#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315333.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_4315333
loop_
_publ_author_name
'Yuguang Li'
'Qibai Jiang'
'Xiaolei Zhang'
'Yizhi Li'
'Hong Yan'
'Vladimir I. Bregadze'
_publ_contact_author_email       hyan1965@nju.edu.cn
_publ_contact_author_name        'Hong Yan'
_publ_section_title
;
 Stepwise and Selective Carborane Substitution in the B(3,6) Positions of
 a 16e CpCo Half-Sandwich Complex Containing a
 Chelatingortho-Carborane-1,2-dithiolate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3911
_journal_page_last               3917
_journal_paper_doi               10.1021/ic1001804
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C20 H25 B10 Co O3 S2), H2 O'
_chemical_formula_sum            'C40 H52 B20 Co2 O7 S4'
_chemical_formula_weight         1107.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.409(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2832(9)
_cell_length_b                   22.806(2)
_cell_length_c                   24.997(3)
_cell_measurement_reflns_used    7091
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.20
_cell_volume                     5268.6(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART(Bruker, 2000)'
_computing_data_reduction        'SAINT(Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28460
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                7482
_reflns_number_total             10295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1001804_si_001_5.cif
_cod_data_source_block           complex-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5268.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.3161(4) 0.94232(16) 0.68613(14) 0.0396(8) Uani 1 1 d . . .
B4 B 0.4396(4) 1.00151(17) 0.69653(15) 0.0428(8) Uani 1 1 d . . .
H10B H 0.5371 0.9942 0.7114 0.051 Uiso 1 1 d R . .
B5 B 0.3863(4) 1.05983(17) 0.64909(15) 0.0473(9) Uani 1 1 d . . .
H10A H 0.4628 1.0824 0.6360 0.057 Uiso 1 1 d R . .
B6 B 0.2501(4) 1.03422(14) 0.60066(14) 0.0364(7) Uani 1 1 d . . .
B7 B 0.1003(4) 1.02567(16) 0.63961(15) 0.0390(7) Uani 1 1 d . . .
H10D H 0.0021 1.0293 0.6241 0.047 Uiso 1 1 d R . .
B8 B 0.1397(4) 0.97162(16) 0.69026(14) 0.0441(8) Uani 1 1 d . . .
H10C H 0.0641 0.9470 0.7014 0.053 Uiso 1 1 d R . .
B9 B 0.2879(5) 0.99647(17) 0.73404(15) 0.0480(9) Uani 1 1 d . . .
H10G H 0.2980 0.9873 0.7717 0.058 Uiso 1 1 d R . .
B10 B 0.3404(5) 1.06542(17) 0.71103(15) 0.0473(9) Uani 1 1 d . . .
B11 B 0.2256(4) 1.08481(16) 0.65312(15) 0.0436(8) Uani 1 1 d . . .
H10E H 0.2024 1.1252 0.6458 0.052 Uiso 1 1 d R . .
H10F H 0.3823 1.0956 0.7350 0.052 Uiso 1 1 d R . .
B12 B 0.1540(5) 1.04652(17) 0.70667(16) 0.0486(9) Uani 1 1 d . . .
H10H H 0.0888 1.0656 0.7287 0.058 Uiso 1 1 d R . .
B13 B 0.9112(4) 0.00877(17) 0.88208(14) 0.0402(8) Uani 1 1 d . . .
B14 B 0.9532(4) -0.04972(19) 0.92844(14) 0.0435(8) Uani 1 1 d . . .
H10I H 1.0042 -0.0415 0.9628 0.052 Uiso 1 1 d R . .
B15 B 0.8144(4) -0.10359(15) 0.92131(15) 0.0389(7) Uani 1 1 d . . .
H10J H 0.7892 -0.1253 0.9519 0.047 Uiso 1 1 d R . .
B16 B 0.6790(4) -0.08319(15) 0.86924(15) 0.0395(7) Uani 1 1 d . . .
B17 B 0.7639(4) -0.07713(16) 0.80980(15) 0.0446(8) Uani 1 1 d . . .
H10K H 0.7087 -0.0833 0.7758 0.054 Uiso 1 1 d R . .
B18 B 0.9027(4) -0.02183(15) 0.81698(15) 0.0444(8) Uani 1 1 d . . .
H10L H 0.9204 0.0011 0.7861 0.053 Uiso 1 1 d R . .
B19 B 1.0372(4) -0.04606(17) 0.86788(15) 0.0433(8) Uani 1 1 d . . .
H10M H 1.1382 -0.0373 0.8674 0.052 Uiso 1 1 d R . .
B20 B 0.9802(4) -0.11427(16) 0.89166(15) 0.0415(8) Uani 1 1 d . . .
H10N H 1.0488 -0.1437 0.9047 0.050 Uiso 1 1 d R . .
B21 B 0.8134(4) -0.13459(16) 0.85567(14) 0.0392(7) Uani 1 1 d . . .
H10O H 0.7900 -0.1751 0.8489 0.047 Uiso 1 1 d R . .
B22 B 0.9482(4) -0.09664(16) 0.82275(14) 0.0415(8) Uani 1 1 d . . .
H10P H 0.9991 -0.1160 0.7961 0.050 Uiso 1 1 d R . .
C1 C 0.3755(3) 0.98365(13) 0.63204(12) 0.0378(7) Uani 1 1 d . . .
C2 C 0.2050(3) 0.96619(12) 0.62809(12) 0.0363(6) Uani 1 1 d . . .
C3 C 0.2689(4) 0.80000(15) 0.52568(14) 0.0505(8) Uani 1 1 d . . .
H3 H 0.1732 0.7841 0.5309 0.061 Uiso 1 1 calc R . .
