#------------------------------------------------------------------------------
#$Date: 2018-08-14 18:38:52 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/31/7113165.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_7113165
loop_
_publ_author_name
'Rodriguez-Zubiri, Mireia'
'Gallo, Vito'
'Rosé, Jacky'
'Welter, Richard'
'Braunstein, Pierre'
_publ_section_title
;
 Assembling metals and clusters around an octaphosphine ligand based on
 N-substituted bis(diphenylphosphanyl)amines: structural characterization
 of dendrimer-like Co₁₂ and Co₁₆ branched clusters
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              64
_journal_page_last               66
_journal_paper_doi               10.1039/b713540h
_journal_year                    2008
_chemical_formula_moiety
'C146 H106 Cl4 Co12 N4 O28 P8 S4, 3(C H2 Cl2), 2(C6 H14)'
_chemical_formula_sum            'C161 H140 Cl10 Co12 N4 O28 P8 S4'
_chemical_formula_weight         4016.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.493(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.034(5)
_cell_length_b                   19.519(5)
_cell_length_c                   23.247(7)
_cell_measurement_reflns_used    21809
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      0.998
_cell_volume                     8881(4)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π 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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43501
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         23877
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                14910
_reflns_number_total             23877
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102766
_cod_data_source_file            b713540h.txt
_cod_data_source_block           spider_Co12
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7113165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co1 Co 0.10647(4) -0.22367(4) 0.25815(3) 0.03086(18) Uani 1 1 d .
Co2 Co 0.23096(4) -0.23408(4) 0.31046(3) 0.03055(18) Uani 1 1 d .
Co3 Co 0.16929(5) -0.31569(4) 0.22750(4) 0.0437(2) Uani 1 1 d .
Co4 Co -0.09261(4) 0.43381(4) 0.21777(4) 0.0371(2) Uani 1 1 d .
Co5 Co -0.17225(4) 0.52946(4) 0.17238(4) 0.03496(19) Uani 1 1 d .
Co6 Co -0.16011(4) 0.48059(4) 0.27452(3) 0.02882(17) Uani 1 1 d .
Cl1 Cl 0.18506(8) -0.16909(8) 0.16787(7) 0.0447(4) Uani 1 1 d .
Cl2 Cl -0.25411(8) 0.38448(8) 0.15572(7) 0.0438(4) Uani 1 1 d .
Cl3 Cl -0.2862(2) 0.52134(18) 0.43998(17) 0.1375(12) Uani 1 1 d .
Cl4 Cl -0.35783(17) 0.39961(19) 0.44947(18) 0.1403(13) Uani 1 1 d .
Cl5 Cl 0.5847(3) 0.6270(2) 0.4901(2) 0.0826(13) Uani 0.50 1 d PD
Cl6 Cl 0.4632(3) 0.7034(3) 0.4737(3) 0.143(3) Uani 0.50 1 d PD
S1 S 0.13124(8) 0.08055(7) 0.42446(7) 0.0366(3) Uani 1 1 d .
S2 S -0.02858(8) 0.19815(7) 0.47654(7) 0.0385(4) Uani 1 1 d .
P1 P 0.10035(7) -0.11587(7) 0.27925(6) 0.0279(3) Uani 1 1 d .
P2 P 0.24007(7) -0.13954(7) 0.36395(6) 0.0281(3) Uani 1 1 d .
P3 P -0.05532(8) 0.34619(7) 0.27931(7) 0.0327(3) Uani 1 1 d .
P4 P -0.15801(7) 0.38900(7) 0.32879(6) 0.0278(3) Uani 1 1 d .
O1 O -0.1983(3) 0.4969(3) 0.0430(2) 0.0710(15) Uani 1 1 d .
O2 O -0.2966(2) 0.6051(3) 0.1583(2) 0.0592(13) Uani 1 1 d .
O3 O -0.0675(3) 0.6383(2) 0.2010(3) 0.0638(14) Uani 1 1 d .
O4 O -0.2783(3) 0.5429(3) 0.2905(3) 0.0655(14) Uani 1 1 d .
O5 O -0.0535(3) 0.5767(3) 0.3472(3) 0.085(2) Uani 1 1 d .
O6 O 0.2863(3) -0.3557(4) 0.1950(3) 0.094(2) Uani 1 1 d .
O7 O 0.3657(3) -0.2393(3) 0.3027(3) 0.0693(15) Uani 1 1 d .
O8 O 0.1656(3) -0.4291(3) 0.3105(3) 0.0773(17) Uani 1 1 d .
O9 O 0.2518(3) -0.3313(3) 0.4120(2) 0.0631(14) Uani 1 1 d .
O10 O 0.0591(3) -0.3358(3) 0.1079(3) 0.092(2) Uani 1 1 d .
O11 O -0.0773(4) 0.3751(4) 0.1090(3) 0.105(2) Uani 1 1 d .
O12 O 0.0297(3) 0.5208(3) 0.2703(4) 0.096(2) Uani 1 1 d .
O14 O -0.0196(2) -0.2219(3) 0.1498(2) 0.0618(14) Uani 1 1 d .
O17 O 0.0699(3) -0.3047(3) 0.3481(3) 0.0732(16) Uani 1 1 d .
N1 N 0.1693(2) -0.0886(2) 0.34051(19) 0.0265(9) Uani 1 1 d .
N2 N -0.0966(2) 0.3321(2) 0.3289(2) 0.0300(10) Uani 1 1 d .
