#------------------------------------------------------------------------------
#$Date: 2018-09-10 16:46:12 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104096.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_7104096
loop_
_publ_author_name
'Telfer, Shane G.'
'Kuroda, Reiko'
'Sato, Tomohiro'
_publ_section_title
;
 Stereoselective formation of dinuclear complexes with anomalous CD
 spectra
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1064
_journal_page_last               1065
_journal_paper_doi               10.1039/b301267k
_journal_year                    2003
_chemical_formula_sum            'C66 H87 Cl6 Co3 N11 O5'
_chemical_formula_weight         1503.96
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3742(7)
_cell_length_b                   22.3554(14)
_cell_length_c                   14.5873(9)
_cell_measurement_reflns_used    12913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.71
_cell_volume                     3589.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27064
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85978
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12913
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                12082
_reflns_number_total             12913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301267k.txt
_cod_data_source_block           Fig2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7104096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.01913(19) 0.89663(10) 0.80571(15) 0.0179(4) Uani 1 1 d . . .
C2 C -0.0346(2) 0.95024(12) 0.80731(18) 0.0200(5) Uani 1 1 d . . .
C3 C 0.0008(3) 1.00104(13) 0.76764(19) 0.0236(6) Uani 1 1 d . . .
H3 H -0.0392 1.0372 0.7690 0.028 Uiso 1 1 calc R . .
C4 C 0.0973(3) 0.99716(13) 0.72565(19) 0.0259(6) Uani 1 1 d . . .
H4 H 0.1243 1.0308 0.6996 0.031 Uiso 1 1 calc R . .
C5 C 0.1526(2) 0.94200(14) 0.72337(19) 0.0249(6) Uani 1 1 d . . .
H5 H 0.2166 0.9380 0.6948 0.030 Uiso 1 1 calc R . .
C6 C 0.1114(2) 0.89312(13) 0.76408(18) 0.0221(5) Uani 1 1 d . . .
H6 H 0.1491 0.8563 0.7626 0.026 Uiso 1 1 calc R . .
C7 C -0.1355(2) 0.95086(12) 0.85368(17) 0.0194(5) Uani 1 1 d . . .
H7 H -0.1828 0.9849 0.8521 0.023 Uiso 1 1 calc R . .
N8 N -0.15653(19) 0.90392(10) 0.89579(14) 0.0180(4) Uani 1 1 d . . .
C9 C -0.2593(2) 0.90102(13) 0.94084(18) 0.0205(5) Uani 1 1 d . . .
H9 H -0.2971 0.8618 0.9241 0.025 Uiso 1 1 calc R . .
C10 C -0.2098(3) 0.90070(14) 1.04955(19) 0.0254(6) Uani 1 1 d . . .
H10 H -0.1395 0.8738 1.0645 0.030 Uiso 1 1 calc R . .
C11 C -0.1660(3) 0.96184(15) 1.0894(2) 0.0334(7) Uani 1 1 d . . .
H11A H -0.1068 0.9767 1.0584 0.050 Uiso 1 1 calc R . .
H11B H -0.1298 0.9585 1.1562 0.050 Uiso 1 1 calc R . .
H11C H -0.2336 0.9889 1.0788 0.050 Uiso 1 1 calc R . .
C12 C -0.3039(3) 0.87528(18) 1.0976(2) 0.0407(8) Uani 1 1 d . . .
H12A H -0.3302 0.8367 1.0713 0.061 Uiso 1 1 calc R . .
H12B H -0.3723 0.9018 1.0875 0.061 Uiso 1 1 calc R . .
H12C H -0.2681 0.8713 1.1644 0.061 Uiso 1 1 calc R . .
C13 C -0.3584(2) 0.94664(13) 0.90446(19) 0.0239(6) Uani 1 1 d . . .
H13A H -0.4239 0.9414 0.9353 0.029 Uiso 1 1 calc R . .
H13B H -0.3264 0.9868 0.9172 0.029 Uiso 1 1 calc R . .
O14 O -0.40110(17) 0.93740(10) 0.80582(14) 0.0265(4) Uani 1 1 d . . .
