data_exp_3256
_audit_creation_date               2023-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_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           'C40 H30, 2(C40 H29), 3(C H4 O)'
_chemical_formula_sum              'C123 H100 O3'
_chemical_formula_weight           1626.02
_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'
 'H' 'H' 0.0000 0.0000 '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'

_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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     13.9818(15)
_cell_length_b                     18.042(2)
_cell_length_c                     20.665(3)
_cell_angle_alpha                  64.904(14)
_cell_angle_beta                   72.494(12)
_cell_angle_gamma                  80.159(10)
_cell_volume                       4496.4(12)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      3454
_cell_measurement_temperature      173.00(10)
_cell_measurement_theta_max        47.6620
_cell_measurement_theta_min        3.5950
_shelx_estimated_absorpt_T_max     0.939
_shelx_estimated_absorpt_T_min     0.910
_exptl_absorpt_coefficient_mu      0.535
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.59731
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light blue'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      blue
_exptl_crystal_density_diffrn      1.201
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1724
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1059
_diffrn_reflns_av_unetI/netI       0.1257
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              52233
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.079
_diffrn_reflns_theta_max           67.079
_diffrn_reflns_theta_min           4.389
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -88.00 -26.00   1.00   10.00    --    0.00 -19.00 -60.00   62
  2  ω    -85.00 -21.00   1.00   10.00    --    0.00 -57.00-180.00   64
  3  ω    -16.00  41.00   1.00   10.00    --    0.00  37.00-150.00   57
  4  ω    -81.00  -3.00   1.00   10.00    --    0.00 -37.00-120.00   78
  5  ω     64.00  89.00   1.00   10.00    --    0.00  37.00-150.00   25
  6  ω    -66.00  16.00   1.00   10.00    --    0.00 -37.00   0.00   82
  7  ω    115.00 184.00   1.00   10.00    --   95.80  45.00  30.00   69
  8  ω     75.00 110.00   1.00   10.00    --   95.80  45.00  30.00   35
  9  ω     93.00 126.00   1.00   10.00    --   95.80 -82.00-120.00   33
 10  ω     90.00 128.00   1.00   10.00    --   95.80 -82.00-180.00   38
 11  ω     44.00 123.00   1.00   10.00    --   95.80 -82.00 150.00   79
 12  ω    101.00 164.00   1.00   10.00    --   95.80  15.00 -30.00   63
 13  ω      6.00 128.00   1.00   10.00    --   95.80 -82.00  30.00  122
 14  ω      6.00  84.00   1.00   10.00    --   95.80 -61.00 150.00   78
 15  ω     81.00 106.00   1.00   10.00    --   95.80 -82.00  90.00   25
 16  ω     43.00 117.00   1.00   10.00    --   95.80 -61.00  30.00   74
 17  ω      6.00 120.00   1.00   10.00    --   95.80 -61.00-180.00  114
 18  ω     21.00 120.00   1.00   10.00    --   95.80 -61.00 -90.00   99
 19  ω     74.00 103.00   1.00   10.00    --   95.80 -82.00 -30.00   29
 20  ω     80.00 185.00   1.00   10.00    --   95.80  45.00  60.00  105
 21  ω     33.00  58.00   1.00   10.00    --   95.80 -82.00 -30.00   25
 22  ω     66.00 106.00   1.00   10.00    --   95.80 -82.00 -90.00   40
 23  ω      8.00  33.00   1.00   10.00    --   95.80 -61.00  30.00   25
 24  ω     95.00 120.00   1.00   10.00    --   95.80 -82.00   0.00   25
 25  ω     10.00  36.00   1.00   10.00    --   95.80 -82.00-120.00   26
 26  ω    117.00 143.00   1.00   10.00    --   95.80  30.00  90.00   26
 27  ω     80.00 105.00   1.00   10.00    --   95.80 -82.00  60.00   25
 28  ω     18.00 116.00   1.00   10.00    --   95.80 -15.00  60.00   98
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1061073000
_diffrn_orient_matrix_UB_12        -0.0042660000
_diffrn_orient_matrix_UB_13        -0.0057277000
_diffrn_orient_matrix_UB_21        0.0434758000
_diffrn_orient_matrix_UB_22        0.0099064000
_diffrn_orient_matrix_UB_23        -0.0809808000
_diffrn_orient_matrix_UB_31        0.0152601000
_diffrn_orient_matrix_UB_32        -0.0937914000
_diffrn_orient_matrix_UB_33        0.0257083000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\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                  6127
_reflns_number_total               15923
_reflns_odcompleteness_completeness  99.61
_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.
 
 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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.765
_refine_diff_density_min           -0.324
_refine_diff_density_rms           0.064
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1155
_refine_ls_number_reflns           15923
_refine_ls_number_restraints       24
_refine_ls_R_factor_all            0.2366
_refine_ls_R_factor_gt             0.1241
_refine_ls_restrained_S_all        1.026
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0794P)²+8.3781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2662
_refine_ls_wR_factor_ref           0.3217
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C0AA
 1.42 with sigma of 0.01
 C1AA-O1
 1.42 with sigma of 0.01
 O0AA-C2AA
 1.42 with sigma of 0.01
3. Rigid bond restraints
 O2, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1AA, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O0AA, C2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C0AA \\sim O2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1AA \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C2AA \\sim O0AA: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
5.a Riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), O0AA(H0AD), C2AA(H2AA,H2AB,H2AC)
5.b Secondary CH2 refined with riding coordinates:
 C131(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C121(H121), C118(H118), C117(H117), C18(H18), C122(H122), C17(H17), C36(H36),
 C16(H16), C66(H66), C71(H71), C30(H30), C22(H22), C70(H70), C5(H5), C72(H72),
 C23(H23), C31(H31), C34(H34), C65(H65), C86(H86), C81(H81), C103(H103),
 C79(H79), C87(H87), C136(H136), C129(H129), C134(H134), C130(H130), C53(H53),
 C105(H105), C55(H55), C3(H3)
5.d Idealised Me refined as rotating group:
 C108(H10A,H10B,H10C), C138(H13C,H13D,H13E), C38(H38A,H38B,H38C), C58(H58A,
 H58B,H58C), C139(H13F,H13G,H13H), C107(H10D,H10E,H10F), C140(H14A,H14B,H14C),
 C39(H39A,H39B,H39C), C7(H7A,H7B,H7C), C40(H40A,H40B,H40C), C84(H84A,H84B,H84C),
  C85(H85A,H85B,H85C), C109(H10G,H10H,H10I), C59(H59A,H59B,H59C), C9(H9A,H9B,
 H9C), C57(H57A,H57B,H57C), C8(H8A,H8B,H8C), C83(H83A,H83B,H83C)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
 C126 C 0.9856(4) 0.9878(3) 0.0380(3) 0.0552(16) Uani 1 1 d . . . . .
 C125 C 0.9819(4) 0.9027(3) 0.0864(4) 0.0556(15) Uani 1 1 d . . . . .
 C120 C 1.0119(4) 0.8426(3) 0.0553(4) 0.0570(16) Uani 1 1 d . . . . .
 C110 C 1.0438(4) 0.9514(3) -0.0693(4) 0.0571(16) Uani 1 1 d . . . . .
 C116 C 1.1053(4) 0.9163(3) -0.1801(4) 0.0637(17) Uani 1 1 d . . . . .
 C111 C 1.0744(4) 0.9757(3) -0.1469(4) 0.0616(17) Uani 1 1 d . . . . .
 C119 C 1.0415(4) 0.8666(3) -0.0209(4) 0.0573(16) Uani 1 1 d . . . . .
 C121 C 1.0047(5) 0.7586(3) 0.1057(4) 0.0668(18) Uani 1 1 d . . . . .
 H121 H 1.022984 0.717365 0.086502 0.080 Uiso 1 1 calc R . . . .
 C118 C 1.0748(4) 0.8090(3) -0.0566(4) 0.0621(17) Uani 1 1 d . . . . .