C1 C 0.1159(3) 0.0803(3) 0.4965(3) 0.0335(13) Uani 1 1 d .
H1A H 0.1572 0.0622 0.5296 0.040 Uiso 1 1 calc .
H1B H 0.1097 0.1283 0.5073 0.040 Uiso 1 1 calc .
C2 C 0.1475(3) -0.0099(3) 0.4182(3) 0.0312(12) Uani 1 1 d .
H2A H 0.1842 -0.0263 0.4563 0.037 Uiso 1 1 calc .
H2B H 0.1057 -0.0371 0.4117 0.037 Uiso 1 1 calc .
C3 C 0.1693(3) -0.0166(3) 0.3627(3) 0.0315(12) Uani 1 1 d .
H3A H 0.1382 0.0113 0.3283 0.038 Uiso 1 1 calc .
H3B H 0.2159 0.0026 0.3739 0.038 Uiso 1 1 calc .
C4 C 0.2425(3) -0.2924(3) 0.3736(3) 0.0418(15) Uani 1 1 d .
C5 C 0.1649(4) -0.3862(4) 0.2776(4) 0.0560(19) Uani 1 1 d .
C6 C 0.2416(4) -0.3400(4) 0.2074(3) 0.063(2) Uani 1 1 d .
C7 C 0.1021(4) -0.3293(4) 0.1544(4) 0.064(2) Uani 1 1 d .
C8 C 0.3138(3) -0.2368(3) 0.3065(3) 0.0438(15) Uani 1 1 d .
C9 C 0.1764(3) -0.2181(3) 0.2269(3) 0.0336(13) Uani 1 1 d .
C10 C 0.0299(3) -0.2228(3) 0.1923(3) 0.0394(14) Uani 1 1 d .
C11 C 0.0833(3) -0.2715(3) 0.3147(3) 0.0446(15) Uani 1 1 d .
C12 C 0.2571(3) -0.1593(3) 0.4449(2) 0.0309(12) Uani 1 1 d .
C13 C 0.2041(3) -0.1638(3) 0.4664(3) 0.0343(13) Uani 1 1 d .
H13 H 0.1591 -0.1522 0.4397 0.041 Uiso 1 1 calc .
C14 C 0.2159(3) -0.1852(3) 0.5269(3) 0.0403(14) Uani 1 1 d .
H14 H 0.1794 -0.1879 0.5416 0.048 Uiso 1 1 calc .
C15 C 0.2826(4) -0.2026(3) 0.5654(3) 0.0481(17) Uani 1 1 d .
H15 H 0.2916 -0.2167 0.6068 0.058 Uiso 1 1 calc .
C16 C 0.3352(4) -0.1993(3) 0.5435(3) 0.0501(18) Uani 1 1 d .
H16 H 0.3801 -0.2120 0.5696 0.060 Uiso 1 1 calc .
C17 C 0.3229(3) -0.1778(3) 0.4840(3) 0.0422(15) Uani 1 1 d .
H17 H 0.3596 -0.1755 0.4695 0.051 Uiso 1 1 calc .
C18 C 0.3096(3) -0.0819(3) 0.3670(3) 0.0358(13) Uani 1 1 d .
C19 C 0.3473(3) -0.0435(3) 0.4185(3) 0.0468(16) Uani 1 1 d .
H19 H 0.3360 -0.0449 0.4545 0.056 Uiso 1 1 calc .
C20 C 0.4015(4) -0.0032(4) 0.4180(4) 0.060(2) Uani 1 1 d .
H20 H 0.4273 0.0228 0.4534 0.072 Uiso 1 1 calc .
C21 C 0.4174(4) -0.0013(4) 0.3658(5) 0.066(2) Uani 1 1 d .
H21 H 0.4554 0.0250 0.3658 0.079 Uiso 1 1 calc .
C22 C 0.3791(4) -0.0369(3) 0.3134(4) 0.0565(19) Uani 1 1 d .
H22 H 0.3896 -0.0341 0.2770 0.068 Uiso 1 1 calc .
C23 C 0.3249(3) -0.0769(3) 0.3143(3) 0.0422(15) Uani 1 1 d .
H23 H 0.2979 -0.1011 0.2782 0.051 Uiso 1 1 calc .
C24 C 0.0281(3) -0.0897(3) 0.3003(3) 0.0323(12) Uani 1 1 d .
C25 C -0.0077(3) -0.0289(3) 0.2796(3) 0.0407(14) Uani 1 1 d .
H25 H 0.0049 0.0002 0.2528 0.049 Uiso 1 1 calc .
C26 C -0.0614(3) -0.0099(3) 0.2974(3) 0.0484(16) Uani 1 1 d .
H26 H -0.0854 0.0316 0.2826 0.058 Uiso 1 1 calc .
C27 C -0.0795(3) -0.0506(4) 0.3357(3) 0.0518(18) Uani 1 1 d .
H27 H -0.1168 -0.0381 0.3472 0.062 Uiso 1 1 calc .
C28 C -0.0437(3) -0.1105(4) 0.3582(3) 0.0477(16) Uani 1 1 d .
H28 H -0.0557 -0.1382 0.3864 0.057 Uiso 1 1 calc .
C29 C 0.0094(3) -0.1304(3) 0.3401(3) 0.0383(14) Uani 1 1 d .
H29 H 0.0329 -0.1721 0.3550 0.046 Uiso 1 1 calc .
C30 C 0.0956(3) -0.0575(3) 0.2169(3) 0.0334(13) Uani 1 1 d .
