#------------------------------------------------------------------------------
#$Date: 2019-12-19 01:40:44 +0200 (Thu, 19 Dec 2019) $
#$Revision: 245334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/38/4133804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133804
loop_
_publ_author_name
'Stauber, Julia M.'
'Qian, Elaine Anne'
'Han, Yanxiao'
'Rheingold, Arnold L.'
'Král, Petr'
'Fujita, Daishi'
'Spokoyny, Alexander M.'
_publ_section_title
;
 An Organometallic Strategy for Assembling Atomically Precise Hybrid
 Nanomaterials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10770
_journal_year                    2019
_chemical_formula_moiety         'C84 H72 B12 I12 O12'
_chemical_formula_sum            'C84 H72 B12 I12 O12'
_chemical_formula_weight         2925.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                113.864(3)
_cell_angle_beta                 90.520(3)
_cell_angle_gamma                109.249(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6995(10)
_cell_length_b                   15.7093(14)
_cell_length_c                   16.1872(14)
_cell_measurement_reflns_used    8558
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.378
_cell_measurement_theta_min      2.301
_cell_volume                     2316.9(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.056
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  0.1480
_exptl_absorpt_correction_T_min  0.0945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.6385. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0308
_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)+(0.0245P)²+0.4034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6705
_reflns_number_total             8477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10770_si_002.cif
_cod_data_source_block           spok118_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4133804
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.737
_shelx_estimated_absorpt_t_min   0.347
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B),
 C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.65210(4) 0.44753(2) 0.06814(2) 0.03460(10) Uani 1 1 d .
I2 I 0.39173(3) 0.31505(2) 0.25952(2) 0.02749(9) Uani 1 1 d .
I3 I 0.61612(4) 0.83480(2) 1.02994(2) 0.02758(9) Uani 1 1 d .
I4 I -0.19396(3) 0.35544(2) 0.29852(2) 0.03287(10) Uani 1 1 d .
I5 I -0.00642(3) 1.14266(3) 0.13661(2) 0.03122(9) Uani 1 1 d .
I6 I -0.03427(3) 0.30953(2) 0.01895(2) 0.02665(9) Uani 1 1 d .
O1 O 0.6795(3) 0.9269(2) 0.35427(19) 0.0149(7) Uani 1 1 d .
O2 O 0.5745(3) 0.8199(2) 0.49031(19) 0.0151(7) Uani 1 1 d .
O3 O 0.5524(3) 0.9897(2) 0.68517(19) 0.0146(7) Uani 1 1 d .
O4 O 0.2800(3) 0.83798(19) 0.53935(19) 0.0134(7) Uani 1 1 d .
O5 O 0.2015(3) 0.9559(2) 0.42454(19) 0.0158(7) Uani 1 1 d .
O6 O 0.3499(3) 0.79735(19) 0.33118(18) 0.0128(6) Uani 1 1 d .
C1 C 0.7853(4) 0.8946(3) 0.3699(3) 0.0171(10) Uani 1 1 d .
H1A H 0.789868 0.896654 0.431810 0.020 Uiso 1 1 calc R
H1B H 0.872515 0.940281 0.366522 0.020 Uiso 1 1 calc R
C2 C 0.7588(4) 0.7897(3) 0.2989(3) 0.0160(10) Uani 1 1 d .
C3 C 0.7607(5) 0.7149(3) 0.3229(3) 0.0210(11) Uani 1 1 d .
H3 H 0.779868 0.730196 0.385789 0.025 Uiso 1 1 calc R
C4 C 0.7355(5) 0.6188(3) 0.2577(3) 0.0240(11) Uani 1 1 d .
H4 H 0.739405 0.568791 0.275355 0.029 Uiso 1 1 calc R
C5 C 0.7047(4) 0.5963(3) 0.1668(3) 0.0204(11) Uani 1 1 d .
C6 C 0.7011(5) 0.6685(3) 0.1397(3) 0.0212(11) Uani 1 1 d .
H6 H 0.679491 0.652261 0.076824 0.025 Uiso 1 1 calc R
C7 C 0.7295(4) 0.7648(3) 0.2060(3) 0.0196(11) Uani 1 1 d .
H7 H 0.728958 0.815154 0.187954 0.024 Uiso 1 1 calc R
C8 C 0.5256(4) 0.7664(3) 0.5460(3) 0.0158(10) Uani 1 1 d .