 H118 H 1.076636 0.752041 -0.026390 0.075 Uiso 1 1 calc R . . . .
 C117 C 1.1027(5) 0.8323(3) -0.1296(4) 0.0673(18) Uani 1 1 d . . . . .
 H117 H 1.121814 0.791282 -0.149118 0.081 Uiso 1 1 calc R . . . .
 C112 C 1.0769(4) 1.0614(3) -0.1957(4) 0.0626(17) Uani 1 1 d . . . . .
 C18 C 0.3619(5) 0.4260(3) 0.9215(4) 0.074(2) Uani 1 1 d . . . . .
 H18 H 0.311083 0.460672 0.899567 0.089 Uiso 1 1 calc R . . . .
 C122 C 0.9734(5) 0.7361(3) 0.1786(4) 0.0641(17) Uani 1 1 d . . . . .
 H122 H 0.969607 0.679389 0.209592 0.077 Uiso 1 1 calc R . . . .
 C124 C 0.9515(4) 0.8790(3) 0.1631(4) 0.0577(16) Uani 1 1 d . . . . .
 C37 C 0.1462(5) 0.3773(3) 0.9022(4) 0.0681(18) Uani 1 1 d . . . . .
 C19 C 0.3770(5) 0.3434(3) 0.9278(4) 0.0687(19) Uani 1 1 d . . . . .
 C17 C 0.4207(5) 0.4559(3) 0.9470(4) 0.076(2) Uani 1 1 d . . . . .
 H17 H 0.408285 0.510740 0.943402 0.092 Uiso 1 1 calc R . . . .
 C20 C 0.3173(5) 0.3115(3) 0.9031(4) 0.0689(19) Uani 1 1 d . . . . .
 C101 C 1.1693(6) 0.8764(4) -0.2878(4) 0.0724(19) Uani 1 1 d . . . . .
 C32 C 0.2430(5) 0.3669(3) 0.8622(4) 0.0665(18) Uani 1 1 d . . . . .
 C115 C 1.1343(5) 0.9403(3) -0.2561(4) 0.0671(18) Uani 1 1 d . . . . .
 C36 C 0.0772(5) 0.4296(4) 0.8634(5) 0.076(2) Uani 1 1 d . . . . .
 H36 H 0.010754 0.437606 0.890174 0.091 Uiso 1 1 calc R . . . .
 C123 C 0.9453(5) 0.7944(3) 0.2120(4) 0.0602(16) Uani 1 1 d . . . . .
 C63 C 0.4682(5) 0.6140(3) 0.4610(4) 0.073(2) Uani 1 1 d . . . . .
 C114 C 1.1352(5) 1.0248(4) -0.3033(4) 0.0705(18) Uani 1 1 d . . . . .
 C133 C 0.9893(6) 0.6317(4) 0.3569(4) 0.086(2) Uani 1 1 d . . . . .
 C35 C 0.1032(6) 0.4692(4) 0.7884(5) 0.076(2) Uani 1 1 d . . . . .
 C67 C 0.4534(6) 0.7630(4) 0.4251(4) 0.080(2) Uani 1 1 d . . . . .
 C62 C 0.4882(5) 0.6846(4) 0.4687(4) 0.0758(19) Uani 1 1 d . . . . .
 C16 C 0.4964(5) 0.4091(3) 0.9775(4) 0.080(2) Uani 1 1 d . . . . .
 H16 H 0.536045 0.431996 0.993871 0.096 Uiso 1 1 calc R . . . .
 C73 C 0.6068(5) 0.7387(4) 0.5831(4) 0.0746(19) Uani 1 1 d . . . . .
 C66 C 0.3988(6) 0.7691(4) 0.3757(5) 0.096(2) Uani 1 1 d . . . . .
 H66 H 0.374531 0.821428 0.346435 0.115 Uiso 1 1 calc R . . . .
 C113 C 1.1075(5) 1.0852(4) -0.2726(4) 0.0670(17) Uani 1 1 d . . . . .
 C10 C 0.4534(5) 0.2929(3) 0.9618(4) 0.077(2) Uani 1 1 d . . . . .
 C127 C 0.9138(5) 0.7707(3) 0.2873(4) 0.0658(17) Uani 1 1 d . . . . .
 C102 C 1.2720(6) 0.8597(4) -0.3121(4) 0.082(2) Uani 1 1 d . . . . .
 C21 C 0.3286(5) 0.2282(3) 0.9132(4) 0.075(2) Uani 1 1 d . . . . .
 C26 C 0.4045(5) 0.1761(3) 0.9495(4) 0.080(2) Uani 1 1 d . . . . .
 C15 C 0.5163(5) 0.3257(3) 0.9847(4) 0.078(2) Uani 1 1 d . . . . .
 C14 C 0.5958(5) 0.2771(3) 1.0147(4) 0.080(2) Uani 1 1 d . . . . .
 C135 C 0.8833(8) 0.5168(4) 0.4306(4) 0.090(2) Uani 1 1 d . . . . .
 C60 C 0.5579(5) 0.7468(3) 0.5294(4) 0.0736(19) Uani 1 1 d . . . . .
 C128 C 0.8875(5) 0.8296(4) 0.3201(4) 0.0718(19) Uani 1 1 d . . . . .
 C137 C 0.8115(6) 0.6482(4) 0.3662(4) 0.0750(19) Uani 1 1 d . . . . .
 C69 C 0.5229(5) 0.8257(3) 0.4840(4) 0.0713(19) Uani 1 1 d . . . . .
 C24 C 0.3539(5) 0.0595(4) 0.9369(5) 0.090(2) Uani 1 1 d . . . . .
 C132 C 0.9052(6) 0.6806(4) 0.3392(4) 0.0712(18) Uani 1 1 d . . . . .
 C61 C 0.5412(5) 0.6768(3) 0.5206(4) 0.0720(19) Uani 1 1 d . . . . .
 C71 C 0.5858(6) 0.8845(4) 0.5485(5) 0.086(2) Uani 1 1 d . . . . .
 H71 H 0.595255 0.931311 0.555407 0.104 Uiso 1 1 calc R . . . .
 C11 C 0.4677(5) 0.2093(3) 0.9720(4) 0.078(2) Uani 1 1 d . . . . .
 C33 C 0.2707(6) 0.4081(4) 0.7859(5) 0.083(2) Uani 1 1 d . . . . .
 C64 C 0.4146(5) 0.6225(4) 0.4104(4) 0.0716(19) Uani 1 1 d . . . . .
 C12 C 0.5444(5) 0.1594(3) 1.0042(5) 0.085(2) Uani 1 1 d . . . . .
 C30 C 0.3023(5) -0.0630(4) 0.9318(5) 0.099(3) Uani 1 1 d . . . . .
 H30 H 0.250565 -0.030538 0.909594 0.118 Uiso 1 1 calc R . . . .
 C6 C 0.7394(6) 0.3627(4) 0.9825(6) 0.091(3) Uani 1 1 d . . . . .
 C90 C 0.4920(5) 0.4651(3) 0.4955(4) 0.0738(19) Uani 1 1 d . . . . .
 C51 C 0.4370(6) 0.9142(4) 0.3828(5) 0.085(2) Uani 1 1 d . . . . .
 C28 C 0.3656(5) -0.0248(3) 0.9510(5) 0.090(2) Uani 1 1 d . . . . .
 C22 C 0.2703(5) 0.1929(3) 0.8902(4) 0.085(2) Uani 1 1 d . . . . .
 H22 H 0.220589 0.226062 0.866056 0.102 Uiso 1 1 calc R . . . .
 C70 C 0.5405(5) 0.8950(4) 0.4957(5) 0.086(2) Uani 1 1 d . . . . .
 H70 H 0.520019 0.948678 0.466014 0.103 Uiso 1 1 calc R . . . .
 C13 C 0.6098(5) 0.1951(3) 1.0236(5) 0.087(2) Uani 1 1 d . . . . .
 C75 C 0.6330(6) 0.5905(4) 0.6159(4) 0.079(2) Uani 1 1 d . . . . .
