#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:36:24 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317336.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_4317336
loop_
_publ_author_name
'Zhan Zhang'
'David Dolphin'
_publ_contact_author_address
;Department of Chemistry,

University of British Columbia,

2036 Main Mall, Vancouver

BC V6T1Z1 Canada

;
_publ_contact_author_email       david.dolphin@ubc.ca
_publ_contact_author_fax         1-604-822-9678
_publ_contact_author_name        'David Dolphin'
_publ_contact_author_phone       1-604-822-4571
_publ_section_title
;
 Synthesis of Triple-Stranded Complexes Using Bis(dipyrromethene) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11550
_journal_page_last               11555
_journal_paper_doi               10.1021/ic101694z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C96.25 H72.75 Cl6.75 Co2 N12'
_chemical_formula_weight         1754.56
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.713(3)
_cell_length_b                   16.7108(19)
_cell_length_c                   24.847(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.17
_cell_volume                     8456.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            152401
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;

;
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         25894
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+3.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                18951
_reflns_number_total             25894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101694z_si_001_1.cif
_cod_data_source_block           Co-Helicate
_cod_original_cell_volume        8456.1(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4317336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.85142(12) 0.08795(13) 0.70163(11) 0.0248(4) Uani 1 1 d . . .
H1 H 0.8867 0.0619 0.6981 0.030 Uiso 1 1 calc R . .
C2 C 0.80216(12) 0.04792(14) 0.71169(11) 0.0268(5) Uani 1 1 d . . .
H2 H 0.7983 -0.0081 0.7157 0.032 Uiso 1 1 calc R . .
C3 C 0.76097(11) 0.10645(13) 0.71446(10) 0.0233(4) Uani 1 1 d . . .
H3 H 0.7234 0.0986 0.7214 0.028 Uiso 1 1 calc R . .
C4 C 0.78515(10) 0.18096(12) 0.70503(9) 0.0189(4) Uani 1 1 d . . .
C5 C 0.75925(10) 0.25745(13) 0.70473(9) 0.0190(4) Uani 1 1 d . . .
C6 C 0.78603(9) 0.32869(12) 0.69672(9) 0.0167(4) Uani 1 1 d . . .
C7 C 0.76005(10) 0.40772(12) 0.69231(9) 0.0190(4) Uani 1 1 d . . .
H7 H 0.7219 0.4221 0.6967 0.023 Uiso 1 1 calc R . .
C8 C 0.80014(10) 0.45907(12) 0.68055(9) 0.0168(4) Uani 1 1 d . . .
C9 C 0.84970(10) 0.41047(12) 0.67746(9) 0.0175(4) Uani 1 1 d . . .
H9 H 0.8844 0.4305 0.6697 0.021 Uiso 1 1 calc R . .
C10 C 0.79475(11) 0.54838(12) 0.67340(9) 0.0200(4) Uani 1 1 d . . .
H10A H 0.8256 0.5735 0.7116 0.024 Uiso 1 1 calc R . .
H10B H 0.7498 0.5648 0.6654 0.024 Uiso 1 1 calc R . .
C11 C 0.78175(9) 0.55127(12) 0.56344(9) 0.0167(3) Uani 1 1 d . . .
H11 H 0.7522 0.5074 0.5489 0.020 Uiso 1 1 calc R . .
C12 C 0.80924(10) 0.57955(11) 0.62372(9) 0.0171(4) Uani 1 1 d . . .
C13 C 0.84842(10) 0.64283(12) 0.62600(9) 0.0197(4) Uani 1 1 d . . .
H13 H 0.8736 0.6745 0.6603 0.024 Uiso 1 1 calc R . .
C14 C 0.84469(10) 0.65282(12) 0.56749(9) 0.0176(4) Uani 1 1 d . . .
C15 C 0.87546(10) 0.71129(12) 0.54888(9) 0.0184(4) Uani 1 1 d . . .
C16 C 0.86940(10) 0.71913(12) 0.49068(9) 0.0179(4) Uani 1 1 d . . .
C17 C 0.90249(11) 0.77570(13) 0.47050(10) 0.0214(4) Uani 1 1 d . . .
H17 H 0.9320 0.8164 0.4937 0.026 Uiso 1 1 calc R . .
C18 C 0.88303(11) 0.75944(13) 0.41051(10) 0.0224(4) Uani 1 1 d . . .
H18 H 0.8966 0.7868 0.3844 0.027 Uiso 1 1 calc R . .
C19 C 0.83924(10) 0.69447(12) 0.39567(9) 0.0187(4) Uani 1 1 d . . .
H19 H 0.8186 0.6707 0.3570 0.022 Uiso 1 1 calc R . .
C20 C 0.69799(11) 0.26276(14) 0.71256(12) 0.0272(5) Uani 1 1 d . . .
C21 C 0.69728(15) 0.30501(16) 0.76062(14) 0.0384(7) Uani 1 1 d . . .
H21 H 0.7361 0.3294 0.7897 0.046 Uiso 1 1 calc R . .
C22 C 0.63804(19) 0.3109(2) 0.76521(19) 0.0588(11) Uani 1 1 d . . .
H22 H 0.6371 0.3398 0.7977 0.071 Uiso 1 1 calc R . .
C23 C 0.58172(19) 0.2758(2) 0.7240(2) 0.0681(13) Uani 1 1 d . . .
H23 H 0.5419 0.2812 0.7275 0.082 Uiso 1 1 calc R . .
C24 C 0.58307(15) 0.2334(2) 0.6782(2) 0.0614(11) Uani 1 1 d . . .
H24 H 0.5442 0.2080 0.6500 0.074 Uiso 1 1 calc R . .
C25 C 0.64129(13) 0.22633(17) 0.67169(16) 0.0408(7) Uani 1 1 d . . .
H25 H 0.6416 0.1966 0.6392 0.049 Uiso 1 1 calc R . .
C26 C 0.91733(11) 0.77020(13) 0.59533(10) 0.0220(4) Uani 1 1 d . . .
C27 C 0.97486(12) 0.74607(14) 0.64426(11) 0.0276(5) Uani 1 1 d . . .
H27 H 0.9887 0.6919 0.6474 0.033 Uiso 1 1 calc R . .
C28 C 1.01214(13) 0.80050(16) 0.68848(12) 0.0329(5) Uani 1 1 d . . .
H28 H 1.0514 0.7836 0.7216 0.039 Uiso 1 1 calc R . .
C29 C 0.99187(14) 0.87975(16) 0.68417(12) 0.0346(6) Uani 1 1 d . . .
H29 H 1.0170 0.9169 0.7147 0.041 Uiso 1 1 calc R . .
C30 C 0.93556(14) 0.90428(14) 0.63585(12) 0.0322(5) Uani 1 1 d . . .
H30 H 0.9221 0.9586 0.6328 0.039 Uiso 1 1 calc R . .
C31 C 0.89782(12) 0.84988(13) 0.59103(11) 0.0265(4) Uani 1 1 d . . .
H31 H 0.8589 0.8673 0.5577 0.032 Uiso 1 1 calc R . .
C32 C 0.93641(11) 0.23692(15) 0.81125(10) 0.0271(5) Uani 1 1 d . . .
H32 H 0.8969 0.2114 0.8060 0.032 Uiso 1 1 calc R . .
C33 C 0.98942(12) 0.25467(18) 0.86748(11) 0.0342(6) Uani 1 1 d . . .