H8A H 0.445426 0.778718 0.570065 0.019 Uiso 1 1 calc R
H8B H 0.595862 0.788838 0.598421 0.019 Uiso 1 1 calc R
C9 C 0.4910(4) 0.6577(3) 0.4850(3) 0.0136(10) Uani 1 1 d .
C10 C 0.3618(4) 0.5993(3) 0.4363(3) 0.0182(10) Uani 1 1 d .
H10 H 0.293507 0.626903 0.446039 0.022 Uiso 1 1 calc R
C11 C 0.3319(5) 0.5006(3) 0.3734(3) 0.0226(11) Uani 1 1 d .
H11 H 0.243068 0.460406 0.341212 0.027 Uiso 1 1 calc R
C12 C 0.4316(5) 0.4614(3) 0.3579(3) 0.0185(10) Uani 1 1 d .
C13 C 0.5611(4) 0.5181(3) 0.4072(3) 0.0191(11) Uani 1 1 d .
H13 H 0.628905 0.490031 0.397497 0.023 Uiso 1 1 calc R
C14 C 0.5895(4) 0.6160(3) 0.4707(3) 0.0190(11) Uani 1 1 d .
H14 H 0.677391 0.655100 0.504920 0.023 Uiso 1 1 calc R
C15 C 0.4526(5) 0.9770(4) 0.7421(3) 0.0203(11) Uani 1 1 d .
H15A H 0.366287 0.926409 0.703309 0.024 Uiso 1 1 calc R
H15B H 0.439043 1.040953 0.775502 0.024 Uiso 1 1 calc R
C16 C 0.4943(4) 0.9443(3) 0.8094(3) 0.0149(10) Uani 1 1 d .
C17 C 0.3980(4) 0.8980(3) 0.8488(3) 0.0153(10) Uani 1 1 d .
H17 H 0.306805 0.887201 0.832242 0.018 Uiso 1 1 calc R
C18 C 0.4304(5) 0.8667(3) 0.9121(3) 0.0201(11) Uani 1 1 d .
H18 H 0.362403 0.833600 0.937760 0.024 Uiso 1 1 calc R
C19 C 0.5635(5) 0.8847(3) 0.9370(3) 0.0170(10) Uani 1 1 d .
C20 C 0.6629(5) 0.9328(3) 0.9008(3) 0.0214(11) Uani 1 1 d .
H20 H 0.754292 0.945403 0.919132 0.026 Uiso 1 1 calc R
C21 C 0.6281(5) 0.9630(3) 0.8370(3) 0.0198(11) Uani 1 1 d .
H21 H 0.696390 0.996704 0.811991 0.024 Uiso 1 1 calc R
C22 C 0.1377(4) 0.8204(3) 0.5346(3) 0.0199(11) Uani 1 1 d .
H22A H 0.114506 0.858760 0.505182 0.024 Uiso 1 1 calc R
H22B H 0.115149 0.843159 0.597187 0.024 Uiso 1 1 calc R
C23 C 0.0586(4) 0.7103(3) 0.4799(3) 0.0163(10) Uani 1 1 d .
C24 C -0.0236(4) 0.6546(3) 0.5194(3) 0.0207(11) Uani 1 1 d .
H24 H -0.031674 0.686181 0.581921 0.025 Uiso 1 1 calc R
C25 C -0.0949(4) 0.5528(3) 0.4689(3) 0.0226(11) Uani 1 1 d .
H25 H -0.151535 0.514584 0.496210 0.027 Uiso 1 1 calc R
C26 C -0.0814(4) 0.5082(3) 0.3776(3) 0.0200(11) Uani 1 1 d .
C27 C 0.0017(5) 0.5625(3) 0.3382(3) 0.0211(11) Uani 1 1 d .
H27 H 0.011320 0.530696 0.275972 0.025 Uiso 1 1 calc R
C28 C 0.0705(4) 0.6625(3) 0.3884(3) 0.0220(11) Uani 1 1 d .
H28 H 0.127354 0.700048 0.360636 0.026 Uiso 1 1 calc R
C29 C 0.1399(4) 0.8977(3) 0.3308(3) 0.0179(10) Uani 1 1 d .