 C5 C 0.7990(6) 0.3958(4) 1.0070(7) 0.102(3) Uani 1 1 d . . . . .
 H5 H 0.850045 0.431066 0.970961 0.123 Uiso 1 1 calc R . . . .
 C25 C 0.4182(5) 0.0928(3) 0.9606(5) 0.086(2) Uani 1 1 d . . . . .
 C76 C 0.5804(5) 0.5976(4) 0.5642(4) 0.078(2) Uani 1 1 d . . . . .
 C72 C 0.6183(5) 0.8096(4) 0.5920(4) 0.085(2) Uani 1 1 d . . . . .
 H72 H 0.649174 0.805073 0.628747 0.102 Uiso 1 1 calc R . . . .
 C23 C 0.2829(5) 0.1137(4) 0.9013(4) 0.090(2) Uani 1 1 d . . . . .
 H23 H 0.241868 0.092921 0.884225 0.108 Uiso 1 1 calc R . . . .
 C1 C 0.6622(6) 0.3133(4) 1.0374(6) 0.087(3) Uani 1 1 d . . . . .
 C31 C 0.3135(6) -0.1423(4) 0.9440(5) 0.102(3) Uani 1 1 d . . . . .
 H31 H 0.269105 -0.164489 0.930698 0.123 Uiso 1 1 calc R . . . .
 C68 C 0.4716(6) 0.8336(4) 0.4319(4) 0.081(2) Uani 1 1 d . . . . .
 C34 C 0.2000(7) 0.4581(4) 0.7504(5) 0.094(2) Uani 1 1 d . . . . .
 H34 H 0.218734 0.485717 0.698121 0.112 Uiso 1 1 calc R . . . .
 C88 C 0.3999(5) 0.5517(4) 0.4018(4) 0.079(2) Uani 1 1 d . . . . .
 C4 C 0.7877(7) 0.3804(5) 1.0788(8) 0.104(3) Uani 1 1 d . . . . .
 C65 C 0.3800(6) 0.7007(4) 0.3690(4) 0.091(2) Uani 1 1 d . . . . .
 H65 H 0.342584 0.706789 0.335415 0.109 Uiso 1 1 calc R . . . .
 C29 C 0.4413(5) -0.0757(4) 0.9856(5) 0.089(2) Uani 1 1 d . . . . .
 C108 C 1.3485(5) 0.9082(4) -0.3111(4) 0.090(2) Uani 1 1 d . . . . .
 H10A H 1.348892 0.963360 -0.350136 0.135 Uiso 1 1 calc GR . . . .
 H10B H 1.415159 0.880773 -0.319423 0.135 Uiso 1 1 calc GR . . . .
 H10C H 1.331419 0.912013 -0.262943 0.135 Uiso 1 1 calc GR . . . .
 C89 C 0.4368(5) 0.4723(3) 0.4449(4) 0.0710(18) Uani 1 1 d . . . . .
 C86 C 0.6703(6) 0.5110(4) 0.6567(4) 0.090(2) Uani 1 1 d . . . . .
 H86 H 0.707297 0.505136 0.690553 0.108 Uiso 1 1 calc R . . . .
 C81 C 0.6651(10) 0.6139(5) 0.8199(5) 0.114(3) Uani 1 1 d . . . . .
 H81 H 0.625396 0.589901 0.869279 0.137 Uiso 1 1 calc R . . . .
 C27 C 0.4941(5) 0.0419(3) 0.9948(4) 0.085(2) Uani 1 1 d . . . . .
 C103 C 1.3030(7) 0.7974(4) -0.3378(4) 0.095(3) Uani 1 1 d . . . . .
 H103 H 1.372948 0.786531 -0.354574 0.114 Uiso 1 1 calc R . . . .
 C74 C 0.6450(6) 0.6598(4) 0.6244(4) 0.078(2) Uani 1 1 d . . . . .
 C131 C 0.8334(6) 0.9483(4) 0.3808(4) 0.090(2) Uani 1 1 d . . . . .
 H13A H 0.877617 0.972397 0.395419 0.108 Uiso 1 1 calc R . . . .
 H13B H 0.765006 0.972885 0.392907 0.108 Uiso 1 1 calc R . . . .
 C106 C 1.0991(7) 0.8323(5) -0.2910(4) 0.095(2) Uani 1 1 d . . . . .
 C52 C 0.4965(6) 0.9534(4) 0.3083(5) 0.093(2) Uani 1 1 d . . . . .
 C78 C 0.7868(7) 0.6684(4) 0.6757(5) 0.093(2) Uani 1 1 d . . . . .
 C104 C 1.2374(8) 0.7515(5) -0.3398(5) 0.102(3) Uani 1 1 d . . . . .
 C79 C 0.8159(7) 0.6632(4) 0.7379(7) 0.103(3) Uani 1 1 d . . . . .
 H79 H 0.881730 0.677647 0.730570 0.124 Uiso 1 1 calc R . . . .
 C87 C 0.6551(6) 0.4448(4) 0.6491(4) 0.088(2) Uani 1 1 d . . . . .
 H87 H 0.681179 0.393055 0.678086 0.106 Uiso 1 1 calc R . . . .
 C136 C 0.8030(6) 0.5645(4) 0.4123(4) 0.096(2) Uani 1 1 d . . . . .
 H136 H 0.739248 0.541403 0.430687 0.115 Uiso 1 1 calc R . . . .
 C129 C 0.8558(6) 0.8072(4) 0.3969(4) 0.091(2) Uani 1 1 d . . . . .
 H129 H 0.851866 0.750837 0.429196 0.109 Uiso 1 1 calc R . . . .
 C138 C 0.7196(5) 0.7003(4) 0.3452(5) 0.102(3) Uani 1 1 d . . . . .
 H13C H 0.703033 0.741174 0.366968 0.153 Uiso 1 1 calc GR . . . .
 H13D H 0.662796 0.665201 0.363810 0.153 Uiso 1 1 calc GR . . . .
 H13E H 0.733491 0.728115 0.291276 0.153 Uiso 1 1 calc GR . . . .
 C77 C 0.6871(7) 0.6501(4) 0.6864(5) 0.092(2) Uani 1 1 d . . . . .
 C134 C 0.9777(7) 0.5495(5) 0.4018(4) 0.103(3) Uani 1 1 d . . . . .
 H134 H 1.034910 0.514835 0.413097 0.124 Uiso 1 1 calc R . . . .
 C56 C 0.3472(7) 0.9541(4) 0.4041(5) 0.093(2) Uani 1 1 d . . . . .
 C38 C 0.1149(6) 0.3357(4) 0.9846(4) 0.093(2) Uani 1 1 d . . . . .
 H38A H 0.157185 0.352347 1.005856 0.140 Uiso 1 1 calc GR . . . .
 H38B H 0.122638 0.276149 0.999436 0.140 Uiso 1 1 calc GR . . . .
 H38C H 0.044533 0.351298 1.002587 0.140 Uiso 1 1 calc GR . . . .
 C2 C 0.6476(7) 0.2977(4) 1.1113(6) 0.099(3) Uani 1 1 d . . . . .
 C80 C 0.7523(11) 0.6381(5) 0.8089(6) 0.115(3) Uani 1 1 d . . . . .
 C58 C 0.5983(7) 0.9147(4) 0.2798(5) 0.115(3) Uani 1 1 d . . . . .
 H58A H 0.636114 0.894119 0.317525 0.172 Uiso 1 1 calc GR . . . .
 H58B H 0.636423 0.956107 0.234555 0.172 Uiso 1 1 calc GR . . . .
 H58C H 0.587134 0.869302 0.269220 0.172 Uiso 1 1 calc GR . . . .
 C130 C 0.8304(6) 0.8660(4) 0.4258(4) 0.097(3) Uani 1 1 d . . . . .
 H130 H 0.810401 0.849532 0.477899 0.117 Uiso 1 1 calc R . . . .
 C53 C 0.4625(7) 1.0264(4) 0.2588(5) 0.109(3) Uani 1 1 d . . . . .