C4 C 0.2997(3) 0.83311(15) 0.48353(14) 0.0476(8) Uani 1 1 d . . .
H4 H 0.2331 0.8448 0.4526 0.057 Uiso 1 1 calc R . .
C5 C 0.4508(4) 0.84629(15) 0.49263(13) 0.0464(8) Uani 1 1 d . . .
H5 H 0.5074 0.8693 0.4690 0.056 Uiso 1 1 calc R . .
C6 C 0.5018(4) 0.82055(17) 0.53908(15) 0.0522(9) Uani 1 1 d . . .
H6 H 0.6022 0.8223 0.5551 0.063 Uiso 1 1 calc R . .
C7 C 0.3913(4) 0.79317(15) 0.56127(14) 0.0492(8) Uani 1 1 d . . .
H7 H 0.3986 0.7705 0.5947 0.059 Uiso 1 1 calc R . .
C8 C 0.3543(4) 0.87758(14) 0.69255(13) 0.0447(7) Uani 1 1 d . . .
H8 H 0.4383 0.8652 0.6784 0.054 Uiso 1 1 calc R . .
C9 C 0.2797(4) 0.83704(13) 0.71631(12) 0.0431(7) Uani 1 1 d . . .
H9 H 0.1965 0.8487 0.7314 0.052 Uiso 1 1 calc R . .
C10 C 0.3213(4) 0.77408(14) 0.72023(13) 0.0448(7) Uani 1 1 d . . .
C11 C 0.2557(3) 0.73486(14) 0.75878(12) 0.0369(6) Uani 1 1 d . . .
C12 C 0.2758(3) 0.67504(14) 0.75481(13) 0.0405(7) Uani 1 1 d . . .
H12 H 0.3278 0.6601 0.7278 0.049 Uiso 1 1 calc R . .
C13 C 0.2195(3) 0.63741(14) 0.79049(12) 0.0400(7) Uani 1 1 d . . .
H13 H 0.2332 0.5972 0.7873 0.048 Uiso 1 1 calc R . .
C14 C 0.1435(3) 0.65880(14) 0.83066(14) 0.0431(7) Uani 1 1 d . . .
H14 H 0.1066 0.6332 0.8550 0.052 Uiso 1 1 calc R . .
C15 C 0.1221(3) 0.71809(13) 0.83486(12) 0.0382(7) Uani 1 1 d . . .
H15 H 0.0707 0.7327 0.8621 0.046 Uiso 1 1 calc R . .
C16 C 0.1765(3) 0.75616(14) 0.79880(12) 0.0399(7) Uani 1 1 d . . .
H16 H 0.1598 0.7962 0.8014 0.048 Uiso 1 1 calc R . .
C17 C 0.2412(3) 1.03977(14) 0.53856(12) 0.0389(7) Uani 1 1 d . . .
H17 H 0.2775 1.0081 0.5206 0.047 Uiso 1 1 calc R . .
C18 C 0.1889(3) 1.08368(15) 0.50742(13) 0.0433(7) Uani 1 1 d . . .
H18 H 0.1948 1.0795 0.4707 0.052 Uiso 1 1 calc R . .
C19 C 0.1230(4) 1.13785(17) 0.52492(14) 0.0519(8) Uani 1 1 d . . .
C20 C 0.1409(4) 1.24186(16) 0.51816(14) 0.0507(9) Uani 1 1 d . . .
H20A H 0.1458 1.2435 0.5567 0.076 Uiso 1 1 calc R . .
H20B H 0.0439 1.2501 0.5033 0.076 Uiso 1 1 calc R . .
H20C H 0.2057 1.2704 0.5055 0.076 Uiso 1 1 calc R . .
C21 C 0.7779(3) -0.03049(12) 0.91196(11) 0.0317(6) Uani 1 1 d . . .
C22 C 0.7470(3) -0.01551(12) 0.84814(10) 0.0293(6) Uani 1 1 d . . .
C23 C 0.5335(3) 0.15009(14) 0.93602(13) 0.0413(7) Uani 1 1 d . . .
H23 H 0.6136 0.1746 0.9514 0.050 Uiso 1 1 calc R . .
C24 C 0.4513(4) 0.11091(15) 0.96362(14) 0.0465(8) Uani 1 1 d . . .
H24 H 0.4683 0.1015 1.0019 0.056 Uiso 1 1 calc R . .
C25 C 0.3499(3) 0.08500(15) 0.92819(13) 0.0434(8) Uani 1 1 d . . .
H25 H 0.2809 0.0548 0.9370 0.052 Uiso 1 1 calc R . .
C26 C 0.3589(4) 0.11017(14) 0.87679(13) 0.0426(8) Uani 1 1 d . . .
H26 H 0.2977 0.1003 0.8439 0.051 Uiso 1 1 calc R . .
C27 C 0.4705(4) 0.15014(16) 0.88094(14) 0.0496(8) Uani 1 1 d . . .
H27 H 0.5020 0.1741 0.8517 0.060 Uiso 1 1 calc R . .
C28 C 0.9304(3) 0.07408(14) 0.89562(14) 0.0439(7) Uani 1 1 d . . .
H28 H 0.9182 0.0855 0.9306 0.053 Uiso 1 1 calc R . .
C29 C 0.9628(4) 0.11584(15) 0.86161(15) 0.0496(8) Uani 1 1 d . . .
H29 H 0.9794 0.1052 0.8268 0.060 Uiso 1 1 calc R . .
C30 C 0.9737(4) 0.17831(15) 0.87669(13) 0.0481(8) Uani 1 1 d . . .
C31 C 1.0576(4) 0.21876(14) 0.84433(12) 0.0433(7) Uani 1 1 d . . .
