . . ?
 C01X N00S C01Q N00T -2.2(16) . . . . ?
 O024 C02H C02O O02D 57(3) . . . . ?
 O024 C02W C036 O02D -70(3) . . . . ?
 C02E C022 C02B C02G -176.0(12) . . . . ?
 C02G C01T C02M C02U 0.0 . . . . ?
 C01T O006 C01Q N00S 17.9(14) . . . . ?
 C01T O006 C01Q N00T -159.8(9) . . . . ?
 C01T C02G C02B C022 0.0 . . . . ?
 C01T C02M C02U C022 0.0 . . . . ?
 C02M C02U C022 C02E 175.8(13) . . . . ?
 C02M C02U C022 C02B 0.0 . . . . ?
 C02U C022 C02B C02G 0.0 . . . . ?
 C02B C02G C01T O006 176.5(8) . . . . ?
 C02B C02G C01T C02M 0.0 . . . . ?
 C02H O024 C02W C036 53(2) . . . . ?
 C02K C016 C02F C02C 0.0 . . . . ?
 C016 C00N C00R C00G 179.3(6) . . . . ?
 C016 C00N C015 C00O -179.7(6) . . . . ?
 C016 C02K C02P C01Y 0.0 . . . . ?
 C016 C02F C02C C01Y 0.0 . . . . ?
 C02F C02C C01Y O009 -175.6(7) . . . . ?
 C02F C02C C01Y C02P 0.0 . . . . ?
 C02C C01Y C02P C02K 0.0 . . . . ?
 C01Y O009 C01P N00D -7.3(13) . . . . ?
 C01Y O009 C01P N00P 172.3(9) . . . . ?
 C02P C02K C016 C00N -177.6(6) . . . . ?
 C02P C02K C016 C02F 0.0 . . . . ?
 C02O O02D C036 C02W 78(3) . . . . ?
 O02S C02T C02V C037 -6.5(17) . . . . ?
 O02S C02T C02V C2 176.4(10) . . . . ?
 C02T C02V C2 C6 177.7(8) . . . . ?
 C02W O024 C02H C02O -49(2) . . . . ?
 C036 O02D C02O C02H -64(2) . . . . ?
 C6 C025 C035 C037 0.0 . . . . ?
 C025 O005 C01H N00B 5.7(14) . . . . ?
 C025 O005 C01H N00F -175.0(9) . . . . ?
 C025 C6 C2 C02V 0.0 . . . . ?
 C025 C035 C037 C02V 0.0 . . . . ?
 C035 C037 C02V C02T -176.8(12) . . . . ?
 C035 C037 C02V C2 0.0 . . . . ?
 C037 C02V C2 C6 0.0 . . . . ?
 C2 C6 C025 O005 -177.9(7) . . . . ?
 C2 C6 C025 C035 0.0 . . . . ?
 C1 C021 C028 C029 175.7(10) . . . . ?

_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  1.924
_oxdiff_exptl_absorpt_empirical_full_min  0.474
