#------------------------------------------------------------------------------
#$Date: 2019-11-25 03:18:57 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129230.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_4129230
loop_
_publ_author_name
'Jenkins, David M.'
'Peters, Jonas C.'
_publ_section_title
;
 Spin-state tuning at pseudotetrahedral d(7) ions: examining the
 structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7148
_journal_page_last               7165
_journal_paper_doi               10.1021/ja045310m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C102 H92 B2 Co2 P6 S2'
_chemical_formula_weight         1707.18
_chemical_name_common            '[PhBP3]CoSPh'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 113.801(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8066(16)
_cell_length_b                   14.0767(13)
_cell_length_c                   19.2736(18)
_cell_measurement_reflns_used    5384
_cell_measurement_temperature    96
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.3
_cell_volume                     4172.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62204
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 75
_exptl_absorpt_coefficient_mu    0.613
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough block'
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         19183
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                12994
_reflns_number_total             19183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045310msi20050202_055548.cif
_cod_data_source_block           dmj25
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4129230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.22016(3) 0.49694(3) -0.04802(3) 0.01582(11) Uani 1 1 d .
P1 P 0.25280(6) 0.38645(7) 0.03796(6) 0.0168(2) Uani 1 1 d .
P2 P 0.24617(6) 0.60384(7) 0.04011(6) 0.0165(2) Uani 1 1 d .
P3 P 0.35405(6) 0.51701(6) -0.04551(5) 0.0159(2) Uani 1 1 d .
S1 S 0.14190(6) 0.46635(7) -0.16547(5) 0.0245(2) Uani 1 1 d .
B1 B 0.4079(2) 0.5030(3) 0.1219(2) 0.0175(9) Uani 1 1 d .
C1 C 0.49675(19) 0.5040(2) 0.20040(17) 0.0138(7) Uani 1 1 d .
C2 C 0.5645(2) 0.5673(2) 0.2114(2) 0.0189(9) Uani 1 1 d .
H2 H 0.5588 0.6113 0.1723 0.023 Uiso 1 1 calc R
C3 C 0.6399(2) 0.5686(3) 0.2774(2) 0.0234(9) Uani 1 1 d .
H3 H 0.6847 0.6126 0.2822 0.028 Uiso 1 1 calc R
C4 C 0.6507(2) 0.5076(3) 0.3354(2) 0.0273(9) Uani 1 1 d .
H4 H 0.7022 0.5091 0.3808 0.033 Uiso 1 1 calc R
C5 C 0.5852(2) 0.4436(3) 0.3268(2) 0.0253(9) Uani 1 1 d .
H5 H 0.5915 0.4002 0.3665 0.030 Uiso 1 1 calc R
C6 C 0.5103(2) 0.4424(3) 0.26066(19) 0.0223(9) Uani 1 1 d .
H6 H 0.4662 0.3976 0.2561 0.027 Uiso 1 1 calc R
C7 C 0.3481(2) 0.4109(2) 0.1226(2) 0.0173(9) Uani 1 1 d .
H7A H 0.3294 0.4196 0.1648 0.021 Uiso 1 1 calc R
H7B H 0.3857 0.3539 0.1345 0.021 Uiso 1 1 calc R
C8 C 0.3517(2) 0.6010(2) 0.11839(19) 0.0177(8) Uani 1 1 d .
H8A H 0.3858 0.6565 0.1144 0.021 Uiso 1 1 calc R
H8B H 0.3439 0.6071 0.1664 0.021 Uiso 1 1 calc R
C9 C 0.43785(18) 0.5017(3) 0.04983(17) 0.0169(8) Uani 1 1 d .
H9A H 0.4674 0.4405 0.0512 0.020 Uiso 1 1 calc R
H9B H 0.4816 0.5525 0.0586 0.020 Uiso 1 1 calc R
C10 C 0.1702(2) 0.3456(2) 0.0704(2) 0.0194(9) Uani 1 1 d .
C11 C 0.1948(2) 0.2915(3) 0.1358(2) 0.0253(10) Uani 1 1 d .
H11 H 0.2538 0.2724 0.1615 0.030 Uiso 1 1 calc R
C12 C 0.1348(2) 0.2649(3) 0.1640(2) 0.0323(11) Uani 1 1 d .
H12 H 0.1525 0.2286 0.2092 0.039 Uiso 1 1 calc R
C13 C 0.0489(2) 0.2914(3) 0.1262(2) 0.0294(10) Uani 1 1 d .
H13 H 0.0074 0.2736 0.1457 0.035 Uiso 1 1 calc R
C14 C 0.0230(2) 0.3433(3) 0.0603(2) 0.0278(10) Uani 1 1 d .
H14 H -0.0363 0.3605 0.0340 0.033 Uiso 1 1 calc R
C15 C 0.0838(2) 0.3707(3) 0.0324(2) 0.0223(9) Uani 1 1 d .
H15 H 0.0660 0.4068 -0.0130 0.027 Uiso 1 1 calc R
C16 C 0.2733(2) 0.2796(2) -0.0053(2) 0.0170(8) Uani 1 1 d .
C17 C 0.3565(2) 0.2452(2) 0.0113(2) 0.0200(9) Uani 1 1 d .
H17 H 0.4053 0.2755 0.0491 0.024 Uiso 1 1 calc R
C18 C 0.3684(2) 0.1671(3) -0.0269(2) 0.0242(10) Uani 1 1 d .
H18 H 0.4254 0.1430 -0.0141 0.029 Uiso 1 1 calc R
C19 C 0.2992(2) 0.1238(3) -0.0830(2) 0.0243(9) Uani 1 1 d .
H19 H 0.3081 0.0705 -0.1093 0.029 Uiso 1 1 calc R
C20 C 0.2159(2) 0.1588(3) -0.1011(2) 0.0281(10) Uani 1 1 d .
H20 H 0.1675 0.1301 -0.1404 0.034 Uiso 1 1 calc R
C21 C 0.2039(2) 0.2349(3) -0.0620(2) 0.0243(9) Uani 1 1 d .