 H53 H 0.502638 1.050296 0.209601 0.131 Uiso 1 1 calc R . . . .
 C105 C 1.1360(8) 0.7707(5) -0.3181(5) 0.113(3) Uani 1 1 d . . . . .
 H105 H 1.089356 0.740913 -0.321689 0.135 Uiso 1 1 calc R . . . .
 C55 C 0.3146(7) 1.0283(4) 0.3538(6) 0.110(3) Uani 1 1 d . . . . .
 H55 H 0.252935 1.054464 0.370190 0.132 Uiso 1 1 calc R . . . .
 C82 C 0.6257(8) 0.6216(5) 0.7612(6) 0.108(3) Uani 1 1 d . . . . .
 C139 C 1.0923(6) 0.6663(5) 0.3250(5) 0.124(3) Uani 1 1 d . . . . .
 H13F H 1.111740 0.682349 0.271374 0.186 Uiso 1 1 calc GR . . . .
 H13G H 1.141175 0.624649 0.347101 0.186 Uiso 1 1 calc GR . . . .
 H13H H 1.090871 0.714399 0.335920 0.186 Uiso 1 1 calc GR . . . .
 C107 C 0.9876(7) 0.8491(5) -0.2675(5) 0.122(3) Uani 1 1 d . . . . .
 H10D H 0.966307 0.832249 -0.213770 0.183 Uiso 1 1 calc GR . . . .
 H10E H 0.952473 0.818056 -0.281736 0.183 Uiso 1 1 calc GR . . . .
 H10F H 0.971395 0.907766 -0.291779 0.183 Uiso 1 1 calc GR . . . .
 C140 C 0.8738(7) 0.4245(4) 0.4784(5) 0.128(3) Uani 1 1 d . . . . .
 H14A H 0.813144 0.415896 0.519309 0.191 Uiso 1 1 calc GR . . . .
 H14B H 0.932828 0.402492 0.498164 0.191 Uiso 1 1 calc GR . . . .
 H14C H 0.869262 0.396322 0.448032 0.191 Uiso 1 1 calc GR . . . .
 C39 C 0.0270(6) 0.5250(5) 0.7486(5) 0.123(3) Uani 1 1 d . . . . .
 H39A H -0.036263 0.527436 0.784802 0.184 Uiso 1 1 calc GR . . . .
 H39B H 0.015431 0.503537 0.715375 0.184 Uiso 1 1 calc GR . . . .
 H39C H 0.052367 0.580082 0.719787 0.184 Uiso 1 1 calc GR . . . .
 C7 C 0.7549(6) 0.3819(5) 0.9029(6) 0.123(3) Uani 1 1 d . . . . .
 H7A H 0.771460 0.331122 0.894579 0.185 Uiso 1 1 calc GR . . . .
 H7B H 0.810167 0.418892 0.873796 0.185 Uiso 1 1 calc GR . . . .
 H7C H 0.693363 0.408374 0.887871 0.185 Uiso 1 1 calc GR . . . .
 C3 C 0.7135(8) 0.3316(5) 1.1294(6) 0.119(3) Uani 1 1 d . . . . .
 H3 H 0.705620 0.319604 1.180066 0.143 Uiso 1 1 calc R . . . .
 C40 C 0.3806(7) 0.4015(5) 0.7412(5) 0.121(3) Uani 1 1 d . . . . .
 H40A H 0.400620 0.343870 0.750401 0.181 Uiso 1 1 calc GR . . . .
 H40B H 0.425014 0.423697 0.756697 0.181 Uiso 1 1 calc GR . . . .
 H40C H 0.385703 0.432773 0.688394 0.181 Uiso 1 1 calc GR . . . .
 C84 C 0.8018(11) 0.6387(6) 0.8657(5) 0.173(5) Uani 1 1 d . . . . .
 H84A H 0.799042 0.694723 0.862520 0.260 Uiso 1 1 calc GR . . . .
 H84B H 0.872062 0.618420 0.855344 0.260 Uiso 1 1 calc GR . . . .
 H84C H 0.766002 0.603216 0.915525 0.260 Uiso 1 1 calc GR . . . .
 C54 C 0.3705(8) 1.0649(5) 0.2801(6) 0.115(3) Uani 1 1 d . . . . .
 C85 C 0.8590(7) 0.6892(6) 0.5997(5) 0.136(4) Uani 1 1 d . . . . .
 H85A H 0.926051 0.665205 0.604893 0.204 Uiso 1 1 calc GR . . . .
 H85B H 0.861806 0.748824 0.573481 0.204 Uiso 1 1 calc GR . . . .
 H85C H 0.835706 0.666886 0.571619 0.204 Uiso 1 1 calc GR . . . .
 C109 C 1.2748(8) 0.6833(5) -0.3684(5) 0.148(4) Uani 1 1 d . . . . .
 H10G H 1.339585 0.697143 -0.405152 0.221 Uiso 1 1 calc GR . . . .
 H10H H 1.225949 0.677753 -0.391362 0.221 Uiso 1 1 calc GR . . . .
 H10I H 1.282940 0.631495 -0.327161 0.221 Uiso 1 1 calc GR . . . .
 C59 C 0.3283(8) 1.1426(4) 0.2288(6) 0.154(4) Uani 1 1 d . . . . .
 H59A H 0.356422 1.190021 0.226681 0.231 Uiso 1 1 calc GR . . . .
 H59B H 0.255039 1.145916 0.247129 0.231 Uiso 1 1 calc GR . . . .
 H59C H 0.345898 1.142530 0.179209 0.231 Uiso 1 1 calc GR . . . .
 C9 C 0.8584(7) 0.4127(5) 1.1040(7) 0.154(5) Uani 1 1 d . . . . .
 H9A H 0.888213 0.462409 1.063457 0.231 Uiso 1 1 calc GR . . . .
 H9B H 0.911715 0.370882 1.117879 0.231 Uiso 1 1 calc GR . . . .
 H9C H 0.820389 0.425411 1.146620 0.231 Uiso 1 1 calc GR . . . .
 C57 C 0.2822(7) 0.9166(5) 0.4803(5) 0.124(3) Uani 1 1 d . . . . .
 H57A H 0.267962 0.860883 0.490391 0.186 Uiso 1 1 calc GR . . . .
 H57B H 0.219010 0.949603 0.484864 0.186 Uiso 1 1 calc GR . . . .
 H57C H 0.316654 0.914744 0.515874 0.186 Uiso 1 1 calc GR . . . .
 C8 C 0.5649(8) 0.2467(5) 1.1692(6) 0.138(4) Uani 1 1 d . . . . .
 H8A H 0.580964 0.189185 1.176420 0.207 Uiso 1 1 calc GR . . . .
 H8B H 0.502224 0.265163 1.153653 0.207 Uiso 1 1 calc GR . . . .
 H8C H 0.556925 0.252360 1.215707 0.207 Uiso 1 1 calc GR . . . .
 C83 C 0.5186(8) 0.5986(6) 0.7737(6) 0.157(4) Uani 1 1 d . . . . .
 H83A H 0.489336 0.569171 0.826670 0.236 Uiso 1 1 calc GR . . . .
 H83B H 0.521008 0.563522 0.747691 0.236 Uiso 1 1 calc GR . . . .
 H83C H 0.477170 0.648578 0.754537 0.236 Uiso 1 1 calc GR . . . .
 O1 O 0.1114(6) 0.7946(3) 0.4465(6) 0.183(4) Uani 1 1 d D U . . .
 H1 H 0.119398 0.797195 0.484125 0.275 Uiso 1 1 calc GR . . . .
 O2 O 0.1860(8) 1.1040(11) 0.0994(6) 0.306(8) Uani 1 1 d D U . . .
 H2 H 0.128133 1.110695 0.092813 0.459 Uiso 1 1 calc GR . . . .
 C0AA C 0.2037(17) 1.0189(11) 0.1459(12) 0.372(12) Uani 1 1 d D U . . .
