#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:13:23 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/40/7224069.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_7224069
loop_
_publ_author_name
'Hang, Xinxin'
'Wang, Shentang'
'Zhu, Xiaofei'
'Han, Haitao'
'Liao, Wuping'
_publ_section_title
;
 pH-dependent formation of different coordination cages based on Co4-TC4A
 secondary building units and bridging ligands
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4938
_journal_paper_doi               10.1039/C6CE00028B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C216 H212 Cl4 Co16 F4 N4 O44 S16'
_chemical_formula_weight         5241.43
_chemical_name_common
'{Co16 Cl4 (HCO2)4 (H2O)4 [C40H44S4O4]4 [C13FH6NO4]4}'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.5760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.6717(11)
_cell_length_b                   26.3547(7)
_cell_length_c                   33.6116(9)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      42.71
_cell_measurement_theta_min      2.86
_cell_volume                     34644.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            170876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        42.720
_diffrn_reflns_theta_max         42.720
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    7.418
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_description       diamond
_exptl_crystal_F_000             10672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         12358
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0428P)²+547.6978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10743
_reflns_number_total             12358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00028b2.cif
_cod_data_source_block           119
_cod_depositor_comments
'Adding full bibliography for 7224069--7224072.cif.'
_cod_database_code               7224069
_shelx_shelxl_version_number     2014/8
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.319
_shelx_estimated_absorpt_t_max   0.402
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35013(3) 0.31751(6) 0.59050(5) 0.0321(4) Uani 1 1 d . . . . .
Co2 Co 0.41105(3) 0.34998(6) 0.56140(5) 0.0319(4) Uani 1 1 d . . . . .
Co3 Co 0.41240(3) 0.46441(6) 0.60161(5) 0.0328(4) Uani 1 1 d . . . . .
Co4 Co 0.34783(3) 0.42914(6) 0.63044(4) 0.0319(4) Uani 1 1 d . . . . .
Co5 Co 0.57187(4) 0.06798(6) 0.67242(5) 0.0395(5) Uani 1 1 d . . . . .
Co6 Co 0.64608(4) 0.10714(6) 0.75131(5) 0.0370(5) Uani 1 1 d . . . . .
Co7 Co 0.63841(3) 0.21692(6) 0.70267(5) 0.0362(5) Uani 1 1 d . . . . .
Co8 Co 0.56748(3) 0.17980(6) 0.62704(5) 0.0348(4) Uani 1 1 d . . . . .
Cl1 Cl 0.40270(5) 0.37833(9) 0.63502(7) 0.0345(6) Uani 1 1 d . . . . .
Cl2 Cl 0.58928(5) 0.15836(9) 0.71137(7) 0.0383(7) Uani 1 1 d . . . . .
S1 S 0.29566(6) 0.28764(9) 0.53073(8) 0.0336(7) Uani 1 1 d . . . . .
S2 S 0.39782(6) 0.34568(10) 0.48135(8) 0.0390(7) Uani 1 1 d . . . . .
S3 S 0.39743(6) 0.53582(10) 0.54757(8) 0.0411(7) Uani 1 1 d . . . . .
S4 S 0.29329(6) 0.47744(9) 0.59530(7) 0.0328(7) Uani 1 1 d . . . . .
S5 S 0.57748(6) -0.00713(10) 0.62989(9) 0.0499(8) Uani 1 1 d . . . . .
S6 S 0.69734(6) 0.05619(10) 0.76030(8) 0.0379(7) Uani 1 1 d . U . . .
S7 S 0.68636(6) 0.23865(10) 0.67776(8) 0.0456(8) Uani 1 1 d . . . . .
S8 S 0.56459(6) 0.17784(11) 0.55070(8) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.2898(2) 0.3845(3) 0.5572(3) 0.024(2) Uani 1 1 d . U . . .
C2 C 0.2713(2) 0.4277(3) 0.5589(3) 0.026(2) Uani 1 1 d . U . . .
C3 C 0.2367(2) 0.4305(3) 0.5341(3) 0.031(3) Uani 1 1 d . U . . .
H3 H 0.2243 0.4597 0.5358 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2196(2) 0.3903(4) 0.5063(3) 0.035(3) Uani 1 1 d . U . . .
C5 C 0.2385(2) 0.3483(4) 0.5061(3) 0.035(3) Uani 1 1 d . U . . .
H5 H 0.2272 0.3206 0.4879 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2732(2) 0.3444(3) 0.5312(3) 0.023(2) Uani 1 1 d . U . . .
C7 C 0.1814(3) 0.3929(4) 0.4748(3) 0.048(3) Uani 1 1 d . U . . .
C8 C 0.1624(2) 0.3490(5) 0.4831(4) 0.075(4) Uani 1 1 d . . . . .
H8A H 0.1381 0.3517 0.4642 0.112 Uiso 1 1 calc R U . . .
H8B H 0.1652 0.3496 0.5135 0.112 Uiso 1 1 calc R U . . .
H8C H 0.1715 0.3171 0.4772 0.112 Uiso 1 1 calc R U . . .
C9 C 0.1783(3) 0.3906(6) 0.4290(3) 0.087(5) Uani 1 1 d . . . . .
H9A H 0.1919 0.3621 0.4258 0.131 Uiso 1 1 calc R U . . .
H9B H 0.1867 0.4223 0.4217 0.131 Uiso 1 1 calc R U . . .
H9C H 0.1543 0.3857 0.4095 0.131 Uiso 1 1 calc R U . . .
C10 C 0.1644(3) 0.4410(4) 0.4823(4) 0.080(3) Uani 1 1 d . U . . .
H10A H 0.1398 0.4398 0.4643 0.120 Uiso 1 1 calc R U . . .
H10B H 0.1744 0.4709 0.4746 0.120 Uiso 1 1 calc R U . . .
H10C H 0.1680 0.4430 0.5130 0.120 Uiso 1 1 calc R U . . .
C11 C 0.3433(2) 0.3186(3) 0.4994(3) 0.028(2) Uani 1 1 d . U . . .
C12 C 0.3101(2) 0.2983(3) 0.4881(3) 0.026(2) Uani 1 1 d . U . . .
C13 C 0.2903(2) 0.2853(4) 0.4457(3) 0.038(3) Uani 1 1 d . . . . .
H13 H 0.2684 0.2707 0.4392 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3009(3) 0.2925(4) 0.4120(3) 0.035(3) Uani 1 1 d . . . . .
C15 C 0.3341(3) 0.3120(3) 0.4247(3) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.3426 0.3164 0.4028 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3553(2) 0.3253(3) 0.4671(3) 0.026(2) Uani 1 1 d . U . . .
C17 C 0.2792(3) 0.2804(4) 0.3660(3) 0.044(3) Uani 1 1 d . . . . .
C18 C 0.2523(3) 0.2395(4) 0.3616(3) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.2636 0.2096 0.3787 0.084 Uiso 1 1 calc R U . . .
H18B H 0.2405 0.2299 0.3310 0.084 Uiso 1 1 calc R U . . .
H18C H 0.2357 0.2529 0.3722 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2590(3) 0.3282(5) 0.3430(3) 0.091(5) Uani 1 1 d . . . . .
H19A H 0.2427 0.3374 0.3558 0.136 Uiso 1 1 calc R U . . .
H19B H 0.2464 0.3210 0.3120 0.136 Uiso 1 1 calc R U . . .