H21 H 0.1466 0.2576 -0.0741 0.029 Uiso 1 1 calc R
C22 C 0.3922(2) 0.4407(3) -0.10223(19) 0.0180(8) Uani 1 1 d .
C23 C 0.4738(2) 0.4566(3) -0.10287(19) 0.0219(8) Uani 1 1 d .
H23 H 0.5068 0.5101 -0.0767 0.026 Uiso 1 1 calc R
C24 C 0.5076(2) 0.3967(3) -0.1405(2) 0.0238(9) Uani 1 1 d .
H24 H 0.5633 0.4090 -0.1404 0.029 Uiso 1 1 calc R
C25 C 0.4603(2) 0.3185(3) -0.1784(2) 0.0225(9) Uani 1 1 d .
H25 H 0.4834 0.2764 -0.2040 0.027 Uiso 1 1 calc R
C26 C 0.3799(2) 0.3021(3) -0.1786(2) 0.0239(9) Uani 1 1 d .
H26 H 0.3472 0.2488 -0.2053 0.029 Uiso 1 1 calc R
C27 C 0.3454(2) 0.3621(3) -0.1406(2) 0.0195(9) Uani 1 1 d .
H27 H 0.2898 0.3492 -0.1409 0.023 Uiso 1 1 calc R
C28 C 0.3682(2) 0.6332(2) -0.0806(2) 0.0173(9) Uani 1 1 d .
C29 C 0.4037(2) 0.7110(3) -0.0346(2) 0.0201(9) Uani 1 1 d .
H29 H 0.4263 0.7036 0.0189 0.024 Uiso 1 1 calc R
C30 C 0.4072(2) 0.7983(3) -0.0644(2) 0.0255(10) Uani 1 1 d .
H30 H 0.4314 0.8506 -0.0315 0.031 Uiso 1 1 calc R
C31 C 0.3756(2) 0.8112(3) -0.1422(2) 0.0260(10) Uani 1 1 d .
H31 H 0.3782 0.8719 -0.1629 0.031 Uiso 1 1 calc R
C32 C 0.3404(2) 0.7344(3) -0.1891(2) 0.0241(9) Uani 1 1 d .
H32 H 0.3187 0.7422 -0.2425 0.029 Uiso 1 1 calc R
C33 C 0.3364(2) 0.6462(3) -0.1591(2) 0.0197(9) Uani 1 1 d .
H33 H 0.3119 0.5940 -0.1921 0.024 Uiso 1 1 calc R
C34 C 0.2279(2) 0.7220(2) -0.0029(2) 0.0181(9) Uani 1 1 d .
C35 C 0.2520(2) 0.8022(3) 0.0425(2) 0.0264(10) Uani 1 1 d .
H35 H 0.2794 0.7962 0.0961 0.032 Uiso 1 1 calc R
C36 C 0.2357(2) 0.8918(3) 0.0088(3) 0.0354(11) Uani 1 1 d .
H36 H 0.2520 0.9471 0.0396 0.042 Uiso 1 1 calc R
C37 C 0.1969(2) 0.9007(3) -0.0678(3) 0.0367(12) Uani 1 1 d .
H37 H 0.1860 0.9623 -0.0899 0.044 Uiso 1 1 calc R
C38 C 0.1730(2) 0.8217(3) -0.1140(2) 0.0313(11) Uani 1 1 d .
H38 H 0.1466 0.8284 -0.1676 0.038 Uiso 1 1 calc R
C39 C 0.1883(2) 0.7322(3) -0.0808(2) 0.0235(9) Uani 1 1 d .
H39 H 0.1712 0.6773 -0.1121 0.028 Uiso 1 1 calc R
C40 C 0.1626(2) 0.5984(2) 0.0780(2) 0.0199(9) Uani 1 1 d .
C41 C 0.1779(3) 0.5639(3) 0.1494(2) 0.0254(9) Uani 1 1 d .
H41 H 0.2352 0.5466 0.1831 0.030 Uiso 1 1 calc R
C42 C 0.1100(3) 0.5549(3) 0.1716(3) 0.0359(11) Uani 1 1 d .
H42 H 0.1207 0.5304 0.2204 0.043 Uiso 1 1 calc R
C43 C 0.0265(3) 0.5809(3) 0.1237(3) 0.0376(12) Uani 1 1 d .
H43 H -0.0198 0.5738 0.1396 0.045 Uiso 1 1 calc R
C44 C 0.0104(3) 0.6167(3) 0.0534(3) 0.0337(11) Uani 1 1 d .
H44 H -0.0469 0.6351 0.0207 0.040 Uiso 1 1 calc R
C45 C 0.0779(2) 0.6263(2) 0.0298(2) 0.0224(9) Uani 1 1 d .
H45 H 0.0668 0.6517 -0.0189 0.027 Uiso 1 1 calc R
C46 C 0.0391(2) 0.4421(3) -0.16802(19) 0.0269(9) Uani 1 1 d .
C47 C -0.0117(2) 0.5111(3) -0.1536(2) 0.0340(10) Uani 1 1 d .
H47 H 0.0089 0.5747 -0.1451 0.041 Uiso 1 1 calc R
C48 C -0.0902(2) 0.4906(4) -0.1512(2) 0.0432(11) Uani 1 1 d .
H48 H -0.1229 0.5395 -0.1410 0.052 Uiso 1 1 calc R
C49 C -0.1215(3) 0.3992(4) -0.1636(3) 0.0528(14) Uani 1 1 d .
H49 H -0.1748 0.3843 -0.1599 0.063 Uiso 1 1 calc R
C50 C -0.0757(3) 0.3294(3) -0.1814(3) 0.0509(14) Uani 1 1 d .
H50 H -0.0980 0.2665 -0.1911 0.061 Uiso 1 1 calc R
C51 C 0.0029(3) 0.3507(3) -0.1852(2) 0.0370(11) Uani 1 1 d .