H29A H 0.058411 0.841491 0.325952 0.021 Uiso 1 1 calc R
H29B H 0.202595 0.869134 0.295269 0.021 Uiso 1 1 calc R
C30 C 0.1018(4) 0.9583(3) 0.2902(3) 0.0134(10) Uani 1 1 d .
C31 C 0.1326(4) 1.0603(3) 0.3363(3) 0.0187(10) Uani 1 1 d .
H31 H 0.176756 1.094785 0.398118 0.022 Uiso 1 1 calc R
C32 C 0.1004(4) 1.1128(3) 0.2942(3) 0.0211(11) Uani 1 1 d .
H32 H 0.122694 1.182873 0.326771 0.025 Uiso 1 1 calc R
C33 C 0.0349(4) 1.0624(3) 0.2037(3) 0.0202(11) Uani 1 1 d .
C34 C 0.0006(4) 0.9605(4) 0.1568(3) 0.0235(11) Uani 1 1 d .
H34 H -0.045079 0.925807 0.095332 0.028 Uiso 1 1 calc R
C35 C 0.0338(4) 0.9094(3) 0.2005(3) 0.0196(11) Uani 1 1 d .
H35 H 0.009590 0.839002 0.168464 0.024 Uiso 1 1 calc R
C36 C 0.4152(4) 0.7330(3) 0.2733(3) 0.0173(10) Uani 1 1 d .
H36A H 0.476957 0.723246 0.311602 0.021 Uiso 1 1 calc R
H36B H 0.468338 0.764198 0.236365 0.021 Uiso 1 1 calc R
C37 C 0.3094(4) 0.6338(3) 0.2112(3) 0.0154(10) Uani 1 1 d .
C38 C 0.3333(5) 0.5463(3) 0.1894(3) 0.0201(11) Uani 1 1 d .
H38 H 0.417221 0.549906 0.213488 0.024 Uiso 1 1 calc R
C39 C 0.2383(4) 0.4541(3) 0.1338(3) 0.0197(11) Uani 1 1 d .
H39 H 0.256035 0.394722 0.119432 0.024 Uiso 1 1 calc R
C40 C 0.1157(5) 0.4499(3) 0.0990(3) 0.0184(10) Uani 1 1 d .
C41 C 0.0904(4) 0.5353(3) 0.1173(3) 0.0173(10) Uani 1 1 d .
H41 H 0.006901 0.531309 0.092237 0.021 Uiso 1 1 calc R
C42 C 0.1876(4) 0.6277(3) 0.1727(3) 0.0174(10) Uani 1 1 d .
H42 H 0.171155 0.687055 0.184567 0.021 Uiso 1 1 calc R
B1 B 0.6006(5) 0.9550(3) 0.4221(3) 0.0124(11) Uani 1 1 d .
B2 B 0.5432(5) 0.9007(3) 0.4969(3) 0.0115(11) Uani 1 1 d .
B3 B 0.5217(5) 0.9906(3) 0.6024(3) 0.0133(11) Uani 1 1 d .
B4 B 0.3701(5) 0.9117(3) 0.5224(3) 0.0135(11) Uani 1 1 d .
B5 B 0.4194(5) 0.8864(3) 0.4039(3) 0.0138(11) Uani 1 1 d .
B6 B 0.3338(5) 0.9702(3) 0.4547(3) 0.0113(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B1 O1 C1 120.7(3) . .
B2 O2 C8 122.9(3) . .
B3 O3 C15 121.1(3) . .
B4 O4 C22 123.5(3) . .
B6 O5 C29 122.0(3) . .
B5 O6 C36 122.5(3) . .
O1 C1 H1A 109.7 . .
O1 C1 H1B 109.7 . .
O1 C1 C2 109.9(3) . .
H1A C1 H1B 108.2 . .
C2 C1 H1A 109.7 . .
C2 C1 H1B 109.7 . .
C3 C2 C1 121.8(4) . .
C3 C2 C7 117.8(4) . .
C7 C2 C1 120.4(4) . .
C2 C3 H3 119.2 . .
C4 C3 C2 121.6(4) . .
C4 C3 H3 119.2 . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.1(4) . .
C5 C4 H4 120.5 . .
C4 C5 I1 119.1(3) . .
C4 C5 C6 121.2(4) . .
C6 C5 I1 119.6(3) . .
C5 C6 H6 120.6 . .
