#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307971.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_4307971
loop_
_publ_author_name
'Rongmin Yu'
'Kuppuswamy Arumugam'
'Ashok Manepalli'
'Yvon Tran'
'Russell Schmehl'
'Heiko Jacobsen'
'James P. Donahue'
_publ_contact_author_email       donahue@tulane.edu
_publ_contact_author_fax         504-865-5596
_publ_contact_author_phone       504-862-3562
_publ_section_title
;
Reversible, Electrochemically Controlled Binding of Phosphine to Iron and
Cobalt Bis(dithiolene) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5131
_journal_page_last               5133
_journal_paper_doi               10.1021/ic0624569
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C80.5 H93 Cl Co2 N O8 S8'
_chemical_formula_weight         1612.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 108.453(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.860(3)
_cell_length_b                   11.4501(7)
_cell_length_c                   22.8507(16)
_cell_measurement_reflns_used    7531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1615
_cell_measurement_theta_min      2.2605
_cell_volume                     7659.1(11)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         18240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+3.2017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                13344
_reflns_number_total             18240
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0624569-file006_07.cif
_cod_data_source_block
'[Bu4N][Co(S2C2(C6H4-p-OCH3)2)2]2.0.5(CH2Cl2)_[Bu4N]2b.0.5(CH2Cl2)'
_cod_original_cell_volume        7659.1(9)
_cod_original_formula_sum        'C80.50 H93 Cl Co2 N O8 S8'
_cod_database_code               4307971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Co1 Co 0.257319(11) 0.77329(3) 0.198546(15) 0.01341(8) Uani 1 1 d . . .
Co2 Co 0.237010(11) 0.75565(3) 0.310316(15) 0.01293(8) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.38988(12) -0.2500 0.0477(3) Uani 1 2 d S . .
Cl2 Cl 0.48119(8) 0.6393(2) -0.23171(11) 0.0646(6) Uani 0.50 1 d P . .
S1 S 0.22261(2) 0.62810(6) 0.14193(3) 0.01589(14) Uani 1 1 d . . .
S2 S 0.23979(2) 0.88118(6) 0.11670(3) 0.01563(14) Uani 1 1 d . . .
S3 S 0.31624(2) 0.88886(6) 0.23788(3) 0.01611(14) Uani 1 1 d . . .
S4 S 0.28779(2) 0.65014(6) 0.27441(3) 0.01433(13) Uani 1 1 d . . .
S5 S 0.18311(2) 0.62343(6) 0.27229(3) 0.01554(14) Uani 1 1 d . . .
S6 S 0.20294(2) 0.86997(5) 0.23254(3) 0.01347(13) Uani 1 1 d . . .
S7 S 0.27359(2) 0.90858(6) 0.35916(3) 0.01429(13) Uani 1 1 d . . .
S8 S 0.25041(2) 0.66950(6) 0.39792(3) 0.01585(14) Uani 1 1 d . . .
O1 O 0.08163(7) 0.39450(18) -0.11705(9) 0.0294(5) Uani 1 1 d . . .
O2 O 0.10090(6) 1.08187(17) -0.14080(8) 0.0234(4) Uani 1 1 d . . .
O3 O 0.51936(7) 1.04769(19) 0.40928(10) 0.0318(5) Uani 1 1 d . . .
O4 O 0.45738(7) 0.3621(2) 0.46767(10) 0.0352(5) Uani 1 1 d . . .
O5 O -0.00858(7) 0.41367(19) 0.08831(9) 0.0303(5) Uani 1 1 d . . .
O6 O 0.00635(6) 1.10370(18) 0.06029(9) 0.0282(5) Uani 1 1 d . . .
O7 O 0.40747(7) 1.18346(17) 0.60948(8) 0.0265(5) Uani 1 1 d . . .
O8 O 0.39197(7) 0.48794(19) 0.65726(9) 0.0287(5) Uani 1 1 d . . .
N1 N 0.24633(8) 0.7306(2) -0.22547(11) 0.0229(5) Uani 1 1 d . . .
C1 C 0.19435(9) 0.6857(2) 0.06977(11) 0.0159(5) Uani 1 1 d . . .
C2 C 0.20090(9) 0.8024(2) 0.06003(11) 0.0156(5) Uani 1 1 d . . .
C3 C 0.35535(9) 0.8065(2) 0.29330(11) 0.0150(5) Uani 1 1 d . . .
C4 C 0.34382(8) 0.6983(2) 0.30964(11) 0.0141(5) Uani 1 1 d . . .
C5 C 0.14169(8) 0.6960(2) 0.21494(11) 0.0133(5) Uani 1 1 d . . .