 H0AA H 0.222232 1.024038 0.184865 0.558 Uiso 1 1 d R . . . .
 H0AB H 0.259772 0.995689 0.119035 0.558 Uiso 1 1 d R . . . .
 H0AC H 0.148242 0.983929 0.166655 0.558 Uiso 1 1 d R . . . .
 C1AA C 0.1124(12) 0.8786(7) 0.3869(10) 0.300(8) Uani 1 1 d D U . . .
 H1AA H 0.153537 0.874606 0.341879 0.449 Uiso 1 1 d R . . . .
 H1AB H 0.140507 0.916126 0.397219 0.449 Uiso 1 1 d R . . . .
 H1AC H 0.045757 0.898166 0.381569 0.449 Uiso 1 1 d R . . . .
 O0AA O 0.2230(7) 0.8435(7) 0.1353(5) 0.247(5) Uani 1 1 d D U . . .
 H0AD H 0.167474 0.822457 0.160182 0.371 Uiso 1 1 d R . . . .
 C2AA C 0.2933(11) 0.8168(11) 0.1831(7) 0.290(8) Uani 1 1 d D U . . .
 H2AA H 0.274106 0.847032 0.214057 0.435 Uiso 1 1 d R . . . .
 H2AB H 0.359756 0.830292 0.151847 0.435 Uiso 1 1 d R . . . .
 H2AC H 0.292486 0.759132 0.213417 0.435 Uiso 1 1 d 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
 C126 C126 1.385(11) 2_775 ?
 C126 C125 1.433(7) . ?
 C126 C110 1.442(7) 2_775 ?
 C125 C120 1.426(7) . ?
 C125 C124 1.400(8) . ?
 C120 C119 1.389(8) . ?
 C120 C121 1.429(7) . ?
 C110 C111 1.415(8) . ?
 C110 C119 1.429(7) . ?
 C116 C111 1.447(8) . ?
 C116 C117 1.428(8) . ?
 C116 C115 1.385(8) . ?
 C111 C112 1.445(7) . ?
 C119 C118 1.456(8) . ?
 C121 H121 0.9500 . ?
 C121 C122 1.331(8) . ?
 C118 H118 0.9500 . ?
 C118 C117 1.330(8) . ?
 C117 H117 0.9500 . ?
 C112 C124 1.440(8) 2_775 ?
 C112 C113 1.402(8) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.423(7) . ?
 C18 C17 1.378(8) . ?
 C122 H122 0.9500 . ?
 C122 C123 1.430(8) . ?
 C124 C123 1.430(7) . ?
 C37 C32 1.387(9) . ?
 C37 C36 1.406(9) . ?
 C37 C38 1.494(9) . ?
 C19 C20 1.398(8) . ?
 C19 C10 1.429(8) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.369(8) . ?
 C20 C32 1.500(8) . ?
 C20 C21 1.414(7) . ?
 C101 C115 1.500(8) . ?
 C101 C102 1.397(9) . ?
 C101 C106 1.396(9) . ?
 C32 C33 1.388(9) . ?
 C115 C114 1.419(8) . ?
 C36 H36 0.9500 . ?
 C36 C35 1.361(9) . ?
 C123 C127 1.373(8) . ?
 C63 C62 1.431(8) . ?
 C63 C64 1.405(9) . ?
 C63 C90 1.448(8) 2_666 ?
 C114 C113 1.426(8) . ?
 C114 C131 1.408(9) 2_775 ?
 C133 C132 1.389(9) . ?
 C133 C134 1.382(9) . ?
 C133 C139 1.512(10) . ?
 C35 C34 1.376(10) . ?
 C35 C39 1.511(9) . ?
 C67 C62 1.414(9) . ?
 C67 C66 1.407(9) . ?
 C67 C68 1.410(8) . ?
 C62 C61 1.426(9) . ?
 C16 H16 0.9500 . ?
 C16 C15 1.433(7) . ?
 C73 C60 1.416(9) . ?
 C73 C72 1.407(8) . ?
 C73 C74 1.423(9) . ?
 C66 H66 0.9500 . ?
 C66 C65 1.374(9) . ?
 C113 C128 1.430(8) 2_775 ?
 C10 C15 1.418(8) . ?
 C10 C11 1.419(7) . ?
 C127 C128 1.432(8) . ?
 C127 C132 1.523(8) . ?
 C102 C108 1.504(9) . ?
 C102 C103 1.390(9) . ?
 C21 C26 1.452(8) . ?
 C21 C22 1.403(8) . ?
 C26 C11 1.421(8) . ?
 C26 C25 1.410(7) . ?
 C15 C14 1.417(8) . ?
 C14 C13 1.397(7) . ?
 C14 C1 1.496(9) . ?
 C135 C136 1.339(10) . ?
 C135 C134 1.394(11) . ?
 C135 C140 1.538(9) . ?
 C60 C69 1.432(8) . ?
 C60 C61 1.416(8) . ?
 C128 C129 1.405(9) . ?
 C137 C132 1.383(9) . ?
 C137 C136 1.405(8) . ?
 C137 C138 1.517(9) . ?
 C69 C70 1.444(9) . ?
 C69 C68 1.412(9) . ?
 C24 C28 1.412(8) . ?
 C24 C25 1.450(8) . ?
 C24 C23 1.408(8) . ?
 C61 C76 1.447(8) . ?
 C71 H71 0.9500 . ?
 C71 C70 1.350(9) . ?
 C71 C72 1.359(9) . ?
 C11 C12 1.413(8) . ?
 C33 C34 1.378(10) . ?
 C33 C40 1.551(10) . ?
 C64 C88 1.417(8) . ?
 C64 C65 1.396(8) . ?
 C12 C13 1.433(8) . ?
 C12 C29 1.419(7) 2_657 ?
 C30 H30 0.9500 . ?
 C30 C28 1.439(8) . ?
 C30 C31 1.332(8) . ?
 C6 C5 1.410(10) . ?
 C6 C1 1.408(11) . ?
 C6 C7 1.482(11) . ?
 C90 C90 1.410(12) 2_666 ?
 C90 C89 1.429(9) . ?
 C51 C68 1.478(9) . ?
 C51 C52 1.438(10) . ?
 C51 C56 1.383(10) . ?
 C28 C29 1.429(9) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.335(7) . ?
 C70 H70 0.9500 . ?
 C13 C31 1.432(9) 2_657 ?
 C75 C76 1.421(9) . ?
 C75 C86 1.423(9) . ?
 C75 C74 1.379(9) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.352(12) . ?
 C25 C27 1.427(8) . ?
 C76 C89 1.419(8) 2_666 ?
 C72 H72 0.9500 . ?
 C23 H23 0.9500 . ?
 C1 C2 1.386(11) . ?
 C31 H31 0.9500 . ?
 C34 H34 0.9500 . ?
 C88 C89 1.433(8) . ?
 C88 C87 1.455(9) 2_666 ?
 C4 C3 1.350(13) . ?
 C4 C9 1.533(10) . ?
 C65 H65 0.9500 . ?
 C29 C27 1.404(8) 2_657 ?
 C108 H10A 0.9800 . ?
 C108 H10B 0.9800 . ?
 C108 H10C 0.9800 . ?
 C86 H86 0.9500 . ?
 C86 C87 1.329(8) . ?
 C81 H81 0.9500 . ?
 C81 C80 1.289(12) . ?
 C81 C82 1.423(12) . ?
 C27 C27 1.422(10) 2_657 ?
 C103 H103 0.9500 . ?
 C103 C104 1.356(10) . ?
 C74 C77 1.499(10) . ?
 C131 H13A 0.9900 . ?
 C131 H13B 0.9900 . ?
 C131 C130 1.378(9) . ?
 C106 C105 1.406(10) . ?
 C106 C107 1.505(10) . ?
 C52 C58 1.538(10) . ?
 C52 C53 1.393(9) . ?
 C78 C79 1.422(11) . ?
 C78 C77 1.418(10) . ?
 C78 C85 1.518(11) . ?