H33 H 0.9919 0.2437 0.9059 0.041 Uiso 1 1 calc R . .
C34 C 1.03665(11) 0.29093(16) 0.85552(10) 0.0283(5) Uani 1 1 d . . .
H34 H 1.0782 0.3097 0.8843 0.034 Uiso 1 1 calc R . .
C35 C 1.01180(10) 0.29503(14) 0.79237(9) 0.0210(4) Uani 1 1 d . . .
C36 C 1.04377(9) 0.32585(13) 0.75963(9) 0.0194(4) Uani 1 1 d . . .
C37 C 1.01457(9) 0.33481(12) 0.69781(9) 0.0164(3) Uani 1 1 d . . .
C38 C 1.04256(9) 0.36921(12) 0.66174(9) 0.0167(4) Uani 1 1 d . . .
H38 H 1.0868 0.3858 0.6752 0.020 Uiso 1 1 calc R . .
C39 C 0.99359(9) 0.37382(11) 0.60394(8) 0.0142(3) Uani 1 1 d . . .
C40 C 0.93659(9) 0.34165(11) 0.60579(8) 0.0142(3) Uani 1 1 d . . .
H40 H 0.8950 0.3379 0.5719 0.017 Uiso 1 1 calc R . .
C41 C 0.99877(9) 0.40170(12) 0.54884(8) 0.0147(3) Uani 1 1 d . . .
H41A H 1.0135 0.3563 0.5322 0.018 Uiso 1 1 calc R . .
H41B H 1.0329 0.4438 0.5605 0.018 Uiso 1 1 calc R . .
C42 C 0.89514(9) 0.49355(12) 0.50759(8) 0.0148(3) Uani 1 1 d . . .
H42 H 0.9030 0.5171 0.5450 0.018 Uiso 1 1 calc R . .
C43 C 0.93589(9) 0.43420(11) 0.50050(8) 0.0139(3) Uani 1 1 d . . .
C44 C 0.90738(9) 0.41620(11) 0.44019(9) 0.0155(3) Uani 1 1 d . . .
H44 H 0.9225 0.3775 0.4211 0.019 Uiso 1 1 calc R . .
C45 C 0.85113(9) 0.46606(12) 0.41157(8) 0.0151(3) Uani 1 1 d . . .
C46 C 0.80950(9) 0.47233(12) 0.35005(9) 0.0173(4) Uani 1 1 d . . .
C47 C 0.75627(9) 0.52429(12) 0.32479(9) 0.0182(4) Uani 1 1 d . . .
C48 C 0.71727(10) 0.53917(14) 0.26259(9) 0.0232(4) Uani 1 1 d . . .
H48 H 0.7211 0.5132 0.2303 0.028 Uiso 1 1 calc R . .
C49 C 0.67302(11) 0.59819(15) 0.25792(10) 0.0257(4) Uani 1 1 d . . .
H49 H 0.6406 0.6209 0.2220 0.031 Uiso 1 1 calc R . .
C50 C 0.68532(10) 0.61823(14) 0.31693(9) 0.0234(4) Uani 1 1 d . . .
H50 H 0.6612 0.6570 0.3269 0.028 Uiso 1 1 calc R . .
C51 C 1.11412(10) 0.35042(15) 0.79321(9) 0.0256(5) Uani 1 1 d . . .
C52 C 1.13089(15) 0.4227(2) 0.82252(16) 0.0527(9) Uani 1 1 d . . .
H52 H 1.0976 0.4572 0.8224 0.063 Uiso 1 1 calc R . .
C53 C 1.19686(16) 0.4456(2) 0.85253(17) 0.0625(10) Uani 1 1 d . . .
H53 H 1.2083 0.4961 0.8720 0.075 Uiso 1 1 calc R . .
C54 C 1.24483(13) 0.3953(2) 0.85379(12) 0.0492(9) Uani 1 1 d . . .
H54 H 1.2896 0.4103 0.8751 0.059 Uiso 1 1 calc R . .
C55 C 1.22896(13) 0.3245(2) 0.82507(15) 0.0510(8) Uani 1 1 d . . .
H55 H 1.2625 0.2901 0.8256 0.061 Uiso 1 1 calc R . .
C56 C 1.16290(12) 0.3015(2) 0.79442(13) 0.0425(7) Uani 1 1 d . . .
H56 H 1.1520 0.2514 0.7743 0.051 Uiso 1 1 calc R . .
C57 C 0.82455(11) 0.42250(12) 0.30793(9) 0.0231(4) Uani 1 1 d . . .
C58 C 0.77841(14) 0.36872(16) 0.26908(12) 0.0392(6) Uani 1 1 d . . .
H58 H 0.7380 0.3609 0.2710 0.047 Uiso 1 1 calc R . .
C59 C 0.7918(2) 0.32616(19) 0.22707(14) 0.0590(11) Uani 1 1 d . . .
H59 H 0.7604 0.2892 0.2008 0.071 Uiso 1 1 calc R . .
C60 C 0.8499(2) 0.3376(2) 0.22373(13) 0.0546(9) Uani 1 1 d . . .
H60 H 0.8582 0.3091 0.1947 0.066 Uiso 1 1 calc R . .
C61 C 0.89621(18) 0.38983(17) 0.26203(13) 0.0446(7) Uani 1 1 d . . .
H61 H 0.9365 0.3971 0.2598 0.054 Uiso 1 1 calc R . .
C62 C 0.88370(14) 0.43201(14) 0.30420(11) 0.0299(5) Uani 1 1 d . . .
H62 H 0.9159 0.4678 0.3308 0.036 Uiso 1 1 calc R . .
C63 C 1.00677(10) 0.13372(13) 0.72586(10) 0.0221(4) Uani 1 1 d . . .
H63 H 1.0161 0.1409 0.7668 0.026 Uiso 1 1 calc R . .
C64 C 1.04718(11) 0.09074(13) 0.70610(11) 0.0252(4) Uani 1 1 d . . .
H64 H 1.0872 0.0643 0.7305 0.030 Uiso 1 1 calc R . .
C65 C 1.01689(10) 0.09482(13) 0.64440(11) 0.0233(4) Uani 1 1 d . . .
H65 H 1.0326 0.0725 0.6180 0.028 Uiso 1 1 calc R . .
C66 C 0.95779(10) 0.13871(12) 0.62752(10) 0.0195(4) Uani 1 1 d . . .
C67 C 0.90911(10) 0.15317(12) 0.56953(10) 0.0199(4) Uani 1 1 d . . .
C68 C 0.85085(9) 0.19461(12) 0.55551(9) 0.0177(4) Uani 1 1 d . . .
C69 C 0.79798(10) 0.20622(13) 0.49789(9) 0.0196(4) Uani 1 1 d . . .
H69 H 0.7953 0.1862 0.4611 0.024 Uiso 1 1 calc R . .
C70 C 0.75134(10) 0.25162(12) 0.50475(9) 0.0186(4) Uani 1 1 d . . .
C71 C 0.77723(9) 0.26747(12) 0.56733(9) 0.0178(4) Uani 1 1 d . . .
H71 H 0.7554 0.2983 0.5852 0.021 Uiso 1 1 calc R . .
C72 C 0.68678(10) 0.28008(13) 0.45722(10) 0.0206(4) Uani 1 1 d . . .
H72A H 0.6515 0.2631 0.4679 0.025 Uiso 1 1 calc R . .