C15 C -0.5052(2) 0.97174(13) 0.7662(2) 0.0255(6) Uani 1 1 d . . .
H15A H -0.4867 1.0139 0.7767 0.031 Uiso 1 1 calc R . .
H15B H -0.5694 0.9616 0.7963 0.031 Uiso 1 1 calc R . .
C16 C -0.5464(2) 0.95951(14) 0.6622(2) 0.0241(6) Uani 1 1 d . . .
C17 C -0.5352(3) 0.90398(15) 0.6242(2) 0.0299(6) Uani 1 1 d . A .
H17 H -0.5004 0.8727 0.6638 0.036 Uiso 1 1 calc R . .
C18 C -0.5757(3) 0.89449(19) 0.5270(3) 0.0449(9) Uani 1 1 d . . .
C19 C -0.6266(3) 0.9424(3) 0.4695(3) 0.0630(14) Uani 1 1 d . A .
H19 H -0.6541 0.9370 0.4044 0.076 Uiso 1 1 calc R . .
C20 C -0.6362(4) 0.9971(3) 0.5082(3) 0.0611(13) Uani 1 1 d . . .
H20 H -0.6700 1.0288 0.4691 0.073 Uiso 1 1 calc R A .
C21 C -0.5976(3) 1.00564(18) 0.6016(3) 0.0434(9) Uani 1 1 d . A .
H21 H -0.6051 1.0433 0.6266 0.052 Uiso 1 1 calc R . .
C22A C -0.5636(5) 0.8353(3) 0.4848(4) 0.084(2) Uani 0.70 1 d P A 1
H22A H -0.5997 0.8048 0.5163 0.101 Uiso 0.70 1 calc PR A 1
H22B H -0.6064 0.8355 0.4182 0.101 Uiso 0.70 1 calc PR A 1
O23A O -0.4503(2) 0.82311(14) 0.4936(2) 0.0263(6) Uiso 0.70 1 d P A 1
C24A C -0.4333(3) 0.77566(16) 0.4234(3) 0.0406(8) Uani 0.70 1 d P A 1
H24A H -0.4873 0.7420 0.4229 0.049 Uiso 0.70 1 calc PR A 1
H24B H -0.4484 0.7920 0.3599 0.049 Uiso 0.70 1 calc PR A 1
C22B C -0.5636(5) 0.8353(3) 0.4848(4) 0.084(2) Uani 0.30 1 d P A 2
H22C H -0.5487 0.8064 0.5360 0.101 Uiso 0.30 1 calc PR A 2
H22D H -0.6423 0.8256 0.4432 0.101 Uiso 0.30 1 calc PR A 2
O23B O -0.4729(6) 0.8243(4) 0.4310(5) 0.0329(15) Uiso 0.30 1 d P A 2
C24B C -0.4333(3) 0.77566(16) 0.4234(3) 0.0406(8) Uani 0.30 1 d P A 2
H24C H -0.4551 0.7668 0.3562 0.049 Uiso 0.30 1 calc PR A 2
H24D H -0.4797 0.7483 0.4522 0.049 Uiso 0.30 1 calc PR A 2
C25 C -0.3019(2) 0.75709(13) 0.45952(19) 0.0227(5) Uani 1 1 d . . .
H25 H -0.2558 0.7944 0.4740 0.027 Uiso 1 1 calc R A 1
C26 C -0.2454(3) 0.72337(14) 0.38911(19) 0.0265(6) Uani 1 1 d . A .
H26 H -0.1629 0.7119 0.4236 0.032 Uiso 1 1 calc R . .
C27 C -0.3126(3) 0.66615(17) 0.3523(2) 0.0427(8) Uani 1 1 d . . .
H27A H -0.3181 0.6413 0.4048 0.064 Uiso 1 1 calc R A .
H27B H -0.2694 0.6452 0.3136 0.064 Uiso 1 1 calc R . .
H27C H -0.3928 0.6757 0.3153 0.064 Uiso 1 1 calc R . .
C28 C -0.2336(3) 0.76431(17) 0.3087(2) 0.0390(8) Uani 1 1 d . . .
H28A H -0.1911 0.8001 0.3345 0.058 Uiso 1 1 calc R A .