C32 C 1.0768(4) 0.27635(15) 0.86198(13) 0.0461(8) Uani 1 1 d . . .
H32 H 1.0334 0.2893 0.8919 0.055 Uiso 1 1 calc R . .
C33 C 1.1602(4) 0.31410(17) 0.83496(14) 0.0495(8) Uani 1 1 d . . .
H33 H 1.1717 0.3527 0.8465 0.059 Uiso 1 1 calc R . .
C34 C 1.2259(4) 0.29551(15) 0.79171(14) 0.0472(8) Uani 1 1 d . . .
H34 H 1.2849 0.3210 0.7746 0.057 Uiso 1 1 calc R . .
C35 C 1.2053(4) 0.23920(15) 0.77324(13) 0.0467(8) Uani 1 1 d . . .
H35 H 1.2477 0.2266 0.7430 0.056 Uiso 1 1 calc R . .
C36 C 1.1215(3) 0.20168(16) 0.79989(13) 0.0459(8) Uani 1 1 d . . .
H36 H 1.1078 0.1635 0.7873 0.055 Uiso 1 1 calc R . .
C37 C 0.5116(3) -0.08690(14) 0.87308(12) 0.0386(7) Uani 1 1 d . . .
H37 H 0.4619 -0.0517 0.8677 0.046 Uiso 1 1 calc R . .
C38 C 0.4315(3) -0.13233(14) 0.88274(12) 0.0402(7) Uani 1 1 d . . .
H38 H 0.3324 -0.1257 0.8816 0.048 Uiso 1 1 calc R . .
C39 C 0.4798(3) -0.19221(15) 0.89511(13) 0.0431(7) Uani 1 1 d . . .
C40 C 0.5567(4) -0.28143(14) 0.86012(13) 0.0471(8) Uani 1 1 d . . .
H40A H 0.6383 -0.2840 0.8866 0.071 Uiso 1 1 calc R . .
H40B H 0.5824 -0.2971 0.8267 0.071 Uiso 1 1 calc R . .
H40C H 0.4775 -0.3035 0.8719 0.071 Uiso 1 1 calc R . .
Co1 Co 0.34458(5) 0.877967(19) 0.553389(18) 0.04339(12) Uani 1 1 d . . .
Co2 Co 0.54814(4) 0.070303(17) 0.903693(16) 0.03727(11) Uani 1 1 d . . .
O1 O 0.4094(2) 0.75489(10) 0.69162(9) 0.0444(5) Uani 1 1 d . . .
O2 O 0.0310(2) 1.14253(10) 0.55428(9) 0.0479(6) Uani 1 1 d . . .
O3 O 0.1820(2) 1.18420(11) 0.50174(9) 0.0460(5) Uani 1 1 d . . .
O4 O 0.9156(2) 0.19677(11) 0.91446(9) 0.0496(6) Uani 1 1 d . . .
O5 O 0.4843(2) -0.21454(10) 0.93818(9) 0.0455(5) Uani 1 1 d . . .
O6 O 0.5146(2) -0.22109(10) 0.85287(9) 0.0466(5) Uani 1 1 d . . .
O7 O 0.6933(3) 0.05352(10) 0.58187(9) 0.0507(6) Uani 1 1 d . . .
H7D H 0.6205 0.0368 0.5934 0.061 Uiso 1 1 d R . .
H7A H 0.7698 0.0350 0.5929 0.061 Uiso 1 1 d R . .
S1 S 0.48482(9) 0.94387(4) 0.59002(3) 0.04289(18) Uani 1 1 d . . .
S2 S 0.14953(8) 0.90964(4) 0.58166(3) 0.04277(19) Uani 1 1 d . . .
S3 S 0.67326(9) 0.01062(4) 0.95522(3) 0.04110(18) Uani 1 1 d . . .
S4 S 0.61955(9) 0.04088(3) 0.83013(3) 0.03790(17) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
C8 B3 B9 131.1(3) . . ?
C8 B3 B4 125.5(3) . . ?
B9 B3 B4 60.1(2) . . ?
C8 B3 C1 120.5(3) . . ?
B9 B3 C1 102.9(2) . . ?
B4 B3 C1 57.69(19) . . ?
C8 B3 B8 124.3(3) . . ?
B9 B3 B8 60.0(2) . . ?
B4 B3 B8 106.9(3) . . ?
C1 B3 B8 101.4(2) . . ?
C8 B3 C2 119.5(3) . . ?
B9 B3 C2 103.2(2) . . ?
B4 B3 C2 101.7(2) . . ?
C1 B3 C2 54.33(16) . . ?
B8 B3 C2 57.90(18) . . ?
C1 B4 B9 105.1(3) . . ?
C1 B4 B3 61.27(19) . . ?
B9 B4 B3 59.5(2) . . ?
C1 B4 B10 104.3(3) . . ?
B9 B4 B10 59.5(2) . . ?
B3 B4 B10 108.3(3) . . ?
C1 B4 B5 60.8(2) . . ?
B9 B4 B5 102.2(3) . . ?
B3 B4 B5 109.2(3) . . ?
B10 B4 B5 54.5(2) . . ?
C1 B4 H10B 123.6 . . ?
B9 B4 H10B 123.6 . . ?
B3 B4 H10B 119.9 . . ?
B10 B4 H10B 123.4 . . ?
B5 B4 H10B 124.5 . . ?
B11 B5 B10 65.9(3) . . ?
B11 B5 B6 63.4(2) . . ?
B10 B5 B6 116.0(3) . . ?
B11 B5 C1 109.1(3) . . ?
B10 B5 C1 106.6(3) . . ?
B6 B5 C1 59.68(19) . . ?
B11 B5 B4 114.5(3) . . ?