C6 C 0.14881(8) 0.8082(2) 0.19905(11) 0.0129(5) Uani 1 1 d . . .
C7 C 0.29910(8) 0.8647(2) 0.43463(11) 0.0137(5) Uani 1 1 d . . .
C8 C 0.29048(8) 0.7536(2) 0.45100(11) 0.0149(5) Uani 1 1 d . . .
C9 C 0.16642(9) 0.6047(2) 0.02193(12) 0.0169(5) Uani 1 1 d . . .
C10 C 0.14240(9) 0.5134(2) 0.03721(12) 0.0193(6) Uani 1 1 d . . .
H10 H 0.1454 0.5004 0.0794 0.023 Uiso 1 1 calc R . .
C11 C 0.11401(10) 0.4400(2) -0.00737(13) 0.0229(6) Uani 1 1 d . . .
H11 H 0.0974 0.3793 0.0043 0.027 Uiso 1 1 calc R . .
C12 C 0.11032(10) 0.4568(3) -0.06882(13) 0.0235(6) Uani 1 1 d . . .
C13 C 0.13618(10) 0.5434(3) -0.08492(12) 0.0237(6) Uani 1 1 d . . .
H13 H 0.1352 0.5519 -0.1267 0.028 Uiso 1 1 calc R . .
C14 C 0.16320(9) 0.6168(2) -0.04044(12) 0.0208(6) Uani 1 1 d . . .
H14 H 0.1800 0.6768 -0.0522 0.025 Uiso 1 1 calc R . .
C15 C 0.05446(11) 0.3058(3) -0.10172(15) 0.0334(7) Uani 1 1 d . . .
H15A H 0.0744 0.2450 -0.0772 0.050 Uiso 1 1 calc R . .
H15B H 0.0340 0.2714 -0.1397 0.050 Uiso 1 1 calc R . .
H15C H 0.0364 0.3402 -0.0778 0.050 Uiso 1 1 calc R . .
C16 C 0.17598(9) 0.8701(2) 0.00403(11) 0.0159(5) Uani 1 1 d . . .
C17 C 0.19867(9) 0.9416(2) -0.02605(11) 0.0186(6) Uani 1 1 d . . .
H17 H 0.2311 0.9420 -0.0127 0.022 Uiso 1 1 calc R . .
C18 C 0.17506(9) 1.0122(2) -0.07495(12) 0.0197(6) Uani 1 1 d . . .
H18 H 0.1912 1.0598 -0.0951 0.024 Uiso 1 1 calc R . .
C19 C 0.12768(9) 1.0129(2) -0.09418(11) 0.0184(6) Uani 1 1 d . . .
C20 C 0.10422(9) 0.9414(2) -0.06534(12) 0.0195(6) Uani 1 1 d . . .
H20 H 0.0718 0.9412 -0.0789 0.023 Uiso 1 1 calc R . .
C21 C 0.12797(9) 0.8708(2) -0.01716(12) 0.0183(6) Uani 1 1 d . . .
H21 H 0.1117 0.8218 0.0021 0.022 Uiso 1 1 calc R . .
C22 C 0.12422(10) 1.1710(3) -0.16313(13) 0.0271(7) Uani 1 1 d . . .
H22A H 0.1434 1.2168 -0.1283 0.041 Uiso 1 1 calc R . .
H22B H 0.1018 1.2224 -0.1914 0.041 Uiso 1 1 calc R . .
H22C H 0.1435 1.1348 -0.1850 0.041 Uiso 1 1 calc R . .
C23 C 0.39974(9) 0.8641(2) 0.32251(12) 0.0163(5) Uani 1 1 d . . .
C24 C 0.42446(9) 0.9122(2) 0.28700(13) 0.0209(6) Uani 1 1 d . . .
H24 H 0.4135 0.9038 0.2434 0.025 Uiso 1 1 calc R . .
C25 C 0.46508(10) 0.9727(3) 0.31446(13) 0.0250(6) Uani 1 1 d . . .
H25 H 0.4820 1.0035 0.2898 0.030 Uiso 1 1 calc R . .
C26 C 0.48063(9) 0.9875(2) 0.37809(13) 0.0236(6) Uani 1 1 d . . .
C27 C 0.45663(9) 0.9390(3) 0.41424(13) 0.0236(6) Uani 1 1 d . . .
H27 H 0.4675 0.9482 0.4578 0.028 Uiso 1 1 calc R . .
C28 C 0.41701(9) 0.8774(2) 0.38674(12) 0.0193(6) Uani 1 1 d . . .
H28 H 0.4011 0.8432 0.4118 0.023 Uiso 1 1 calc R . .
C29 C 0.54457(10) 1.0988(3) 0.37308(17) 0.0379(8) Uani 1 1 d . . .