C31 C 0.1508(3) -0.0165(3) 0.2186(3) 0.0402(14) Uani 1 1 d .
H31 H 0.1916 -0.0172 0.2543 0.048 Uiso 1 1 calc .
C32 C 0.1469(4) 0.0246(4) 0.1696(3) 0.0536(18) Uani 1 1 d .
H32 H 0.1848 0.0524 0.1719 0.064 Uiso 1 1 calc .
C33 C 0.0886(5) 0.0261(4) 0.1169(4) 0.066(2) Uani 1 1 d .
H33 H 0.0866 0.0549 0.0834 0.079 Uiso 1 1 calc .
C34 C 0.0330(4) -0.0145(4) 0.1130(3) 0.062(2) Uani 1 1 d .
H34 H -0.0071 -0.0139 0.0767 0.074 Uiso 1 1 calc .
C35 C 0.0367(3) -0.0562(3) 0.1630(3) 0.0452(16) Uani 1 1 d .
H35 H -0.0013 -0.0841 0.1604 0.054 Uiso 1 1 calc .
C36 C -0.0288(3) 0.1257(3) 0.4275(3) 0.0350(13) Uani 1 1 d .
H36A H -0.0743 0.1214 0.3941 0.042 Uiso 1 1 calc .
H36B H 0.0055 0.1330 0.4081 0.042 Uiso 1 1 calc .
C37 C -0.0264(3) 0.2689(3) 0.4269(3) 0.0388(14) Uani 1 1 d .
H37A H -0.0260 0.3126 0.4486 0.047 Uiso 1 1 calc .
H37B H 0.0162 0.2664 0.4182 0.047 Uiso 1 1 calc .
C38 C -0.0875(3) 0.2681(3) 0.3660(3) 0.0354(13) Uani 1 1 d .
H38A H -0.0823 0.2292 0.3408 0.042 Uiso 1 1 calc .
H38B H -0.1294 0.2601 0.3749 0.042 Uiso 1 1 calc .
C39 C -0.2490(3) 0.5753(3) 0.1636(3) 0.0414(15) Uani 1 1 d .
C40 C -0.1873(4) 0.5106(3) 0.0933(3) 0.0481(16) Uani 1 1 d .
C41 C -0.1079(3) 0.5972(3) 0.1911(3) 0.0444(15) Uani 1 1 d .
C42 C -0.1870(3) 0.4394(3) 0.1969(3) 0.0323(12) Uani 1 1 d .
C43 C -0.2332(3) 0.5176(3) 0.2838(3) 0.0408(14) Uani 1 1 d .
C44 C -0.0945(3) 0.5377(3) 0.3208(3) 0.0473(16) Uani 1 1 d .
C45 C -0.0168(4) 0.4856(4) 0.2491(4) 0.060(2) Uani 1 1 d .
C46 C -0.0840(4) 0.3980(4) 0.1522(4) 0.065(2) Uani 1 1 d .
C47 C 0.0343(3) 0.3604(3) 0.3269(3) 0.0420(15) Uani 1 1 d .
C48 C 0.0839(3) 0.3488(4) 0.3010(4) 0.059(2) Uani 1 1 d .
H48 H 0.0715 0.3283 0.2613 0.071 Uiso 1 1 calc .
C49 C 0.1508(4) 0.3672(5) 0.3335(5) 0.078(3) Uani 1 1 d .
H49 H 0.1843 0.3590 0.3159 0.094 Uiso 1 1 calc .
C50 C 0.1697(4) 0.3968(5) 0.3903(5) 0.077(3) Uani 1 1 d .
H50 H 0.2162 0.4086 0.4122 0.092 Uiso 1 1 calc .
C51 C 0.1219(4) 0.4097(4) 0.4157(4) 0.062(2) Uani 1 1 d .
H51 H 0.1349 0.4307 0.4553 0.074 Uiso 1 1 calc .
C52 C 0.0537(3) 0.3920(3) 0.3835(3) 0.0455(16) Uani 1 1 d .
H52 H 0.0204 0.4019 0.4010 0.055 Uiso 1 1 calc .
C53 C -0.0563(3) 0.2620(3) 0.2442(3) 0.0423(15) Uani 1 1 d .
C54 C -0.0035(4) 0.2138(4) 0.2693(4) 0.060(2) Uani 1 1 d .
H54 H 0.0340 0.2242 0.3062 0.072 Uiso 1 1 calc .
C55 C -0.0062(5) 0.1515(4) 0.2404(4) 0.079(3) Uani 1 1 d .
H55 H 0.0302 0.1196 0.2568 0.094 Uiso 1 1 calc .
C56 C -0.0612(6) 0.1353(4) 0.1880(4) 0.085(3) Uani 1 1 d .
H56 H -0.0627 0.0926 0.1680 0.102 Uiso 1 1 calc .
C57 C -0.1144(5) 0.1814(4) 0.1646(4) 0.075(2) Uani 1 1 d .
H57 H -0.1533 0.1698 0.1293 0.090 Uiso 1 1 calc .
C58 C -0.1109(4) 0.2440(3) 0.1923(3) 0.0519(17) Uani 1 1 d .
H58 H -0.1471 0.2758 0.1752 0.062 Uiso 1 1 calc .
C59 C -0.2371(3) 0.3390(3) 0.3024(3) 0.0337(13) Uani 1 1 d .
C60 C -0.2432(3) 0.2781(3) 0.2703(3) 0.0441(15) Uani 1 1 d .