H28B H -0.3130 0.7746 0.2709 0.058 Uiso 1 1 calc R . .
H28C H -0.1892 0.7441 0.2700 0.058 Uiso 1 1 calc R . .
N29 N -0.27591(19) 0.72318(10) 0.54943(15) 0.0197(5) Uani 1 1 d . A .
C30 C -0.3522(2) 0.68601(13) 0.5664(2) 0.0242(6) Uani 1 1 d . . .
H30 H -0.4269 0.6807 0.5230 0.029 Uiso 1 1 calc R A .
N31 N -0.21606(19) 0.66662(10) 0.71698(15) 0.0189(4) Uani 1 1 d . . .
C32 C -0.3218(2) 0.65149(13) 0.65505(19) 0.0231(5) Uani 1 1 d . A .
C33 C -0.3953(3) 0.60614(14) 0.6725(2) 0.0278(6) Uani 1 1 d . . .
H33 H -0.4677 0.5971 0.6284 0.033 Uiso 1 1 calc R A .
C34 C -0.3602(3) 0.57431(14) 0.7562(2) 0.0309(7) Uani 1 1 d . A .
H34 H -0.4069 0.5427 0.7688 0.037 Uiso 1 1 calc R . .
C35 C -0.2533(3) 0.59071(14) 0.8210(2) 0.0271(6) Uani 1 1 d . . .
H35 H -0.2283 0.5709 0.8788 0.033 Uiso 1 1 calc R A .
C36 C -0.1843(2) 0.63697(13) 0.79860(19) 0.0231(6) Uani 1 1 d . A .
H36 H -0.1129 0.6477 0.8424 0.028 Uiso 1 1 calc R . .
N41 N -0.0302(2) 0.78825(10) 0.58253(15) 0.0185(4) Uani 1 1 d . . .
C42 C 0.0480(2) 0.75779(12) 0.54394(18) 0.0196(5) Uani 1 1 d . A .
C43 C 0.1073(3) 0.78383(14) 0.4825(2) 0.0266(6) Uani 1 1 d . . .
H43 H 0.1612 0.7617 0.4576 0.032 Uiso 1 1 calc R A .
C44 C 0.0851(3) 0.84350(14) 0.4585(2) 0.0307(7) Uani 1 1 d . A .
H44 H 0.1235 0.8621 0.4169 0.037 Uiso 1 1 calc R . .
C45 C 0.0046(3) 0.87495(14) 0.4976(2) 0.0296(6) Uani 1 1 d . . .
H45 H -0.0121 0.9150 0.4826 0.036 Uiso 1 1 calc R A .
C46 C -0.0506(3) 0.84576(13) 0.55910(19) 0.0240(6) Uani 1 1 d . A .
H46 H -0.1042 0.8671 0.5854 0.029 Uiso 1 1 calc R . .
C47 C 0.0692(2) 0.69529(12) 0.57412(18) 0.0193(5) Uani 1 1 d . . .
H47 H 0.1276 0.6726 0.5554 0.023 Uiso 1 1 calc R A .
N48 N 0.00659(18) 0.67251(10) 0.62621(14) 0.0162(4) Uani 1 1 d . A .
C49 C 0.0309(2) 0.61179(12) 0.66618(18) 0.0183(5) Uani 1 1 d . . .
H49 H 0.0143 0.6135 0.7289 0.022 Uiso 1 1 calc R A .
C50 C -0.0606(2) 0.56704(12) 0.60892(18) 0.0211(5) Uani 1 1 d . A .
H50 H -0.1410 0.5858 0.5962 0.025 Uiso 1 1 calc R . .
C51 C -0.0368(3) 0.55155(13) 0.51354(19) 0.0284(6) Uani 1 1 d . . .
H51A H -0.0331 0.5877 0.4787 0.043 Uiso 1 1 calc R A .
H51B H -0.1013 0.5267 0.4783 0.043 Uiso 1 1 calc R . .
H51C H 0.0390 0.5306 0.5235 0.043 Uiso 1 1 calc R . .
C52 C -0.0657(3) 0.51030(13) 0.6660(2) 0.0290(6) Uani 1 1 d . . .