 C104 C105 1.382(11) . ?
 C104 C109 1.533(10) . ?
 C79 H79 0.9500 . ?
 C79 C80 1.392(12) . ?
 C87 H87 0.9500 . ?
 C136 H136 0.9500 . ?
 C129 H129 0.9500 . ?
 C129 C130 1.374(9) . ?
 C138 H13C 0.9800 . ?
 C138 H13D 0.9800 . ?
 C138 H13E 0.9800 . ?
 C77 C82 1.438(11) . ?
 C134 H134 0.9500 . ?
 C56 C55 1.405(10) . ?
 C56 C57 1.486(10) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C2 C3 1.399(11) . ?
 C2 C8 1.488(12) . ?
 C80 C84 1.537(13) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C130 H130 0.9500 . ?
 C53 H53 0.9500 . ?
 C53 C54 1.394(11) . ?
 C105 H105 0.9500 . ?
 C55 H55 0.9500 . ?
 C55 C54 1.405(11) . ?
 C82 C83 1.540(12) . ?
 C139 H13F 0.9800 . ?
 C139 H13G 0.9800 . ?
 C139 H13H 0.9800 . ?
 C107 H10D 0.9800 . ?
 C107 H10E 0.9800 . ?
 C107 H10F 0.9800 . ?
 C140 H14A 0.9800 . ?
 C140 H14B 0.9800 . ?
 C140 H14C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C3 H3 0.9500 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C84 H84A 0.9800 . ?
 C84 H84B 0.9800 . ?
 C84 H84C 0.9800 . ?
 C54 C59 1.508(11) . ?
 C85 H85A 0.9800 . ?
 C85 H85B 0.9800 . ?
 C85 H85C 0.9800 . ?
 C109 H10G 0.9800 . ?
 C109 H10H 0.9800 . ?
 C109 H10I 0.9800 . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C83 H83A 0.9800 . ?
 C83 H83B 0.9800 . ?
 C83 H83C 0.9800 . ?
 O1 H1 0.8400 . ?
 O1 C1AA 1.493(8) . ?
 O2 H2 0.8400 . ?
 O2 C0AA 1.450(10) . ?
 C0AA H0AA 0.9594 . ?
 C0AA H0AB 0.9599 . ?
 C0AA H0AC 0.9602 . ?
 C1AA H1AA 0.9603 . ?
 C1AA H1AB 0.9595 . ?
 C1AA H1AC 0.9602 . ?
 O0AA H0AD 0.8400 . ?
 O0AA C2AA 1.481(8) . ?
 C2AA H2AA 0.9599 . ?
 C2AA H2AB 0.9603 . ?
 C2AA H2AC 0.9602 . ?

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
 C126 C126 C125 121.0(6) 2_775 . ?
 C126 C126 C110 119.7(6) 2_775 2_775 ?
 C125 C126 C110 119.3(5) . 2_775 ?
 C120 C125 C126 119.1(6) . . ?
 C124 C125 C126 120.2(5) . . ?
 C124 C125 C120 120.6(5) . . ?
 C125 C120 C121 117.0(6) . . ?
 C119 C120 C125 120.3(5) . . ?
 C119 C120 C121 122.6(5) . . ?
 C111 C110 C126 120.2(5) . 2_775 ?
 C111 C110 C119 120.7(5) . . ?
 C119 C110 C126 119.1(6) . 2_775 ?
 C117 C116 C111 115.7(6) . . ?
 C115 C116 C111 121.5(5) . . ?
 C115 C116 C117 122.8(6) . . ?
 C110 C111 C116 121.7(5) . . ?
 C110 C111 C112 120.6(6) . . ?
 C112 C111 C116 117.7(6) . . ?
 C120 C119 C110 120.7(5) . . ?
 C120 C119 C118 123.4(5) . . ?
 C110 C119 C118 115.8(6) . . ?
 C120 C121 H121 118.8 . . ?
 C122 C121 C120 122.4(6) . . ?
 C122 C121 H121 118.8 . . ?
 C119 C118 H118 118.5 . . ?
 C117 C118 C119 123.1(5) . . ?
 C117 C118 H118 118.5 . . ?
 C116 C117 H117 118.5 . . ?
 C118 C117 C116 123.0(6) . . ?
 C118 C117 H117 118.5 . . ?
 C124 C112 C111 118.1(6) 2_775 . ?
 C113 C112 C111 120.4(6) . . ?
 C113 C112 C124 121.5(5) . 2_775 ?
 C19 C18 H18 119.9 . . ?
 C17 C18 H18 119.9 . . ?
 C17 C18 C19 120.3(6) . . ?
 C121 C122 H122 118.9 . . ?
 C121 C122 C123 122.3(6) . . ?
 C123 C122 H122 118.9 . . ?
 C125 C124 C112 121.6(5) . 2_775 ?
 C125 C124 C123 120.9(5) . . ?
 C123 C124 C112 117.5(6) . 2_775 ?
 C32 C37 C36 118.3(7) . . ?
 C32 C37 C38 121.7(6) . . ?
 C36 C37 C38 120.0(7) . . ?
 C18 C19 C10 118.2(6) . . ?
 C20 C19 C18 121.2(6) . . ?
 C20 C19 C10 120.6(5) . . ?
 C18 C17 H17 118.9 . . ?
 C16 C17 C18 122.2(5) . . ?
 C16 C17 H17 118.9 . . ?
 C19 C20 C32 119.8(5) . . ?
 C19 C20 C21 121.1(5) . . ?
 C21 C20 C32 119.0(5) . . ?
 C102 C101 C115 119.9(6) . . ?
 C106 C101 C115 119.9(7) . . ?
 C106 C101 C102 120.2(7) . . ?
 C37 C32 C20 118.8(7) . . ?
 C37 C32 C33 120.4(6) . . ?
 C33 C32 C20 120.8(7) . . ?
 C116 C115 C101 119.3(5) . . ?
 C116 C115 C114 120.0(6) . . ?
 C114 C115 C101 120.6(6) . . ?
 C37 C36 H36 119.1 . . ?
 C35 C36 C37 121.7(7) . . ?
 C35 C36 H36 119.1 . . ?
 C122 C123 C124 116.7(6) . . ?
 C127 C123 C122 122.0(5) . . ?
 C127 C123 C124 121.3(6) . . ?
 C62 C63 C90 118.1(7) . 2_666 ?
 C64 C63 C62 120.3(6) . . ?
 C64 C63 C90 121.5(6) . 2_666 ?
 C115 C114 C113 120.1(6) . . ?
 C131 C114 C115 121.7(6) 2_775 . ?
 C131 C114 C113 118.1(6) 2_775 . ?
 C132 C133 C139 120.9(6) . . ?
 C134 C133 C132 118.5(8) . . ?
 C134 C133 C139 120.5(7) . . ?
 C36 C35 C34 118.6(7) . . ?
 C36 C35 C39 120.2(8) . . ?
 C34 C35 C39 121.2(8) . . ?
 C66 C67 C62 118.7(6) . . ?
 C66 C67 C68 120.8(6) . . ?
 C68 C67 C62 120.6(7) . . ?
 C67 C62 C63 119.4(7) . . ?
 C67 C62 C61 119.6(6) . . ?
 C61 C62 C63 120.9(6) . . ?
 C17 C16 H16 119.8 . . ?
 C17 C16 C15 120.3(6) . . ?
 C15 C16 H16 119.8 . . ?
 C60 C73 C74 118.8(6) . . ?
 C72 C73 C60 118.6(6) . . ?
 C72 C73 C74 122.6(7) . . ?
 C67 C66 H66 119.4 . . ?
 C65 C66 C67 121.2(7) . . ?
 C65 C66 H66 119.4 . . ?
 C112 C113 C114 120.3(6) . . ?
 C112 C113 C128 119.7(6) . 2_775 ?
 C114 C113 C128 120.0(6) . 2_775 ?
 C15 C10 C19 120.8(5) . . ?
 C15 C10 C11 119.4(5) . . ?