H51 H 0.0329 0.3027 -0.1997 0.044 Uiso 1 1 calc R
Co2 Co 0.20443(3) 0.45020(3) 0.45708(3) 0.01743(12) Uani 1 1 d .
P4 P 0.27332(6) 0.34139(7) 0.53932(5) 0.0173(2) Uani 1 1 d .
P5 P 0.33122(5) 0.49262(7) 0.44937(5) 0.0159(2) Uani 1 1 d .
P6 P 0.21597(6) 0.55043(7) 0.54784(6) 0.0167(2) Uani 1 1 d .
S2 S 0.10828(6) 0.44800(8) 0.34257(5) 0.0290(2) Uani 1 1 d .
B2 B 0.3971(2) 0.4950(3) 0.6175(2) 0.0154(8) Uani 1 1 d .
C52 C 0.4898(2) 0.5164(2) 0.68900(19) 0.0175(8) Uani 1 1 d .
C53 C 0.4999(2) 0.5818(2) 0.7469(2) 0.0213(9) Uani 1 1 d .
H53 H 0.4499 0.6125 0.7477 0.026 Uiso 1 1 calc R
C54 C 0.5806(2) 0.6026(3) 0.8028(2) 0.0263(9) Uani 1 1 d .
H54 H 0.5848 0.6469 0.8412 0.032 Uiso 1 1 calc R
C55 C 0.6549(2) 0.5609(3) 0.8042(2) 0.0273(9) Uani 1 1 d .
H55 H 0.7101 0.5762 0.8427 0.033 Uiso 1 1 calc R
C56 C 0.6473(2) 0.4969(3) 0.7489(2) 0.0273(9) Uani 1 1 d .
H56 H 0.6979 0.4670 0.7487 0.033 Uiso 1 1 calc R
C57 C 0.5666(2) 0.4749(2) 0.69311(19) 0.0226(9) Uani 1 1 d .
H57 H 0.5635 0.4292 0.6558 0.027 Uiso 1 1 calc R
C58 C 0.3774(2) 0.3784(2) 0.61209(19) 0.0180(8) Uani 1 1 d .
H58A H 0.3804 0.3565 0.6619 0.022 Uiso 1 1 calc R
H58B H 0.4243 0.3458 0.6027 0.022 Uiso 1 1 calc R
C59 C 0.4053(2) 0.5373(2) 0.53966(18) 0.0164(8) Uani 1 1 d .
H59A H 0.4652 0.5248 0.5442 0.020 Uiso 1 1 calc R
H59B H 0.3980 0.6072 0.5393 0.020 Uiso 1 1 calc R
C60 C 0.3181(2) 0.5501(2) 0.63029(19) 0.0177(8) Uani 1 1 d .
H60A H 0.3360 0.6166 0.6452 0.021 Uiso 1 1 calc R
H60B H 0.3091 0.5194 0.6728 0.021 Uiso 1 1 calc R
C61 C 0.2095(2) 0.2903(2) 0.5877(2) 0.0172(8) Uani 1 1 d .
C62 C 0.2076(2) 0.3327(3) 0.6524(2) 0.0211(9) Uani 1 1 d .
H62 H 0.2401 0.3891 0.6715 0.025 Uiso 1 1 calc R
C63 C 0.1598(2) 0.2950(3) 0.6893(2) 0.0240(9) Uani 1 1 d .
H63 H 0.1593 0.3250 0.7332 0.029 Uiso 1 1 calc R
C64 C 0.1131(2) 0.2136(3) 0.6619(2) 0.0259(9) Uani 1 1 d .
H64 H 0.0797 0.1874 0.6869 0.031 Uiso 1 1 calc R
C65 C 0.1141(2) 0.1694(3) 0.5985(2) 0.0314(11) Uani 1 1 d .
H65 H 0.0826 0.1120 0.5808 0.038 Uiso 1 1 calc R
C66 C 0.1604(2) 0.2081(3) 0.5610(2) 0.0285(10) Uani 1 1 d .
H66 H 0.1590 0.1785 0.5163 0.034 Uiso 1 1 calc R
C67 C 0.2889(2) 0.2363(3) 0.4900(2) 0.0206(9) Uani 1 1 d .
C68 C 0.3545(2) 0.1715(3) 0.5265(2) 0.0241(9) Uani 1 1 d .
H68 H 0.3957 0.1848 0.5764 0.029 Uiso 1 1 calc R
C69 C 0.3613(2) 0.0882(3) 0.4920(2) 0.0294(10) Uani 1 1 d .
H69 H 0.4070 0.0449 0.5180 0.035 Uiso 1 1 calc R
C70 C 0.3027(3) 0.0679(3) 0.4204(2) 0.0292(10) Uani 1 1 d .
H70 H 0.3079 0.0105 0.3966 0.035 Uiso 1 1 calc R
C71 C 0.2361(3) 0.1300(3) 0.3826(2) 0.0266(10) Uani 1 1 d .
H71 H 0.1948 0.1151 0.3331 0.032 Uiso 1 1 calc R
C72 C 0.2292(2) 0.2142(3) 0.4169(2) 0.0212(9) Uani 1 1 d .
H72 H 0.1835 0.2574 0.3904 0.025 Uiso 1 1 calc R
C73 C 0.3867(2) 0.3939(2) 0.4260(2) 0.0167(8) Uani 1 1 d .
C74 C 0.4678(2) 0.3600(2) 0.4762(2) 0.0198(9) Uani 1 1 d .
H74 H 0.4971 0.3896 0.5241 0.024 Uiso 1 1 calc R
C75 C 0.5051(2) 0.2835(2) 0.4557(2) 0.0212(9) Uani 1 1 d .
H75 H 0.5600 0.2602 0.4899 0.025 Uiso 1 1 calc R
C76 C 0.4634(2) 0.2411(3) 0.3863(2) 0.0249(9) Uani 1 1 d .