H29A H 0.5548 1.0373 0.3506 0.057 Uiso 1 1 calc R . .
H29B H 0.5712 1.1400 0.4002 0.057 Uiso 1 1 calc R . .
H29C H 0.5250 1.1541 0.3436 0.057 Uiso 1 1 calc R . .
C30 C 0.37517(9) 0.6153(2) 0.35222(11) 0.0155(5) Uani 1 1 d . . .
C31 C 0.41991(9) 0.5982(3) 0.35228(12) 0.0224(6) Uani 1 1 d . . .
H31 H 0.4313 0.6440 0.3257 0.027 Uiso 1 1 calc R . .
C32 C 0.44831(10) 0.5157(3) 0.39023(13) 0.0260(7) Uani 1 1 d . . .
H32 H 0.4788 0.5065 0.3896 0.031 Uiso 1 1 calc R . .
C33 C 0.43251(9) 0.4472(3) 0.42880(12) 0.0226(6) Uani 1 1 d . . .
C34 C 0.38847(9) 0.4637(2) 0.43027(13) 0.0234(6) Uani 1 1 d . . .
H34 H 0.3775 0.4180 0.4573 0.028 Uiso 1 1 calc R . .
C35 C 0.36031(9) 0.5465(2) 0.39258(12) 0.0194(6) Uani 1 1 d . . .
H35 H 0.3302 0.5567 0.3943 0.023 Uiso 1 1 calc R . .
C36 C 0.50055(11) 0.3316(3) 0.46152(16) 0.0391(8) Uani 1 1 d . . .
H36A H 0.4962 0.3042 0.4194 0.059 Uiso 1 1 calc R . .
H36B H 0.5145 0.2695 0.4909 0.059 Uiso 1 1 calc R . .
H36C H 0.5206 0.4003 0.4700 0.059 Uiso 1 1 calc R . .
C37 C 0.10063(9) 0.6258(2) 0.18358(12) 0.0155(5) Uani 1 1 d . . .
C38 C 0.07989(9) 0.5550(2) 0.21637(12) 0.0196(6) Uani 1 1 d . . .
H38 H 0.0911 0.5554 0.2602 0.024 Uiso 1 1 calc R . .
C39 C 0.04313(9) 0.4838(2) 0.18654(13) 0.0230(6) Uani 1 1 d . . .
H39 H 0.0291 0.4369 0.2098 0.028 Uiso 1 1 calc R . .
C40 C 0.02693(9) 0.4814(3) 0.12264(13) 0.0241(6) Uani 1 1 d . . .
C41 C 0.04698(9) 0.5519(2) 0.08868(12) 0.0218(6) Uani 1 1 d . . .
H41 H 0.0359 0.5503 0.0449 0.026 Uiso 1 1 calc R . .
C42 C 0.08305(9) 0.6242(2) 0.11900(12) 0.0179(6) Uani 1 1 d . . .
H42 H 0.0961 0.6737 0.0957 0.021 Uiso 1 1 calc R . .
C43 C -0.02907(11) 0.3366(3) 0.12127(16) 0.0359(8) Uani 1 1 d . . .
H43A H -0.0060 0.2824 0.1461 0.054 Uiso 1 1 calc R . .
H43B H -0.0537 0.2925 0.0919 0.054 Uiso 1 1 calc R . .
H43C H -0.0416 0.3823 0.1484 0.054 Uiso 1 1 calc R . .
C44 C 0.11235(8) 0.8861(2) 0.16122(11) 0.0144(5) Uani 1 1 d . . .
C45 C 0.11965(9) 0.9641(2) 0.11828(11) 0.0162(5) Uani 1 1 d . . .
H45 H 0.1488 0.9664 0.1124 0.019 Uiso 1 1 calc R . .
C46 C 0.08554(9) 1.0383(2) 0.08412(12) 0.0195(6) Uani 1 1 d . . .
H46 H 0.0912 1.0901 0.0549 0.023 Uiso 1 1 calc R . .
C47 C 0.04321(9) 1.0367(2) 0.09268(12) 0.0211(6) Uani 1 1 d . . .
C48 C 0.03527(9) 0.9616(3) 0.13634(12) 0.0218(6) Uani 1 1 d . . .
H48 H 0.0064 0.9614 0.1430 0.026 Uiso 1 1 calc R . .
C49 C 0.06940(9) 0.8877(2) 0.16978(12) 0.0192(6) Uani 1 1 d . . .
H49 H 0.0637 0.8368 0.1993 0.023 Uiso 1 1 calc R . .
C50 C 0.01270(11) 1.1802(3) 0.01440(14) 0.0329(7) Uani 1 1 d . . .