H52A H -0.1237 0.4831 0.6287 0.044 Uiso 1 1 calc R A .
H52B H -0.0895 0.5203 0.7227 0.044 Uiso 1 1 calc R . .
H52C H 0.0131 0.4918 0.6825 0.044 Uiso 1 1 calc R . .
C53 C 0.1622(2) 0.59119(13) 0.68330(19) 0.0219(5) Uani 1 1 d . A .
H53A H 0.1674 0.5481 0.6915 0.026 Uiso 1 1 calc R . .
H53B H 0.1942 0.6018 0.6298 0.026 Uiso 1 1 calc R . .
O54 O 0.22952(17) 0.62024(10) 0.76654(15) 0.0309(5) Uani 1 1 d . . .
C55 C 0.3527(3) 0.60210(16) 0.7901(2) 0.0321(7) Uani 1 1 d . A .
H55A H 0.3973 0.6251 0.7536 0.039 Uiso 1 1 calc R . .
H55B H 0.3582 0.5601 0.7746 0.039 Uiso 1 1 calc R . .
C56 C 0.4072(2) 0.61171(14) 0.8940(2) 0.0243(6) Uani 1 1 d . . .
C57 C 0.3848(2) 0.66358(13) 0.93964(19) 0.0225(5) Uani 1 1 d . A .
H57 H 0.3370 0.6937 0.9052 0.027 Uiso 1 1 calc R . .
C58 C 0.4340(2) 0.67055(13) 1.03703(18) 0.0204(5) Uani 1 1 d . . .
C59 C 0.5071(2) 0.62557(14) 1.0874(2) 0.0250(6) Uani 1 1 d . A .
H59 H 0.5393 0.6298 1.1523 0.030 Uiso 1 1 calc R . .
C60 C 0.5321(2) 0.57502(14) 1.0423(2) 0.0267(6) Uani 1 1 d . . .
H60 H 0.5827 0.5457 1.0764 0.032 Uiso 1 1 calc R A .
C61 C 0.4817(2) 0.56774(13) 0.9458(2) 0.0249(6) Uani 1 1 d . A .
H61 H 0.4980 0.5332 0.9157 0.030 Uiso 1 1 calc R . .
C62 C 0.4144(2) 0.72630(13) 1.08828(19) 0.0229(6) Uani 1 1 d . A .
H62A H 0.4006 0.7158 1.1492 0.027 Uiso 1 1 calc R . .
H62B H 0.4866 0.7512 1.0995 0.027 Uiso 1 1 calc R . .
O63 O 0.31364(16) 0.75858(8) 1.03471(13) 0.0209(4) Uani 1 1 d . . .
C64 C 0.3057(2) 0.81649(12) 1.07226(18) 0.0200(5) Uani 1 1 d . A .
H64A H 0.3806 0.8383 1.0763 0.024 Uiso 1 1 calc R . .
H64B H 0.2932 0.8134 1.1354 0.024 Uiso 1 1 calc R . .
C65 C 0.2002(2) 0.84919(12) 1.00768(18) 0.0181(5) Uani 1 1 d . . .
H65 H 0.2166 0.8498 0.9449 0.022 Uiso 1 1 calc R A .
C66 C 0.1893(2) 0.91489(12) 1.03561(19) 0.0209(5) Uani 1 1 d . A .
H66 H 0.1133 0.9303 0.9949 0.025 Uiso 1 1 calc R . .
C67 C 0.2915(3) 0.95204(14) 1.0159(2) 0.0324(7) Uani 1 1 d . . .
H67A H 0.2944 0.9465 0.9513 0.049 Uiso 1 1 calc R A .
H67B H 0.3673 0.9397 1.0574 0.049 Uiso 1 1 calc R . .
H67C H 0.2776 0.9935 1.0266 0.049 Uiso 1 1 calc R . .
C68 C 0.1810(3) 0.92193(14) 1.1381(2) 0.0303(7) Uani 1 1 d . . .
H68A H 0.1153 0.8979 1.1481 0.045 Uiso 1 1 calc R A .
H68B H 0.1665 0.9632 1.1501 0.045 Uiso 1 1 calc R . .