B10 B5 B4 61.5(2) . . ?
B6 B5 B4 109.8(3) . . ?
C1 B5 B4 56.70(19) . . ?
B11 B5 H10A 123.5 . . ?
B10 B5 H10A 123.0 . . ?
B6 B5 H10A 116.6 . . ?
C1 B5 H10A 117.7 . . ?
B4 B5 H10A 116.8 . . ?
C17 B6 C2 118.0(2) . . ?
C17 B6 B5 128.8(2) . . ?
C2 B6 B5 101.8(2) . . ?
C17 B6 C1 117.9(2) . . ?
C2 B6 C1 54.83(17) . . ?
B5 B6 C1 60.8(2) . . ?
C17 B6 B11 133.4(2) . . ?
C2 B6 B11 103.5(2) . . ?
B5 B6 B11 54.0(2) . . ?
C1 B6 B11 102.8(2) . . ?
C17 B6 B7 125.8(2) . . ?
C2 B6 B7 57.65(18) . . ?
B5 B6 B7 101.9(2) . . ?
C1 B6 B7 101.6(2) . . ?
B11 B6 B7 60.5(2) . . ?
C2 B7 B12 105.0(3) . . ?
C2 B7 B8 59.21(19) . . ?
B12 B7 B8 59.4(2) . . ?
C2 B7 B6 60.61(17) . . ?
B12 B7 B6 108.9(3) . . ?
B8 B7 B6 110.2(2) . . ?
C2 B7 B11 105.1(2) . . ?
B12 B7 B11 59.9(2) . . ?
B8 B7 B11 107.5(3) . . ?
B6 B7 B11 59.65(19) . . ?
C2 B7 H10D 122.3 . . ?
B12 B7 H10D 122.2 . . ?
B8 B7 H10D 118.1 . . ?
B6 B7 H10D 122.0 . . ?
B11 B7 H10D 125.8 . . ?
C2 B8 B12 104.8(2) . . ?
C2 B8 B9 105.2(2) . . ?
B12 B8 B9 60.5(2) . . ?
C2 B8 B3 61.16(18) . . ?
B12 B8 B3 109.2(3) . . ?
B9 B8 B3 59.4(2) . . ?
C2 B8 B7 58.33(18) . . ?
B12 B8 B7 60.0(2) . . ?
B9 B8 B7 108.3(3) . . ?
B3 B8 B7 110.3(2) . . ?
C2 B8 H10C 123.2 . . ?
B12 B8 H10C 122.7 . . ?
B9 B8 H10C 123.7 . . ?
B3 B8 H10C 120.0 . . ?
B7 B8 H10C 120.2 . . ?
B3 B9 B10 110.0(3) . . ?
B3 B9 B4 60.5(2) . . ?
B10 B9 B4 60.6(2) . . ?
B3 B9 B8 60.6(2) . . ?
B10 B9 B8 107.9(3) . . ?
B4 B9 B8 107.7(3) . . ?
B3 B9 B12 109.4(3) . . ?
B10 B9 B12 60.3(2) . . ?
B4 B9 B12 108.5(3) . . ?
B8 B9 B12 59.5(2) . . ?
B3 B9 H10G 120.5 . . ?
B10 B9 H10G 120.7 . . ?
B4 B9 H10G 121.7 . . ?
B8 B9 H10G 122.4 . . ?
B12 B9 H10G 121.2 . . ?
B5 B10 B9 110.0(3) . . ?
B5 B10 B11 56.0(2) . . ?
B9 B10 B11 109.0(3) . . ?
B5 B10 B12 105.1(3) . . ?
B9 B10 B12 60.3(2) . . ?
B11 B10 B12 60.2(2) . . ?
B5 B10 B4 64.0(2) . . ?
B9 B10 B4 59.9(2) . . ?
B11 B10 B4 108.7(3) . . ?
B12 B10 B4 108.0(3) . . ?
B5 B10 H10F 120.7 . . ?
B9 B10 H10F 122.7 . . ?
B11 B10 H10F 120.2 . . ?
B12 B10 H10F 122.8 . . ?
B4 B10 H10F 121.5 . . ?
B5 B11 B10 58.2(2) . . ?
B5 B11 B6 62.6(2) . . ?
B10 B11 B6 109.4(3) . . ?
B5 B11 B12 106.7(3) . . ?
B10 B11 B12 60.1(2) . . ?
B6 B11 B12 108.6(3) . . ?
B5 B11 B7 108.1(3) . . ?
B10 B11 B7 107.2(3) . . ?
B6 B11 B7 59.9(2) . . ?
B12 B11 B7 59.4(2) . . ?
B5 B11 H10E 121.4 . . ?
B10 B11 H10E 120.2 . . ?
B6 B11 H10E 121.6 . . ?
B12 B11 H10E 121.5 . . ?
B7 B11 H10E 123.8 . . ?
B8 B12 B7 60.6(2) . . ?
B8 B12 B9 60.0(2) . . ?
B7 B12 B9 108.5(3) . . ?
B8 B12 B10 107.6(3) . . ?
B7 B12 B10 108.0(3) . . ?
B9 B12 B10 59.4(2) . . ?
B8 B12 B11 109.1(3) . . ?
B7 B12 B11 60.7(2) . . ?
B9 B12 B11 108.0(3) . . ?
B10 B12 B11 59.8(2) . . ?
B8 B12 H10H 122.4 . . ?
B7 B12 H10H 121.9 . . ?
B9 B12 H10H 121.8 . . ?
B10 B12 H10H 121.2 . . ?
B11 B12 H10H 120.6 . . ?
C28 B13 C21 118.3(2) . . ?
C28 B13 C22 119.3(2) . . ?