H50A H 0.0356 1.2393 0.0341 0.049 Uiso 1 1 calc R . .
H50B H -0.0163 1.2187 -0.0074 0.049 Uiso 1 1 calc R . .
H50C H 0.0231 1.1352 -0.0151 0.049 Uiso 1 1 calc R . .
C51 C 0.32711(8) 0.9516(2) 0.47878(11) 0.0144(5) Uani 1 1 d . . .
C52 C 0.35650(9) 1.0282(2) 0.46234(12) 0.0165(5) Uani 1 1 d . . .
H52 H 0.3577 1.0267 0.4213 0.020 Uiso 1 1 calc R . .
C53 C 0.38410(9) 1.1067(2) 0.50434(12) 0.0183(6) Uani 1 1 d . . .
H53 H 0.4045 1.1564 0.4924 0.022 Uiso 1 1 calc R . .
C54 C 0.38157(9) 1.1116(2) 0.56376(12) 0.0198(6) Uani 1 1 d . . .
C55 C 0.35118(9) 1.0396(2) 0.58092(12) 0.0189(6) Uani 1 1 d . . .
H55 H 0.3488 1.0449 0.6213 0.023 Uiso 1 1 calc R . .
C56 C 0.32450(9) 0.9602(2) 0.53895(12) 0.0180(6) Uani 1 1 d . . .
H56 H 0.3041 0.9108 0.5511 0.022 Uiso 1 1 calc R . .
C57 C 0.43759(11) 1.2626(3) 0.59299(14) 0.0305(7) Uani 1 1 d . . .
H57A H 0.4592 1.2183 0.5781 0.046 Uiso 1 1 calc R . .
H57B H 0.4545 1.3085 0.6292 0.046 Uiso 1 1 calc R . .
H57C H 0.4197 1.3151 0.5604 0.046 Uiso 1 1 calc R . .
C58 C 0.31577(9) 0.6927(2) 0.50940(11) 0.0162(5) Uani 1 1 d . . .
C59 C 0.29360(9) 0.6272(2) 0.54242(12) 0.0194(6) Uani 1 1 d . . .
H59 H 0.2612 0.6285 0.5301 0.023 Uiso 1 1 calc R . .
C60 C 0.31742(9) 0.5598(2) 0.59297(12) 0.0202(6) Uani 1 1 d . . .
H60 H 0.3015 0.5169 0.6153 0.024 Uiso 1 1 calc R . .
C61 C 0.36490(9) 0.5560(2) 0.61050(12) 0.0195(6) Uani 1 1 d . . .
C62 C 0.38766(9) 0.6228(3) 0.57888(12) 0.0224(6) Uani 1 1 d . . .
H62 H 0.4201 0.6220 0.5915 0.027 Uiso 1 1 calc R . .
C63 C 0.36369(9) 0.6902(2) 0.52934(12) 0.0184(6) Uani 1 1 d . . .
H63 H 0.3798 0.7357 0.5083 0.022 Uiso 1 1 calc R . .
C64 C 0.36941(11) 0.4068(3) 0.68533(14) 0.0332(8) Uani 1 1 d . . .
H64A H 0.3523 0.4496 0.7080 0.050 Uiso 1 1 calc R . .
H64B H 0.3921 0.3565 0.7139 0.050 Uiso 1 1 calc R . .
H64C H 0.3483 0.3587 0.6533 0.050 Uiso 1 1 calc R . .
C65 C 0.20875(10) 0.8176(2) -0.22639(13) 0.0242(6) Uani 1 1 d . . .
H65A H 0.2213 0.8751 -0.1930 0.029 Uiso 1 1 calc R . .
H65B H 0.2004 0.8606 -0.2660 0.029 Uiso 1 1 calc R . .
C66 C 0.16552(10) 0.7662(3) -0.21887(15) 0.0289(7) Uani 1 1 d . . .
H66A H 0.1716 0.7389 -0.1759 0.035 Uiso 1 1 calc R . .
H66B H 0.1556 0.6982 -0.2467 0.035 Uiso 1 1 calc R . .
C67 C 0.12793(11) 0.8576(3) -0.23407(14) 0.0290(7) Uani 1 1 d . . .
H67A H 0.1393 0.9282 -0.2089 0.035 Uiso 1 1 calc R . .
H67B H 0.1204 0.8797 -0.2780 0.035 Uiso 1 1 calc R . .
C68 C 0.08503(11) 0.8151(3) -0.22212(16) 0.0372(8) Uani 1 1 d . . .
H68A H 0.0727 0.7477 -0.2486 0.056 Uiso 1 1 calc R . .