H19C H 0.2749 0.3563 0.3466 0.136 Uiso 1 1 calc R U . . .
C20 C 0.3001(3) 0.2602(5) 0.3417(4) 0.084(4) Uani 1 1 d . . . . .
H20A H 0.3144 0.2875 0.3381 0.126 Uiso 1 1 calc R U . . .
H20B H 0.2846 0.2478 0.3131 0.126 Uiso 1 1 calc R U . . .
H20C H 0.3148 0.2324 0.3583 0.126 Uiso 1 1 calc R U . . .
C21 C 0.3956(2) 0.4435(5) 0.5098(4) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.3948(2) 0.4127(4) 0.4745(4) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.3933(2) 0.4365(5) 0.4356(4) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.3929 0.4161 0.4121 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3925(3) 0.4882(5) 0.4317(4) 0.048(3) Uani 1 1 d . U . . .
C25 C 0.3936(2) 0.5166(4) 0.4651(3) 0.039(3) Uani 1 1 d . U . . .
H25 H 0.3934 0.5525 0.4622 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3950(2) 0.4968(5) 0.5031(3) 0.036(3) Uani 1 1 d . . . . .
C27 C 0.3916(3) 0.5112(6) 0.3891(4) 0.076(4) Uani 1 1 d . . . . .
C28 C 0.4240(4) 0.5368(6) 0.3989(6) 0.139(6) Uiso 1 1 d . . . . .
H28A H 0.4293 0.5581 0.4247 0.208 Uiso 1 1 calc R U . . .
H28B H 0.4224 0.5580 0.3743 0.208 Uiso 1 1 calc R U . . .
H28C H 0.4421 0.5115 0.4045 0.208 Uiso 1 1 calc R U . . .
C29 C 0.3661(6) 0.5603(7) 0.3765(5) 0.168(8) Uani 1 1 d . . . . .
H29A H 0.3744 0.5851 0.4002 0.252 Uiso 1 1 calc R U . . .
H29B H 0.3430 0.5494 0.3719 0.252 Uiso 1 1 calc R U . . .
H29C H 0.3658 0.5759 0.3498 0.252 Uiso 1 1 calc R U . . .
C30 C 0.3784(4) 0.4779(6) 0.3501(4) 0.118(6) Uani 1 1 d . . . . .
H30A H 0.3772 0.4971 0.3245 0.178 Uiso 1 1 calc R U . . .
H30B H 0.3555 0.4657 0.3455 0.178 Uiso 1 1 calc R U . . .
H30C H 0.3938 0.4488 0.3545 0.178 Uiso 1 1 calc R U . . .
C31 C 0.3432(2) 0.5096(4) 0.5673(3) 0.030(3) Uani 1 1 d . . . . .
C32 C 0.3537(2) 0.5388(4) 0.5403(3) 0.030(3) Uani 1 1 d . . . . .
C33 C 0.3300(2) 0.5671(4) 0.5075(3) 0.036(3) Uani 1 1 d . . . . .
H33 H 0.3377 0.5850 0.4885 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2960(3) 0.5713(4) 0.5002(3) 0.033(3) Uani 1 1 d . U . . .
C35 C 0.2865(2) 0.5439(4) 0.5294(3) 0.043(3) Uani 1 1 d . . . . .
H35 H 0.2636 0.5469 0.5270 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3087(3) 0.5130(3) 0.5614(3) 0.031(3) Uani 1 1 d . U . . .
C37 C 0.2698(3) 0.6029(4) 0.4642(3) 0.052(3) Uani 1 1 d . . . . .
C38 C 0.2842(3) 0.6242(5) 0.4325(4) 0.078(4) Uani 1 1 d . . . . .
H38A H 0.2883 0.5964 0.4158 0.117 Uiso 1 1 calc R U . . .
H38B H 0.3058 0.6418 0.4489 0.117 Uiso 1 1 calc R U . . .
H38C H 0.2679 0.6482 0.4126 0.117 Uiso 1 1 calc R U . . .
C39 C 0.2597(3) 0.6479(5) 0.4857(4) 0.087(5) Uani 1 1 d . . . . .
H39A H 0.2434 0.6696 0.4632 0.131 Uiso 1 1 calc R U . . .
H39B H 0.2802 0.6676 0.5028 0.131 Uiso 1 1 calc R U . . .
H39C H 0.2491 0.6352 0.5048 0.131 Uiso 1 1 calc R U . . .
C40 C 0.2380(3) 0.5716(5) 0.4396(4) 0.098(5) Uani 1 1 d . . . . .
H40A H 0.2441 0.5426 0.4259 0.148 Uiso 1 1 calc R U . . .
H40B H 0.2211 0.5926 0.4173 0.148 Uiso 1 1 calc R U . . .
H40C H 0.2284 0.5593 0.4599 0.148 Uiso 1 1 calc R U . . .
C41 C 0.6395(3) 0.0220(4) 0.6933(3) 0.039(3) Uani 1 1 d . U . . .
C42 C 0.6232(3) -0.0106(4) 0.6570(3) 0.050(3) Uani 1 1 d . . . . .
C43 C 0.6409(3) -0.0421(4) 0.6419(4) 0.056(3) Uani 1 1 d . . . . .
H43 H 0.6291 -0.0616 0.6165 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6772(3) -0.0467(4) 0.6636(3) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.6927(3) -0.0173(4) 0.6999(3) 0.044(3) Uani 1 1 d . . . . .
H45 H 0.7167 -0.0207 0.7157 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6752(2) 0.0174(4) 0.7147(3) 0.033(3) Uani 1 1 d . U . . .
C47 C 0.6986(3) -0.0829(4) 0.6491(4) 0.056(3) Uani 1 1 d . U . . .
C48 C 0.7174(3) -0.1207(4) 0.6864(3) 0.078(4) Uani 1 1 d . . . . .
H48A H 0.7306 -0.1018 0.7130 0.117 Uiso 1 1 calc R U . . .
H48B H 0.7329 -0.1419 0.6785 0.117 Uiso 1 1 calc R U . . .
H48C H 0.7006 -0.1423 0.6914 0.117 Uiso 1 1 calc R U . . .
C49 C 0.7247(3) -0.0558(5) 0.6392(4) 0.095(5) Uani 1 1 d . U . . .
H49A H 0.7136 -0.0346 0.6134 0.143 Uiso 1 1 calc R U . . .
H49B H 0.7397 -0.0805 0.6337 0.143 Uiso 1 1 calc R U . . .
H49C H 0.7383 -0.0344 0.6639 0.143 Uiso 1 1 calc R U . . .
C50 C 0.6768(3) -0.1145(5) 0.6088(4) 0.097(5) Uani 1 1 d . . . . .
H50A H 0.6618 -0.1373 0.6161 0.146 Uiso 1 1 calc R U . . .
H50B H 0.6920 -0.1346 0.5993 0.146 Uiso 1 1 calc R U . . .
H50C H 0.6630 -0.0917 0.5853 0.146 Uiso 1 1 calc R U . . .
C51 C 0.6948(3) 0.1450(4) 0.7176(3) 0.033(3) Uani 1 1 d . U . . .
C52 C 0.7152(3) 0.1029(4) 0.7371(3) 0.0379(12) Uani 1 1 d . U . . .
C53 C 0.7485(2) 0.0985(4) 0.7396(3) 0.041(3) Uani 1 1 d . . . . .