H68C H 0.2558 0.9092 1.1804 0.045 Uiso 1 1 calc R . .
N69 N 0.08156(18) 0.82012(10) 0.99553(14) 0.0163(4) Uani 1 1 d . A .
C70 C 0.0621(2) 0.78259(12) 1.05540(18) 0.0184(5) Uani 1 1 d . . .
H70 H 0.1223 0.7736 1.1098 0.022 Uiso 1 1 calc R A .
N71 N -0.13564(18) 0.76764(10) 0.95251(14) 0.0173(4) Uani 1 1 d . . .
C72 C -0.0574(2) 0.75368(12) 1.03677(17) 0.0182(5) Uani 1 1 d . A .
C73 C -0.0871(3) 0.71388(13) 1.10028(19) 0.0248(6) Uani 1 1 d . . .
H73 H -0.0323 0.7054 1.1578 0.030 Uiso 1 1 calc R A .
C74 C -0.2006(3) 0.68702(14) 1.0757(2) 0.0276(6) Uani 1 1 d . A .
H74 H -0.2226 0.6596 1.1165 0.033 Uiso 1 1 calc R . .
C75 C -0.2804(3) 0.70108(14) 0.9911(2) 0.0256(6) Uani 1 1 d . . .
H75 H -0.3572 0.6838 0.9739 0.031 Uiso 1 1 calc R A .
C76 C -0.2444(2) 0.74156(13) 0.93153(18) 0.0213(5) Uani 1 1 d . A .
H76 H -0.2988 0.7510 0.8742 0.026 Uiso 1 1 calc R . .
Co1 Co -0.06026(3) 0.826859(15) 0.86884(2) 0.01540(7) Uani 1 1 d . A .
Co2 Co -0.11669(3) 0.734284(15) 0.66565(2) 0.01705(8) Uani 1 1 d . A .
Cl1 Cl -0.22349(5) 0.81442(3) 0.72295(4) 0.02031(13) Uani 1 1 d . . .
Cl2 Cl 0.04538(5) 0.74531(3) 0.81090(4) 0.01902(12) Uani 1 1 d . . .
Co3 Co 0.22629(3) 0.659178(18) 0.33855(2) 0.02334(9) Uani 1 1 d . . .
Cl3 Cl 0.33190(6) 0.65116(4) 0.49481(5) 0.02878(15) Uani 1 1 d . . .
Cl4 Cl 0.02471(6) 0.64729(3) 0.32924(4) 0.02370(13) Uani 1 1 d . . .
Cl5 Cl 0.24759(7) 0.75409(4) 0.28933(5) 0.03272(17) Uani 1 1 d . . .
Cl6 Cl 0.29516(7) 0.59145(4) 0.24919(6) 0.0411(2) Uani 1 1 d . . .
N81 N -0.0446(3) 0.56144(14) 0.0166(2) 0.0395(7) Uani 1 1 d D . .
C82 C 0.0366(3) 0.58976(15) 0.0132(2) 0.0317(7) Uani 1 1 d D . .
C83 C 0.1413(3) 0.62530(17) 0.0081(3) 0.0443(9) Uani 1 1 d D . .
H83A H 0.1914 0.6319 0.0709 0.066 Uiso 1 1 calc R . .
H83B H 0.1147 0.6631 -0.0211 0.066 Uiso 1 1 calc R . .
H83C H 0.1873 0.6045 -0.0287 0.066 Uiso 1 1 calc R . .
N86 N 0.4360(4) 0.8305(2) 0.8719(3) 0.0723(12) Uani 1 1 d . . .
C87 C 0.4023(3) 0.80116(19) 0.8074(3) 0.0477(9) Uani 1 1 d . . .
C88 C 0.3495(5) 0.7654(2) 0.7263(3) 0.0682(13) Uani 1 1 d . . .
H88A H 0.2898 0.7392 0.7407 0.102 Uiso 1 1 calc R . .
H88B H 0.4117 0.7421 0.7093 0.102 Uiso 1 1 calc R . .
H88C H 0.3115 0.7910 0.6743 0.102 Uiso 1 1 calc R . .