H68B H 0.0623 0.8778 -0.2313 0.056 Uiso 1 1 calc R . .
H68C H 0.0924 0.7921 -0.1787 0.056 Uiso 1 1 calc R . .
C69 C 0.23152(10) 0.6499(2) -0.28191(13) 0.0251(6) Uani 1 1 d . . .
H69A H 0.2525 0.5821 -0.2734 0.030 Uiso 1 1 calc R . .
H69B H 0.2007 0.6197 -0.2856 0.030 Uiso 1 1 calc R . .
C70 C 0.22991(11) 0.7000(3) -0.34429(14) 0.0332(7) Uani 1 1 d . . .
H70A H 0.2595 0.7395 -0.3388 0.040 Uiso 1 1 calc R . .
H70B H 0.2282 0.6333 -0.3725 0.040 Uiso 1 1 calc R . .
C71 C 0.19285(14) 0.7839(3) -0.37666(16) 0.0497(10) Uani 1 1 d . . .
H71A H 0.1982 0.8593 -0.3544 0.060 Uiso 1 1 calc R . .
H71B H 0.1631 0.7529 -0.3759 0.060 Uiso 1 1 calc R . .
C72 C 0.19096(12) 0.8042(3) -0.44317(14) 0.0354(8) Uani 1 1 d . . .
H72A H 0.2204 0.8346 -0.4441 0.053 Uiso 1 1 calc R . .
H72B H 0.1668 0.8607 -0.4624 0.053 Uiso 1 1 calc R . .
H72C H 0.1844 0.7302 -0.4659 0.053 Uiso 1 1 calc R . .
C73 C 0.28842(10) 0.7998(3) -0.22396(14) 0.0276(7) Uani 1 1 d . . .
H73A H 0.2960 0.8534 -0.1881 0.033 Uiso 1 1 calc R . .
H73B H 0.2812 0.8483 -0.2617 0.033 Uiso 1 1 calc R . .
C74 C 0.33019(11) 0.7266(3) -0.21978(18) 0.0384(8) Uani 1 1 d . B .
H74A H 0.3225 0.6696 -0.2541 0.046 Uiso 1 1 calc R . .
H74B H 0.3391 0.6823 -0.1806 0.046 Uiso 1 1 calc R . .
C75 C 0.37032(12) 0.8008(3) -0.22267(19) 0.0451(9) Uani 1 1 d . . .
H75A H 0.3595 0.8535 -0.2587 0.054 Uiso 1 1 calc R A 1
H75B H 0.3801 0.8505 -0.1853 0.054 Uiso 1 1 calc R A 1
C76A C 0.4090(2) 0.7396(6) -0.2270(3) 0.0412(12) Uiso 0.532(5) 1 d P B 1
H76A H 0.4006 0.6948 -0.2656 0.062 Uiso 0.532(5) 1 calc PR B 1
H76B H 0.4200 0.6862 -0.1919 0.062 Uiso 0.532(5) 1 calc PR B 1
H76C H 0.4332 0.7954 -0.2266 0.062 Uiso 0.532(5) 1 calc PR B 1
C76B C 0.3668(3) 0.8202(7) -0.2884(3) 0.0412(12) Uiso 0.468(5) 1 d P B 2
H76D H 0.3949 0.8573 -0.2906 0.062 Uiso 0.468(5) 1 calc PR B 2
H76E H 0.3407 0.8711 -0.3078 0.062 Uiso 0.468(5) 1 calc PR B 2
H76F H 0.3626 0.7451 -0.3100 0.062 Uiso 0.468(5) 1 calc PR B 2
C77 C 0.25614(10) 0.6523(2) -0.16862(13) 0.0247(6) Uani 1 1 d . . .
H77A H 0.2279 0.6093 -0.1707 0.030 Uiso 1 1 calc R . .
H77B H 0.2794 0.5940 -0.1701 0.030 Uiso 1 1 calc R . .
C78 C 0.27282(11) 0.7158(3) -0.10715(14) 0.0309(7) Uani 1 1 d . . .
H78A H 0.3034 0.7495 -0.1018 0.037 Uiso 1 1 calc R . .
H78B H 0.2517 0.7809 -0.1070 0.037 Uiso 1 1 calc R . .
C79 C 0.27557(10) 0.6343(3) -0.05398(13) 0.0263(6) Uani 1 1 d . . .
H79A H 0.2452 0.5984 -0.0603 0.032 Uiso 1 1 calc R . .
H79B H 0.2975 0.5708 -0.0534 0.032 Uiso 1 1 calc R . .
C80 C 0.29051(11) 0.6965(3) 0.00756(14) 0.0313(7) Uani 1 1 d . . .