H53 H 0.7614 0.0690 0.7526 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7632(3) 0.1357(4) 0.7240(3) 0.048(3) Uani 1 1 d . U . . .
C55 C 0.7437(3) 0.1778(4) 0.7051(3) 0.048(3) Uani 1 1 d . U . . .
H55 H 0.7534 0.2040 0.6942 0.058 Uiso 1 1 calc R U . . .
C56 C 0.7101(2) 0.1831(4) 0.7016(3) 0.037(3) Uani 1 1 d . U . . .
C57 C 0.8002(3) 0.1288(5) 0.7247(4) 0.071(4) Uani 1 1 d . . . . .
C58 C 0.8231(3) 0.1060(5) 0.7708(4) 0.096(4) Uani 1 1 d . U . . .
H58A H 0.8151 0.0717 0.7732 0.143 Uiso 1 1 calc R U . . .
H58B H 0.8215 0.1276 0.7936 0.143 Uiso 1 1 calc R U . . .
H58C H 0.8470 0.1044 0.7739 0.143 Uiso 1 1 calc R U . . .
C59 C 0.7987(4) 0.0941(6) 0.6907(5) 0.120(6) Uani 1 1 d . U . . .
H59A H 0.7833 0.1078 0.6625 0.180 Uiso 1 1 calc R U . . .
H59B H 0.7901 0.0612 0.6955 0.180 Uiso 1 1 calc R U . . .
H59C H 0.8216 0.0900 0.6911 0.180 Uiso 1 1 calc R U . . .
C60 C 0.8161(4) 0.1778(6) 0.7249(5) 0.127(6) Uiso 1 1 d . . . . .
H60A H 0.8402 0.1727 0.7306 0.190 Uiso 1 1 calc R U . . .
H60B H 0.8142 0.1993 0.7477 0.190 Uiso 1 1 calc R U . . .
H60C H 0.8044 0.1943 0.6967 0.190 Uiso 1 1 calc R U . . .
C61 C 0.6289(3) 0.2055(4) 0.6106(4) 0.033(3) Uani 1 1 d . . . . .
C62 C 0.6624(3) 0.2206(4) 0.6224(3) 0.037(3) Uani 1 1 d . . . . .
C63 C 0.6766(3) 0.2233(4) 0.5914(3) 0.045(3) Uani 1 1 d . . . . .
H63 H 0.6997 0.2334 0.6001 0.054 Uiso 1 1 calc R U . . .
C64 C 0.6572(3) 0.2115(4) 0.5480(4) 0.044(3) Uani 1 1 d . U . . .
C65 C 0.6232(3) 0.1969(4) 0.5366(4) 0.050(3) Uani 1 1 d . . . . .
H65 H 0.6092 0.1887 0.5073 0.059 Uiso 1 1 calc R U . . .
C66 C 0.6095(2) 0.1943(4) 0.5679(4) 0.042(3) Uani 1 1 d . . . . .
C67 C 0.6714(3) 0.2163(5) 0.5132(4) 0.055(3) Uani 1 1 d . . . . .
C68 C 0.7103(3) 0.2249(5) 0.5339(4) 0.074(4) Uani 1 1 d . . . . .
H68A H 0.7153 0.2564 0.5508 0.111 Uiso 1 1 calc R U . . .
H68B H 0.7190 0.2274 0.5111 0.111 Uiso 1 1 calc R U . . .
H68C H 0.7213 0.1964 0.5531 0.111 Uiso 1 1 calc R U . . .
C69 C 0.6540(3) 0.2613(5) 0.4837(4) 0.087(4) Uani 1 1 d . . . . .
H69A H 0.6295 0.2541 0.4681 0.131 Uiso 1 1 calc R U . . .
H69B H 0.6644 0.2667 0.4627 0.131 Uiso 1 1 calc R U . . .
H69C H 0.6568 0.2919 0.5013 0.131 Uiso 1 1 calc R U . . .
C70 C 0.6634(3) 0.1667(5) 0.4854(4) 0.092(5) Uani 1 1 d . . . . .
H70A H 0.6757 0.1382 0.5037 0.138 Uiso 1 1 calc R U . . .
H70B H 0.6706 0.1708 0.4614 0.138 Uiso 1 1 calc R U . . .
H70C H 0.6387 0.1600 0.4738 0.138 Uiso 1 1 calc R U . . .
C71 C 0.5719(2) 0.0834(5) 0.5860(4) 0.043(3) Uani 1 1 d . . . . .
C72 C 0.5649(2) 0.1113(4) 0.5476(4) 0.043(3) Uani 1 1 d . . . . .
C73 C 0.5569(2) 0.0861(4) 0.5086(4) 0.047(3) Uani 1 1 d . U . . .
H73 H 0.5518 0.1057 0.4830 0.056 Uiso 1 1 calc R U . . .
C74 C 0.5560(3) 0.0348(5) 0.5053(4) 0.056(3) Uani 1 1 d . U . . .
C75 C 0.5633(2) 0.0058(5) 0.5429(4) 0.059(4) Uani 1 1 d . . . . .
H75 H 0.5628 -0.0303 0.5419 0.071 Uiso 1 1 calc R U . . .
C76 C 0.5715(2) 0.0325(6) 0.5830(3) 0.047(3) Uani 1 1 d . . . . .
C77 C 0.5473(3) 0.0063(5) 0.4613(4) 0.078(4) Uani 1 1 d . U . . .
C78 C 0.5169(5) 0.0310(7) 0.4279(6) 0.154(7) Uiso 1 1 d . . . . .
H78A H 0.4978 0.0299 0.4371 0.231 Uiso 1 1 calc R U . . .
H78B H 0.5105 0.0130 0.4003 0.231 Uiso 1 1 calc R U . . .
H78C H 0.5223 0.0664 0.4243 0.231 Uiso 1 1 calc R U . . .
C79A C 0.5728(6) 0.0241(10) 0.4438(8) 0.075(6) Uiso 0.506(15) 1 d . . P A 1
H79A H 0.5642 0.0549 0.4265 0.112 Uiso 0.506(15) 1 calc R U P A 1
H79B H 0.5761 -0.0024 0.4255 0.112 Uiso 0.506(15) 1 calc R U P A 1
H79C H 0.5946 0.0315 0.4680 0.112 Uiso 0.506(15) 1 calc R U P A 1
C79B C 0.5765(6) -0.0213(10) 0.4599(8) 0.075(6) Uiso 0.494(15) 1 d . . P A 2
H79D H 0.5957 0.0022 0.4658 0.112 Uiso 0.494(15) 1 calc R U P A 2
H79E H 0.5702 -0.0364 0.4311 0.112 Uiso 0.494(15) 1 calc R U P A 2
H79F H 0.5833 -0.0482 0.4819 0.112 Uiso 0.494(15) 1 calc R U P A 2
C80 C 0.5291(6) -0.0444(10) 0.4614(8) 0.208(10) Uiso 1 1 d . . . . .
C81 C 0.4088(3) 0.2483(4) 0.6007(3) 0.031(3) Uani 1 1 d . U . . .
C82 C 0.4250(2) 0.1974(3) 0.6156(3) 0.030(3) Uani 1 1 d . U . . .
C83 C 0.4566(2) 0.1850(3) 0.6152(3) 0.031(3) Uani 1 1 d . U . . .
H83 H 0.4679 0.2090 0.6044 0.038 Uiso 1 1 calc R U . . .