H76 H 0.4895 0.1883 0.3728 0.030 Uiso 1 1 calc R
C77 C 0.3837(2) 0.2746(3) 0.3358(2) 0.0237(9) Uani 1 1 d .
H77 H 0.3555 0.2458 0.2873 0.028 Uiso 1 1 calc R
C78 C 0.3452(2) 0.3499(2) 0.3559(2) 0.0198(9) Uani 1 1 d .
H78 H 0.2899 0.3721 0.3217 0.024 Uiso 1 1 calc R
C79 C 0.3360(2) 0.5820(2) 0.3821(2) 0.0177(9) Uani 1 1 d .
C80 C 0.4046(2) 0.5832(2) 0.3597(2) 0.0188(9) Uani 1 1 d .
H80 H 0.4451 0.5323 0.3737 0.023 Uiso 1 1 calc R
C81 C 0.4147(2) 0.6577(3) 0.3171(2) 0.0252(10) Uani 1 1 d .
H81 H 0.4625 0.6580 0.3026 0.030 Uiso 1 1 calc R
C82 C 0.3555(3) 0.7318(3) 0.2954(2) 0.0267(10) Uani 1 1 d .
H82 H 0.3624 0.7830 0.2662 0.032 Uiso 1 1 calc R
C83 C 0.2871(3) 0.7305(3) 0.3164(2) 0.0305(10) Uani 1 1 d .
H83 H 0.2462 0.7811 0.3016 0.037 Uiso 1 1 calc R
C84 C 0.2765(2) 0.6562(3) 0.3591(2) 0.0232(9) Uani 1 1 d .
H84 H 0.2282 0.6560 0.3729 0.028 Uiso 1 1 calc R
C85 C 0.2020(2) 0.6688(2) 0.5059(2) 0.0165(8) Uani 1 1 d .
C86 C 0.2657(2) 0.7391(2) 0.5291(2) 0.0199(9) Uani 1 1 d .
H86 H 0.3187 0.7274 0.5716 0.024 Uiso 1 1 calc R
C87 C 0.2539(2) 0.8254(3) 0.4920(2) 0.0226(9) Uani 1 1 d .
H87 H 0.2988 0.8717 0.5085 0.027 Uiso 1 1 calc R
C88 C 0.1764(2) 0.8439(3) 0.4307(2) 0.0255(9) Uani 1 1 d .
H88 H 0.1680 0.9025 0.4043 0.031 Uiso 1 1 calc R
C89 C 0.1115(2) 0.7762(3) 0.4085(2) 0.0246(9) Uani 1 1 d .
H89 H 0.0573 0.7893 0.3678 0.029 Uiso 1 1 calc R
C90 C 0.1249(2) 0.6895(3) 0.4450(2) 0.0216(9) Uani 1 1 d .
H90 H 0.0802 0.6429 0.4278 0.026 Uiso 1 1 calc R
C91 C 0.1281(2) 0.5486(2) 0.5804(2) 0.0200(9) Uani 1 1 d .
C92 C 0.1349(2) 0.5955(3) 0.6457(2) 0.0248(9) Uani 1 1 d .
H92 H 0.1874 0.6274 0.6757 0.030 Uiso 1 1 calc R
C93 C 0.0665(3) 0.5962(3) 0.6674(2) 0.0331(10) Uani 1 1 d .
H93 H 0.0718 0.6296 0.7120 0.040 Uiso 1 1 calc R
C94 C -0.0096(2) 0.5494(3) 0.6257(2) 0.0322(10) Uani 1 1 d .
H94 H -0.0564 0.5498 0.6414 0.039 Uiso 1 1 calc R
C95 C -0.0173(2) 0.5019(3) 0.5608(2) 0.0361(10) Uani 1 1 d .
H95 H -0.0695 0.4691 0.5315 0.043 Uiso 1 1 calc R
C96 C 0.0512(2) 0.5017(3) 0.5382(2) 0.0298(9) Uani 1 1 d .
H96 H 0.0454 0.4692 0.4932 0.036 Uiso 1 1 calc R
C97 C 0.0067(3) 0.4199(3) 0.3397(2) 0.0322(11) Uani 1 1 d .
C98 C -0.0073(3) 0.3497(3) 0.3856(2) 0.0393(11) Uani 1 1 d .
H98 H 0.0406 0.3128 0.4180 0.047 Uiso 1 1 calc R
C99 C -0.0892(3) 0.3327(3) 0.3852(3) 0.0533(15) Uani 1 1 d .
H99 H -0.0968 0.2854 0.4172 0.064 Uiso 1 1 calc R
C100 C -0.1594(3) 0.3857(4) 0.3374(3) 0.0612(17) Uani 1 1 d .
H100 H -0.2154 0.3754 0.3372 0.073 Uiso 1 1 calc R
C101 C -0.1488(3) 0.4533(4) 0.2899(3) 0.0588(15) Uani 1 1 d .
H101 H -0.1975 0.4878 0.2560 0.071 Uiso 1 1 calc R
C102 C -0.0669(3) 0.4704(3) 0.2921(2) 0.0392(12) Uani 1 1 d .
H102 H -0.0602 0.5183 0.2601 0.047 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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_publ_flag
S1 Co1 P1 121.14(4) y
S1 Co1 P2 143.46(4) y
P1 Co1 P2 89.44(4) y
S1 Co1 P3 103.24(4) y
P1 Co1 P3 97.52(4) y
P2 Co1 P3 90.70(4) y
C7 P1 C16 108.03(16) ?
C7 P1 C10 105.72(17) ?
C16 P1 C10 101.96(16) ?
C7 P1 Co1 114.36(12) ?
C16 P1 Co1 106.16(12) ?
C10 P1 Co1 119.46(13) ?
C8 P2 C40 108.61(17) ?
C8 P2 C34 109.10(16) ?
C40 P2 C34 101.76(16) ?
C8 P2 Co1 117.16(12) ?