H80A H 0.3236 0.7085 0.0208 0.047 Uiso 1 1 calc R . .
H80B H 0.2825 0.6490 0.0383 0.047 Uiso 1 1 calc R . .
H80C H 0.2751 0.7723 0.0035 0.047 Uiso 1 1 calc R . .
C81 C 0.5022(3) 0.5363(7) -0.2705(3) 0.049(2) Uani 0.50 1 d P . .
H81A H 0.4730 0.5276 -0.3044 0.058 Uiso 0.50 1 calc PR . .
H81B H 0.5240 0.4754 -0.2741 0.058 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 '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'
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
S2 Co1 S1 88.91(3) . . ?
S2 Co1 S3 87.58(3) . . ?
S1 Co1 S3 153.33(3) . . ?
S2 Co1 S4 167.06(3) . . ?
S1 Co1 S4 89.20(3) . . ?
S3 Co1 S4 88.38(3) . . ?
S2 Co1 S6 90.43(3) . . ?
S1 Co1 S6 106.86(3) . . ?
S3 Co1 S6 99.60(3) . . ?
S4 Co1 S6 102.37(3) . . ?
S2 Co1 Co2 139.19(2) . . ?
S1 Co1 Co2 105.99(2) . . ?
S3 Co1 Co2 93.72(2) . . ?
S4 Co1 Co2 53.38(2) . . ?
S6 Co1 Co2 49.103(18) . . ?
S8 Co2 S7 88.63(3) . . ?
S8 Co2 S6 158.58(3) . . ?
S7 Co2 S6 88.46(3) . . ?
S8 Co2 S5 87.19(3) . . ?
S7 Co2 S5 161.77(3) . . ?
S6 Co2 S5 88.98(3) . . ?
S8 Co2 S4 97.91(3) . . ?
S7 Co2 S4 107.42(3) . . ?
S6 Co2 S4 103.20(3) . . ?
S5 Co2 S4 90.73(3) . . ?
S8 Co2 Co1 147.39(2) . . ?
S7 Co2 Co1 100.24(2) . . ?
S6 Co2 Co1 53.84(2) . . ?
S5 Co2 Co1 92.77(2) . . ?
S4 Co2 Co1 49.481(18) . . ?
C81 Cl1 C81 32.8(4) . 2_654 ?
C81 Cl2 Cl2 71.3(3) 2_654 2_654 ?
C81 Cl2 C81 34.7(5) 2_654 . ?
Cl2 Cl2 C81 44.9(3) 2_654 . ?
C1 S1 Co1 106.28(9) . . ?
C2 S2 Co1 106.03(9) . . ?
C3 S3 Co1 105.48(9) . . ?
C4 S4 Co1 105.91(9) . . ?
C4 S4 Co2 110.63(9) . . ?
Co1 S4 Co2 77.13(2) . . ?
C5 S5 Co2 104.63(9) . . ?
C6 S6 Co2 105.05(9) . . ?
C6 S6 Co1 110.43(9) . . ?
Co2 S6 Co1 77.06(2) . . ?
C7 S7 Co2 105.94(9) . . ?
C8 S8 Co2 106.39(9) . . ?
C12 O1 C15 116.8(2) . . ?
C19 O2 C22 116.1(2) . . ?
C26 O3 C29 116.8(2) . . ?
C33 O4 C36 117.2(2) . . ?
C40 O5 C43 117.1(2) . . ?
C47 O6 C50 117.1(2) . . ?
C54 O7 C57 116.8(2) . . ?
C61 O8 C64 117.1(2) . . ?
C73 N1 C65 107.6(2) . . ?
C73 N1 C77 110.5(2) . . ?
C65 N1 C77 109.9(2) . . ?
C73 N1 C69 111.1(2) . . ?
C65 N1 C69 111.1(2) . . ?
C77 N1 C69 106.7(2) . . ?
C2 C1 C9 124.5(2) . . ?
C2 C1 S1 117.82(19) . . ?
C9 C1 S1 117.58(19) . . ?
C1 C2 C16 125.6(2) . . ?
C1 C2 S2 119.35(19) . . ?
C16 C2 S2 115.06(19) . . ?
C4 C3 C23 124.3(2) . . ?
C4 C3 S3 120.73(19) . . ?
C23 C3 S3 114.90(19) . . ?
C3 C4 C30 125.9(2) . . ?
C3 C4 S4 117.56(19) . . ?
C30 C4 S4 116.46(19) . . ?
C6 C5 C37 124.4(2) . . ?
C6 C5 S5 120.63(19) . . ?
C37 C5 S5 114.87(18) . . ?
C5 C6 C44 124.3(2) . . ?
C5 C6 S6 118.26(19) . . ?