C84 C 0.4719(2) 0.1389(3) 0.6300(3) 0.028(2) Uani 1 1 d . U . . .
C85 C 0.4551(2) 0.1034(4) 0.6442(3) 0.032(3) Uani 1 1 d . U . . .
H85 H 0.4649 0.0708 0.6532 0.039 Uiso 1 1 calc R U . . .
C86 C 0.4236(2) 0.1155(4) 0.6454(3) 0.029(2) Uani 1 1 d . U . . .
C87 C 0.4090(2) 0.1619(3) 0.6309(3) 0.028(2) Uani 1 1 d . U . . .
H87 H 0.3874 0.1697 0.6315 0.033 Uiso 1 1 calc R U . . .
C88 C 0.5067(2) 0.1285(5) 0.6308(3) 0.032(3) Uani 1 1 d . . . . .
C89 C 0.4060(2) 0.0812(4) 0.6641(3) 0.037(3) Uani 1 1 d . . . . .
C90 C 0.4025(3) 0.0296(6) 0.6552(4) 0.067(4) Uani 1 1 d . . . . .
H90 H 0.4131 0.0145 0.6381 0.081 Uiso 1 1 calc R U . . .
C91 C 0.3836(3) 0.0006(6) 0.6716(4) 0.080(4) Uani 1 1 d . U . . .
C92 C 0.3689(3) 0.0231(6) 0.6972(4) 0.066(4) Uani 1 1 d . . . . .
H92 H 0.3560 0.0029 0.7085 0.079 Uiso 1 1 calc R U . . .
C93 C 0.3904(2) 0.0996(4) 0.6902(3) 0.028(2) Uani 1 1 d . U . . .
H93 H 0.3926 0.1347 0.6972 0.034 Uiso 1 1 calc R U . . .
C94 C 0.4756(2) 0.4029(4) 0.6118(3) 0.026(2) Uani 1 1 d . U . . .
C95 C 0.5130(2) 0.3940(3) 0.6406(3) 0.022(2) Uani 1 1 d . U . . .
C96 C 0.5272(2) 0.3479(4) 0.6385(3) 0.029(3) Uani 1 1 d . . . . .
H96 H 0.5142 0.3232 0.6179 0.034 Uiso 1 1 calc R U . . .
C97 C 0.5611(2) 0.3371(3) 0.6670(3) 0.024(2) Uani 1 1 d . U . . .
C98 C 0.5796(2) 0.3731(3) 0.6974(3) 0.026(2) Uani 1 1 d . U . . .
H98 H 0.6026 0.3663 0.7163 0.031 Uiso 1 1 calc R U . . .
C99 C 0.5651(2) 0.4179(3) 0.7006(3) 0.026(2) Uani 1 1 d . U . . .
C100 C 0.5310(2) 0.4281(3) 0.6709(3) 0.029(2) Uani 1 1 d . U . . .
H100 H 0.5208 0.4596 0.6726 0.034 Uiso 1 1 calc R U . . .
C101 C 0.5768(3) 0.2860(4) 0.6650(4) 0.034(3) Uani 1 1 d . . . . .
C102 C 0.5843(2) 0.4546(4) 0.7354(3) 0.027(2) Uani 1 1 d . U . . .
C103 C 0.6058(2) 0.4359(4) 0.7762(3) 0.032(3) Uani 1 1 d . . . . .
H103 H 0.6077 0.4002 0.7800 0.039 Uiso 1 1 calc R U . . .
C104 C 0.6214(2) 0.5154(4) 0.8048(3) 0.034(3) Uani 1 1 d . U . . .
H104 H 0.6338 0.5371 0.8285 0.041 Uiso 1 1 calc R U . . .
C105 C 0.6010(2) 0.5363(4) 0.7651(3) 0.036(3) Uani 1 1 d . . . . .
C106 C 0.5820(2) 0.5064(4) 0.7302(3) 0.034(3) Uani 1 1 d . . . . .
H106 H 0.5677 0.5212 0.7032 0.041 Uiso 1 1 calc R U . . .
C107 C 0.6680(2) 0.2068(5) 0.8000(4) 0.042(3) Uani 1 1 d . . . . .
C108 C 0.3306(2) 0.3329(6) 0.6673(3) 0.046(3) Uani 1 1 d . . . . .
F1 F 0.60030(15) 0.5877(3) 0.76177(19) 0.0680(18) Uani 1 1 d . . . . .
F2 F 0.3793(3) -0.0509(3) 0.6630(4) 0.178(5) Uani 1 1 d . . . . .
N1 N 0.3724(2) 0.0712(4) 0.7061(3) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.62395(18) 0.4653(3) 0.8101(2) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.32433(13) 0.3830(2) 0.57989(17) 0.0284(16) Uani 1 1 d . . . . .
O2 O 0.36217(14) 0.3309(2) 0.54021(18) 0.0287(16) Uani 1 1 d . U . . .
O3 O 0.39746(13) 0.4232(2) 0.5461(2) 0.0290(16) Uani 1 1 d . . . . .
O4 O 0.36513(15) 0.4802(2) 0.5992(2) 0.0331(17) Uani 1 1 d . . . . .
O5 O 0.62193(15) 0.0546(2) 0.70653(18) 0.0393(18) Uani 1 1 d . . . . .
O6 O 0.66301(13) 0.1494(2) 0.71437(17) 0.0300(16) Uani 1 1 d . . . . .
O7 O 0.61527(15) 0.2007(2) 0.6399(2) 0.0409(18) Uani 1 1 d . . . . .
O8 O 0.57850(14) 0.1059(3) 0.6238(2) 0.0368(17) Uani 1 1 d . . . . .
O9 O 0.42309(14) 0.2784(2) 0.58379(18) 0.0342(17) Uani 1 1 d . . . . .
O10 O 0.38121(14) 0.2564(2) 0.60499(19) 0.0383(17) Uani 1 1 d . . . . .
O11 O 0.51912(15) 0.1635(3) 0.6153(2) 0.0362(17) Uani 1 1 d . . . . .
O12 O 0.52138(16) 0.0881(3) 0.6479(2) 0.0380(18) Uani 1 1 d . . . . .
O13 O 0.55866(15) 0.2539(3) 0.6380(2) 0.0340(17) Uani 1 1 d . . . . .
O14 O 0.60787(17) 0.2794(2) 0.6915(2) 0.0374(17) Uani 1 1 d . . . . .
O15 O 0.46076(14) 0.3671(2) 0.58649(18) 0.0318(16) Uani 1 1 d . . . . .
O16 O 0.46299(14) 0.4447(2) 0.61559(18) 0.0331(16) Uani 1 1 d . U . . .
O17 O 0.43453(16) 0.5083(3) 0.6568(2) 0.064(2) Uani 1 1 d . . . . .
O18 O 0.55985(17) 0.0277(3) 0.7175(2) 0.082(3) Uani 1 1 d . . . . .
O19 O 0.33222(15) 0.3802(3) 0.66730(19) 0.0368(18) Uani 1 1 d . . . . .
O20 O 0.33763(15) 0.3036(3) 0.6418(2) 0.0404(18) Uani 1 1 d . . . . .
O21 O 0.66561(15) 0.1592(3) 0.79953(19) 0.0382(18) Uani 1 1 d . . . . .
O22 O 0.65985(15) 0.2346(3) 0.7667(2) 0.0398(18) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O2 Co1 O1 90.3(2) . .