H72B H 0.6786 0.2542 0.4187 0.025 Uiso 1 1 calc R . .
C73 C 0.73516(9) 0.41885(12) 0.45052(9) 0.0187(4) Uani 1 1 d . . .
H73 H 0.7772 0.3997 0.4572 0.022 Uiso 1 1 calc R . .
C74 C 0.68346(9) 0.36912(13) 0.44894(9) 0.0195(4) Uani 1 1 d . . .
C75 C 0.63180(10) 0.41939(14) 0.43845(10) 0.0226(4) Uani 1 1 d . . .
H75 H 0.5901 0.4042 0.4353 0.027 Uiso 1 1 calc R . .
C76 C 0.65204(9) 0.49881(13) 0.43309(9) 0.0202(4) Uani 1 1 d . . .
C77 C 0.61653(10) 0.56868(14) 0.42487(10) 0.0225(4) Uani 1 1 d . . .
C78 C 0.64089(10) 0.64637(14) 0.42490(10) 0.0224(4) Uani 1 1 d . . .
C79 C 0.60580(12) 0.71911(15) 0.41387(12) 0.0303(5) Uani 1 1 d . . .
H79 H 0.5608 0.7253 0.4048 0.036 Uiso 1 1 calc R . .
C80 C 0.64945(12) 0.77984(15) 0.41875(12) 0.0314(5) Uani 1 1 d . . .
H80 H 0.6405 0.8356 0.4143 0.038 Uiso 1 1 calc R . .
C81 C 0.70988(11) 0.74234(13) 0.43170(11) 0.0251(4) Uani 1 1 d . . .
H81 H 0.7487 0.7700 0.4372 0.030 Uiso 1 1 calc R . .
C82 C 0.91782(10) 0.12321(14) 0.51683(10) 0.0220(4) Uani 1 1 d . . .
C83 C 0.92503(13) 0.17905(16) 0.47786(12) 0.0341(6) Uani 1 1 d . . .
H83 H 0.9267 0.2346 0.4864 0.041 Uiso 1 1 calc R . .
C84 C 0.92976(13) 0.15286(17) 0.42696(12) 0.0351(6) Uani 1 1 d . . .
H84 H 0.9355 0.1905 0.4010 0.042 Uiso 1 1 calc R . .
C85 C 0.92614(11) 0.07182(16) 0.41387(10) 0.0288(5) Uani 1 1 d . . .
H85 H 0.9291 0.0540 0.3788 0.035 Uiso 1 1 calc R . .
C86 C 0.91823(15) 0.01713(16) 0.45162(11) 0.0365(6) Uani 1 1 d . . .
H86 H 0.9156 -0.0383 0.4424 0.044 Uiso 1 1 calc R . .
C87 C 0.91403(13) 0.04258(15) 0.50302(11) 0.0313(5) Uani 1 1 d . . .
H87 H 0.9085 0.0045 0.5288 0.038 Uiso 1 1 calc R . .
C88 C 0.54728(10) 0.56162(15) 0.41689(11) 0.0282(5) Uani 1 1 d . . .
C89 C 0.53017(12) 0.59549(17) 0.45941(13) 0.0349(6) Uani 1 1 d . . .
H89 H 0.5619 0.6246 0.4923 0.042 Uiso 1 1 calc R . .
C90 C 0.46648(14) 0.5866(2) 0.45369(16) 0.0477(8) Uani 1 1 d . . .
H90 H 0.4551 0.6097 0.4827 0.057 Uiso 1 1 calc R . .
C91 C 0.42049(13) 0.5448(2) 0.40636(17) 0.0535(9) Uani 1 1 d . . .
H91 H 0.3773 0.5387 0.4028 0.064 Uiso 1 1 calc R . .
C92 C 0.43655(13) 0.5115(2) 0.36401(16) 0.0539(9) Uani 1 1 d . . .
H92 H 0.4043 0.4829 0.3311 0.065 Uiso 1 1 calc R . .
C93 C 0.50082(12) 0.51965(19) 0.36925(13) 0.0405(6) Uani 1 1 d . . .
H93 H 0.5119 0.4963 0.3401 0.049 Uiso 1 1 calc R . .
C95 C 0.5229(5) 0.8771(5) 0.5056(4) 0.074(3) Uani 0.373(3) 1 d PD A 1
H95A H 0.5554 0.8675 0.5476 0.089 Uiso 0.373(3) 1 calc PR A 1
H95B H 0.4883 0.9120 0.5066 0.089 Uiso 0.373(3) 1 calc PR A 1
N1 N 0.84173(9) 0.16726(10) 0.69773(8) 0.0198(3) Uani 1 1 d . . .
N2 N 0.84195(8) 0.33328(10) 0.68675(7) 0.0156(3) Uani 1 1 d . . .
N3 N 0.80266(8) 0.59399(10) 0.52985(7) 0.0155(3) Uani 1 1 d . . .
N4 N 0.83026(8) 0.67031(10) 0.44304(7) 0.0165(3) Uani 1 1 d . . .
N5 N 0.94964(8) 0.26109(11) 0.76629(8) 0.0190(3) Uani 1 1 d . . .
N6 N 0.94849(7) 0.31730(10) 0.66081(7) 0.0144(3) Uani 1 1 d . . .
N7 N 0.84434(8) 0.51229(10) 0.45525(7) 0.0147(3) Uani 1 1 d . . .
N8 N 0.73558(8) 0.57555(11) 0.35735(8) 0.0185(3) Uani 1 1 d . . .
N9 N 0.95360(8) 0.16299(10) 0.67947(8) 0.0183(3) Uani 1 1 d . . .
N10 N 0.83609(8) 0.23356(10) 0.59788(8) 0.0160(3) Uani 1 1 d . . .
N11 N 0.71727(8) 0.49566(11) 0.44139(7) 0.0175(3) Uani 1 1 d . . .
N12 N 0.70544(8) 0.66241(11) 0.43520(8) 0.0197(3) Uani 1 1 d . . .
Co1 Co 0.894541(12) 0.245807(16) 0.681937(12) 0.01486(7) Uani 1 1 d . . .
Co2 Co 0.772783(12) 0.584955(16) 0.443775(12) 0.01485(7) Uani 1 1 d . . .