C44 C6 S6 117.06(18) . . ?
C8 C7 C51 123.8(2) . . ?
C8 C7 S7 118.31(19) . . ?
C51 C7 S7 117.81(18) . . ?
C7 C8 C58 125.8(2) . . ?
C7 C8 S8 118.82(19) . . ?
C58 C8 S8 115.11(19) . . ?
C10 C9 C14 117.2(2) . . ?
C10 C9 C1 121.2(2) . . ?
C14 C9 C1 121.6(2) . . ?
C9 C10 C11 122.1(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
O1 C12 C11 124.5(3) . . ?
O1 C12 C13 115.8(2) . . ?
C11 C12 C13 119.7(2) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.8(2) . . ?
C17 C16 C2 121.9(2) . . ?
C21 C16 C2 120.1(2) . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
O2 C19 C18 124.4(2) . . ?
O2 C19 C20 115.5(2) . . ?
C18 C19 C20 120.1(2) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.1(2) . . ?
C24 C23 C3 121.0(2) . . ?
C28 C23 C3 120.9(2) . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
O3 C26 C27 115.7(3) . . ?
O3 C26 C25 124.2(3) . . ?
C27 C26 C25 120.1(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 116.9(2) . . ?
C31 C30 C4 122.2(2) . . ?
C35 C30 C4 120.9(2) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O4 C33 C32 125.2(3) . . ?
O4 C33 C34 115.6(3) . . ?
C32 C33 C34 119.1(3) . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.0(2) . . ?
C38 C37 C5 121.7(2) . . ?
C42 C37 C5 120.2(2) . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
O5 C40 C39 124.8(3) . . ?
O5 C40 C41 115.2(3) . . ?
C39 C40 C41 120.0(3) . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 121.1(2) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 117.4(2) . . ?
C45 C44 C6 122.3(2) . . ?
C49 C44 C6 120.3(2) . . ?
C46 C45 C44 121.7(2) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O6 C47 C46 125.0(2) . . ?
O6 C47 C48 115.2(2) . . ?
C46 C47 C48 119.8(2) . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C44 121.5(2) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 117.6(2) . . ?
C52 C51 C7 121.8(2) . . ?
C56 C51 C7 120.7(2) . . ?
C53 C52 C51 121.9(2) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
O7 C54 C53 124.8(3) . . ?
O7 C54 C55 115.0(2) . . ?
C53 C54 C55 120.2(2) . . ?
C56 C55 C54 119.8(2) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C51 121.1(3) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
O7 C57 H57A 109.5 . . ?
O7 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O7 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 117.6(2) . . ?
C59 C58 C8 122.1(2) . . ?
C63 C58 C8 120.0(2) . . ?
C58 C59 C60 122.0(2) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C61 119.2(2) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
O8 C61 C62 115.8(2) . . ?
O8 C61 C60 124.6(2) . . ?
C62 C61 C60 119.5(2) . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C58 121.0(2) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N1 116.0(2) . . ?
C66 C65 H65A 108.3 . . ?
N1 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
N1 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C65 C66 C67 110.0(2) . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C67 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C66 112.7(3) . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C66 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N1 118.2(2) . . ?
C70 C69 H69A 107.8 . . ?
N1 C69 H69A 107.8 . . ?
C70 C69 H69B 107.8 . . ?
N1 C69 H69B 107.8 . . ?
H69A C69 H69B 107.1 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70A 107.4 . . ?
C69 C70 H70A 107.4 . . ?
C71 C70 H70B 107.4 . . ?
C69 C70 H70B 107.4 . . ?
H70A C70 H70B 106.9 . . ?
C70 C71 C72 111.9(3) . . ?
C70 C71 H71A 109.2 . . ?
C72 C71 H71A 109.2 . . ?
C70 C71 H71B 109.2 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N1 C73 C74 114.8(2) . . ?
N1 C73 H73A 108.6 . . ?
C74 C73 H73A 108.6 . . ?
N1 C73 H73B 108.6 . . ?
C74 C73 H73B 108.6 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 C75 112.1(3) . . ?
C73 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
C75 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C76A C75 C76B 78.3(4) . . ?
C76A C75 C74 116.3(4) . . ?
C76B C75 C74 109.1(4) . . ?
C76A C75 H75A 108.2 . . ?
C76B C75 H75A 34.0 . . ?
C74 C75 H75A 108.2 . . ?
C76A C75 H75B 108.2 . . ?
C76B C75 H75B 133.6 . . ?
C74 C75 H75B 108.2 . . ?
H75A C75 H75B 107.4 . . ?
C75 C76A H76A 109.5 . . ?
C75 C76A H76B 109.5 . . ?