H60 H -0.2048 0.2597 0.2634 0.053 Uiso 1 1 calc .
C61 C -0.3054(4) 0.2437(4) 0.2480(3) 0.057(2) Uani 1 1 d .
H61 H -0.3094 0.2018 0.2262 0.068 Uiso 1 1 calc .
C62 C -0.3609(4) 0.2708(4) 0.2576(4) 0.067(2) Uani 1 1 d .
H62 H -0.4035 0.2473 0.2423 0.080 Uiso 1 1 calc .
C63 C -0.3557(3) 0.3316(4) 0.2894(4) 0.058(2) Uani 1 1 d .
H63 H -0.3945 0.3497 0.2959 0.070 Uiso 1 1 calc .
C64 C -0.2939(3) 0.3662(3) 0.3118(3) 0.0430(15) Uani 1 1 d .
H64 H -0.2902 0.4082 0.3334 0.052 Uiso 1 1 calc .
C65 C -0.1410(3) 0.3996(3) 0.4110(3) 0.0311(12) Uani 1 1 d .
C66 C -0.1671(3) 0.3554(3) 0.4439(3) 0.0398(14) Uani 1 1 d .
H66 H -0.1992 0.3212 0.4224 0.048 Uiso 1 1 calc .
C67 C -0.1470(4) 0.3605(4) 0.5073(3) 0.0510(17) Uani 1 1 d .
H67 H -0.1649 0.3295 0.5290 0.061 Uiso 1 1 calc .
C68 C -0.1015(4) 0.4098(4) 0.5392(3) 0.0515(17) Uani 1 1 d .
H68 H -0.0875 0.4130 0.5829 0.062 Uiso 1 1 calc .
C69 C -0.0764(4) 0.4542(4) 0.5076(3) 0.0526(17) Uani 1 1 d .
H69 H -0.0451 0.4888 0.5294 0.063 Uiso 1 1 calc .
C70 C -0.0962(3) 0.4494(3) 0.4434(3) 0.0393(14) Uani 1 1 d .
H70 H -0.0784 0.4810 0.4220 0.047 Uiso 1 1 calc .
C71 C -0.0655(3) 0.0220(3) 0.4707(2) 0.0298(12) Uani 1 1 d .
H71 H -0.1111 0.0377 0.4505 0.036 Uiso 1 1 calc .
C72 C -0.0123(3) 0.0612(3) 0.4656(2) 0.0304(12) Uani 1 1 d .
C73 C 0.0549(3) 0.0390(3) 0.4961(2) 0.0295(12) Uani 1 1 d .
C74 C 0.3172(7) 0.1718(9) 0.4647(6) 0.137(5) Uani 1 1 d .
H74A H 0.3420 0.1584 0.5077 0.205 Uiso 1 1 calc .
H74B H 0.3498 0.1868 0.4461 0.205 Uiso 1 1 calc .
H74C H 0.2911 0.1325 0.4416 0.205 Uiso 1 1 calc .
C75 C 0.2672(10) 0.2318(9) 0.4625(7) 0.167(7) Uani 1 1 d .
H75A H 0.2897 0.2763 0.4622 0.200 Uiso 1 1 calc .
H75B H 0.2259 0.2285 0.4244 0.200 Uiso 1 1 calc .
C76 C 0.2474(9) 0.2274(7) 0.5190(5) 0.144(7) Uani 1 1 d .
H76A H 0.2349 0.1792 0.5230 0.173 Uiso 1 1 calc .
H76B H 0.2886 0.2379 0.5557 0.173 Uiso 1 1 calc .
C77 C 0.1977(7) 0.2662(6) 0.5213(6) 0.101(4) Uani 1 1 d .
H77A H 0.1562 0.2509 0.4868 0.122 Uiso 1 1 calc .
H77B H 0.2079 0.3129 0.5104 0.122 Uiso 1 1 calc .
C78 C 0.1764(9) 0.2747(8) 0.5768(8) 0.166(6) Uani 1 1 d .
H78A H 0.1480 0.2347 0.5779 0.199 Uiso 1 1 calc .
H78B H 0.2183 0.2725 0.6145 0.199 Uiso 1 1 calc .
C79 C 0.1377(14) 0.3383(9) 0.5814(7) 0.252(13) Uani 1 1 d .
H79A H 0.1627 0.3790 0.5770 0.378 Uiso 1 1 calc .
H79B H 0.1328 0.3393 0.6218 0.378 Uiso 1 1 calc .
H79C H 0.0923 0.3378 0.5486 0.378 Uiso 1 1 calc .
C80 C -0.3018(5) 0.4634(6) 0.4895(5) 0.103(3) Uani 1 1 d .
H80A H -0.2581 0.4423 0.5162 0.123 Uiso 1 1 calc .
H80B H -0.3213 0.4879 0.5165 0.123 Uiso 1 1 calc .
C81 C 0.5366(17) 0.6981(18) 0.457(3) 0.09(2) Uiso 0.15 1 d PD
H81A H 0.5644 0.7397 0.4731 0.111 Uiso 0.15 1 calc P
H81B H 0.5241 0.6964 0.4121 0.111 Uiso 0.15 1 calc P
C82 C 0.5446(5) 0.6831(9) 0.5229(5) 0.065(6) Uiso 0.35 1 d PD
H82A H 0.5424 0.6624 0.5610 0.078 Uiso 0.35 1 calc P
H82B H 0.5720 0.7256 0.5347 0.078 Uiso 0.35 1 calc P
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
C10 Co1 C11 103.3(3) .