C94 C 0.6964(9) 0.7443(4) 0.5685(8) 0.043(3) Uani 0.452(7) 1 d PD B 1
H94A H 0.6633 0.7432 0.5259 0.051 Uiso 0.452(7) 1 calc PR B 1
H94B H 0.7303 0.7040 0.5732 0.051 Uiso 0.452(7) 1 calc PR B 1
Cl1 Cl 0.73281(19) 0.83643(18) 0.58296(13) 0.0613(11) Uani 0.452(7) 1 d PD B 1
Cl2 Cl 0.6589(3) 0.7150(3) 0.6112(3) 0.0705(14) Uani 0.452(7) 1 d PD B 1
Cl3 Cl 0.48884(13) 0.78981(13) 0.47579(9) 0.0544(7) Uani 0.373(3) 1 d PD A 1
Cl4 Cl 0.56143(18) 0.92835(18) 0.4701(2) 0.0899(13) Uani 0.373(3) 1 d PD A 1
C97 C 0.7223(3) 1.0552(4) 0.5527(3) 0.037(2) Uani 0.509(6) 1 d PD C 1
H97A H 0.7450 1.1071 0.5667 0.045 Uiso 0.509(6) 1 calc PR C 1
H97B H 0.7200 1.0286 0.5873 0.045 Uiso 0.509(6) 1 calc PR C 1
Cl7 Cl 0.7663(2) 0.9975(3) 0.5278(3) 0.144(2) Uani 0.509(6) 1 d PD C 1
Cl8 Cl 0.64387(14) 1.0723(4) 0.4979(2) 0.150(3) Uani 0.509(6) 1 d PD C 1
C94B C 0.6960(9) 0.7443(4) 0.5774(9) 0.071(4) Uani 0.548(7) 1 d PD B 2
H94C H 0.6838 0.7263 0.5359 0.085 Uiso 0.548(7) 1 calc PR B 2
H94D H 0.7437 0.7347 0.6013 0.085 Uiso 0.548(7) 1 calc PR B 2
Cl1B Cl 0.6814(4) 0.84455(16) 0.57659(14) 0.150(3) Uani 0.548(7) 1 d PD B 2
Cl2B Cl 0.65444(15) 0.6880(3) 0.60636(16) 0.0599(10) Uani 0.548(7) 1 d PD B 2
C97B C 0.7185(6) 1.0603(10) 0.5523(5) 0.101(6) Uani 0.491(6) 1 d PD C 2
H97C H 0.7570 1.0956 0.5731 0.122 Uiso 0.491(6) 1 calc PR C 2
H97D H 0.7213 1.0175 0.5808 0.122 Uiso 0.491(6) 1 calc PR C 2
Cl7B Cl 0.7260(5) 1.0168(3) 0.4942(3) 0.180(4) Uani 0.491(6) 1 d PD C 2
Cl8B Cl 0.6494(2) 1.1156(2) 0.5375(2) 0.1101(14) Uani 0.491(6) 1 d PD C 2
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'
Co Co 0.3494 0.9721 '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'
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
N1 C1 C2 111.24(19) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 106.30(19) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.06(18) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 123.81(18) . . ?
N1 C4 C3 108.87(18) . . ?
C5 C4 C3 127.30(18) . . ?
C6 C5 C4 124.79(17) . . ?
C6 C5 C20 117.42(18) . . ?
C4 C5 C20 117.79(18) . . ?
C5 C6 N2 124.12(17) . . ?
C5 C6 C7 127.55(17) . . ?
N2 C6 C7 108.16(16) . . ?
C8 C7 C6 107.65(17) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 105.71(17) . . ?
C7 C8 C10 128.26(18) . . ?
C9 C8 C10 126.02(17) . . ?
N2 C9 C8 112.05(17) . . ?
N2 C9 H9 124.0 . . ?
C8 C9 H9 124.0 . . ?
C8 C10 C12 113.91(16) . . ?
C8 C10 H10A 108.8 . . ?
C12 C10 H10A 108.8 . . ?
C8 C10 H10B 108.8 . . ?
C12 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C12 111.61(17) . . ?
N3 C11 H11 124.2 . . ?
C12 C11 H11 124.2 . . ?
C13 C12 C11 105.94(17) . . ?
C13 C12 C10 127.50(19) . . ?
C11 C12 C10 126.49(18) . . ?
C12 C13 C14 107.70(18) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C15 C14 N3 124.33(18) . . ?
C15 C14 C13 127.38(19) . . ?
N3 C14 C13 108.27(17) . . ?
C14 C15 C16 125.11(19) . . ?
C14 C15 C26 116.53(18) . . ?
C16 C15 C26 118.36(18) . . ?
N4 C16 C15 124.07(18) . . ?
N4 C16 C17 109.11(17) . . ?
C15 C16 C17 126.8(2) . . ?
C18 C17 C16 106.36(19) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 106.61(18) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N4 C19 C18 111.49(19) . . ?
N4 C19 H19 124.3 . . ?
C18 C19 H19 124.3 . . ?
C25 C20 C21 119.6(2) . . ?
C25 C20 C5 119.9(2) . . ?
C21 C20 C5 120.5(2) . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 119.8(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C31 C26 C27 119.2(2) . . ?
C31 C26 C15 119.9(2) . . ?
C27 C26 C15 120.9(2) . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 119.9(2) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
N5 C32 C33 110.7(2) . . ?
N5 C32 H32 124.7 . . ?
C33 C32 H32 124.7 . . ?
C34 C33 C32 106.5(2) . . ?
C34 C33 H33 126.8 . . ?
C32 C33 H33 126.8 . . ?
C33 C34 C35 107.1(2) . . ?
C33 C34 H34 126.4 . . ?
C35 C34 H34 126.4 . . ?
N5 C35 C36 123.96(18) . . ?
N5 C35 C34 108.80(18) . . ?
C36 C35 C34 127.2(2) . . ?
C37 C36 C35 124.38(19) . . ?
C37 C36 C51 117.23(17) . . ?
C35 C36 C51 118.39(18) . . ?
C36 C37 N6 123.58(17) . . ?
C36 C37 C38 127.68(18) . . ?
N6 C37 C38 108.50(16) . . ?
C39 C38 C37 107.38(16) . . ?
C39 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
C38 C39 C40 105.80(16) . . ?
C38 C39 C41 128.09(16) . . ?
C40 C39 C41 126.01(17) . . ?
N6 C40 C39 111.97(16) . . ?
N6 C40 H40 124.0 . . ?
C39 C40 H40 124.0 . . ?
C39 C41 C43 114.27(15) . . ?
C39 C41 H41A 108.7 . . ?
C43 C41 H41A 108.7 . . ?
C39 C41 H41B 108.7 . . ?
C43 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N7 C42 C43 111.82(16) . . ?
N7 C42 H42 124.1 . . ?
C43 C42 H42 124.1 . . ?
C44 C43 C42 105.63(16) . . ?
C44 C43 C41 127.83(17) . . ?
C42 C43 C41 126.47(17) . . ?
C43 C44 C45 107.53(16) . . ?
C43 C44 H44 126.2 . . ?
C45 C44 H44 126.2 . . ?
N7 C45 C46 123.63(17) . . ?
N7 C45 C44 108.62(16) . . ?
C46 C45 C44 127.71(18) . . ?
C47 C46 C45 124.81(18) . . ?
C47 C46 C57 117.07(17) . . ?
C45 C46 C57 118.07(18) . . ?
C46 C47 N8 124.74(18) . . ?
C46 C47 C48 126.73(19) . . ?
N8 C47 C48 108.36(18) . . ?
C49 C48 C47 107.30(19) . . ?
C49 C48 H48 126.3 . . ?
C47 C48 H48 126.3 . . ?
C48 C49 C50 106.39(19) . . ?
C48 C49 H49 126.8 . . ?
C50 C49 H49 126.8 . . ?
N8 C50 C49 111.3(2) . . ?
N8 C50 H50 124.3 . . ?
C49 C50 H50 124.3 . . ?
C56 C51 C52 118.8(2) . . ?
C56 C51 C36 120.3(2) . . ?
C52 C51 C36 120.9(2) . . ?
C51 C52 C53 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.7(3) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C62 118.6(2) . . ?
C58 C57 C46 120.7(2) . . ?
C62 C57 C46 120.63(19) . . ?
C57 C58 C59 119.9(3) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 120.6(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 119.6(3) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C57 121.0(3) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
N9 C63 C64 111.3(2) . . ?
N9 C63 H63 124.4 . . ?
C64 C63 H63 124.4 . . ?
C65 C64 C63 106.29(19) . . ?