C7 C6 C5 118.7(4) . .
C7 C6 H6 120.6 . .
C2 C7 H7 119.2 . .
C6 C7 C2 121.5(4) . .
C6 C7 H7 119.2 . .
O2 C8 H8A 110.4 . .
O2 C8 H8B 110.4 . .
O2 C8 C9 106.7(3) . .
H8A C8 H8B 108.6 . .
C9 C8 H8A 110.4 . .
C9 C8 H8B 110.4 . .
C10 C9 C8 120.1(4) . .
C14 C9 C8 120.5(4) . .
C14 C9 C10 119.2(4) . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.4(4) . .
C11 C10 H10 119.8 . .
C10 C11 H11 120.2 . .
C12 C11 C10 119.7(4) . .
C12 C11 H11 120.2 . .
C11 C12 I2 120.6(3) . .
C11 C12 C13 120.8(4) . .
C13 C12 I2 118.5(3) . .
C12 C13 H13 120.5 . .
C14 C13 C12 119.0(4) . .
C14 C13 H13 120.5 . .
C9 C14 H14 119.6 . .
C13 C14 C9 120.8(4) . .
C13 C14 H14 119.6 . .
O3 C15 H15A 109.5 . .
O3 C15 H15B 109.5 . .
O3 C15 C16 110.8(3) . .
H15A C15 H15B 108.1 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
C17 C16 C15 119.1(4) . .
C17 C16 C21 118.3(4) . .
C21 C16 C15 122.6(4) . .
C16 C17 H17 119.1 . .
C16 C17 C18 121.8(4) . .
C18 C17 H17 119.1 . .
C17 C18 H18 120.8 . .
C19 C18 C17 118.5(4) . .
C19 C18 H18 120.8 . .
C18 C19 I3 119.6(3) . .
C20 C19 I3 118.9(3) . .
C20 C19 C18 121.4(4) . .
C19 C20 H20 120.5 . .
C19 C20 C21 119.1(4) . .
C21 C20 H20 120.5 . .
C16 C21 H21 119.6 . .
C20 C21 C16 120.8(4) . .
C20 C21 H21 119.6 . .
O4 C22 H22A 109.8 . .
O4 C22 H22B 109.8 . .
O4 C22 C23 109.3(3) . .
H22A C22 H22B 108.3 . .
C23 C22 H22A 109.8 . .
C23 C22 H22B 109.8 . .
C24 C23 C22 121.2(4) . .
C24 C23 C28 118.8(4) . .
C28 C23 C22 120.0(4) . .
C23 C24 H24 119.5 . .
C23 C24 C25 120.9(4) . .
C25 C24 H24 119.5 . .
C24 C25 H25 120.8 . .
C24 C25 C26 118.5(4) . .
C26 C25 H25 120.8 . .
C25 C26 I4 119.1(3) . .
C27 C26 I4 119.8(3) . .
C27 C26 C25 121.0(4) . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.8(4) . .
C28 C27 H27 120.1 . .
C23 C28 H28 119.5 . .
C27 C28 C23 120.9(4) . .
C27 C28 H28 119.5 . .
O5 C29 H29A 109.2 . .
O5 C29 H29B 109.2 . .
O5 C29 C30 112.2(3) . .
H29A C29 H29B 107.9 . .
C30 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
C31 C30 C29 123.8(4) . .
C31 C30 C35 118.1(4) . .
C35 C30 C29 118.2(4) . .
C30 C31 H31 119.4 . .
C32 C31 C30 121.2(4) . .
C32 C31 H31 119.4 . .
C31 C32 H32 120.2 . .
C31 C32 C33 119.6(4) . .
C33 C32 H32 120.2 . .
C32 C33 I5 120.0(3) . .
C34 C33 I5 119.7(3) . .
C34 C33 C32 120.3(4) . .
C33 C34 H34 120.5 . .
C33 C34 C35 119.0(4) . .
C35 C34 H34 120.5 . .
C30 C35 H35 119.1 . .
C34 C35 C30 121.7(4) . .
C34 C35 H35 119.1 . .
O6 C36 H36A 109.9 . .
O6 C36 H36B 109.9 . .
O6 C36 C37 108.8(3) . .
H36A C36 H36B 108.3 . .
C37 C36 H36A 109.9 . .