C40 P2 Co1 109.76(12) ?
C34 P2 Co1 109.34(13) ?
C28 P3 C9 108.50(17) ?
C28 P3 C22 100.13(16) ?
C9 P3 C22 102.67(15) ?
C28 P3 Co1 112.60(11) ?
C9 P3 Co1 111.50(10) ?
C22 P3 Co1 120.25(12) ?
C46 S1 Co1 104.29(12) y
C1 B1 C7 109.3(3) ?
C1 B1 C8 108.8(3) ?
C7 B1 C8 108.5(2) ?
C1 B1 C9 107.5(2) ?
C7 B1 C9 113.1(3) ?
C8 B1 C9 109.6(3) ?
C6 C1 C2 115.0(3) ?
C6 C1 B1 123.0(3) ?
C2 C1 B1 122.0(3) ?
C3 C2 C1 122.5(3) ?
C3 C2 H2 118.8 ?
C1 C2 H2 118.8 ?
C4 C3 C2 120.9(3) ?
C4 C3 H3 119.6 ?
C2 C3 H3 119.6 ?
C3 C4 C5 118.6(3) ?
C3 C4 H4 120.7 ?
C5 C4 H4 120.7 ?
C4 C5 C6 120.2(4) ?
C4 C5 H5 119.9 ?
C6 C5 H5 119.9 ?
C5 C6 C1 122.9(3) ?
C5 C6 H6 118.5 ?
C1 C6 H6 118.5 ?
B1 C7 P1 117.8(2) ?
B1 C7 H7A 107.8 ?
P1 C7 H7A 107.8 ?
B1 C7 H7B 107.8 ?
P1 C7 H7B 107.8 ?
H7A C7 H7B 107.2 ?
B1 C8 P2 113.8(2) ?
B1 C8 H8A 108.8 ?
P2 C8 H8A 108.8 ?
B1 C8 H8B 108.8 ?
P2 C8 H8B 108.8 ?
H8A C8 H8B 107.7 ?
B1 C9 P3 118.1(2) ?
B1 C9 H9A 107.8 ?
P3 C9 H9A 107.8 ?
B1 C9 H9B 107.8 ?
P3 C9 H9B 107.8 ?
H9A C9 H9B 107.1 ?
C15 C10 C11 119.0(3) ?
C15 C10 P1 121.3(3) ?
C11 C10 P1 119.7(3) ?
C12 C11 C10 120.8(3) ?
C12 C11 H11 119.6 ?
C10 C11 H11 119.6 ?
C11 C12 C13 119.7(4) ?
C11 C12 H12 120.1 ?
C13 C12 H12 120.1 ?
C14 C13 C12 120.3(3) ?
C14 C13 H13 119.9 ?
C12 C13 H13 119.9 ?
C13 C14 C15 119.8(4) ?
C13 C14 H14 120.1 ?
C15 C14 H14 120.1 ?
C10 C15 C14 120.3(4) ?
C10 C15 H15 119.8 ?
C14 C15 H15 119.8 ?
C21 C16 C17 118.1(3) ?
C21 C16 P1 118.8(3) ?
C17 C16 P1 122.8(3) ?
C18 C17 C16 120.2(3) ?
C18 C17 H17 119.9 ?
C16 C17 H17 119.9 ?
C19 C18 C17 120.9(3) ?
C19 C18 H18 119.5 ?
C17 C18 H18 119.5 ?
C18 C19 C20 119.3(4) ?
C18 C19 H19 120.4 ?
C20 C19 H19 120.4 ?
C21 C20 C19 119.8(4) ?
C21 C20 H20 120.1 ?
C19 C20 H20 120.1 ?
C20 C21 C16 121.6(3) ?
C20 C21 H21 119.2 ?
C16 C21 H21 119.2 ?
C27 C22 C23 118.2(3) ?
C27 C22 P3 122.0(3) ?
C23 C22 P3 119.7(3) ?
C24 C23 C22 121.5(3) ?
C24 C23 H23 119.2 ?
C22 C23 H23 119.2 ?
C23 C24 C25 119.6(3) ?
C23 C24 H24 120.2 ?
C25 C24 H24 120.2 ?
C26 C25 C24 119.6(3) ?
C26 C25 H25 120.2 ?
C24 C25 H25 120.2 ?
C25 C26 C27 121.2(4) ?
C25 C26 H26 119.4 ?
C27 C26 H26 119.4 ?
C22 C27 C26 120.0(3) ?
C22 C27 H27 120.0 ?
C26 C27 H27 120.0 ?
C29 C28 C33 117.8(3) ?
C29 C28 P3 124.0(3) ?
C33 C28 P3 118.0(3) ?
C30 C29 C28 121.5(4) ?
C30 C29 H29 119.3 ?
C28 C29 H29 119.3 ?
C29 C30 C31 120.7(4) ?
C29 C30 H30 119.6 ?
C31 C30 H30 119.6 ?
C32 C31 C30 118.7(4) ?
C32 C31 H31 120.6 ?
C30 C31 H31 120.6 ?
C31 C32 C33 120.7(4) ?
C31 C32 H32 119.6 ?
C33 C32 H32 119.6 ?
C32 C33 C28 120.5(3) ?
C32 C33 H33 119.7 ?
C28 C33 H33 119.7 ?
C39 C34 C35 119.4(4) ?
C39 C34 P2 120.4(3) ?
C35 C34 P2 120.2(3) ?
C34 C35 C36 119.4(4) ?
C34 C35 H35 120.3 ?
C36 C35 H35 120.3 ?
C37 C36 C35 120.5(4) ?
C37 C36 H36 119.7 ?
C35 C36 H36 119.7 ?
C36 C37 C38 121.0(4) ?
C36 C37 H37 119.5 ?
C38 C37 H37 119.5 ?
C37 C38 C39 118.8(4) ?
C37 C38 H38 120.6 ?
C39 C38 H38 120.6 ?
C34 C39 C38 120.9(4) ?