N91 N 0.3349(13) 0.4710(4) 0.6257(6) 0.279(8) Uani 1 1 d D . .
C92 C 0.3174(8) 0.4764(3) 0.5479(6) 0.134(3) Uani 1 1 d D . .
C93 C 0.2924(4) 0.4820(2) 0.4474(4) 0.0720(14) Uani 1 1 d D . .
H93A H 0.2989 0.4434 0.4200 0.108 Uiso 1 1 calc R . .
H93B H 0.3499 0.5089 0.4314 0.108 Uiso 1 1 calc R . .
H93C H 0.2117 0.4973 0.4231 0.108 Uiso 1 1 calc R . .
O99W O 0.4863(12) 0.4092(9) 0.7347(11) 0.408(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C6 N1 C2 118.0(2) . . ?
C6 N1 Co1 128.32(19) . . ?
C2 N1 Co1 113.64(17) . . ?
N1 C2 C3 122.9(2) . . ?
N1 C2 C7 115.2(2) . . ?
C3 C2 C7 121.9(3) . . ?
C2 C3 C4 118.7(3) . . ?
C3 C4 C5 118.7(3) . . ?
C6 C5 C4 119.2(2) . . ?
N1 C6 C5 122.5(3) . . ?
N8 C7 C2 118.6(2) . . ?
C7 N8 C9 121.2(2) . . ?
C7 N8 Co1 114.26(17) . . ?
C9 N8 Co1 123.16(17) . . ?
N8 C9 C13 114.6(2) . . ?
N8 C9 C10 109.4(2) . . ?
C13 C9 C10 114.2(2) . . ?
C11 C10 C12 111.0(3) . . ?
C11 C10 C9 112.8(2) . . ?
C12 C10 C9 110.9(2) . . ?
O14 C13 C9 107.0(2) . . ?
C15 O14 C13 112.1(2) . . ?
O14 C15 C16 109.4(2) . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 122.3(3) . . ?
C21 C16 C15 118.9(3) . . ?
C16 C17 C18 120.4(3) . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 C22A 121.2(4) . . ?
C19 C18 C22A 120.3(4) . . ?
C20 C19 C18 120.3(3) . . ?
C21 C20 C19 120.7(4) . . ?
C20 C21 C16 121.4(4) . . ?
O23A C22A C18 110.1(3) . . ?
C22A O23A C24A 112.0(3) . . ?
C25 C24A O23A 103.9(3) . . ?
N29 C25 C24A 114.1(2) . . ?
N29 C25 C26 108.5(2) . . ?
C24A C25 C26 116.4(2) . . ?
C27 C26 C28 111.7(3) . . ?
C27 C26 C25 113.0(3) . . ?
C28 C26 C25 110.7(3) . . ?
C30 N29 C25 121.0(2) . . ?
C30 N29 Co2 113.62(18) . . ?
C25 N29 Co2 125.28(17) . . ?
N29 C30 C32 119.6(2) . . ?
C36 N31 C32 117.9(2) . . ?
C36 N31 Co2 128.26(18) . . ?
C32 N31 Co2 113.79(17) . . ?
N31 C32 C33 122.7(3) . . ?
N31 C32 C30 115.4(2) . . ?
C33 C32 C30 122.0(2) . . ?
C32 C33 C34 119.2(3) . . ?
C33 C34 C35 118.3(3) . . ?
C36 C35 C34 119.1(3) . . ?
N31 C36 C35 122.8(3) . . ?
C46 N41 C42 117.9(2) . . ?
C46 N41 Co2 128.23(19) . . ?
C42 N41 Co2 113.65(17) . . ?
N41 C42 C43 122.7(3) . . ?
N41 C42 C47 115.5(2) . . ?
C43 C42 C47 121.8(2) . . ?
C42 C43 C44 118.9(3) . . ?
C43 C44 C45 118.7(3) . . ?
C46 C45 C44 118.9(3) . . ?
N41 C46 C45 122.9(3) . . ?
N48 C47 C42 119.1(2) . . ?
C47 N48 C49 121.8(2) . . ?
C47 N48 Co2 113.87(18) . . ?
C49 N48 Co2 123.75(16) . . ?