C37 C36 H36B 109.9 . .
C38 C37 C36 119.9(4) . .
C38 C37 C42 118.6(4) . .
C42 C37 C36 121.4(4) . .
C37 C38 H38 119.2 . .
C39 C38 C37 121.6(4) . .
C39 C38 H38 119.2 . .
C38 C39 H39 120.7 . .
C38 C39 C40 118.6(4) . .
C40 C39 H39 120.7 . .
C39 C40 I6 119.2(3) . .
C41 C40 I6 119.6(3) . .
C41 C40 C39 121.2(4) . .
C40 C41 H41 120.2 . .
C40 C41 C42 119.6(4) . .
C42 C41 H41 120.2 . .
C37 C42 H42 119.8 . .
C41 C42 C37 120.4(4) . .
C41 C42 H42 119.8 . .
O1 B1 B2 127.4(4) . .
O1 B1 B3 116.1(4) . 2_676
O1 B1 B4 115.3(4) . 2_676
O1 B1 B5 121.9(4) . .
O1 B1 B6 124.6(4) . 2_676
B2 B1 B3 110.1(3) . 2_676
B2 B1 B4 110.0(3) . 2_676
B2 B1 B5 63.5(3) . .
B2 B1 B6 61.6(3) . 2_676
B4 B1 B3 57.2(2) 2_676 2_676
B4 B1 B5 107.8(3) 2_676 .
B4 B1 B6 58.8(3) 2_676 2_676
B5 B1 B3 60.1(3) . 2_676
B5 B1 B6 110.3(3) . 2_676
B6 B1 B3 104.5(3) 2_676 2_676
O2 B2 B1 118.8(4) . .
O2 B2 B3 123.5(4) . .
O2 B2 B4 122.9(4) . .
O2 B2 B5 120.0(3) . .
O2 B2 B6 123.5(4) . 2_676
B1 B2 B3 111.1(3) . .
B1 B2 B4 108.5(3) . .
B1 B2 B5 60.3(3) . .
B1 B2 B6 61.5(3) . 2_676
B3 B2 B4 56.7(2) . .
B3 B2 B5 106.3(3) . .
B3 B2 B6 61.7(3) . 2_676
B5 B2 B4 59.7(3) . .
B6 B2 B4 105.9(3) 2_676 .
B6 B2 B5 107.8(3) 2_676 .
O3 B3 B1 125.4(4) . 2_676
O3 B3 B2 121.0(4) . .
O3 B3 B4 125.6(4) . .
O3 B3 B5 118.1(3) . 2_676
O3 B3 B6 116.5(4) . 2_676
B2 B3 B1 109.9(3) . 2_676
B2 B3 B5 106.9(3) . 2_676
B2 B3 B6 60.3(3) . 2_676
B4 B3 B1 59.3(3) . 2_676
B4 B3 B2 65.9(3) . .
B4 B3 B5 107.9(3) . 2_676
B4 B3 B6 112.0(3) . 2_676
B5 B3 B1 58.2(3) 2_676 2_676
B6 B3 B1 104.5(3) 2_676 2_676
B6 B3 B5 57.0(3) 2_676 2_676
O4 B4 B1 126.9(4) . 2_676
O4 B4 B2 117.4(3) . .
O4 B4 B3 118.1(4) . .
O4 B4 B5 121.6(3) . .
O4 B4 B6 126.7(4) . .
B1 B4 B2 106.6(3) 2_676 .
B1 B4 B5 105.7(3) 2_676 .
B3 B4 B1 63.5(3) . 2_676
B3 B4 B2 57.4(3) . .
B3 B4 B5 105.9(3) . .
B3 B4 B6 111.1(3) . .
B5 B4 B2 58.6(3) . .
B6 B4 B1 61.0(3) . 2_676
B6 B4 B2 105.2(3) . .
B6 B4 B5 57.4(3) . .
O6 B5 B1 125.0(4) . .
O6 B5 B2 123.5(4) . .
O6 B5 B3 123.8(4) . 2_676
O6 B5 B4 119.5(4) . .
O6 B5 B6 117.9(4) . .
B1 B5 B2 56.2(3) . .
B1 B5 B3 61.6(3) . 2_676
B1 B5 B4 106.7(3) . .
B2 B5 B4 61.7(3) . .
B3 B5 B2 105.6(3) 2_676 .