O2 Co1 O10 88.8(2) . .
O1 Co1 O10 173.2(2) . .
O2 Co1 O20 179.8(3) . .
O1 Co1 O20 89.7(3) . .
O10 Co1 O20 91.2(3) . .
O2 Co1 S1 81.19(18) . .
O1 Co1 S1 82.00(17) . .
O10 Co1 S1 104.53(19) . .
O20 Co1 S1 98.57(19) . .
O2 Co1 Cl1 85.69(17) . .
O1 Co1 Cl1 82.04(17) . .
O10 Co1 Cl1 91.16(18) . .
O20 Co1 Cl1 94.6(2) . .
S1 Co1 Cl1 159.22(10) . .
O2 Co2 O15 176.3(2) . .
O2 Co2 O9 88.4(2) . .
O15 Co2 O9 89.1(2) . .
O2 Co2 O3 89.8(2) . .
O15 Co2 O3 92.3(2) . .
O9 Co2 O3 172.2(3) . .
O2 Co2 S2 81.41(17) . .
O15 Co2 S2 101.97(18) . .
O9 Co2 S2 105.71(19) . .
O3 Co2 S2 81.5(2) . .
O3 Co3 O4 97.6(2) . .
O3 Co3 O17 171.1(3) . .
O4 Co3 O17 90.6(2) . .
O3 Co3 O16 89.4(2) . .
O4 Co3 O16 169.7(3) . .
O17 Co3 O16 82.9(2) . .
O3 Co3 S3 80.8(2) . .
O4 Co3 S3 81.7(2) . .
O17 Co3 S3 97.0(2) . .
O16 Co3 S3 106.91(18) . .
O3 Co3 Cl1 83.5(2) . .
O4 Co3 Cl1 82.59(19) . .
O17 Co3 Cl1 101.1(2) . .
O16 Co3 Cl1 90.79(17) . .
S3 Co3 Cl1 156.07(9) . .
O1 Co4 O4 97.3(2) . .
O1 Co4 O19 87.6(3) . .
O4 Co4 O19 175.1(3) . .
O1 Co4 N2 169.5(3) . 2_656
O4 Co4 N2 90.1(3) . 2_656
O19 Co4 N2 85.0(3) . 2_656
O1 Co4 S4 81.52(16) . .
O4 Co4 S4 83.08(19) . .
O19 Co4 S4 97.9(2) . .
N2 Co4 S4 106.9(2) 2_656 .
O1 Co4 Cl1 82.71(16) . .
O4 Co4 Cl1 82.48(19) . .
O19 Co4 Cl1 98.0(2) . .
N2 Co4 Cl1 91.0(2) 2_656 .
S4 Co4 Cl1 157.02(9) . .
O5 Co5 O8 95.0(2) . .
O5 Co5 O12 169.4(3) . .
O8 Co5 O12 90.7(3) . .
O5 Co5 O18 90.6(3) . .
O8 Co5 O18 174.0(3) . .
O12 Co5 O18 84.2(3) . .
O5 Co5 S5 82.22(18) . .
O8 Co5 S5 81.6(2) . .
O12 Co5 S5 107.50(19) . .
O18 Co5 S5 96.9(3) . .
O5 Co5 Cl2 81.57(18) . .
O8 Co5 Cl2 81.6(2) . .
O12 Co5 Cl2 90.4(2) . .
O18 Co5 Cl2 101.5(3) . .
S5 Co5 Cl2 155.51(10) . .
O5 Co6 O6 97.1(2) . .
O5 Co6 O21 172.5(3) . .
O6 Co6 O21 89.1(3) . .
O5 Co6 N1 88.8(3) . 2_656
O6 Co6 N1 172.9(3) . 2_656
O21 Co6 N1 84.7(3) . 2_656
O5 Co6 S6 83.14(19) . .
O6 Co6 S6 81.81(17) . .
O21 Co6 S6 102.01(19) . .
N1 Co6 S6 103.0(3) 2_656 .
O5 Co6 Cl2 83.05(18) . .
O6 Co6 Cl2 83.42(17) . .
O21 Co6 Cl2 93.5(2) . .
N1 Co6 Cl2 93.4(2) 2_656 .
S6 Co6 Cl2 158.34(10) . .
O7 Co7 O6 91.0(2) . .
O7 Co7 O22 177.2(3) . .
O6 Co7 O22 91.0(3) . .
O7 Co7 O14 88.1(3) . .
O6 Co7 O14 171.7(3) . .
O22 Co7 O14 89.7(3) . .
O7 Co7 S7 79.9(2) . .
O6 Co7 S7 80.82(17) . .
O22 Co7 S7 102.4(2) . .
O14 Co7 S7 107.08(19) . .
O7 Co7 Cl2 85.1(2) . .
O6 Co7 Cl2 80.90(17) . .
O22 Co7 Cl2 93.3(2) . .
O14 Co7 Cl2 90.84(19) . .
S7 Co7 Cl2 156.05(10) . .
O7 Co8 O11 176.2(3) . .
O7 Co8 O8 92.2(3) . .
O11 Co8 O8 91.5(3) . .
O7 Co8 O13 86.7(3) . .
O11 Co8 O13 89.5(3) . .
O8 Co8 O13 173.4(3) . .
O7 Co8 S8 81.7(2) . .
O11 Co8 S8 99.7(2) . .
O8 Co8 S8 80.9(2) . .
O13 Co8 S8 105.37(19) . .
O7 Co8 Cl2 86.3(2) . .
O11 Co8 Cl2 93.4(2) . .
O8 Co8 Cl2 82.2(2) . .
O13 Co8 Cl2 91.23(19) . .
S8 Co8 Cl2 158.82(10) . .
Co3 Cl1 Co4 79.97(8) . .
Co3 Cl1 Co1 121.11(9) . .
Co4 Cl1 Co1 75.30(7) . .
Co6 Cl2 Co8 120.70(9) . .
Co6 Cl2 Co5 79.13(8) . .
Co8 Cl2 Co5 75.99(8) . .
Co6 Cl2 Co7 75.66(7) . .
Co8 Cl2 Co7 73.79(8) . .
Co5 Cl2 Co7 121.94(9) . .
C6 S1 C12 103.5(4) . .
C6 S1 Co1 93.4(3) . .
C12 S1 Co1 94.9(3) . .
C16 S2 C22 104.7(4) . .
C16 S2 Co2 94.0(3) . .
C22 S2 Co2 93.8(4) . .
C26 S3 C32 101.7(4) . .
C26 S3 Co3 95.0(4) . .
C32 S3 Co3 94.7(4) . .
C2 S4 C36 100.1(4) . .
C2 S4 Co4 94.9(3) . .
C36 S4 Co4 93.4(3) . .
C42 S5 C76 102.4(5) . .
C42 S5 Co5 94.8(4) . .
C76 S5 Co5 91.6(4) . .
C46 S6 C52 101.1(4) . .
C46 S6 Co6 93.9(3) . .
C52 S6 Co6 94.8(3) . .
C56 S7 C62 103.6(4) . .
C56 S7 Co7 93.1(3) . .
C62 S7 Co7 94.6(4) . .
C72 S8 C66 103.0(5) . .
C72 S8 Co8 94.7(4) . .
C66 S8 Co8 93.1(4) . .
O1 C1 C6 120.0(8) . .