C65 C64 H64 126.9 . . ?
C63 C64 H64 126.9 . . ?
C64 C65 C66 107.20(18) . . ?
C64 C65 H65 126.4 . . ?
C66 C65 H65 126.4 . . ?
C67 C66 N9 123.88(18) . . ?
C67 C66 C65 127.43(19) . . ?
N9 C66 C65 108.62(19) . . ?
C68 C67 C66 125.06(19) . . ?
C68 C67 C82 115.26(19) . . ?
C66 C67 C82 119.68(18) . . ?
C67 C68 N10 124.09(19) . . ?
C67 C68 C69 127.34(19) . . ?
N10 C68 C69 108.57(17) . . ?
C70 C69 C68 107.79(18) . . ?
C70 C69 H69 126.1 . . ?
C68 C69 H69 126.1 . . ?
C69 C70 C71 105.67(18) . . ?
C69 C70 C72 128.16(19) . . ?
C71 C70 C72 126.17(18) . . ?
N10 C71 C70 111.56(17) . . ?
N10 C71 H71 124.2 . . ?
C70 C71 H71 124.2 . . ?
C70 C72 C74 113.33(17) . . ?
C70 C72 H72A 108.9 . . ?
C74 C72 H72A 108.9 . . ?
C70 C72 H72B 108.9 . . ?
C74 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
N11 C73 C74 111.78(17) . . ?
N11 C73 H73 124.1 . . ?
C74 C73 H73 124.1 . . ?
C75 C74 C73 105.86(19) . . ?
C75 C74 C72 128.39(18) . . ?
C73 C74 C72 125.76(18) . . ?
C74 C75 C76 107.64(18) . . ?
C74 C75 H75 126.2 . . ?
C76 C75 H75 126.2 . . ?
C77 C76 N11 124.22(19) . . ?
C77 C76 C75 127.40(18) . . ?
N11 C76 C75 108.27(18) . . ?
C76 C77 C78 125.05(19) . . ?
C76 C77 C88 117.5(2) . . ?
C78 C77 C88 117.40(19) . . ?
N12 C78 C77 123.75(19) . . ?
N12 C78 C79 109.0(2) . . ?
C77 C78 C79 127.2(2) . . ?
C80 C79 C78 107.04(19) . . ?
C80 C79 H79 126.5 . . ?
C78 C79 H79 126.5 . . ?
C79 C80 C81 106.3(2) . . ?
C79 C80 H80 126.8 . . ?
C81 C80 H80 126.8 . . ?
N12 C81 C80 111.3(2) . . ?
N12 C81 H81 124.4 . . ?
C80 C81 H81 124.4 . . ?
C87 C82 C83 119.3(2) . . ?
C87 C82 C67 121.7(2) . . ?
C83 C82 C67 118.8(2) . . ?
C84 C83 C82 119.9(2) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C85 C84 C83 120.1(2) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C86 C85 C84 120.0(2) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.4(2) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C82 C87 C86 120.3(2) . . ?
C82 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C93 C88 C89 119.5(2) . . ?
C93 C88 C77 120.9(2) . . ?
C89 C88 C77 119.6(2) . . ?
C88 C89 C90 120.1(3) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C91 C90 C89 120.2(3) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C90 C91 C92 120.3(3) . . ?
C90 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C91 C92 C93 120.2(3) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C88 C93 C92 119.7(3) . . ?
C88 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
Cl3 C95 Cl4 116.8(5) . . ?
Cl3 C95 H95A 108.1 . . ?
Cl4 C95 H95A 108.1 . . ?
Cl3 C95 H95B 108.1 . . ?
Cl4 C95 H95B 108.1 . . ?
H95A C95 H95B 107.3 . . ?
C1 N1 C4 106.52(17) . . ?
C1 N1 Co1 126.14(14) . . ?
C4 N1 Co1 127.30(14) . . ?
C9 N2 C6 106.43(16) . . ?
C9 N2 Co1 126.15(13) . . ?
C6 N2 Co1 127.31(13) . . ?
C11 N3 C14 106.48(16) . . ?
C11 N3 Co2 126.81(14) . . ?
C14 N3 Co2 126.34(13) . . ?
C19 N4 C16 106.41(17) . . ?
C19 N4 Co2 126.41(15) . . ?
C16 N4 Co2 127.18(13) . . ?
C32 N5 C35 106.91(18) . . ?
C32 N5 Co1 126.15(16) . . ?
C35 N5 Co1 126.86(13) . . ?
C40 N6 C37 106.32(15) . . ?
C40 N6 Co1 126.76(13) . . ?
C37 N6 Co1 124.88(13) . . ?
C42 N7 C45 106.36(15) . . ?
C42 N7 Co2 126.37(13) . . ?
C45 N7 Co2 127.17(13) . . ?
C50 N8 C47 106.59(17) . . ?
C50 N8 Co2 126.55(15) . . ?
C47 N8 Co2 126.85(13) . . ?
C63 N9 C66 106.58(17) . . ?
C63 N9 Co1 127.13(15) . . ?
C66 N9 Co1 124.45(14) . . ?
C71 N10 C68 106.42(17) . . ?
C71 N10 Co1 127.36(14) . . ?
C68 N10 Co1 125.83(13) . . ?
C73 N11 C76 106.45(17) . . ?
C73 N11 Co2 126.17(13) . . ?
C76 N11 Co2 127.30(14) . . ?
C81 N12 C78 106.33(18) . . ?
C81 N12 Co2 126.22(15) . . ?
C78 N12 Co2 127.12(15) . . ?
N5 Co1 N2 87.35(7) . . ?
N5 Co1 N10 177.19(7) . . ?
N2 Co1 N10 89.96(7) . . ?
N5 Co1 N1 91.83(8) . . ?
N2 Co1 N1 92.59(7) . . ?
N10 Co1 N1 87.49(7) . . ?
N5 Co1 N6 91.65(7) . . ?
N2 Co1 N6 91.88(7) . . ?
N10 Co1 N6 89.24(7) . . ?
N1 Co1 N6 174.46(7) . . ?
N5 Co1 N9 90.21(7) . . ?
N2 Co1 N9 175.51(7) . . ?
N10 Co1 N9 92.53(7) . . ?
N1 Co1 N9 91.25(7) . . ?
N6 Co1 N9 84.42(7) . . ?
N8 Co2 N11 86.85(7) . . ?
N8 Co2 N4 90.82(7) . . ?
N11 Co2 N4 176.34(7) . . ?
N8 Co2 N12 89.80(7) . . ?
N11 Co2 N12 92.27(7) . . ?
N4 Co2 N12 90.55(7) . . ?
N8 Co2 N3 175.19(7) . . ?
N11 Co2 N3 89.94(7) . . ?
N4 Co2 N3 92.56(7) . . ?
N12 Co2 N3 86.75(7) . . ?
N8 Co2 N7 92.18(7) . . ?
N11 Co2 N7 90.80(7) . . ?
N4 Co2 N7 86.46(7) . . ?
N12 Co2 N7 176.43(8) . . ?
N3 Co2 N7 91.44(7) . . ?
Cl2 C94 Cl1 117.2(6) . . ?
Cl2 C94 H94A 108.0 . . ?
Cl1 C94 H94A 108.0 . . ?
Cl2 C94 H94B 108.0 . . ?
Cl1 C94 H94B 108.0 . . ?
H94A C94 H94B 107.2 . . ?