N48 C49 C53 114.9(2) . . ?
N48 C49 C50 110.6(2) . . ?
C53 C49 C50 113.3(2) . . ?
C51 C50 C52 110.4(2) . . ?
C51 C50 C49 113.2(2) . . ?
C52 C50 C49 111.1(2) . . ?
O54 C53 C49 107.3(2) . . ?
C55 O54 C53 111.3(2) . . ?
O54 C55 C56 109.5(2) . . ?
C61 C56 C57 119.3(3) . . ?
C61 C56 C55 119.2(3) . . ?
C57 C56 C55 121.5(3) . . ?
C56 C57 C58 120.3(3) . . ?
C59 C58 C57 119.3(3) . . ?
C59 C58 C62 118.8(2) . . ?
C57 C58 C62 121.9(2) . . ?
C60 C59 C58 120.7(3) . . ?
C59 C60 C61 120.0(3) . . ?
C60 C61 C56 120.5(3) . . ?
O63 C62 C58 110.6(2) . . ?
C62 O63 C64 112.02(19) . . ?
O63 C64 C65 108.6(2) . . ?
N69 C65 C64 114.9(2) . . ?
N69 C65 C66 108.8(2) . . ?
C64 C65 C66 113.6(2) . . ?
C67 C66 C68 111.6(2) . . ?
C67 C66 C65 110.9(2) . . ?
C68 C66 C65 112.7(2) . . ?
C70 N69 C65 121.6(2) . . ?
C70 N69 Co1 114.73(17) . . ?
C65 N69 Co1 123.05(16) . . ?
N69 C70 C72 118.5(2) . . ?
C76 N71 C72 117.7(2) . . ?
C76 N71 Co1 128.88(17) . . ?
C72 N71 Co1 113.33(16) . . ?
N71 C72 C73 122.5(2) . . ?
N71 C72 C70 115.5(2) . . ?
C73 C72 C70 122.0(2) . . ?
C72 C73 C74 118.2(3) . . ?
C75 C74 C73 119.6(3) . . ?
C74 C75 C76 118.7(3) . . ?
N71 C76 C75 123.1(2) . . ?
N71 Co1 N1 169.88(8) . . ?
N71 Co1 N69 77.54(8) . . ?
N1 Co1 N69 96.68(8) . . ?
N71 Co1 N8 95.58(8) . . ?
N1 Co1 N8 77.34(8) . . ?
N69 Co1 N8 102.07(8) . . ?
N71 Co1 Cl2 92.22(6) . . ?
N1 Co1 Cl2 95.60(6) . . ?
N69 Co1 Cl2 85.22(6) . . ?
N8 Co1 Cl2 170.30(6) . . ?
N71 Co1 Cl1 95.78(6) . . ?
N1 Co1 Cl1 91.06(6) . . ?
N69 Co1 Cl1 169.45(6) . . ?
N8 Co1 Cl1 86.57(6) . . ?
Cl2 Co1 Cl1 86.91(2) . . ?
N41 Co2 N31 165.31(8) . . ?
N41 Co2 N48 77.53(8) . . ?
N31 Co2 N48 94.46(8) . . ?
N41 Co2 N29 91.98(8) . . ?
N31 Co2 N29 77.32(8) . . ?
N48 Co2 N29 100.99(8) . . ?
N41 Co2 Cl1 96.99(6) . . ?
N31 Co2 Cl1 92.69(6) . . ?
N48 Co2 Cl1 169.70(6) . . ?
N29 Co2 Cl1 87.81(6) . . ?
N41 Co2 Cl2 94.65(6) . . ?
N31 Co2 Cl2 96.76(6) . . ?
N48 Co2 Cl2 84.06(6) . . ?
N29 Co2 Cl2 172.41(6) . . ?
Cl1 Co2 Cl2 87.74(2) . . ?
Co2 Cl1 Co1 92.71(2) . . ?
Co2 Cl2 Co1 92.63(2) . . ?
Cl6 Co3 Cl5 111.27(3) . . ?
Cl6 Co3 Cl4 112.16(3) . . ?
Cl5 Co3 Cl4 106.03(3) . . ?