O1 C1 C2 120.4(8) . .
C6 C1 C2 119.6(8) . .
C3 C2 C1 120.5(8) . .
C3 C2 S4 121.2(7) . .
C1 C2 S4 118.2(7) . .
C2 C3 C4 120.5(9) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 117.4(8) . .
C5 C4 C7 119.5(8) . .
C3 C4 C7 123.1(8) . .
C4 C5 C6 123.1(9) . .
C4 C5 H5 118.4 . .
C6 C5 H5 118.4 . .
C1 C6 C5 118.9(8) . .
C1 C6 S1 120.6(6) . .
C5 C6 S1 120.4(7) . .
C9 C7 C8 109.2(10) . .
C9 C7 C10 110.6(10) . .
C8 C7 C10 106.1(9) . .
C9 C7 C4 109.9(8) . .
C8 C7 C4 109.7(8) . .
C10 C7 C4 111.2(9) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C16 121.1(8) . .
O2 C11 C12 120.1(8) . .
C16 C11 C12 118.7(8) . .
C13 C12 C11 120.6(8) . .
C13 C12 S1 121.4(7) . .
C11 C12 S1 118.0(7) . .
C12 C13 C14 122.7(9) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C15 115.0(9) . .
C13 C14 C17 123.1(9) . .
C15 C14 C17 121.9(10) . .
C16 C15 C14 124.7(9) . .
C16 C15 H15 117.7 . .
C14 C15 H15 117.7 . .
C11 C16 C15 118.3(8) . .
C11 C16 S2 119.3(7) . .
C15 C16 S2 122.2(7) . .
C14 C17 C20 112.2(9) . .
C14 C17 C18 112.5(9) . .
C20 C17 C18 106.1(9) . .
C14 C17 C19 109.7(9) . .
C20 C17 C19 110.1(10) . .
C18 C17 C19 106.0(9) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C26 122.9(10) . .
O3 C21 C22 121.0(10) . .
C26 C21 C22 116.0(9) . .
C21 C22 C23 119.2(10) . .
C21 C22 S2 118.8(9) . .
C23 C22 S2 121.9(9) . .
C24 C23 C22 121.0(10) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C25 C24 C23 119.1(11) . .
C25 C24 C27 122.7(12) . .
C23 C24 C27 118.1(11) . .
C24 C25 C26 123.3(10) . .
C24 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
C25 C26 C21 121.3(9) . .
C25 C26 S3 122.2(9) . .
C21 C26 S3 116.5(8) . .
C28 C27 C30 117.8(13) . .
C28 C27 C24 107.6(11) . .
C30 C27 C24 116.5(11) . .
C28 C27 C29 99.5(13) . .
C30 C27 C29 105.2(12) . .
C24 C27 C29 108.6(11) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O4 C31 C32 122.2(8) . .
O4 C31 C36 120.1(9) . .
C32 C31 C36 117.7(9) . .
C33 C32 C31 119.6(9) . .
C33 C32 S3 121.7(8) . .
C31 C32 S3 118.5(8) . .
C34 C33 C32 124.7(9) . .
C34 C33 H33 117.6 . .
C32 C33 H33 117.6 . .
C33 C34 C35 114.4(9) . .
C33 C34 C37 124.8(9) . .
C35 C34 C37 120.7(9) . .
C36 C35 C34 123.4(9) . .
C36 C35 H35 118.3 . .
C34 C35 H35 118.3 . .
C35 C36 C31 119.9(9) . .
C35 C36 S4 119.7(8) . .
C31 C36 S4 120.4(8) . .
C40 C37 C34 110.2(9) . .
C40 C37 C39 108.6(10) . .
C34 C37 C39 107.6(9) . .
C40 C37 C38 110.0(10) . .
C34 C37 C38 112.3(9) . .
C39 C37 C38 108.0(9) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O5 C41 C46 121.8(9) . .
O5 C41 C42 122.0(9) . .
C46 C41 C42 116.2(9) . .
C43 C42 C41 122.6(10) . .
C43 C42 S5 120.0(8) . .
C41 C42 S5 117.4(8) . .
C42 C43 C44 120.9(10) . .
C42 C43 H43 119.5 . .
C44 C43 H43 119.5 . .
C45 C44 C43 116.6(9) . .
C45 C44 C47 119.9(9) . .
C43 C44 C47 123.5(10) . .
C44 C45 C46 123.3(9) . .
C44 C45 H45 118.3 . .
C46 C45 H45 118.3 . .
C45 C46 C41 120.1(9) . .
C45 C46 S6 120.7(8) . .
C41 C46 S6 119.1(8) . .
C49 C47 C44 111.8(10) . .
C49 C47 C50 107.9(11) . .
C44 C47 C50 113.1(9) . .
C49 C47 C48 107.4(10) . .
C44 C47 C48 109.0(9) . .
C50 C47 C48 107.4(9) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O6 C51 C52 122.2(8) . .
O6 C51 C56 121.3(8) . .
C52 C51 C56 116.4(9) . .
C53 C52 C51 121.5(9) . .
C53 C52 S6 121.3(8) . .
C51 C52 S6 117.2(7) . .
C54 C53 C52 121.7(9) . .
C54 C53 H53 119.2 . .
C52 C53 H53 119.2 . .
C53 C54 C55 117.8(10) . .
C53 C54 C57 121.1(9) . .
C55 C54 C57 121.0(10) . .
C54 C55 C56 121.9(10) . .
C54 C55 H55 119.0 . .
C56 C55 H55 119.0 . .
C55 C56 C51 120.7(9) . .
C55 C56 S7 120.0(8) . .
C51 C56 S7 119.3(7) . .
C59 C57 C60 115.9(13) . .
C59 C57 C54 109.4(11) . .
C60 C57 C54 111.2(11) . .
C59 C57 C58 110.2(11) . .
C60 C57 C58 103.1(11) . .
C54 C57 C58 106.5(10) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O7 C61 C66 119.6(9) . .
O7 C61 C62 121.4(10) . .
C66 C61 C62 119.1(9) . .
C61 C62 C63 120.4(9) . .
C61 C62 S7 118.1(8) . .
C63 C62 S7 121.4(8) . .
C64 C63 C62 121.1(9) . .
C64 C63 H63 119.4 . .
C62 C63 H63 119.4 . .
C63 C64 C65 117.4(10) . .
C63 C64 C67 122.4(10) . .
C65 C64 C67 120.1(10) . .
C66 C65 C64 120.7(10) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C61 C66 C65 121.3(9) . .
C61 C66 S8 120.2(8) . .
C65 C66 S8 118.5(8) . .
C64 C67 C69 108.8(9) . .
C64 C67 C68 110.6(9) . .
C69 C67 C68 109.6(10) . .
C64 C67 C70 109.2(9) . .
C69 C67 C70 109.1(10) . .
C68 C67 C70 109.5(10) . .
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 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O8 C71 C76 120.5(12) . .
O8 C71 C72 122.0(11) . .
C76 C71 C72 117.5(11) . .
C73 C72 C71 119.9(10) . .
C73 C72 S8 122.0(10) . .
C71 C72 S8 118.1(8) . .
C74 C73 C72 122.9(11) . .
C74 C73 H73 118.6 . .
C72 C73 H73 118.6 . .
C73 C74 C75 118.8(11) . .
C73 C74 C77 122.9(11) . .
C75 C74 C77 118.3(11) . .