C75 C76A H76C 109.5 . . ?
C75 C76B H76D 109.5 . . ?
C75 C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75 C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C78 C77 N1 115.0(2) . . ?
C78 C77 H77A 108.5 . . ?
N1 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
N1 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C79 C78 C77 111.3(2) . . ?
C79 C78 H78A 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C79 C78 H78B 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C80 C79 C78 112.3(2) . . ?
C80 C79 H79A 109.2 . . ?
C78 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
C78 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C81 Cl2 97.8(5) 2_654 2_654 ?
C81 C81 Cl2 47.5(4) 2_654 . ?
Cl2 C81 Cl2 63.9(4) 2_654 . ?
C81 C81 Cl1 73.6(2) 2_654 . ?
Cl2 C81 Cl1 157.2(7) 2_654 . ?
Cl2 C81 Cl1 117.8(4) . . ?
C81 C81 H81A 112.2 2_654 . ?
Cl2 C81 H81A 112.2 2_654 . ?
Cl2 C81 H81A 94.2 . . ?
Cl1 C81 H81A 90.6 . . ?
C81 C81 H81B 112.2 2_654 . ?
Cl2 C81 H81B 112.2 2_654 . ?
Cl2 C81 H81B 154.4 . . ?
Cl1 C81 H81B 55.3 . . ?
H81A C81 H81B 109.8 . . ?
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
Co1 S2 2.1623(7) . ?
Co1 S1 2.1698(7) . ?
Co1 S3 2.1977(7) . ?
Co1 S4 2.2014(7) . ?
Co1 S6 2.3388(7) . ?
Co1 Co2 2.8231(5) . ?
Co2 S8 2.1511(7) . ?
Co2 S7 2.1884(7) . ?
Co2 S6 2.1896(7) . ?
Co2 S5 2.2133(7) . ?
Co2 S4 2.3243(7) . ?
Cl1 C81 1.747(8) . ?
Cl1 C81 1.748(8) 2_654 ?
Cl2 C81 1.281(8) 2_654 ?
Cl2 Cl2 1.631(4) 2_654 ?
Cl2 C81 1.721(7) . ?
S1 C1 1.733(3) . ?
S2 C2 1.717(3) . ?
S3 C3 1.727(3) . ?
S4 C4 1.749(3) . ?
S5 C5 1.727(3) . ?
S6 C6 1.751(2) . ?
S7 C7 1.728(2) . ?
S8 C8 1.726(3) . ?
O1 C12 1.375(3) . ?
O1 C15 1.429(4) . ?
O2 C19 1.373(3) . ?
O2 C22 1.433(3) . ?
O3 C26 1.368(3) . ?
O3 C29 1.428(4) . ?
O4 C33 1.377(3) . ?
O4 C36 1.427(4) . ?
O5 C40 1.369(3) . ?
O5 C43 1.431(4) . ?
O6 C47 1.378(3) . ?
O6 C50 1.427(3) . ?
O7 C54 1.371(3) . ?
O7 C57 1.431(3) . ?
O8 C61 1.372(3) . ?
O8 C64 1.429(3) . ?
N1 C73 1.512(4) . ?
N1 C65 1.523(3) . ?
N1 C77 1.528(4) . ?
N1 C69 1.534(3) . ?
C1 C2 1.380(4) . ?
C1 C9 1.484(3) . ?
C2 C16 1.485(3) . ?
C3 C4 1.373(4) . ?
C3 C23 1.476(3) . ?
C4 C30 1.480(3) . ?
C5 C6 1.371(4) . ?
C5 C37 1.480(3) . ?
C6 C44 1.481(3) . ?
C7 C8 1.376(4) . ?
C7 C51 1.485(3) . ?
C8 C58 1.489(3) . ?
C9 C10 1.389(4) . ?
C9 C14 1.404(4) . ?
C10 C11 1.395(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(4) . ?
C16 C21 1.406(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C20 C21 1.375(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.394(4) . ?
C30 C35 1.396(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.389(4) . ?
C37 C42 1.402(3) . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(4) . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.397(4) . ?
C44 C49 1.400(4) . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(4) . ?
C48 C49 1.378(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.396(4) . ?
C51 C56 1.406(3) . ?
C52 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(4) . ?
C55 C56 1.387(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.388(4) . ?
C58 C63 1.403(4) . ?
C59 C60 1.390(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(4) . ?
C62 C63 1.376(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.517(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.519(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.514(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.523(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.497(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.520(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.515(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.521(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76A 1.416(7) . ?
C75 C76B 1.488(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 C78 1.520(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.514(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.512(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C81 0.988(13) 2_654 ?
C81 Cl2 1.281(8) 2_654 ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