C21 B13 C22 55.31(12) . . ?
C28 B13 B18 125.5(3) . . ?
C21 B13 B18 102.7(2) . . ?
C22 B13 B18 58.02(17) . . ?
C28 B13 B19 131.7(2) . . ?
C21 B13 B19 103.4(2) . . ?
C22 B13 B19 103.8(2) . . ?
B18 B13 B19 60.6(2) . . ?
C28 B13 B14 124.6(3) . . ?
C21 B13 B14 57.39(16) . . ?
C22 B13 B14 101.8(2) . . ?
B18 B13 B14 106.9(3) . . ?
B19 B13 B14 59.6(2) . . ?
C21 B14 B20 105.6(2) . . ?
C21 B14 B19 105.6(2) . . ?
B20 B14 B19 59.9(2) . . ?
C21 B14 B15 59.00(16) . . ?
B20 B14 B15 60.6(2) . . ?
B19 B14 B15 108.7(3) . . ?
C21 B14 B13 60.26(16) . . ?
B20 B14 B13 108.5(2) . . ?
B19 B14 B13 59.8(2) . . ?
B15 B14 B13 109.8(2) . . ?
C21 B14 H10I 123.2 . . ?
B20 B14 H10I 123.2 . . ?
B19 B14 H10I 122.5 . . ?
B15 B14 H10I 121.1 . . ?
B13 B14 H10I 119.6 . . ?
C21 B15 B14 58.21(17) . . ?
C21 B15 B16 61.96(16) . . ?
B14 B15 B16 110.3(3) . . ?
C21 B15 B21 106.0(2) . . ?
B14 B15 B21 107.9(2) . . ?
B16 B15 B21 59.4(2) . . ?
C21 B15 B20 104.1(2) . . ?
B14 B15 B20 59.4(2) . . ?
B16 B15 B20 107.9(3) . . ?
B21 B15 B20 59.7(2) . . ?
C21 B15 H10J 123.5 . . ?
B14 B15 H10J 120.4 . . ?
B16 B15 H10J 120.6 . . ?
B21 B15 H10J 123.2 . . ?
B20 B15 H10J 123.0 . . ?
C37 B16 B17 125.7(3) . . ?
C37 B16 C22 116.7(2) . . ?
B17 B16 C22 58.39(17) . . ?
C37 B16 B21 134.2(2) . . ?
B17 B16 B21 60.5(2) . . ?
C22 B16 B21 104.1(2) . . ?
C37 B16 B15 125.1(2) . . ?
B17 B16 B15 107.3(2) . . ?
C22 B16 B15 101.4(2) . . ?
B21 B16 B15 60.4(2) . . ?
C37 B16 C21 116.9(2) . . ?
B17 B16 C21 101.8(2) . . ?
C22 B16 C21 54.37(12) . . ?
B21 B16 C21 103.1(2) . . ?
B15 B16 C21 57.08(16) . . ?
C22 B17 B16 61.24(16) . . ?
C22 B17 B22 104.0(2) . . ?
B16 B17 B22 109.3(3) . . ?
C22 B17 B21 106.0(2) . . ?
B16 B17 B21 60.2(2) . . ?
B22 B17 B21 60.6(2) . . ?
C22 B17 B18 58.18(16) . . ?
B16 B17 B18 110.2(3) . . ?
B22 B17 B18 59.1(2) . . ?
B21 B17 B18 108.3(3) . . ?
C22 B17 H10K 123.0 . . ?
B16 B17 H10K 119.5 . . ?
B22 B17 H10K 123.5 . . ?
B21 B17 H10K 123.2 . . ?
B18 B17 H10K 120.6 . . ?
C22 B18 B22 104.5(2) . . ?
C22 B18 B13 60.88(15) . . ?
B22 B18 B13 108.5(3) . . ?
C22 B18 B19 105.4(2) . . ?
B22 B18 B19 59.7(2) . . ?
B13 B18 B19 59.8(2) . . ?
C22 B18 B17 58.49(16) . . ?
B22 B18 B17 59.5(2) . . ?
B13 B18 B17 109.8(2) . . ?
B19 B18 B17 107.5(3) . . ?
C22 B18 H10L 122.5 . . ?
B22 B18 H10L 122.4 . . ?
B13 B18 H10L 122.1 . . ?
B19 B18 H10L 125.5 . . ?
B17 B18 H10L 118.4 . . ?
B22 B19 B20 60.1(2) . . ?
B22 B19 B14 107.4(3) . . ?
B20 B19 B14 60.0(2) . . ?
B22 B19 B13 108.2(3) . . ?
B20 B19 B13 109.3(2) . . ?
B14 B19 B13 60.6(2) . . ?
B22 B19 B18 59.5(2) . . ?
B20 B19 B18 107.5(3) . . ?
B14 B19 B18 106.8(2) . . ?
B13 B19 B18 59.5(2) . . ?
B22 B19 H10M 121.8 . . ?
B20 B19 H10M 120.8 . . ?
B14 B19 H10M 122.0 . . ?
B13 B19 H10M 121.3 . . ?
B18 B19 H10M 123.1 . . ?
B19 B20 B14 60.1(2) . . ?
B19 B20 B22 59.9(2) . . ?
B14 B20 B22 107.4(2) . . ?
B19 B20 B21 109.5(3) . . ?
B14 B20 B21 108.7(2) . . ?
B22 B20 B21 60.5(2) . . ?
B19 B20 B15 108.5(2) . . ?
B14 B20 B15 60.0(2) . . ?
B22 B20 B15 107.5(3) . . ?
B21 B20 B15 60.14(19) . . ?
B19 B20 H10N 121.3 . . ?
B14 B20 H10N 121.9 . . ?