C74 C75 C76 117.5(11) . .
C74 C75 H75 121.2 . .
C76 C75 H75 121.2 . .
C71 C76 C75 123.4(11) . .
C71 C76 S5 121.0(9) . .
C75 C76 S5 115.4(10) . .
C78 C77 C79B 133.9(16) . .
C78 C77 C79A 96.7(14) . .
C78 C77 C74 108.0(12) . .
C79B C77 C74 112.7(13) . .
C79A C77 C74 106.5(13) . .
C78 C77 C80 95.3(14) . .
C79B C77 C80 90.4(15) . .
C79A C77 C80 135.5(16) . .
C74 C77 C80 110.0(13) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79A H79A 109.5 . .
C77 C79A H79B 109.5 . .
H79A C79A H79B 109.5 . .
C77 C79A H79C 109.5 . .
H79A C79A H79C 109.5 . .
H79B C79A H79C 109.5 . .
C77 C79B H79D 109.5 . .
C77 C79B H79E 109.5 . .
H79D C79B H79E 109.5 . .
C77 C79B H79F 109.5 . .
H79D C79B H79F 109.5 . .
H79E C79B H79F 109.5 . .
O10 C81 O9 125.9(9) . .
O10 C81 C82 116.1(9) . .
O9 C81 C82 118.0(9) . .
C87 C82 C83 118.1(8) . .
C87 C82 C81 120.2(8) . .
C83 C82 C81 121.7(9) . .
C84 C83 C82 121.7(9) . .
C84 C83 H83 119.1 . .
C82 C83 H83 119.1 . .
C83 C84 C85 119.3(9) . .
C83 C84 C88 119.5(9) . .
C85 C84 C88 121.1(9) . .
C84 C85 C86 119.6(9) . .
C84 C85 H85 120.2 . .
C86 C85 H85 120.2 . .
C87 C86 C85 119.9(9) . .
C87 C86 C89 117.6(8) . .
C85 C86 C89 122.4(8) . .
C82 C87 C86 121.2(9) . .
C82 C87 H87 119.4 . .
C86 C87 H87 119.4 . .
O12 C88 O11 126.0(9) . .
O12 C88 C84 118.4(11) . .
O11 C88 C84 115.5(10) . .
C93 C89 C90 116.4(10) . .
C93 C89 C86 121.0(10) . .
C90 C89 C86 122.5(9) . .
C91 C90 C89 119.0(12) . .
C91 C90 H90 120.5 . .
C89 C90 H90 120.5 . .
C92 C91 C90 119.6(13) . .
C92 C91 F2 119.8(14) . .
C90 C91 F2 120.6(14) . .
N1 C92 C91 121.6(12) . .
N1 C92 H92 119.2 . .
C91 C92 H92 119.2 . .
N1 C93 C89 124.0(9) . .
N1 C93 H93 118.0 . .
C89 C93 H93 118.0 . .
O16 C94 O15 127.2(8) . .
O16 C94 C95 117.2(9) . .
O15 C94 C95 115.6(8) . .
C100 C95 C96 119.8(8) . .
C100 C95 C94 121.2(8) . .
C96 C95 C94 118.6(8) . .
C95 C96 C97 120.0(8) . .
C95 C96 H96 120.0 . .
C97 C96 H96 120.0 . .
C98 C97 C96 119.3(8) . .
C98 C97 C101 120.7(9) . .
C96 C97 C101 120.0(9) . .
C99 C98 C97 120.8(8) . .
C99 C98 H98 119.6 . .
C97 C98 H98 119.6 . .
C98 C99 C100 118.6(8) . .
C98 C99 C102 120.2(8) . .
C100 C99 C102 121.2(8) . .
C95 C100 C99 121.5(8) . .
C95 C100 H100 119.3 . .
C99 C100 H100 119.3 . .
O13 C101 O14 125.4(9) . .
O13 C101 C97 118.3(9) . .
O14 C101 C97 116.3(9) . .
C106 C102 C103 117.3(9) . .
C106 C102 C99 123.8(9) . .
C103 C102 C99 118.9(9) . .
N2 C103 C102 124.1(9) . .
N2 C103 H103 117.9 . .
C102 C103 H103 117.9 . .
N2 C104 C105 120.6(10) . .
N2 C104 H104 119.7 . .
C105 C104 H104 119.7 . .
F1 C105 C106 120.9(9) . .
F1 C105 C104 117.4(10) . .
C106 C105 C104 121.6(10) . .
C102 C106 C105 118.1(9) . .
C102 C106 H106 120.9 . .
C105 C106 H106 120.9 . .
O21 C107 O22 125.0(10) . .
O19 C108 O20 125.2(11) . .
C92 N1 C93 119.3(9) . .
C92 N1 Co6 123.7(7) . 2_656
C93 N1 Co6 116.8(7) . 2_656
C104 N2 C103 118.1(8) . .
C104 N2 Co4 124.1(7) . 2_656
C103 N2 Co4 117.7(6) . 2_656
C1 O1 Co1 121.4(5) . .
C1 O1 Co4 121.3(5) . .
Co1 O1 Co4 108.6(2) . .
C11 O2 Co2 123.6(5) . .
C11 O2 Co1 125.5(5) . .
Co2 O2 Co1 109.4(3) . .
C21 O3 Co2 122.2(6) . .
C21 O3 Co3 121.3(6) . .
Co2 O3 Co3 108.9(3) . .
C31 O4 Co4 120.9(6) . .
C31 O4 Co3 120.7(5) . .
Co4 O4 Co3 114.0(3) . .
C41 O5 Co6 120.6(6) . .
C41 O5 Co5 122.4(6) . .
Co6 O5 Co5 114.7(3) . .
C51 O6 Co6 120.8(5) . .
C51 O6 Co7 121.9(6) . .
Co6 O6 Co7 108.8(2) . .
C61 O7 Co7 125.9(6) . .
C61 O7 Co8 125.2(6) . .
Co7 O7 Co8 108.8(3) . .
C71 O8 Co8 121.3(7) . .
C71 O8 Co5 120.5(7) . .
Co8 O8 Co5 108.7(3) . .
C81 O9 Co2 131.0(6) . .
C81 O10 Co1 131.3(6) . .
C88 O11 Co8 130.2(6) . .
C88 O12 Co5 131.2(6) . .
C101 O13 Co8 131.8(6) . .
C101 O14 Co7 130.3(6) . .
C94 O15 Co2 128.2(6) . .
C94 O16 Co3 130.2(6) . .
C108 O19 Co4 130.7(7) . .
C108 O20 Co1 132.3(7) . .
C107 O21 Co6 133.6(7) . .
C107 O22 Co7 130.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.985(6) .
Co1 O1 2.000(6) .
Co1 O10 2.019(6) .
Co1 O20 2.033(7) .
Co1 S1 2.514(3) .
Co1 Cl1 2.675(3) .
Co2 O2 1.980(6) .
Co2 O15 1.996(6) .
Co2 O9 2.019(6) .
Co2 O3 2.022(6) .
Co2 S2 2.521(3) .
Co3 O3 2.028(6) .
Co3 O4 2.030(6) .
Co3 O17 2.065(7) .
Co3 O16 2.083(6) .
Co3 S3 2.514(3) .
Co3 Cl1 2.636(3) .
Co4 O1 2.002(6) .
Co4 O4 2.020(6) .
Co4 O19 2.074(7) .