Cl7 C97 Cl8 112.2(4) . . ?
Cl7 C97 H97A 109.2 . . ?
Cl8 C97 H97A 109.2 . . ?
Cl7 C97 H97B 109.2 . . ?
Cl8 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
Cl2B C94B Cl1B 114.0(6) . . ?
Cl2B C94B H94C 108.8 . . ?
Cl1B C94B H94C 108.8 . . ?
Cl2B C94B H94D 108.8 . . ?
Cl1B C94B H94D 108.8 . . ?
H94C C94B H94D 107.7 . . ?
Cl7B C97B Cl8B 118.5(7) . . ?
Cl7B C97B H97C 107.7 . . ?
Cl8B C97B H97C 107.7 . . ?
Cl7B C97B H97D 107.7 . . ?
Cl8B C97B H97D 107.7 . . ?
H97C C97B H97D 107.1 . . ?
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
C1 N1 1.340(3) . ?
C1 C2 1.417(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 N1 1.394(2) . ?
C4 C5 1.406(3) . ?
C5 C6 1.391(3) . ?
C5 C20 1.490(3) . ?
C6 N2 1.400(2) . ?
C6 C7 1.431(3) . ?
C7 C8 1.374(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(3) . ?
C8 C10 1.502(3) . ?
C9 N2 1.336(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.504(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.335(2) . ?
C11 C12 1.424(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(3) . ?
C13 C14 1.428(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 N3 1.401(3) . ?
C15 C16 1.397(3) . ?
C15 C26 1.495(3) . ?
C16 N4 1.387(3) . ?
C16 C17 1.429(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(3) . ?
C18 H18 0.9500 . ?
C19 N4 1.343(2) . ?
C19 H19 0.9500 . ?
C20 C25 1.379(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.403(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.352(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.392(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N5 1.341(3) . ?
C32 C33 1.414(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(3) . ?
C34 H34 0.9500 . ?
C35 N5 1.387(3) . ?
C35 C36 1.406(3) . ?
C36 C37 1.385(3) . ?
C36 C51 1.496(3) . ?
C37 N6 1.401(2) . ?
C37 C38 1.429(3) . ?
C38 C39 1.375(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(2) . ?
C39 C41 1.499(2) . ?
C40 N6 1.334(2) . ?
C40 H40 0.9500 . ?
C41 C43 1.503(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N7 1.339(2) . ?
C42 C43 1.420(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(3) . ?
C44 C45 1.424(3) . ?
C44 H44 0.9500 . ?
C45 N7 1.395(2) . ?
C45 C46 1.401(3) . ?
C46 C47 1.392(3) . ?
C46 C57 1.491(3) . ?
C47 N8 1.395(3) . ?
C47 C48 1.422(3) . ?
C48 C49 1.376(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.406(3) . ?
C49 H49 0.9500 . ?
C50 N8 1.344(3) . ?
C50 H50 0.9500 . ?
C51 C56 1.366(3) . ?
C51 C52 1.374(4) . ?
C52 C53 1.400(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.345(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.394(3) . ?
C57 C62 1.396(3) . ?
C58 C59 1.403(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.393(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 N9 1.339(3) . ?
C63 C64 1.414(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.420(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(3) . ?
C66 N9 1.396(3) . ?
C67 C68 1.394(3) . ?
C67 C82 1.494(3) . ?
C68 N10 1.399(2) . ?
C68 C69 1.417(3) . ?
C69 C70 1.374(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.423(3) . ?
C70 C72 1.496(3) . ?
C71 N10 1.336(3) . ?
C71 H71 0.9500 . ?
C72 C74 1.499(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 N11 1.335(3) . ?
C73 C74 1.425(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(3) . ?
C75 C76 1.430(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.382(3) . ?
C76 N11 1.403(2) . ?
C77 C78 1.411(3) . ?
C77 C88 1.500(3) . ?
C78 N12 1.398(3) . ?
C78 C79 1.412(3) . ?
C79 C80 1.386(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.410(3) . ?
C80 H80 0.9500 . ?
C81 N12 1.345(3) . ?
C81 H81 0.9500 . ?
C82 C87 1.384(3) . ?
C82 C83 1.406(3) . ?
C83 C84 1.387(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.386(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.377(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(3) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C93 1.379(4) . ?
C88 C89 1.397(4) . ?
C89 C90 1.397(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.369(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.375(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.413(4) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C95 Cl3 1.663(7) . ?
C95 Cl4 1.719(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
N1 Co1 1.9319(17) . ?
N2 Co1 1.9246(16) . ?
N3 Co2 1.9422(17) . ?
N4 Co2 1.9392(17) . ?
N5 Co1 1.9240(18) . ?
N6 Co1 1.9426(16) . ?
N7 Co2 1.9460(16) . ?
N8 Co2 1.9349(17) . ?
N9 Co1 1.9472(17) . ?
N10 Co1 1.9266(17) . ?
N11 Co2 1.9376(17) . ?
N12 Co2 1.9421(17) . ?
C94 Cl2 1.699(7) . ?
C94 Cl1 1.710(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C97 Cl7 1.690(6) . ?
C97 Cl8 1.720(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C94B Cl2B 1.701(7) . ?
C94B Cl1B 1.707(7) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C97B Cl7B 1.690(7) . ?
C97B Cl8B 1.715(7) . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 N1 -1.1(3) . . . . ?
C2 C3 C4 C5 -179.2(2) . . . . ?
N1 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C6 178.3(2) . . . . ?
N1 C4 C5 C20 179.5(2) . . . . ?
C3 C4 C5 C20 -2.8(3) . . . . ?
C4 C5 C6 N2 1.2(3) . . . . ?
C20 C5 C6 N2 -177.7(2) . . . . ?
C4 C5 C6 C7 175.9(2) . . . . ?
C20 C5 C6 C7 -3.1(3) . . . . ?
C5 C6 C7 C8 -176.0(2) . . . . ?
N2 C6 C7 C8 -0.6(2) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C6 C7 C8 C10 -178.4(2) . . . . ?
C7 C8 C9 N2 -0.1(2) . . . . ?
C10 C8 C9 N2 178.81(19) . . . . ?
C7 C8 C10 C12 -139.6(2) . . . . ?
C9 C8 C10 C12 41.7(3) . . . . ?
N3 C11 C12 C13 0.3(2) . . . . ?
N3 C11 C12 C10 177.28(18) . . . . ?
C8 C10 C12 C13 -133.6(2) . . . . ?
C8 C10 C12 C11 50.1(3) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C10 C12 C13 C14 -176.95(19) . . . . ?
C12 C13 C14 C15 178.3(2) . . . . ?
C12 C13 C14 N3 -0.3(2) . . . . ?
N3 C14 C15 C16 -0.7(3) . . . . ?
C13 C14 C15 C16 -179.0(2) . . . . ?
N3 C14 C15 C26 178.57(18) . . . . ?
C13 C14 C15 C26 0.2(3) . . . . ?
C14 C15 C16 N4 1.6(3) . . . . ?
C26 C15 C16 N4 -177.57(18) . . . . ?
C14 C15 C16 C17 -176.8(2) . . . . ?
C26 C15 C16 C17 4.0(3) . . . . ?
N4 C16 C17 C18 -0.5(2) . . . . ?
C15 C16 C17 C18 178.1(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 N4 0.5(2) . . . . ?
C6 C5 C20 C25 118.5(2) . . . . ?