B3 B5 B4 106.2(3) 2_676 .
B6 B5 B1 110.8(3) . .
B6 B5 B2 108.3(3) . .
B6 B5 B3 61.4(3) . 2_676
B6 B5 B4 58.1(3) . .
O5 B6 B1 117.3(3) . 2_676
O5 B6 B2 116.8(3) . 2_676
O5 B6 B3 123.3(4) . 2_676
O5 B6 B4 122.0(4) . .
O5 B6 B5 126.3(3) . .
B1 B6 B2 56.9(3) 2_676 2_676
B1 B6 B3 104.4(3) 2_676 2_676
B2 B6 B3 58.0(3) 2_676 2_676
B4 B6 B1 60.2(3) . 2_676
B4 B6 B2 107.2(3) . 2_676
B4 B6 B3 111.2(3) . 2_676
B5 B6 B1 110.5(3) . 2_676
B5 B6 B2 108.7(3) . 2_676
B5 B6 B3 61.6(3) . 2_676
B5 B6 B4 64.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C5 2.103(4) .
I2 C12 2.094(4) .
I3 C19 2.104(4) .
I4 C26 2.104(4) .
I5 C33 2.105(4) .
I6 C40 2.105(4) .
O1 C1 1.442(5) .
O1 B1 1.408(5) .
O2 C8 1.458(5) .
O2 B2 1.380(5) .
O3 C15 1.434(5) .
O3 B3 1.383(6) .
O4 C22 1.450(5) .
O4 B4 1.369(6) .
O5 C29 1.426(5) .
O5 B6 1.408(5) .
O6 C36 1.449(5) .
O6 B5 1.364(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.507(6) .
C2 C3 1.384(6) .
C2 C7 1.394(6) .
C3 H3 0.9500 .
C3 C4 1.380(6) .
C4 H4 0.9500 .
C4 C5 1.377(6) .
C5 C6 1.382(6) .
C6 H6 0.9500 .
C6 C7 1.382(6) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.496(5) .
C9 C10 1.391(6) .
C9 C14 1.390(6) .
C10 H10 0.9500 .
C10 C11 1.390(6) .
C11 H11 0.9500 .
C11 C12 1.375(6) .
C12 C13 1.393(6) .
C13 H13 0.9500 .
C13 C14 1.387(6) .
C14 H14 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.499(6) .
C16 C17 1.375(6) .
C16 C21 1.393(6) .
C17 H17 0.9500 .
C17 C18 1.388(6) .
C18 H18 0.9500 .
C18 C19 1.379(6) .
C19 C20 1.373(6) .
C20 H20 0.9500 .
C20 C21 1.391(6) .
C21 H21 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.508(6) .
C23 C24 1.380(6) .
C23 C28 1.392(6) .
C24 H24 0.9500 .
C24 C25 1.391(6) .
C25 H25 0.9500 .
C25 C26 1.388(6) .
C26 C27 1.370(6) .
C27 H27 0.9500 .
C27 C28 1.366(6) .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.505(6) .
C30 C31 1.382(6) .
C30 C35 1.392(6) .
C31 H31 0.9500 .
C31 C32 1.379(6) .
C32 H32 0.9500 .
C32 C33 1.393(6) .
C33 C34 1.379(6) .
C34 H34 0.9500 .
C34 C35 1.384(6) .
C35 H35 0.9500 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.507(6) .
C37 C38 1.387(6) .
C37 C42 1.396(6) .
C38 H38 0.9500 .
C38 C39 1.378(6) .
C39 H39 0.9500 .
C39 C40 1.393(6) .
C40 C41 1.372(6) .
C41 H41 0.9500 .
C41 C42 1.388(6) .
C42 H42 0.9500 .
B1 B2 1.754(7) .
B1 B3 1.898(7) 2_676
B1 B4 1.824(6) 2_676
B1 B5 1.834(7) .
B1 B6 1.840(6) 2_676
B2 B3 1.798(7) .
B2 B4 1.949(7) .
B2 B5 1.889(7) .
B2 B6 1.842(6) 2_676
B3 B4 1.784(7) .
B3 B5 1.871(7) 2_676
B3 B6 1.867(7) 2_676
B4 B5 1.912(7) .
B4 B6 1.799(7) .
B5 B6 1.783(7) .