C10 Co1 C9 105.1(3) .
C11 Co1 C9 140.2(3) .
C10 Co1 P1 94.3(2) .
C11 Co1 P1 106.3(2) .
C9 Co1 P1 98.73(18) .
C10 Co1 Co2 153.6(2) .
C11 Co1 Co2 96.8(2) .
C9 Co1 Co2 49.37(17) .
P1 Co1 Co2 96.24(5) .
C10 Co1 Co3 99.8(2) .
C11 Co1 Co3 98.5(2) .
C9 Co1 Co3 49.65(17) .
P1 Co1 Co3 147.77(6) .
Co2 Co1 Co3 59.99(3) .
C8 Co2 C4 100.4(3) .
C8 Co2 C9 100.9(3) .
C4 Co2 C9 142.5(3) .
C8 Co2 P2 99.8(2) .
C4 Co2 P2 96.4(2) .
C9 Co2 P2 109.80(18) .
C8 Co2 Co1 149.6(2) .
C4 Co2 Co1 104.9(2) .
C9 Co2 Co1 48.75(18) .
P2 Co2 Co1 93.83(5) .
C8 Co2 Co3 100.6(2) .
C4 Co2 Co3 96.0(2) .
C9 Co2 Co3 49.84(17) .
P2 Co2 Co3 153.69(5) .
Co1 Co2 Co3 60.52(3) .
C7 Co3 C6 99.3(4) .
C7 Co3 C5 106.7(3) .
C6 Co3 C5 102.1(4) .
C7 Co3 C9 100.3(3) .
C6 Co3 C9 100.6(3) .
C5 Co3 C9 141.1(3) .
C7 Co3 Co2 147.5(2) .
C6 Co3 Co2 96.9(2) .
C5 Co3 Co2 97.1(2) .
C9 Co3 Co2 48.92(16) .
C7 Co3 Co1 93.5(2) .
C6 Co3 Co1 148.1(3) .
C5 Co3 Co1 101.9(2) .
C9 Co3 Co1 48.14(17) .
Co2 Co3 Co1 59.49(3) .
C46 Co4 C45 102.6(4) .
C46 Co4 C42 103.7(3) .
C45 Co4 C42 140.5(3) .
C46 Co4 P3 97.5(2) .
C45 Co4 P3 97.0(2) .
C42 Co4 P3 108.01(17) .
C46 Co4 Co6 152.7(3) .
C45 Co4 Co6 100.1(3) .
C42 Co4 Co6 49.07(18) .
P3 Co4 Co6 94.55(5) .
C46 Co4 Co5 101.6(2) .
C45 Co4 Co5 96.3(2) .
C42 Co4 Co5 49.79(16) .
P3 Co4 Co5 153.65(6) .
Co6 Co4 Co5 60.72(3) .
C40 Co5 C39 100.0(3) .
C40 Co5 C41 103.4(3) .
C39 Co5 C41 102.9(3) .
C40 Co5 C42 97.5(3) .
C39 Co5 C42 104.8(3) .
C41 Co5 C42 141.6(3) .
C40 Co5 Co4 96.9(2) .
C39 Co5 Co4 150.2(2) .
C41 Co5 Co4 96.78(19) .
C42 Co5 Co4 48.38(17) .
C40 Co5 Co6 145.3(2) .
C39 Co5 Co6 94.2(2) .
C41 Co5 Co6 104.0(2) .
C42 Co5 Co6 48.06(17) .
Co4 Co5 Co6 59.04(3) .
C43 Co6 C44 100.6(3) .
C43 Co6 C42 108.8(3) .
C44 Co6 C42 137.9(3) .
C43 Co6 P4 95.64(19) .
C44 Co6 P4 108.4(2) .
C42 Co6 P4 98.15(17) .
C43 Co6 Co4 156.2(2) .
C44 Co6 Co4 94.8(2) .
C42 Co6 Co4 49.17(18) .
P4 Co6 Co4 96.52(5) .
C43 Co6 Co5 99.7(2) .
C44 Co6 Co5 97.0(2) .
C42 Co6 Co5 49.56(16) .
P4 Co6 Co5 147.32(6) .
Co4 Co6 Co5 60.24(3) .
C82 Cl5 C81 51.5(17) .
C82 Cl6 C81 51.5(17) .
C2 S1 C1 100.0(3) .
C37 S2 C36 100.8(3) .
N1 P1 C30 104.6(2) .
N1 P1 C24 103.0(2) .
C30 P1 C24 103.3(3) .
N1 P1 Co1 112.86(15) .
C30 P1 Co1 114.65(19) .
C24 P1 Co1 116.95(19) .
N1 P2 C12 105.7(2) .
N1 P2 C18 104.3(2) .
C12 P2 C18 103.9(3) .
N1 P2 Co2 115.12(16) .
C12 P2 Co2 110.52(18) .
C18 P2 Co2 116.2(2) .
N2 P3 C47 106.5(3) .
N2 P3 C53 103.4(3) .
C47 P3 C53 104.3(3) .
N2 P3 Co4 114.91(16) .
C47 P3 Co4 108.73(19) .
C53 P3 Co4 117.9(2) .
N2 P4 C65 102.4(2) .
N2 P4 C59 104.4(2) .
C65 P4 C59 102.5(3) .
N2 P4 Co6 113.01(16) .
C65 P4 Co6 117.96(19) .
C59 P4 Co6 114.84(17) .
C3 N1 P1 118.4(3) .