C34 C39 H39 119.6 ?
C38 C39 H39 119.6 ?
C41 C40 C45 119.2(3) ?
C41 C40 P2 123.3(3) ?
C45 C40 P2 117.4(3) ?
C42 C41 C40 119.8(4) ?
C42 C41 H41 120.1 ?
C40 C41 H41 120.1 ?
C41 C42 C43 120.9(4) ?
C41 C42 H42 119.5 ?
C43 C42 H42 119.5 ?
C44 C43 C42 120.1(4) ?
C44 C43 H43 120.0 ?
C42 C43 H43 120.0 ?
C43 C44 C45 120.0(4) ?
C43 C44 H44 120.0 ?
C45 C44 H44 120.0 ?
C44 C45 C40 119.9(4) ?
C44 C45 H45 120.0 ?
C40 C45 H45 120.0 ?
C47 C46 C51 116.3(4) ?
C47 C46 S1 122.6(3) ?
C51 C46 S1 121.1(3) ?
C48 C47 C46 122.4(4) ?
C48 C47 H47 118.8 ?
C46 C47 H47 118.8 ?
C47 C48 C49 119.9(4) ?
C47 C48 H48 120.1 ?
C49 C48 H48 120.1 ?
C50 C49 C48 119.9(4) ?
C50 C49 H49 120.0 ?
C48 C49 H49 120.0 ?
C49 C50 C51 120.0(4) ?
C49 C50 H50 120.0 ?
C51 C50 H50 120.0 ?
C50 C51 C46 121.2(4) ?
C50 C51 H51 119.4 ?
C46 C51 H51 119.4 ?
S2 Co2 P4 134.33(5) y
S2 Co2 P6 128.09(4) y
P4 Co2 P6 91.26(4) y
S2 Co2 P5 105.85(4) y
P4 Co2 P5 89.73(4) y
P6 Co2 P5 95.72(4) y
C58 P4 C61 107.38(16) ?
C58 P4 C67 109.66(16) ?
C61 P4 C67 100.53(16) ?
C58 P4 Co2 115.06(12) ?
C61 P4 Co2 113.57(11) ?
C67 P4 Co2 109.64(13) ?
C59 P5 C73 106.40(16) ?
C59 P5 C79 103.52(15) ?
C73 P5 C79 100.10(15) ?
C59 P5 Co2 109.27(11) ?
C73 P5 Co2 113.61(11) ?
C79 P5 Co2 122.44(11) ?
C60 P6 C91 108.11(17) ?
C60 P6 C85 107.37(16) ?
C91 P6 C85 100.83(15) ?
C60 P6 Co2 116.48(12) ?
C91 P6 Co2 116.24(13) ?
C85 P6 Co2 106.26(12) ?
C97 S2 Co2 111.07(14) y
C52 B2 C60 109.9(3) ?
C52 B2 C58 109.3(3) ?
C60 B2 C58 108.8(3) ?
C52 B2 C59 107.1(3) ?
C60 B2 C59 109.3(3) ?
C58 B2 C59 112.4(3) ?
C57 C52 C53 114.8(3) ?
C57 C52 B2 121.1(3) ?
C53 C52 B2 123.9(3) ?
C54 C53 C52 121.6(3) ?
C54 C53 H53 119.2 ?
C52 C53 H53 119.2 ?
C55 C54 C53 121.7(4) ?
C55 C54 H54 119.1 ?
C53 C54 H54 119.1 ?
C56 C55 C54 118.1(4) ?
C56 C55 H55 120.9 ?
C54 C55 H55 120.9 ?
C55 C56 C57 120.6(3) ?
C55 C56 H56 119.7 ?
C57 C56 H56 119.7 ?
C56 C57 C52 123.1(3) ?
C56 C57 H57 118.4 ?
C52 C57 H57 118.4 ?
B2 C58 P4 115.7(2) ?
B2 C58 H58A 108.3 ?
P4 C58 H58A 108.3 ?
B2 C58 H58B 108.3 ?
P4 C58 H58B 108.3 ?
H58A C58 H58B 107.4 ?
B2 C59 P5 118.0(2) ?
B2 C59 H59A 107.8 ?
P5 C59 H59A 107.8 ?
B2 C59 H59B 107.8 ?
P5 C59 H59B 107.8 ?
H59A C59 H59B 107.2 ?
B2 C60 P6 114.1(2) ?
B2 C60 H60A 108.7 ?
P6 C60 H60A 108.7 ?
B2 C60 H60B 108.7 ?
P6 C60 H60B 108.7 ?
H60A C60 H60B 107.6 ?
C66 C61 C62 117.5(3) ?
C66 C61 P4 121.4(3) ?
C62 C61 P4 121.1(3) ?
C63 C62 C61 121.7(3) ?
C63 C62 H62 119.1 ?
C61 C62 H62 119.1 ?
C64 C63 C62 119.2(4) ?
C64 C63 H63 120.4 ?
C62 C63 H63 120.4 ?
C63 C64 C65 120.7(3) ?
C63 C64 H64 119.6 ?
C65 C64 H64 119.6 ?
C66 C65 C64 120.0(4) ?
C66 C65 H65 120.0 ?
C64 C65 H65 120.0 ?
C65 C66 C61 120.9(4) ?
C65 C66 H66 119.5 ?
C61 C66 H66 119.5 ?
C68 C67 C72 117.8(3) ?
C68 C67 P4 121.3(3) ?
C72 C67 P4 120.6(3) ?
C69 C68 C67 121.4(4) ?
C69 C68 H68 119.3 ?
C67 C68 H68 119.3 ?
C70 C69 C68 120.1(4) ?
C70 C69 H69 120.0 ?
C68 C69 H69 120.0 ?
C69 C70 C71 120.3(4) ?
C69 C70 H70 119.9 ?
C71 C70 H70 119.9 ?
C70 C71 C72 119.9(4) ?
C70 C71 H71 120.0 ?