Co4 N2 2.104(7) 2_656
Co4 S4 2.497(3) .
Co4 Cl1 2.648(3) .
Co5 O5 2.011(6) .
Co5 O8 2.031(6) .
Co5 O12 2.045(7) .
Co5 O18 2.077(8) .
Co5 S5 2.509(3) .
Co5 Cl2 2.676(3) .
Co6 O5 2.001(6) .
Co6 O6 2.005(6) .
Co6 O21 2.031(7) .
Co6 N1 2.115(9) 2_656
Co6 S6 2.480(3) .
Co6 Cl2 2.626(3) .
Co7 O7 1.984(6) .
Co7 O6 2.023(6) .
Co7 O22 2.026(7) .
Co7 O14 2.039(7) .
Co7 S7 2.566(3) .
Co7 Cl2 2.712(3) .
Co8 O7 1.986(6) .
Co8 O11 1.987(6) .
Co8 O8 2.016(7) .
Co8 O13 2.051(7) .
Co8 S8 2.520(3) .
Co8 Cl2 2.667(3) .
S1 C6 1.779(9) .
S1 C12 1.796(9) .
S2 C16 1.763(9) .
S2 C22 1.779(11) .
S3 C26 1.782(10) .
S3 C32 1.784(10) .
S4 C2 1.784(9) .
S4 C36 1.790(10) .
S5 C42 1.797(11) .
S5 C76 1.821(12) .
S6 C46 1.770(10) .
S6 C52 1.784(10) .
S7 C56 1.778(10) .
S7 C62 1.792(10) .
S8 C72 1.757(12) .
S8 C66 1.819(10) .
C1 O1 1.360(10) .
C1 C6 1.376(11) .
C1 C2 1.399(11) .
C2 C3 1.375(11) .
C3 C4 1.409(12) .
C3 H3 0.9500 .
C4 C5 1.369(12) .
C4 C7 1.548(13) .
C5 C6 1.386(11) .
C5 H5 0.9500 .
C7 C9 1.490(14) .
C7 C8 1.503(14) .
C7 C10 1.534(14) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 O2 1.323(9) .
C11 C16 1.387(11) .
C11 C12 1.414(12) .
C12 C13 1.379(12) .
C13 C14 1.391(13) .
C13 H13 0.9500 .
C14 C15 1.400(12) .
C14 C17 1.484(13) .
C15 C16 1.395(12) .
C15 H15 0.9500 .
C17 C20 1.526(14) .
C17 C18 1.539(13) .
C17 C19 1.548(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O3 1.306(11) .
C21 C26 1.421(13) .
C21 C22 1.426(13) .
C22 C23 1.430(13) .
C23 C24 1.369(14) .
C23 H23 0.9500 .
C24 C25 1.335(13) .
C24 C27 1.541(15) .
C25 C26 1.360(13) .
C25 H25 0.9500 .
C27 C28 1.451(18) .
C27 C30 1.489(17) .
C27 C29 1.63(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O4 1.350(10) .
C31 C32 1.394(12) .
C31 C36 1.409(12) .
C32 C33 1.379(12) .
C33 C34 1.376(12) .
C33 H33 0.9500 .
C34 C35 1.400(13) .
C34 C37 1.526(14) .
C35 C36 1.379(12) .
C35 H35 0.9500 .
C37 C40 1.517(15) .
C37 C39 1.537(15) .
C37 C38 1.536(14) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O5 1.328(11) .
C41 C46 1.405(12) .
C41 C42 1.427(14) .
C42 C43 1.350(13) .
C43 C44 1.426(13) .
C43 H43 0.9500 .
C44 C45 1.371(13) .
C44 C47 1.530(14) .
C45 C46 1.393(12) .
C45 H45 0.9500 .
C47 C49 1.471(15) .
C47 C50 1.544(15) .
C47 C48 1.551(15) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 O6 1.323(10) .
C51 C52 1.401(12) .
C51 C56 1.416(12) .
C52 C53 1.394(12) .
C53 C54 1.376(13) .
C53 H53 0.9500 .
C54 C55 1.382(13) .
C54 C57 1.578(14) .
C55 C56 1.396(12) .
C55 H55 0.9500 .
C57 C59 1.446(17) .
C57 C60 1.457(18) .
C57 C58 1.583(16) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 O7 1.336(11) .
C61 C66 1.370(13) .
C61 C62 1.380(13) .
C62 C63 1.401(13) .
C63 C64 1.395(13) .
C63 H63 0.9500 .
C64 C65 1.402(13) .
C64 C67 1.521(14) .
C65 C66 1.394(13) .
C65 H65 0.9500 .
C67 C69 1.535(15) .
C67 C68 1.537(14) .
C67 C70 1.563(16) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 O8 1.327(12) .
C71 C76 1.346(14) .
C71 C72 1.408(14) .
C72 C73 1.384(13) .
C73 C74 1.358(13) .
C73 H73 0.9500 .
C74 C75 1.401(14) .
C74 C77 1.565(16) .
C75 C76 1.434(14) .
C75 H75 0.9500 .
C77 C78 1.483(19) .
C77 C79B 1.46(2) .
C77 C79A 1.51(2) .
C77 C80 1.55(3) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79A H79A 0.9800 .
C79A H79B 0.9800 .
C79A H79C 0.9800 .
C79B H79D 0.9800 .
C79B H79E 0.9800 .
C79B H79F 0.9800 .
C81 O10 1.259(11) .
C81 O9 1.266(11) .
C81 C82 1.500(13) .
C82 C87 1.373(11) .
C82 C83 1.395(11) .
C83 C84 1.374(11) .
C83 H83 0.9500 .
C84 C85 1.375(11) .
C84 C88 1.498(13) .
C85 C86 1.400(12) .
C85 H85 0.9500 .
C86 C87 1.371(11) .
C86 C89 1.469(13) .
C87 H87 0.9500 .
C88 O12 1.252(12) .
C88 O11 1.275(12) .
C89 C93 1.382(12) .
C89 C90 1.388(14) .
C90 C91 1.379(16) .
C90 H90 0.9500 .
C91 C92 1.383(16) .
C91 F2 1.383(15) .
C92 N1 1.295(13) .
C92 H92 0.9500 .
C93 N1 1.328(11) .
C93 H93 0.9500 .
C94 O16 1.254(10) .
C94 O15 1.259(10) .
C94 C95 1.515(12) .
C95 C100 1.346(11) .
C95 C96 1.374(11) .
C96 C97 1.408(12) .
C96 H96 0.9500 .
C97 C98 1.386(11) .
C97 C101 1.517(13) .
C98 C99 1.356(11) .
C98 H98 0.9500 .
C99 C100 1.422(11) .
C99 C102 1.485(12) .
C100 H100 0.9500 .
C101 O13 1.255(11) .
C101 O14 1.278(11) .
C102 C106 1.376(12) .
C102 C103 1.398(12) .
C103 N2 1.338(11) .
C103 H103 0.9500 .
C104 N2 1.332(11) .
C104 C105 1.383(13) .
C104 H104 0.9500 .
C105 F1 1.361(11) .
C105 C106 1.376(12) .
C106 H106 0.9500 .
C107 O21 1.258(12) .
C107 O22 1.267(12) .
C108 O19 1.250(13) .
C108 O20 1.275(12) .
N1 Co6 2.115(9) 2_656
N2 Co4 2.104(7) 2_656