C3 N1 P2 123.1(3) .
P1 N1 P2 117.5(2) .
C38 N2 P3 122.6(4) .
C38 N2 P4 119.0(4) .
P3 N2 P4 117.9(2) .
C73 C1 S1 115.6(4) .
C73 C1 H1A 108.4 .
S1 C1 H1A 108.4 .
C73 C1 H1B 108.4 .
S1 C1 H1B 108.4 .
H1A C1 H1B 107.4 .
C3 C2 S1 106.0(4) .
C3 C2 H2A 110.5 .
S1 C2 H2A 110.5 .
C3 C2 H2B 110.5 .
S1 C2 H2B 110.5 .
H2A C2 H2B 108.7 .
N1 C3 C2 114.2(4) .
N1 C3 H3A 108.7 .
C2 C3 H3A 108.7 .
N1 C3 H3B 108.7 .
C2 C3 H3B 108.7 .
H3A C3 H3B 107.6 .
O9 C4 Co2 176.3(6) .
O8 C5 Co3 176.4(7) .
O6 C6 Co3 179.4(8) .
O10 C7 Co3 177.9(7) .
O7 C8 Co2 178.4(7) .
Cl1 C9 Co1 131.7(3) .
Cl1 C9 Co2 134.8(3) .
Co1 C9 Co2 81.9(2) .
Cl1 C9 Co3 125.9(3) .
Co1 C9 Co3 82.2(2) .
Co2 C9 Co3 81.2(2) .
O14 C10 Co1 179.7(7) .
O17 C11 Co1 175.7(6) .
C13 C12 C17 119.1(5) .
C13 C12 P2 120.5(4) .
C17 C12 P2 119.9(5) .
C12 C13 C14 120.9(5) .
C12 C13 H13 119.6 .
C14 C13 H13 119.6 .
C13 C14 C15 118.8(6) .
C13 C14 H14 120.6 .
C15 C14 H14 120.6 .
C16 C15 C14 120.2(6) .
C16 C15 H15 119.9 .
C14 C15 H15 119.9 .
C17 C16 C15 120.4(6) .
C17 C16 H16 119.8 .
C15 C16 H16 119.8 .
C16 C17 C12 120.6(6) .
C16 C17 H17 119.7 .
C12 C17 H17 119.7 .
C23 C18 C19 118.9(6) .
C23 C18 P2 117.0(5) .
C19 C18 P2 124.1(5) .
C18 C19 C20 120.6(7) .
C18 C19 H19 119.7 .
C20 C19 H19 119.7 .
C21 C20 C19 119.3(7) .
C21 C20 H20 120.3 .
C19 C20 H20 120.3 .
C22 C21 C20 121.0(7) .
C22 C21 H21 119.5 .
C20 C21 H21 119.5 .
C21 C22 C23 119.1(7) .
C21 C22 H22 120.4 .
C23 C22 H22 120.4 .
C18 C23 C22 120.9(6) .
C18 C23 H23 119.5 .
C22 C23 H23 119.5 .
C29 C24 C25 118.0(5) .
C29 C24 P1 119.1(4) .
C25 C24 P1 122.8(5) .
C26 C25 C24 121.3(6) .
C26 C25 H25 119.3 .
C24 C25 H25 119.3 .
C27 C26 C25 119.9(6) .
C27 C26 H26 120.1 .
C25 C26 H26 120.1 .
C26 C27 C28 120.1(6) .
C26 C27 H27 119.9 .
C28 C27 H27 119.9 .
C29 C28 C27 120.4(6) .
C29 C28 H28 119.8 .
C27 C28 H28 119.8 .
C24 C29 C28 120.1(6) .
C24 C29 H29 119.9 .
C28 C29 H29 119.9 .
C31 C30 C35 117.9(5) .
C31 C30 P1 122.2(4) .
C35 C30 P1 119.7(5) .
C32 C31 C30 120.9(6) .
C32 C31 H31 119.5 .
C30 C31 H31 119.5 .
C31 C32 C33 120.9(6) .
C31 C32 H32 119.5 .
C33 C32 H32 119.5 .
C32 C33 C34 120.0(6) .
C32 C33 H33 120.0 .
C34 C33 H33 120.0 .
C33 C34 C35 119.3(6) .
C33 C34 H34 120.4 .
C35 C34 H34 120.4 .
C34 C35 C30 121.0(6) .
C34 C35 H35 119.5 .
C30 C35 H35 119.5 .
C72 C36 S2 109.5(4) .
C72 C36 H36A 109.8 .
S2 C36 H36A 109.8 .
C72 C36 H36B 109.8 .
S2 C36 H36B 109.8 .
H36A C36 H36B 108.2 .
C38 C37 S2 112.0(4) .
C38 C37 H37A 109.2 .
S2 C37 H37A 109.2 .
C38 C37 H37B 109.2 .
S2 C37 H37B 109.2 .
H37A C37 H37B 107.9 .
N2 C38 C37 114.6(5) .
N2 C38 H38A 108.6 .
C37 C38 H38A 108.6 .
N2 C38 H38B 108.6 .
C37 C38 H38B 108.6 .
H38A C38 H38B 107.6 .
O2 C39 Co5 178.8(6) .
O1 C40 Co5 177.8(7) .
O3 C41 Co5 177.6(7) .
Cl2 C42 Co6 133.7(3) .
Cl2 C42 Co4 132.3(3) .
Co6 C42 Co4 81.8(2) .
Cl2 C42 Co5 126.0(3) .