C72 C71 H71 120.0 ?
C71 C72 C67 120.5(3) ?
C71 C72 H72 119.7 ?
C67 C72 H72 119.7 ?
C78 C73 C74 119.1(3) ?
C78 C73 P5 118.2(3) ?
C74 C73 P5 122.7(3) ?
C75 C74 C73 119.7(3) ?
C75 C74 H74 120.1 ?
C73 C74 H74 120.1 ?
C76 C75 C74 120.4(3) ?
C76 C75 H75 119.8 ?
C74 C75 H75 119.8 ?
C75 C76 C77 120.4(3) ?
C75 C76 H76 119.8 ?
C77 C76 H76 119.8 ?
C78 C77 C76 119.7(4) ?
C78 C77 H77 120.1 ?
C76 C77 H77 120.1 ?
C77 C78 C73 120.6(3) ?
C77 C78 H78 119.7 ?
C73 C78 H78 119.7 ?
C80 C79 C84 118.3(3) ?
C80 C79 P5 120.6(3) ?
C84 C79 P5 120.7(3) ?
C81 C80 C79 120.7(3) ?
C81 C80 H80 119.6 ?
C79 C80 H80 119.6 ?
C80 C81 C82 120.3(3) ?
C80 C81 H81 119.9 ?
C82 C81 H81 119.9 ?
C83 C82 C81 119.3(4) ?
C83 C82 H82 120.4 ?
C81 C82 H82 120.4 ?
C82 C83 C84 120.8(4) ?
C82 C83 H83 119.6 ?
C84 C83 H83 119.6 ?
C83 C84 C79 120.5(3) ?
C83 C84 H84 119.7 ?
C79 C84 H84 119.7 ?
C90 C85 C86 117.3(3) ?
C90 C85 P6 118.5(3) ?
C86 C85 P6 124.2(3) ?
C87 C86 C85 121.8(3) ?
C87 C86 H86 119.1 ?
C85 C86 H86 119.1 ?
C86 C87 C88 119.7(4) ?
C86 C87 H87 120.2 ?
C88 C87 H87 120.2 ?
C89 C88 C87 119.2(4) ?
C89 C88 H88 120.4 ?
C87 C88 H88 120.4 ?
C88 C89 C90 120.4(4) ?
C88 C89 H89 119.8 ?
C90 C89 H89 119.8 ?
C89 C90 C85 121.5(3) ?
C89 C90 H90 119.3 ?
C85 C90 H90 119.2 ?
C92 C91 C96 118.5(3) ?
C92 C91 P6 121.6(3) ?
C96 C91 P6 119.8(3) ?
C93 C92 C91 120.6(4) ?
C93 C92 H92 119.7 ?
C91 C92 H92 119.7 ?
C94 C93 C92 120.9(4) ?
C94 C93 H93 119.5 ?
C92 C93 H93 119.5 ?
C93 C94 C95 119.2(4) ?
C93 C94 H94 120.4 ?
C95 C94 H94 120.4 ?
C94 C95 C96 120.1(4) ?
C94 C95 H95 120.0 ?
C96 C95 H95 120.0 ?
C91 C96 C95 120.7(4) ?
C91 C96 H96 119.7 ?
C95 C96 H96 119.7 ?
C102 C97 C98 116.2(4) ?
C102 C97 S2 120.2(3) ?
C98 C97 S2 123.6(3) ?
C99 C98 C97 122.1(4) ?
C99 C98 H98 118.9 ?
C97 C98 H98 118.9 ?
C100 C99 C98 119.0(5) ?
C100 C99 H99 120.5 ?
C98 C99 H99 120.5 ?
C101 C100 C99 120.6(5) ?
C101 C100 H100 119.7 ?
C99 C100 H100 119.7 ?
C100 C101 C102 119.7(5) ?
C100 C101 H101 120.2 ?
C102 C101 H101 120.2 ?
C101 C102 C97 122.4(4) ?
C101 C102 H102 118.8 ?
C97 C102 H102 118.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 S1 2.1532(10) y
Co1 P1 2.1754(11) y
Co1 P2 2.1776(11) y
Co1 P3 2.2490(10) y
P1 C7 1.799(3) ?
P1 C16 1.818(4) ?
P1 C10 1.830(4) ?
P2 C8 1.807(3) ?
P2 C40 1.827(4) ?
P2 C34 1.828(4) ?
P3 C28 1.821(4) ?
P3 C9 1.821(3) ?
P3 C22 1.824(4) ?
S1 C46 1.742(4) ?
B1 C1 1.642(5) ?
B1 C7 1.643(5) ?
B1 C8 1.657(5) ?
B1 C9 1.658(5) ?
C1 C6 1.392(4) ?
C1 C2 1.393(4) ?
C2 C3 1.387(4) ?
C2 H2 0.9500 ?
C3 C4 1.362(5) ?
C3 H3 0.9500 ?
C4 C5 1.380(5) ?
C4 H4 0.9500 ?
C5 C6 1.384(4) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C7 H7A 0.9900 ?
C7 H7B 0.9900 ?
C8 H8A 0.9900 ?
C8 H8B 0.9900 ?
C9 H9A 0.9900 ?
C9 H9B 0.9900 ?
C10 C15 1.382(5) ?
C10 C11 1.386(5) ?
C11 C12 1.375(5) ?
C11 H11 0.9500 ?
C12 C13 1.381(5) ?
C12 H12 0.9500 ?
C13 C14 1.375(5) ?
C13 H13 0.9500 ?
C14 C15 1.387(5) ?
C14 H14 0.9500 ?
C15 H15 0.9500 ?
C16 C21 1.387(5) ?
C16 C17 1.389(4) ?
C17 C18 1.383(5) ?
C17 H17 0.9500 ?
C18 C19 1.370(5) ?
C18 H18 0.9500 ?
C19 C20 1.389(5) ?
C19 H19 0.9500 ?
C20 C21 1.371(5) ?
C20 H20 0.9500 ?