C4 C5 C20 C25 -60.5(3) . . . . ?
C6 C5 C20 C21 -60.8(3) . . . . ?
C4 C5 C20 C21 120.2(2) . . . . ?
C25 C20 C21 C22 -1.5(4) . . . . ?
C5 C20 C21 C22 177.9(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C21 C20 C25 C24 1.2(4) . . . . ?
C5 C20 C25 C24 -178.2(2) . . . . ?
C23 C24 C25 C20 0.3(4) . . . . ?
C14 C15 C26 C31 -111.5(2) . . . . ?
C16 C15 C26 C31 67.8(3) . . . . ?
C14 C15 C26 C27 66.4(3) . . . . ?
C16 C15 C26 C27 -114.3(2) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
C15 C26 C27 C28 -177.4(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C27 C26 C31 C30 -0.6(3) . . . . ?
C15 C26 C31 C30 177.3(2) . . . . ?
C29 C30 C31 C26 0.1(3) . . . . ?
N5 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 N5 -0.1(3) . . . . ?
C33 C34 C35 C36 -178.5(2) . . . . ?
N5 C35 C36 C37 8.0(3) . . . . ?
C34 C35 C36 C37 -173.9(2) . . . . ?
N5 C35 C36 C51 -171.7(2) . . . . ?
C34 C35 C36 C51 6.5(3) . . . . ?
C35 C36 C37 N6 2.9(3) . . . . ?
C51 C36 C37 N6 -177.44(19) . . . . ?
C35 C36 C37 C38 176.5(2) . . . . ?
C51 C36 C37 C38 -3.8(3) . . . . ?
C36 C37 C38 C39 -173.3(2) . . . . ?
N6 C37 C38 C39 1.2(2) . . . . ?
C37 C38 C39 C40 -0.3(2) . . . . ?
C37 C38 C39 C41 -176.72(18) . . . . ?
C38 C39 C40 N6 -0.7(2) . . . . ?
C41 C39 C40 N6 175.80(17) . . . . ?
C38 C39 C41 C43 -153.90(19) . . . . ?
C40 C39 C41 C43 30.4(3) . . . . ?
N7 C42 C43 C44 -0.3(2) . . . . ?
N7 C42 C43 C41 176.85(17) . . . . ?
C39 C41 C43 C44 -132.3(2) . . . . ?
C39 C41 C43 C42 51.2(3) . . . . ?
C42 C43 C44 C45 1.5(2) . . . . ?
C41 C43 C44 C45 -175.61(17) . . . . ?
C43 C44 C45 N7 -2.2(2) . . . . ?
C43 C44 C45 C46 175.49(19) . . . . ?
N7 C45 C46 C47 -0.6(3) . . . . ?
C44 C45 C46 C47 -177.93(19) . . . . ?
N7 C45 C46 C57 176.65(18) . . . . ?
C44 C45 C46 C57 -0.7(3) . . . . ?
C45 C46 C47 N8 -2.2(3) . . . . ?
C57 C46 C47 N8 -179.50(18) . . . . ?
C45 C46 C47 C48 172.4(2) . . . . ?
C57 C46 C47 C48 -4.8(3) . . . . ?
C46 C47 C48 C49 -176.1(2) . . . . ?
N8 C47 C48 C49 -0.7(2) . . . . ?
C47 C48 C49 C50 -0.2(2) . . . . ?
C48 C49 C50 N8 1.2(3) . . . . ?
C37 C36 C51 C56 -78.3(3) . . . . ?
C35 C36 C51 C56 101.4(3) . . . . ?
C37 C36 C51 C52 100.7(3) . . . . ?
C35 C36 C51 C52 -79.6(3) . . . . ?
C56 C51 C52 C53 0.6(5) . . . . ?
C36 C51 C52 C53 -178.5(3) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C52 C53 C54 C55 1.6(5) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C52 C51 C56 C55 0.1(4) . . . . ?
C36 C51 C56 C55 179.1(3) . . . . ?
C54 C55 C56 C51 0.1(5) . . . . ?
C47 C46 C57 C58 -60.3(3) . . . . ?
C45 C46 C57 C58 122.2(2) . . . . ?
C47 C46 C57 C62 116.0(2) . . . . ?
C45 C46 C57 C62 -61.4(3) . . . . ?
C62 C57 C58 C59 -0.6(4) . . . . ?
C46 C57 C58 C59 175.8(2) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C58 C59 C60 C61 1.0(5) . . . . ?
C59 C60 C61 C62 -0.6(5) . . . . ?
C60 C61 C62 C57 -0.5(4) . . . . ?
C58 C57 C62 C61 1.0(4) . . . . ?
C46 C57 C62 C61 -175.4(2) . . . . ?
N9 C63 C64 C65 0.4(3) . . . . ?
C63 C64 C65 C66 -1.3(2) . . . . ?
C64 C65 C66 C67 -175.3(2) . . . . ?
C64 C65 C66 N9 1.7(2) . . . . ?
N9 C66 C67 C68 1.3(3) . . . . ?
C65 C66 C67 C68 177.8(2) . . . . ?
N9 C66 C67 C82 -178.81(19) . . . . ?
C65 C66 C67 C82 -2.3(3) . . . . ?
C66 C67 C68 N10 6.0(3) . . . . ?
C82 C67 C68 N10 -173.94(18) . . . . ?
C66 C67 C68 C69 -175.3(2) . . . . ?
C82 C67 C68 C69 4.8(3) . . . . ?
C67 C68 C69 C70 -178.9(2) . . . . ?
N10 C68 C69 C70 -0.1(2) . . . . ?
C68 C69 C70 C71 0.4(2) . . . . ?
C68 C69 C70 C72 179.75(19) . . . . ?
C69 C70 C71 N10 -0.6(2) . . . . ?
C72 C70 C71 N10 -179.97(18) . . . . ?
C69 C70 C72 C74 -112.9(2) . . . . ?
C71 C70 C72 C74 66.4(3) . . . . ?
N11 C73 C74 C75 -0.2(2) . . . . ?
N11 C73 C74 C72 179.75(19) . . . . ?
C70 C72 C74 C75 -140.6(2) . . . . ?
C70 C72 C74 C73 39.4(3) . . . . ?
C73 C74 C75 C76 0.6(2) . . . . ?
C72 C74 C75 C76 -179.3(2) . . . . ?
C74 C75 C76 C77 -177.1(2) . . . . ?
C74 C75 C76 N11 -0.8(2) . . . . ?
N11 C76 C77 C78 -1.4(3) . . . . ?
C75 C76 C77 C78 174.4(2) . . . . ?
N11 C76 C77 C88 -179.74(19) . . . . ?
C75 C76 C77 C88 -4.0(3) . . . . ?
C76 C77 C78 N12 -2.0(3) . . . . ?
C88 C77 C78 N12 176.3(2) . . . . ?
C76 C77 C78 C79 176.7(2) . . . . ?
C88 C77 C78 C79 -5.0(3) . . . . ?
N12 C78 C79 C80 -1.3(3) . . . . ?
C77 C78 C79 C80 179.8(2) . . . . ?
C78 C79 C80 C81 0.9(3) . . . . ?
C79 C80 C81 N12 -0.3(3) . . . . ?
C68 C67 C82 C87 -108.9(2) . . . . ?
C66 C67 C82 C87 71.1(3) . . . . ?
C68 C67 C82 C83 66.2(3) . . . . ?