B22 B20 H10N 122.3 . . ?
B21 B20 H10N 120.5 . . ?
B15 B20 H10N 121.6 . . ?
B16 B21 B17 59.32(19) . . ?
B16 B21 B20 109.1(2) . . ?
B17 B21 B20 107.1(3) . . ?
B16 B21 B22 107.8(2) . . ?
B17 B21 B22 59.6(2) . . ?
B20 B21 B22 59.4(2) . . ?
B16 B21 B15 60.26(19) . . ?
B17 B21 B15 106.3(2) . . ?
B20 B21 B15 60.2(2) . . ?
B22 B21 B15 106.7(3) . . ?
B16 B21 H10O 121.3 . . ?
B17 B21 H10O 123.8 . . ?
B20 B21 H10O 120.8 . . ?
B22 B21 H10O 122.8 . . ?
B15 B21 H10O 121.6 . . ?
B18 B22 B19 60.8(2) . . ?
B18 B22 B20 108.5(3) . . ?
B19 B22 B20 60.0(2) . . ?
B18 B22 B17 61.3(2) . . ?
B19 B22 B17 109.8(2) . . ?
B20 B22 B17 107.8(2) . . ?
B18 B22 B21 109.5(2) . . ?
B19 B22 B21 109.2(2) . . ?
B20 B22 B21 60.1(2) . . ?
B17 B22 B21 59.9(2) . . ?
B18 B22 H10P 121.3 . . ?
B19 B22 H10P 120.9 . . ?
B20 B22 H10P 121.6 . . ?
B17 B22 H10P 121.3 . . ?
B21 B22 H10P 120.6 . . ?
C2 C1 B4 111.4(2) . . ?
C2 C1 B6 62.38(18) . . ?
B4 C1 B6 114.7(2) . . ?
C2 C1 S1 116.5(2) . . ?
B4 C1 S1 120.7(2) . . ?
B6 C1 S1 117.3(2) . . ?
C2 C1 B3 63.01(18) . . ?
B4 C1 B3 61.0(2) . . ?
B6 C1 B3 116.4(2) . . ?
S1 C1 B3 114.5(2) . . ?
C2 C1 B5 106.5(2) . . ?
B4 C1 B5 62.5(2) . . ?
B6 C1 B5 59.48(19) . . ?
S1 C1 B5 127.9(2) . . ?
B3 C1 B5 110.4(2) . . ?
C1 C2 B7 111.2(2) . . ?
C1 C2 B8 110.5(2) . . ?
B7 C2 B8 62.46(19) . . ?
C1 C2 B6 62.78(18) . . ?
B7 C2 B6 61.74(19) . . ?
B8 C2 B6 113.8(2) . . ?
C1 C2 S2 115.94(19) . . ?
B7 C2 S2 123.5(2) . . ?
B8 C2 S2 122.4(2) . . ?
B6 C2 S2 116.7(2) . . ?
C1 C2 B3 62.67(18) . . ?
B7 C2 B3 113.5(2) . . ?
B8 C2 B3 60.9(2) . . ?
B6 C2 B3 116.4(2) . . ?
S2 C2 B3 114.8(2) . . ?
C4 C3 C7 110.1(3) . . ?
C4 C3 Co1 71.4(2) . . ?
C7 C3 Co1 68.86(19) . . ?
C4 C3 H3 124.9 . . ?
C7 C3 H3 124.9 . . ?
Co1 C3 H3 124.9 . . ?
C3 C4 C5 105.7(3) . . ?
C3 C4 Co1 69.6(2) . . ?
C5 C4 Co1 68.86(18) . . ?
C3 C4 H4 127.2 . . ?
C5 C4 H4 127.2 . . ?
Co1 C4 H4 127.2 . . ?
C6 C5 C4 107.8(3) . . ?
C6 C5 Co1 70.40(19) . . ?
C4 C5 Co1 69.77(18) . . ?
C6 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Co1 C5 H5 126.1 . . ?
C5 C6 C7 109.5(3) . . ?
C5 C6 Co1 70.6(2) . . ?
C7 C6 Co1 68.92(19) . . ?
C5 C6 H6 125.2 . . ?
C7 C6 H6 125.2 . . ?
Co1 C6 H6 125.2 . . ?
C6 C7 C3 106.9(3) . . ?
C6 C7 Co1 71.3(2) . . ?
C3 C7 Co1 70.6(2) . . ?
C6 C7 H7 126.5 . . ?
C3 C7 H7 126.5 . . ?
Co1 C7 H7 126.5 . . ?
C9 C8 B3 126.6(3) . . ?
C9 C8 H8 116.7 . . ?
B3 C8 H8 116.7 . . ?
C8 C9 C10 123.9(3) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
O1 C10 C11 120.2(2) . . ?
O1 C10 C9 119.5(3) . . ?
C11 C10 C9 120.2(2) . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 C10 118.7(2) . . ?
C16 C11 C10 122.4(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 B6 128.9(3) . . ?
C18 C17 H17 115.6 . . ?
B6 C17 H17 115.6 . . ?
C17 C18 C19 126.9(3) . . ?
C17 C18 H18 116.6 . . ?
C19 C18 H18 116.6 . . ?
O2 C19 O3 122.9(3) . . ?
O2 C19 C18 127.5(4) . . ?
O3 C19 C18 109.6(3) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 B14 111.56(18) . . ?
C22 C21 B15 110.59(19) . . ?
B14 C21 B15 62.79(19) . . ?
C22 C21 B13 62.70(13) . . ?
B14 C21 B13 62.35(18) . . ?
B15 C21 B13 114.66(17) . . ?
C22 C21 S3 115.29(18) . . ?
B14 C21 S3 123.50(16) . . ?