C21 H21 0.9500 ?
C22 C27 1.386(5) ?
C22 C23 1.394(4) ?
C23 C24 1.376(5) ?
C23 H23 0.9500 ?
C24 C25 1.382(5) ?
C24 H24 0.9500 ?
C25 C26 1.368(5) ?
C25 H25 0.9500 ?
C26 C27 1.388(5) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 C29 1.385(5) ?
C28 C33 1.398(5) ?
C29 C30 1.367(5) ?
C29 H29 0.9500 ?
C30 C31 1.386(5) ?
C30 H30 0.9500 ?
C31 C32 1.380(5) ?
C31 H31 0.9500 ?
C32 C33 1.383(5) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C34 C39 1.384(5) ?
C34 C35 1.384(5) ?
C35 C36 1.395(5) ?
C35 H35 0.9500 ?
C36 C37 1.357(5) ?
C36 H36 0.9500 ?
C37 C38 1.380(5) ?
C37 H37 0.9500 ?
C38 C39 1.389(5) ?
C38 H38 0.9500 ?
C39 H39 0.9500 ?
C40 C41 1.381(5) ?
C40 C45 1.407(5) ?
C41 C42 1.377(5) ?
C41 H41 0.9500 ?
C42 C43 1.382(5) ?
C42 H42 0.9500 ?
C43 C44 1.366(6) ?
C43 H43 0.9500 ?
C44 C45 1.388(5) ?
C44 H44 0.9500 ?
C45 H45 0.9500 ?
C46 C47 1.393(5) ?
C46 C51 1.404(5) ?
C47 C48 1.369(5) ?
C47 H47 0.9500 ?
C48 C49 1.375(6) ?
C48 H48 0.9500 ?
C49 C50 1.374(6) ?
C49 H49 0.9500 ?
C50 C51 1.386(6) ?
C50 H50 0.9500 ?
C51 H51 0.9500 ?
Co2 S2 2.1459(11) y
Co2 P4 2.1721(11) y
Co2 P6 2.1942(11) y
Co2 P5 2.2748(10) y
P4 C58 1.822(3) ?
P4 C61 1.829(4) ?
P4 C67 1.833(4) ?
P5 C59 1.796(3) ?
P5 C73 1.828(3) ?
P5 C79 1.832(4) ?
P6 C60 1.808(3) ?
P6 C91 1.823(4) ?
P6 C85 1.825(4) ?
S2 C97 1.732(4) ?
B2 C52 1.639(5) ?
B2 C60 1.640(5) ?
B2 C58 1.669(5) ?
B2 C59 1.671(5) ?
C52 C57 1.389(4) ?
C52 C53 1.403(4) ?
C53 C54 1.381(5) ?
C53 H53 0.9500 ?
C54 C55 1.369(5) ?
C54 H54 0.9500 ?
C55 C56 1.362(5) ?
C55 H55 0.9500 ?
C56 C57 1.385(4) ?
C56 H56 0.9500 ?
C57 H57 0.9500 ?
C58 H58A 0.9900 ?
C58 H58B 0.9900 ?
C59 H59A 0.9900 ?
C59 H59B 0.9900 ?
C60 H60A 0.9900 ?
C60 H60B 0.9900 ?
C61 C66 1.393(5) ?
C61 C62 1.395(5) ?
C62 C63 1.376(5) ?
C62 H62 0.9500 ?
C63 C64 1.368(5) ?
C63 H63 0.9500 ?
C64 C65 1.377(5) ?
C64 H64 0.9500 ?
C65 C66 1.371(5) ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
C67 C68 1.385(5) ?
C67 C72 1.396(5) ?
C68 C69 1.375(5) ?
C68 H68 0.9500 ?
C69 C70 1.363(5) ?
C69 H69 0.9500 ?
C70 C71 1.375(5) ?
C70 H70 0.9500 ?
C71 C72 1.385(5) ?
C71 H71 0.9500 ?
C72 H72 0.9500 ?
C73 C78 1.390(5) ?
C73 C74 1.399(4) ?
C74 C75 1.382(4) ?
C74 H74 0.9500 ?
C75 C76 1.371(5) ?
C75 H75 0.9500 ?
C76 C77 1.384(5) ?
C76 H76 0.9500 ?
C77 C78 1.377(5) ?
C77 H77 0.9500 ?
C78 H78 0.9500 ?
C79 C80 1.384(5) ?
C79 C84 1.389(5) ?
C80 C81 1.384(5) ?
C80 H80 0.9500 ?
C81 C82 1.384(5) ?
C81 H81 0.9500 ?
C82 C83 1.365(5) ?
C82 H82 0.9500 ?
C83 C84 1.385(5) ?
C83 H83 0.9500 ?
C84 H84 0.9500 ?
C85 C90 1.384(4) ?
C85 C86 1.392(4) ?
C86 C87 1.383(5) ?
C86 H86 0.9500 ?
C87 C88 1.386(5) ?
C87 H87 0.9500 ?
C88 C89 1.379(5) ?
C88 H88 0.9500 ?
C89 C90 1.382(5) ?
C89 H89 0.9500 ?
C90 H90 0.9500 ?
C91 C92 1.384(5) ?
C91 C96 1.385(5) ?
C92 C93 1.375(5) ?
C92 H92 0.9500 ?
C93 C94 1.373(5) ?
C93 H93 0.9500 ?
C94 C95 1.379(5) ?
C94 H94 0.9500 ?
C95 C96 1.386(5) ?
C95 H95 0.9500 ?
C96 H96 0.9500 ?
C97 C102 1.400(5) ?
C97 C98 1.408(5) ?
C98 C99 1.394(5) ?
C98 H98 0.9500 ?
C99 C100 1.386(6) ?
C99 H99 0.9500 ?
C100 C101 1.380(7) ?
C100 H100 0.9500 ?
C101 C102 1.381(6) ?
C101 H101 0.9500 ?
C102 H102 0.9500 ?