Co6 C42 Co5 82.4(2) .
Co4 C42 Co5 81.8(2) .
O4 C43 Co6 177.8(6) .
O5 C44 Co6 175.8(6) .
O12 C45 Co4 176.5(7) .
O11 C46 Co4 178.7(9) .
C52 C47 C48 118.6(6) .
C52 C47 P3 121.9(5) .
C48 C47 P3 118.8(5) .
C49 C48 C47 119.6(8) .
C49 C48 H48 120.2 .
C47 C48 H48 120.2 .
C50 C49 C48 121.3(8) .
C50 C49 H49 119.3 .
C48 C49 H49 119.3 .
C49 C50 C51 119.9(7) .
C49 C50 H50 120.1 .
C51 C50 H50 120.1 .
C50 C51 C52 119.9(8) .
C50 C51 H51 120.1 .
C52 C51 H51 120.1 .
C47 C52 C51 120.7(7) .
C47 C52 H52 119.6 .
C51 C52 H52 119.6 .
C58 C53 C54 118.2(6) .
C58 C53 P3 119.4(5) .
C54 C53 P3 122.4(5) .
C55 C54 C53 120.1(7) .
C55 C54 H54 120.0 .
C53 C54 H54 120.0 .
C56 C55 C54 120.3(8) .
C56 C55 H55 119.9 .
C54 C55 H55 119.9 .
C55 C56 C57 119.8(7) .
C55 C56 H56 120.1 .
C57 C56 H56 120.1 .
C58 C57 C56 119.9(8) .
C58 C57 H57 120.1 .
C56 C57 H57 120.1 .
C57 C58 C53 121.7(7) .
C57 C58 H58 119.1 .
C53 C58 H58 119.1 .
C60 C59 C64 119.7(5) .
C60 C59 P4 122.1(5) .
C64 C59 P4 118.0(5) .
C59 C60 C61 120.3(7) .
C59 C60 H60 119.9 .
C61 C60 H60 119.9 .
C62 C61 C60 119.6(7) .
C62 C61 H61 120.2 .
C60 C61 H61 120.2 .
C61 C62 C63 120.8(6) .
C61 C62 H62 119.6 .
C63 C62 H62 119.6 .
C62 C63 C64 120.0(7) .
C62 C63 H63 120.0 .
C64 C63 H63 120.0 .
C63 C64 C59 119.6(7) .
C63 C64 H64 120.2 .
C59 C64 H64 120.2 .
C70 C65 C66 117.8(5) .
C70 C65 P4 119.2(4) .
C66 C65 P4 122.8(4) .
C67 C66 C65 121.0(6) .
C67 C66 H66 119.5 .
C65 C66 H66 119.5 .
C68 C67 C66 120.6(6) .
C68 C67 H67 119.7 .
C66 C67 H67 119.7 .
C69 C68 C67 119.2(6) .
C69 C68 H68 120.4 .
C67 C68 H68 120.4 .
C68 C69 C70 120.8(6) .
C68 C69 H69 119.6 .
C70 C69 H69 119.6 .
C65 C70 C69 120.6(6) .
C65 C70 H70 119.7 .
C69 C70 H70 119.7 .
C73 C71 C72 123.0(5) 3_556
C73 C71 H71 118.5 3_556
C72 C71 H71 118.5 .
C73 C72 C71 118.7(5) .
C73 C72 C36 122.0(5) .
C71 C72 C36 119.3(5) .
C71 C73 C72 118.2(5) 3_556
C71 C73 C1 119.3(5) 3_556
C72 C73 C1 122.5(5) .
C75 C74 H74A 109.5 .
C75 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C75 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
C76 C75 C74 108.9(12) .
C76 C75 H75A 109.9 .
C74 C75 H75A 109.9 .
C76 C75 H75B 109.9 .
C74 C75 H75B 109.9 .
H75A C75 H75B 108.3 .
C77 C76 C75 118.7(14) .
C77 C76 H76A 107.6 .
C75 C76 H76A 107.6 .
C77 C76 H76B 107.6 .
C75 C76 H76B 107.6 .
H76A C76 H76B 107.1 .
C76 C77 C78 125.9(13) .
C76 C77 H77A 105.8 .
C78 C77 H77A 105.8 .
C76 C77 H77B 105.8 .
C78 C77 H77B 105.8 .
H77A C77 H77B 106.2 .
C79 C78 C77 119.0(15) .
C79 C78 H78A 107.6 .
C77 C78 H78A 107.6 .
C79 C78 H78B 107.6 .
C77 C78 H78B 107.6 .
H78A C78 H78B 107.0 .
C78 C79 H79A 109.5 .
C78 C79 H79B 109.5 .
H79A C79 H79B 109.5 .
C78 C79 H79C 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
Cl4 C80 Cl3 111.7(6) .
Cl4 C80 H80A 109.3 .
Cl3 C80 H80A 109.3 .
Cl4 C80 H80B 109.3 .
Cl3 C80 H80B 109.3 .
H80A C80 H80B 107.9 .
Cl6 C81 Cl5 112.4(4) .
Cl6 C81 H81A 109.1 .
Cl5 C81 H81A 109.1 .
Cl6 C81 H81B 109.1 .
Cl5 C81 H81B 109.1 .
H81A C81 H81B 107.9 .
Cl6 C82 Cl5 112.5(4) .
Cl6 C82 H82A 109.1 .
Cl5 C82 H82A 109.1 .
Cl6 C82 H82B 109.1 .