 C11 C10 C19 119.8(6) . . ?
 C123 C127 C128 121.5(5) . . ?
 C123 C127 C132 121.1(6) . . ?
 C128 C127 C132 117.5(6) . . ?
 C101 C102 C108 120.9(6) . . ?
 C103 C102 C101 119.1(7) . . ?
 C103 C102 C108 120.0(7) . . ?
 C20 C21 C26 118.5(6) . . ?
 C22 C21 C20 123.5(6) . . ?
 C22 C21 C26 118.0(5) . . ?
 C11 C26 C21 120.3(5) . . ?
 C25 C26 C21 120.3(6) . . ?
 C25 C26 C11 119.3(6) . . ?
 C10 C15 C16 118.1(6) . . ?
 C14 C15 C16 120.9(6) . . ?
 C14 C15 C10 121.0(5) . . ?
 C15 C14 C1 120.0(5) . . ?
 C13 C14 C15 118.9(6) . . ?
 C13 C14 C1 121.0(6) . . ?
 C136 C135 C134 119.8(7) . . ?
 C136 C135 C140 120.6(8) . . ?
 C134 C135 C140 119.4(8) . . ?
 C73 C60 C69 120.7(6) . . ?
 C73 C60 C61 120.5(6) . . ?
 C61 C60 C69 118.8(7) . . ?
 C113 C128 C127 118.6(6) 2_775 . ?
 C129 C128 C113 118.8(6) . 2_775 ?
 C129 C128 C127 122.7(6) . . ?
 C132 C137 C136 118.6(7) . . ?
 C132 C137 C138 121.5(6) . . ?
 C136 C137 C138 119.9(7) . . ?
 C60 C69 C70 116.7(7) . . ?
 C68 C69 C60 120.7(6) . . ?
 C68 C69 C70 122.5(6) . . ?
 C28 C24 C25 118.5(6) . . ?
 C23 C24 C28 123.8(6) . . ?
 C23 C24 C25 117.6(5) . . ?
 C133 C132 C127 121.0(6) . . ?
 C137 C132 C133 120.9(6) . . ?
 C137 C132 C127 118.1(6) . . ?
 C62 C61 C76 120.7(6) . . ?
 C60 C61 C62 120.5(6) . . ?
 C60 C61 C76 118.7(7) . . ?
 C70 C71 H71 118.7 . . ?
 C70 C71 C72 122.5(7) . . ?
 C72 C71 H71 118.7 . . ?
 C10 C11 C26 119.6(5) . . ?
 C12 C11 C10 120.2(6) . . ?
 C12 C11 C26 120.2(5) . . ?
 C32 C33 C40 120.8(7) . . ?
 C34 C33 C32 119.0(8) . . ?
 C34 C33 C40 120.1(8) . . ?
 C63 C64 C88 118.9(6) . . ?
 C65 C64 C63 118.7(6) . . ?
 C65 C64 C88 122.3(7) . . ?
 C11 C12 C13 119.1(5) . . ?
 C11 C12 C29 120.2(6) . 2_657 ?
 C29 C12 C13 120.7(6) 2_657 . ?
 C28 C30 H30 118.8 . . ?
 C31 C30 H30 118.8 . . ?
 C31 C30 C28 122.3(6) . . ?
 C5 C6 C7 121.6(9) . . ?
 C1 C6 C5 116.3(9) . . ?
 C1 C6 C7 122.1(8) . . ?
 C90 C90 C63 118.7(9) 2_666 2_666 ?
 C90 C90 C89 120.7(8) 2_666 . ?
 C89 C90 C63 120.6(6) . 2_666 ?
 C52 C51 C68 119.7(7) . . ?
 C56 C51 C68 123.1(8) . . ?
 C56 C51 C52 117.2(7) . . ?
 C24 C28 C30 121.9(6) . . ?
 C24 C28 C29 120.8(6) . . ?
 C29 C28 C30 117.4(5) . . ?
 C21 C22 H22 119.2 . . ?
 C23 C22 C21 121.6(6) . . ?
 C23 C22 H22 119.2 . . ?
 C69 C70 H70 119.6 . . ?
 C71 C70 C69 120.7(6) . . ?
 C71 C70 H70 119.6 . . ?
 C14 C13 C12 121.3(6) . . ?
 C14 C13 C31 121.4(6) . 2_657 ?
 C31 C13 C12 117.2(5) 2_657 . ?
 C76 C75 C86 117.6(6) . . ?
 C74 C75 C76 119.2(6) . . ?
 C74 C75 C86 123.2(7) . . ?
 C6 C5 H5 118.1 . . ?
 C4 C5 C6 123.9(9) . . ?
 C4 C5 H5 118.1 . . ?
 C26 C25 C24 119.0(6) . . ?
 C26 C25 C27 120.4(6) . . ?
 C27 C25 C24 120.6(5) . . ?
 C75 C76 C61 120.2(6) . . ?
 C89 C76 C61 118.4(7) 2_666 . ?
 C89 C76 C75 121.3(6) 2_666 . ?
 C73 C72 H72 119.6 . . ?
 C71 C72 C73 120.7(7) . . ?
 C71 C72 H72 119.6 . . ?
 C24 C23 H23 118.3 . . ?
 C22 C23 C24 123.4(6) . . ?
 C22 C23 H23 118.3 . . ?
 C6 C1 C14 118.8(9) . . ?
 C2 C1 C14 120.1(8) . . ?
 C2 C1 C6 121.1(8) . . ?
 C30 C31 C13 122.3(6) . 2_657 ?
 C30 C31 H31 118.9 . . ?
 C13 C31 H31 118.9 2_657 . ?
 C67 C68 C69 119.8(6) . . ?
 C67 C68 C51 118.2(7) . . ?
 C69 C68 C51 122.0(6) . . ?
 C35 C34 C33 122.0(8) . . ?
 C35 C34 H34 119.0 . . ?
 C33 C34 H34 119.0 . . ?
 C64 C88 C89 121.0(7) . . ?
 C64 C88 C87 122.3(6) . 2_666 ?
 C89 C88 C87 116.7(6) . 2_666 ?
 C5 C4 C9 122.4(11) . . ?
 C3 C4 C5 117.5(8) . . ?
 C3 C4 C9 120.0(11) . . ?
 C66 C65 C64 121.6(7) . . ?
 C66 C65 H65 119.2 . . ?
 C64 C65 H65 119.2 . . ?
 C12 C29 C28 120.0(6) 2_657 . ?
 C27 C29 C12 119.8(6) 2_657 2_657 ?
 C27 C29 C28 120.0(5) 2_657 . ?
 C102 C108 H10A 109.5 . . ?
 C102 C108 H10B 109.5 . . ?
 C102 C108 H10C 109.5 . . ?
 H10A C108 H10B 109.5 . . ?
 H10A C108 H10C 109.5 . . ?
 H10B C108 H10C 109.5 . . ?
 C90 C89 C88 119.1(6) . . ?
 C76 C89 C90 121.2(6) 2_666 . ?
 C76 C89 C88 119.7(7) 2_666 . ?
 C75 C86 H86 119.0 . . ?
 C87 C86 C75 122.1(7) . . ?
 C87 C86 H86 119.0 . . ?
 C80 C81 H81 118.7 . . ?
 C80 C81 C82 122.7(10) . . ?
 C82 C81 H81 118.7 . . ?
 C29 C27 C25 120.0(5) 2_657 . ?
 C29 C27 C27 121.0(7) 2_657 2_657 ?
 C27 C27 C25 119.0(7) 2_657 . ?
 C102 C103 H103 118.7 . . ?
 C104 C103 C102 122.6(8) . . ?
 C104 C103 H103 118.7 . . ?
 C73 C74 C77 118.5(6) . . ?
 C75 C74 C73 122.4(7) . . ?
 C75 C74 C77 118.6(6) . . ?
 C114 C131 H13A 107.1 2_775 . ?
 C114 C131 H13B 107.1 2_775 . ?
 H13A C131 H13B 106.8 . . ?