B15 C21 S3 122.70(15) . . ?
B13 C21 S3 115.88(15) . . ?
C22 C21 B16 61.76(14) . . ?
B14 C21 B16 113.25(18) . . ?
B15 C21 B16 60.96(17) . . ?
B13 C21 B16 115.44(16) . . ?
S3 C21 B16 115.70(15) . . ?
C21 C22 B18 110.48(18) . . ?
C21 C22 B17 110.98(18) . . ?
B18 C22 B17 63.33(18) . . ?
C21 C22 B13 62.00(14) . . ?
B18 C22 B13 61.10(18) . . ?
B17 C22 B13 113.94(18) . . ?
C21 C22 B16 63.87(14) . . ?
B18 C22 B16 113.78(16) . . ?
B17 C22 B16 60.37(17) . . ?
B13 C22 B16 116.62(17) . . ?
C21 C22 S4 116.81(18) . . ?
B18 C22 S4 121.10(15) . . ?
B17 C22 S4 123.02(16) . . ?
B13 C22 S4 114.81(15) . . ?
B16 C22 S4 117.37(15) . . ?
C24 C23 C27 106.3(3) . . ?
C24 C23 Co2 71.28(18) . . ?
C27 C23 Co2 69.67(18) . . ?
C24 C23 H23 126.8 . . ?
C27 C23 H23 126.8 . . ?
Co2 C23 H23 126.8 . . ?
C25 C24 C23 109.4(3) . . ?
C25 C24 Co2 69.62(19) . . ?
C23 C24 Co2 68.24(17) . . ?
C25 C24 H24 125.3 . . ?
C23 C24 H24 125.3 . . ?
Co2 C24 H24 125.3 . . ?
C24 C25 C26 108.5(3) . . ?
C24 C25 Co2 71.12(18) . . ?
C26 C25 Co2 70.10(17) . . ?
C24 C25 H25 125.7 . . ?
C26 C25 H25 125.7 . . ?
Co2 C25 H25 125.7 . . ?
C27 C26 C25 107.9(3) . . ?
C27 C26 Co2 69.56(19) . . ?
C25 C26 Co2 69.02(17) . . ?
C27 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
Co2 C26 H26 126.0 . . ?
C26 C27 C23 107.8(3) . . ?
C26 C27 Co2 70.77(19) . . ?
C23 C27 Co2 68.24(18) . . ?
C26 C27 H27 126.1 . . ?
C23 C27 H27 126.1 . . ?
Co2 C27 H27 126.1 . . ?
C29 C28 B13 125.6(3) . . ?
C29 C28 H28 117.2 . . ?
B13 C28 H28 117.2 . . ?
C28 C29 C30 122.9(3) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
O4 C30 C29 120.8(3) . . ?
O4 C30 C31 120.2(3) . . ?
C29 C30 C31 119.0(3) . . ?
C36 C31 C32 118.4(3) . . ?
C36 C31 C30 123.6(3) . . ?
C32 C31 C30 118.0(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C36 C35 121.9(4) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 B16 129.5(3) . . ?
C38 C37 H37 115.2 . . ?
B16 C37 H37 115.2 . . ?
C37 C38 C39 127.5(3) . . ?
C37 C38 H38 116.2 . . ?
C39 C38 H38 116.2 . . ?
O5 C39 O6 121.6(3) . . ?
O5 C39 C38 125.2(3) . . ?
O6 C39 C38 113.2(3) . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 Co1 C3 40.50(15) . . ?
C7 Co1 C6 39.78(15) . . ?
C3 Co1 C6 66.42(15) . . ?
C7 Co1 C5 67.01(14) . . ?
C3 Co1 C5 66.69(13) . . ?
C6 Co1 C5 38.95(15) . . ?
C7 Co1 C4 67.71(14) . . ?
C3 Co1 C4 38.96(14) . . ?
C6 Co1 C4 67.31(13) . . ?
C5 Co1 C4 41.36(13) . . ?
C7 Co1 S2 118.76(10) . . ?
C3 Co1 S2 97.70(10) . . ?
C6 Co1 S2 158.47(12) . . ?
C5 Co1 S2 149.38(10) . . ?
C4 Co1 S2 110.10(9) . . ?
C7 Co1 S1 121.56(11) . . ?
C3 Co1 S1 161.51(11) . . ?
C6 Co1 S1 96.36(10) . . ?
C5 Co1 S1 104.64(9) . . ?
C4 Co1 S1 142.11(10) . . ?
S2 Co1 S1 97.00(3) . . ?
C23 Co2 C27 42.09(14) . . ?
C23 Co2 C25 68.18(14) . . ?
C27 Co2 C25 67.97(13) . . ?
C23 Co2 C26 68.76(14) . . ?
C27 Co2 C26 39.68(14) . . ?
C25 Co2 C26 40.88(11) . . ?
C23 Co2 C24 40.47(13) . . ?
C27 Co2 C24 68.12(14) . . ?
C25 Co2 C24 39.26(14) . . ?
C26 Co2 C24 67.26(13) . . ?
C23 Co2 S4 132.56(9) . . ?
C27 Co2 S4 99.99(10) . . ?
C25 Co2 S4 133.06(11) . . ?
C26 Co2 S4 100.69(9) . . ?
C24 Co2 S4 167.20(10) . . ?
C23 Co2 S3 112.90(10) . . ?
C27 Co2 S3 154.40(12) . . ?
C25 Co2 S3 112.40(9) . . ?
C26 Co2 S3 152.33(8) . . ?
C24 Co2 S3 95.65(10) . . ?
S4 Co2 S3 97.14(3) . . ?
C19 O3 C20 117.7(3) . . ?
C39 O6 C40 117.7(3) . . ?