Cl5 C82 H82B 109.1 .
H82A C82 H82B 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C10 1.769(6) .
Co1 C11 1.818(7) .
Co1 C9 1.867(6) .
Co1 P1 2.1750(17) .
Co1 Co2 2.4583(12) .
Co1 Co3 2.4841(12) .
Co2 C8 1.780(7) .
Co2 C4 1.801(7) .
Co2 C9 1.885(5) .
Co2 P2 2.1942(16) .
Co2 Co3 2.4711(12) .
Co3 C7 1.787(7) .
Co3 C6 1.809(9) .
Co3 C5 1.827(9) .
Co3 C9 1.911(6) .
Co4 C46 1.747(9) .
Co4 C45 1.800(8) .
Co4 C42 1.867(6) .
Co4 P3 2.1829(16) .
Co4 Co6 2.4416(12) .
Co4 Co5 2.4718(11) .
Co5 C40 1.785(8) .
Co5 C39 1.791(7) .
Co5 C41 1.827(7) .
Co5 C42 1.907(5) .
Co5 Co6 2.4836(12) .
Co6 C43 1.782(6) .
Co6 C44 1.794(7) .
Co6 C42 1.864(6) .
Co6 P4 2.1792(15) .
Cl1 C9 1.737(6) .
Cl2 C42 1.752(6) .
Cl3 C80 1.729(11) .
Cl4 C80 1.733(11) .
Cl5 C82 1.7196(11) .
Cl5 C81 1.7200(11) .
Cl6 C82 1.7196(11) .
Cl6 C81 1.7199(11) .
S1 C2 1.814(5) .
S1 C1 1.818(6) .
S2 C37 1.811(6) .
S2 C36 1.816(6) .
P1 N1 1.703(4) .
P1 C30 1.818(6) .
P1 C24 1.831(6) .
P2 N1 1.706(4) .
P2 C12 1.824(6) .
P2 C18 1.827(6) .
P3 N2 1.701(5) .
P3 C47 1.824(6) .
P3 C53 1.831(6) .
P4 N2 1.703(4) .
P4 C65 1.822(6) .
P4 C59 1.830(6) .
O1 C40 1.139(8) .
O2 C39 1.126(7) .
O3 C41 1.129(7) .
O4 C43 1.128(7) .
O5 C44 1.145(7) .
O6 C6 1.124(9) .
O7 C8 1.127(7) .
O8 C5 1.131(9) .
O9 C4 1.134(7) .
O10 C7 1.136(8) .
O11 C46 1.153(9) .
O12 C45 1.150(9) .
O14 C10 1.143(7) .
O17 C11 1.123(7) .
N1 C3 1.497(7) .
N2 C38 1.488(7) .
C1 C73 1.513(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.525(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C12 C13 1.379(8) .
C12 C17 1.398(8) .
C13 C14 1.400(8) .
C13 H13 0.9500 .
C14 C15 1.402(9) .
C14 H14 0.9500 .
C15 C16 1.377(10) .
C15 H15 0.9500 .
C16 C17 1.376(9) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.377(9) .
C18 C19 1.389(8) .
C19 C20 1.389(10) .
C19 H19 0.9500 .
C20 C21 1.373(11) .
C20 H20 0.9500 .
C21 C22 1.378(11) .
C21 H21 0.9500 .
C22 C23 1.389(9) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C29 1.382(8) .
C24 C25 1.395(8) .
C25 C26 1.387(9) .
C25 H25 0.9500 .
C26 C27 1.347(10) .
C26 H26 0.9500 .
C27 C28 1.386(10) .
C27 H27 0.9500 .
C28 C29 1.387(9) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.398(8) .
C30 C35 1.403(8) .
C31 C32 1.371(9) .
C31 H31 0.9500 .
C32 C33 1.379(10) .
C32 H32 0.9500 .
C33 C34 1.387(11) .
C33 H33 0.9500 .
C34 C35 1.399(9) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C72 1.506(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.524(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C47 C52 1.374(9) .
C47 C48 1.400(9) .
C48 C49 1.379(11) .
C48 H48 0.9500 .
C49 C50 1.361(13) .
C49 H49 0.9500 .
C50 C51 1.364(12) .
C50 H50 0.9500 .
C51 C52 1.397(9) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C58 1.371(9) .
C53 C54 1.408(9) .
C54 C55 1.382(11) .
C54 H54 0.9500 .
C55 C56 1.374(13) .
C55 H55 0.9500 .
C56 C57 1.383(12) .
C56 H56 0.9500 .
C57 C58 1.372(10) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.385(9) .
C59 C64 1.396(8) .
C60 C61 1.390(9) .
C60 H60 0.9500 .
C61 C62 1.373(12) .
C61 H61 0.9500 .
C62 C63 1.382(12) .
C62 H62 0.9500 .
C63 C64 1.386(9) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C70 1.373(8) .
C65 C66 1.390(8) .
C66 C67 1.382(9) .
C66 H66 0.9500 .
C67 C68 1.368(9) .
C67 H67 0.9500 .
C68 C69 1.361(9) .
C68 H68 0.9500 .
C69 C70 1.397(9) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C73 1.392(7) 3_556
C71 C72 1.395(8) .
C71 H71 0.9500 .
C72 C73 1.397(7) .
C73 C71 1.392(7) 3_556
C74 C75 1.56(2) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.52(2) .
C75 H75A 0.9899 .
C75 H75B 0.9901 .
C76 C77 1.31(2) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.52(2) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.51(2) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