Cl6 Co3 Cl3 110.40(3) . . ?
Cl5 Co3 Cl3 108.37(3) . . ?
Cl4 Co3 Cl3 108.42(3) . . ?
N81 C82 C83 179.2(4) . . ?
N86 C87 C88 175.1(5) . . ?
N91 C92 C93 178.4(13) . . ?
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
N1 C6 1.341(3) . ?
N1 C2 1.348(3) . ?
N1 Co1 2.125(2) . ?
C2 C3 1.380(4) . ?
C2 C7 1.472(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.381(4) . ?
C7 N8 1.269(3) . ?
N8 C9 1.480(3) . ?
N8 Co1 2.130(2) . ?
C9 C13 1.513(4) . ?
C9 C10 1.543(4) . ?
C10 C11 1.519(4) . ?
C10 C12 1.529(4) . ?
C13 O14 1.413(3) . ?
O14 C15 1.407(3) . ?
C15 C16 1.496(4) . ?
C16 C17 1.378(4) . ?
C16 C21 1.386(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.393(7) . ?
C18 C22A 1.480(6) . ?
C19 C20 1.363(7) . ?
C20 C21 1.336(6) . ?
C22A O23A 1.291(6) . ?
O23A C24A 1.520(5) . ?
C24A C25 1.512(4) . ?
C25 N29 1.479(3) . ?
C25 C26 1.539(4) . ?
C26 C27 1.517(4) . ?
C26 C28 1.520(4) . ?
N29 C30 1.270(4) . ?
N29 Co2 2.160(2) . ?
C30 C32 1.470(4) . ?
N31 C36 1.330(3) . ?
N31 C32 1.352(3) . ?
N31 Co2 2.134(2) . ?
C32 C33 1.378(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.387(4) . ?
C35 C36 1.386(4) . ?
N41 C46 1.336(3) . ?
N41 C42 1.351(3) . ?
N41 Co2 2.120(2) . ?
C42 C43 1.379(4) . ?
C42 C47 1.467(4) . ?
C43 C44 1.386(4) . ?
C44 C45 1.386(5) . ?
C45 C46 1.382(4) . ?
C47 N48 1.272(3) . ?
N48 C49 1.476(3) . ?
N48 Co2 2.148(2) . ?
C49 C53 1.522(3) . ?
C49 C50 1.531(4) . ?
C50 C51 1.523(4) . ?
C50 C52 1.526(4) . ?
C53 O54 1.419(3) . ?
O54 C55 1.415(3) . ?
C55 C56 1.502(4) . ?
C56 C61 1.390(4) . ?
C56 C57 1.392(4) . ?
C57 C58 1.398(4) . ?
C58 C59 1.390(4) . ?
C58 C62 1.499(4) . ?
C59 C60 1.373(4) . ?
C60 C61 1.389(4) . ?
C62 O63 1.412(3) . ?
O63 C64 1.417(3) . ?
C64 C65 1.514(4) . ?
C65 N69 1.467(3) . ?
C65 C66 1.537(4) . ?
C66 C67 1.513(4) . ?
C66 C68 1.530(4) . ?
N69 C70 1.270(3) . ?
N69 Co1 2.129(2) . ?
C70 C72 1.468(3) . ?
N71 C76 1.331(3) . ?
N71 C72 1.359(3) . ?
N71 Co1 2.123(2) . ?
C72 C73 1.386(4) . ?
C73 C74 1.387(4) . ?
C74 C75 1.372(4) . ?
C75 C76 1.386(4) . ?
Co1 Cl2 2.4484(7) . ?
Co1 Cl1 2.4613(7) . ?
Co2 Cl1 2.4283(7) . ?
Co2 Cl2 2.4446(7) . ?
Co3 Cl6 2.2629(9) . ?
Co3 Cl5 2.2724(9) . ?
Co3 Cl4 2.2778(7) . ?
Co3 Cl3 2.2996(7) . ?
N81 C82 1.132(4) . ?
C82 C83 1.449(4) . ?
N86 C87 1.132(5) . ?
C87 C88 1.428(6) . ?
N91 C92 1.107(9) . ?
C92 C93 1.428(8) . ?