H7D O7 H7A 109.5 . . ?
C1 S1 Co1 104.69(10) . . ?
C2 S2 Co1 105.03(9) . . ?
C21 S3 Co2 105.35(9) . . ?
C22 S4 Co2 105.33(9) . . ?
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
B3 C8 1.523(5) . ?
B3 B9 1.757(5) . ?
B3 B4 1.774(5) . ?
B3 C1 1.778(4) . ?
B3 B8 1.780(5) . ?
B3 C2 1.784(5) . ?
B4 C1 1.714(5) . ?
B4 B9 1.768(5) . ?
B4 B10 1.779(5) . ?
B4 B5 1.819(5) . ?
B4 H10B 0.9601 . ?
B5 B11 1.609(6) . ?
B5 B10 1.649(5) . ?
B5 B6 1.765(5) . ?
B5 C1 1.789(5) . ?
B5 H10A 0.9600 . ?
B6 C17 1.552(3) . ?
B6 C2 1.763(4) . ?
B6 C1 1.769(4) . ?
B6 B11 1.777(5) . ?
B6 B7 1.782(5) . ?
B7 C2 1.709(4) . ?
B7 B12 1.768(5) . ?
B7 B8 1.780(5) . ?
B7 B11 1.792(5) . ?
B7 H10D 0.9600 . ?
B8 C2 1.725(4) . ?
B8 B12 1.759(5) . ?
B8 B9 1.768(6) . ?
B8 H10C 0.9600 . ?
B9 B10 1.759(5) . ?
B9 B12 1.776(6) . ?
B9 H10G 0.9599 . ?
B10 B11 1.771(5) . ?
B10 B12 1.777(6) . ?
B10 H10F 0.9698 . ?
B11 B12 1.779(5) . ?
B11 H10E 0.9600 . ?
B12 H10H 0.9598 . ?
B13 C28 1.534(4) . ?
B13 C21 1.751(3) . ?
B13 C22 1.762(4) . ?
B13 B18 1.766(5) . ?
B13 B19 1.771(5) . ?
B13 B14 1.786(5) . ?
B14 C21 1.698(4) . ?
B14 B20 1.766(5) . ?
B14 B19 1.769(5) . ?
B14 B15 1.777(5) . ?
B14 H10I 0.9600 . ?
B15 C21 1.713(3) . ?
B15 B16 1.784(5) . ?
B15 B21 1.786(5) . ?
B15 B20 1.787(5) . ?
B15 H10J 0.9599 . ?
B16 C37 1.568(3) . ?
B16 B17 1.752(5) . ?
B16 C22 1.767(3) . ?
B16 B21 1.768(5) . ?
B16 C21 1.801(4) . ?
B17 C22 1.716(3) . ?
B17 B22 1.768(5) . ?
B17 B21 1.773(5) . ?
B17 B18 1.799(6) . ?
B17 H10K 0.9602 . ?
B18 C22 1.711(3) . ?
B18 B22 1.760(5) . ?
B18 B19 1.784(6) . ?
B18 H10L 0.9601 . ?
B19 B22 1.763(6) . ?
B19 B20 1.764(5) . ?
B19 H10M 0.9600 . ?
B20 B22 1.767(5) . ?
B20 B21 1.778(5) . ?
B20 H10N 0.9599 . ?
B21 B22 1.786(5) . ?
B21 H10O 0.9601 . ?
B22 H10P 0.9601 . ?
C1 C2 1.626(4) . ?
C1 S1 1.777(3) . ?
C2 S2 1.779(3) . ?
C3 C4 1.348(5) . ?
C3 C7 1.384(5) . ?
C3 Co1 2.011(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.432(5) . ?
C4 Co1 2.033(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.347(5) . ?
C5 Co1 2.021(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.363(5) . ?
C6 Co1 2.018(3) . ?
C6 H6 0.9800 . ?
C7 Co1 1.988(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.328(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.488(4) . ?
C9 H9 0.9300 . ?
C10 O1 1.217(3) . ?
C10 C11 1.487(3) . ?
C11 C12 1.382(4) . ?
C11 C16 1.384(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.332(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.464(5) . ?
C18 H18 0.9300 . ?
C19 O2 1.182(4) . ?
C19 O3 1.346(4) . ?
C20 O3 1.440(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.630(4) . ?
C21 S3 1.786(3) . ?
C22 S4 1.777(3) . ?
C23 C24 1.398(5) . ?
C23 C27 1.444(5) . ?
C23 Co2 2.001(3) . ?
C23 H23 0.9800 . ?
C24 C25 1.365(5) . ?
C24 Co2 2.040(3) . ?
C24 H24 0.9800 . ?
C25 C26 1.417(4) . ?
C25 Co2 2.021(3) . ?
C25 H25 0.9800 . ?
C26 C27 1.377(5) . ?
C26 Co2 2.036(3) . ?
C26 H26 0.9800 . ?
C27 Co2 2.020(3) . ?
C27 H27 0.9800 . ?
C28 C29 1.330(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.475(5) . ?
C29 H29 0.9300 . ?
C30 O4 1.207(4) . ?
C30 C31 1.494(5) . ?
C31 C36 1.364(5) . ?
C31 C32 1.392(5) . ?
C32 C33 1.377(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.358(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.311(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.462(5) . ?
C38 H38 0.9300 . ?
C39 O5 1.188(4) . ?
C39 O6 1.310(4) . ?
C40 O6 1.437(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Co1 S2 2.1309(9) . ?
Co1 S1 2.1373(9) . ?
Co2 S4 2.1215(8) . ?
Co2 S3 2.1399(9) . ?
O7 H7D 0.8501 . ?
O7 H7A 0.8500 . ?