 C130 C131 C114 121.1(7) . 2_775 ?
 C130 C131 H13A 107.1 . . ?
 C130 C131 H13B 107.1 . . ?
 C101 C106 C105 117.5(8) . . ?
 C101 C106 C107 122.7(7) . . ?
 C105 C106 C107 119.8(8) . . ?
 C51 C52 C58 121.1(6) . . ?
 C53 C52 C51 121.2(8) . . ?
 C53 C52 C58 117.7(8) . . ?
 C79 C78 C85 122.8(9) . . ?
 C77 C78 C79 118.2(9) . . ?
 C77 C78 C85 119.0(9) . . ?
 C103 C104 C105 117.7(8) . . ?
 C103 C104 C109 120.9(9) . . ?
 C105 C104 C109 121.3(9) . . ?
 C78 C79 H79 118.5 . . ?
 C80 C79 C78 123.0(9) . . ?
 C80 C79 H79 118.5 . . ?
 C88 C87 H87 118.7 2_666 . ?
 C86 C87 C88 122.6(6) . 2_666 ?
 C86 C87 H87 118.7 . . ?
 C135 C136 C137 121.2(8) . . ?
 C135 C136 H136 119.4 . . ?
 C137 C136 H136 119.4 . . ?
 C128 C129 H129 119.7 . . ?
 C130 C129 C128 120.5(7) . . ?
 C130 C129 H129 119.7 . . ?
 C137 C138 H13C 109.5 . . ?
 C137 C138 H13D 109.5 . . ?
 C137 C138 H13E 109.5 . . ?
 H13C C138 H13D 109.5 . . ?
 H13C C138 H13E 109.5 . . ?
 H13D C138 H13E 109.5 . . ?
 C78 C77 C74 123.2(9) . . ?
 C78 C77 C82 116.5(9) . . ?
 C82 C77 C74 120.3(9) . . ?
 C133 C134 C135 120.9(7) . . ?
 C133 C134 H134 119.6 . . ?
 C135 C134 H134 119.6 . . ?
 C51 C56 C55 120.9(9) . . ?
 C51 C56 C57 119.8(7) . . ?
 C55 C56 C57 119.3(8) . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C1 C2 C3 117.6(10) . . ?
 C1 C2 C8 121.2(8) . . ?
 C3 C2 C8 121.2(10) . . ?
 C81 C80 C79 118.8(11) . . ?
 C81 C80 C84 128.6(12) . . ?
 C79 C80 C84 112.5(12) . . ?
 C52 C58 H58A 109.5 . . ?
 C52 C58 H58B 109.5 . . ?
 C52 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C131 C130 H130 119.3 . . ?
 C129 C130 C131 121.4(7) . . ?
 C129 C130 H130 119.3 . . ?
 C52 C53 H53 119.4 . . ?
 C54 C53 C52 121.2(9) . . ?
 C54 C53 H53 119.4 . . ?
 C106 C105 H105 118.6 . . ?
 C104 C105 C106 122.8(8) . . ?
 C104 C105 H105 118.6 . . ?
 C56 C55 H55 119.0 . . ?
 C54 C55 C56 122.0(9) . . ?
 C54 C55 H55 119.0 . . ?
 C81 C82 C77 120.3(9) . . ?
 C81 C82 C83 122.9(10) . . ?
 C77 C82 C83 116.8(9) . . ?
 C133 C139 H13F 109.5 . . ?
 C133 C139 H13G 109.5 . . ?
 C133 C139 H13H 109.5 . . ?
 H13F C139 H13G 109.5 . . ?
 H13F C139 H13H 109.5 . . ?
 H13G C139 H13H 109.5 . . ?
 C106 C107 H10D 109.5 . . ?
 C106 C107 H10E 109.5 . . ?
 C106 C107 H10F 109.5 . . ?
 H10D C107 H10E 109.5 . . ?
 H10D C107 H10F 109.5 . . ?
 H10E C107 H10F 109.5 . . ?
 C135 C140 H14A 109.5 . . ?
 C135 C140 H14B 109.5 . . ?
 C135 C140 H14C 109.5 . . ?
 H14A C140 H14B 109.5 . . ?
 H14A C140 H14C 109.5 . . ?
 H14B C140 H14C 109.5 . . ?
 C35 C39 H39A 109.5 . . ?
 C35 C39 H39B 109.5 . . ?
 C35 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C6 C7 H7A 109.5 . . ?
 C6 C7 H7B 109.5 . . ?
 C6 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C4 C3 C2 123.6(10) . . ?
 C4 C3 H3 118.2 . . ?
 C2 C3 H3 118.2 . . ?
 C33 C40 H40A 109.5 . . ?
 C33 C40 H40B 109.5 . . ?
 C33 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C80 C84 H84A 109.5 . . ?
 C80 C84 H84B 109.5 . . ?
 C80 C84 H84C 109.5 . . ?
 H84A C84 H84B 109.5 . . ?
 H84A C84 H84C 109.5 . . ?
 H84B C84 H84C 109.5 . . ?
 C53 C54 C55 117.5(8) . . ?
 C53 C54 C59 123.8(10) . . ?
 C55 C54 C59 118.8(9) . . ?
 C78 C85 H85A 109.5 . . ?
 C78 C85 H85B 109.5 . . ?
 C78 C85 H85C 109.5 . . ?
 H85A C85 H85B 109.5 . . ?
 H85A C85 H85C 109.5 . . ?
 H85B C85 H85C 109.5 . . ?
 C104 C109 H10G 109.5 . . ?
 C104 C109 H10H 109.5 . . ?
 C104 C109 H10I 109.5 . . ?
 H10G C109 H10H 109.5 . . ?
 H10G C109 H10I 109.5 . . ?
 H10H C109 H10I 109.5 . . ?
 C54 C59 H59A 109.5 . . ?
 C54 C59 H59B 109.5 . . ?
 C54 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C4 C9 H9A 109.5 . . ?
 C4 C9 H9B 109.5 . . ?
 C4 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C56 C57 H57A 109.5 . . ?
 C56 C57 H57B 109.5 . . ?
 C56 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C2 C8 H8A 109.5 . . ?
 C2 C8 H8B 109.5 . . ?
 C2 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C82 C83 H83A 109.5 . . ?
 C82 C83 H83B 109.5 . . ?
 C82 C83 H83C 109.5 . . ?
 H83A C83 H83B 109.5 . . ?
 H83A C83 H83C 109.5 . . ?
 H83B C83 H83C 109.5 . . ?
 C1AA O1 H1 109.5 . . ?
 C0AA O2 H2 109.5 . . ?
 O2 C0AA H0AA 101.7 . . ?
 O2 C0AA H0AB 109.2 . . ?
 O2 C0AA H0AC 117.2 . . ?
 H0AA C0AA H0AB 109.5 . . ?
 H0AA C0AA H0AC 109.5 . . ?
 H0AB C0AA H0AC 109.5 . . ?
 O1 C1AA H1AA 106.8 . . ?
 O1 C1AA H1AB 110.9 . . ?
 O1 C1AA H1AC 110.7 . . ?
 H1AA C1AA H1AB 109.5 . . ?
 H1AA C1AA H1AC 109.4 . . ?
 H1AB C1AA H1AC 109.5 . . ?
 C2AA O0AA H0AD 109.5 . . ?
 O0AA C2AA H2AA 107.5 . . ?
 O0AA C2AA H2AB 108.1 . . ?
 O0AA C2AA H2AC 112.8 . . ?
 H2AA C2AA H2AB 109.4 . . ?
 H2AA C2AA H2AC 109.5 . . ?
 H2AB C2AA H2AC 109.5 . . ?

_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 0.500 111.3 35.7 ?
 2 0.147 0.534 0.267 9.4 0.4 ?
 3 0.443 0.767 0.191 53.1 7.8 ?
 4 0.557 0.233 0.809 53.1 7.8 ?
 5 0.853 0.466 0.733 9.4 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  3.440
_oxdiff_exptl_absorpt_empirical_full_min  0.531