C66 C67 C82 C83 -113.8(2) . . . . ?
C87 C82 C83 C84 -1.5(4) . . . . ?
C67 C82 C83 C84 -176.7(2) . . . . ?
C82 C83 C84 C85 1.2(4) . . . . ?
C83 C84 C85 C86 -0.4(4) . . . . ?
C84 C85 C86 C87 -0.2(4) . . . . ?
C83 C82 C87 C86 0.9(4) . . . . ?
C67 C82 C87 C86 175.9(2) . . . . ?
C85 C86 C87 C82 0.0(4) . . . . ?
C76 C77 C88 C93 -61.3(3) . . . . ?
C78 C77 C88 C93 120.2(3) . . . . ?
C76 C77 C88 C89 116.3(3) . . . . ?
C78 C77 C88 C89 -62.1(3) . . . . ?
C93 C88 C89 C90 0.2(4) . . . . ?
C77 C88 C89 C90 -177.5(2) . . . . ?
C88 C89 C90 C91 -0.1(4) . . . . ?
C89 C90 C91 C92 -0.3(5) . . . . ?
C90 C91 C92 C93 0.5(5) . . . . ?
C89 C88 C93 C92 0.1(4) . . . . ?
C77 C88 C93 C92 177.7(3) . . . . ?
C91 C92 C93 C88 -0.4(5) . . . . ?
C2 C1 N1 C4 -0.2(3) . . . . ?
C2 C1 N1 Co1 -178.04(16) . . . . ?
C5 C4 N1 C1 178.9(2) . . . . ?
C3 C4 N1 C1 0.8(2) . . . . ?
C5 C4 N1 Co1 -3.3(3) . . . . ?
C3 C4 N1 Co1 178.62(15) . . . . ?
C8 C9 N2 C6 -0.3(2) . . . . ?
C8 C9 N2 Co1 176.06(13) . . . . ?
C5 C6 N2 C9 176.1(2) . . . . ?
C7 C6 N2 C9 0.6(2) . . . . ?
C5 C6 N2 Co1 -0.2(3) . . . . ?
C7 C6 N2 Co1 -175.72(14) . . . . ?
C12 C11 N3 C14 -0.5(2) . . . . ?
C12 C11 N3 Co2 -173.75(13) . . . . ?
C15 C14 N3 C11 -178.19(19) . . . . ?
C13 C14 N3 C11 0.4(2) . . . . ?
C15 C14 N3 Co2 -4.9(3) . . . . ?
C13 C14 N3 Co2 173.78(13) . . . . ?
C18 C19 N4 C16 -0.8(2) . . . . ?
C18 C19 N4 Co2 178.34(14) . . . . ?
C15 C16 N4 C19 -177.81(19) . . . . ?
C17 C16 N4 C19 0.9(2) . . . . ?
C15 C16 N4 Co2 3.0(3) . . . . ?
C17 C16 N4 Co2 -178.33(13) . . . . ?
C33 C32 N5 C35 0.1(3) . . . . ?
C33 C32 N5 Co1 176.98(17) . . . . ?
C36 C35 N5 C32 178.4(2) . . . . ?
C34 C35 N5 C32 0.0(2) . . . . ?
C36 C35 N5 Co1 1.6(3) . . . . ?
C34 C35 N5 Co1 -176.82(15) . . . . ?
C39 C40 N6 C37 1.4(2) . . . . ?
C39 C40 N6 Co1 -162.87(13) . . . . ?
C36 C37 N6 C40 173.13(19) . . . . ?
C38 C37 N6 C40 -1.6(2) . . . . ?
C36 C37 N6 Co1 -22.2(3) . . . . ?
C38 C37 N6 Co1 163.10(13) . . . . ?
C43 C42 N7 C45 -1.0(2) . . . . ?
C43 C42 N7 Co2 175.64(12) . . . . ?
C46 C45 N7 C42 -175.83(18) . . . . ?
C44 C45 N7 C42 2.0(2) . . . . ?
C46 C45 N7 Co2 7.5(3) . . . . ?
C44 C45 N7 Co2 -174.69(12) . . . . ?
C49 C50 N8 C47 -1.6(2) . . . . ?
C49 C50 N8 Co2 177.40(15) . . . . ?
C46 C47 N8 C50 176.9(2) . . . . ?
C48 C47 N8 C50 1.4(2) . . . . ?
C46 C47 N8 Co2 -2.1(3) . . . . ?
C48 C47 N8 Co2 -177.59(14) . . . . ?
C64 C63 N9 C66 0.6(2) . . . . ?
C64 C63 N9 Co1 -164.30(15) . . . . ?
C67 C66 N9 C63 175.7(2) . . . . ?
C65 C66 N9 C63 -1.4(2) . . . . ?
C67 C66 N9 Co1 -18.9(3) . . . . ?
C65 C66 N9 Co1 164.03(14) . . . . ?
C70 C71 N10 C68 0.5(2) . . . . ?
C70 C71 N10 Co1 173.63(13) . . . . ?
C67 C68 N10 C71 178.63(19) . . . . ?
C69 C68 N10 C71 -0.3(2) . . . . ?
C67 C68 N10 Co1 5.4(3) . . . . ?
C69 C68 N10 Co1 -173.53(13) . . . . ?
C74 C73 N11 C76 -0.3(2) . . . . ?
C74 C73 N11 Co2 176.63(13) . . . . ?
C77 C76 N11 C73 177.1(2) . . . . ?
C75 C76 N11 C73 0.7(2) . . . . ?
C77 C76 N11 Co2 0.3(3) . . . . ?
C75 C76 N11 Co2 -176.20(14) . . . . ?
C80 C81 N12 C78 -0.5(3) . . . . ?
C80 C81 N12 Co2 173.19(16) . . . . ?
C77 C78 N12 C81 -180.0(2) . . . . ?
C79 C78 N12 C81 1.1(2) . . . . ?
C77 C78 N12 Co2 6.4(3) . . . . ?
C79 C78 N12 Co2 -172.53(16) . . . . ?
C32 N5 Co1 N2 77.84(19) . . . . ?
C35 N5 Co1 N2 -105.92(18) . . . . ?
C32 N5 Co1 N10 61.2(16) . . . . ?
C35 N5 Co1 N10 -122.6(15) . . . . ?
C32 N5 Co1 N1 -14.66(19) . . . . ?
C35 N5 Co1 N1 161.57(17) . . . . ?
C32 N5 Co1 N6 169.65(19) . . . . ?
C35 N5 Co1 N6 -14.12(18) . . . . ?
C32 N5 Co1 N9 -105.92(19) . . . . ?
C35 N5 Co1 N9 70.31(18) . . . . ?
C9 N2 Co1 N5 91.09(17) . . . . ?
C6 N2 Co1 N5 -93.33(17) . . . . ?
C9 N2 Co1 N10 -89.71(17) . . . . ?
C6 N2 Co1 N10 85.86(17) . . . . ?
C9 N2 Co1 N1 -177.19(17) . . . . ?
C6 N2 Co1 N1 -1.62(17) . . . . ?
C9 N2 Co1 N6 -0.47(17) . . . . ?
C6 N2 Co1 N6 175.10(16) . . . . ?
C9 N2 Co1 N9 33.9(10) . . . . ?
C6 N2 Co1 N9 -150.5(8) . . . . ?
C71 N10 Co1 N5 5.0(16) . . . . ?
C68 N10 Co1 N5 177(23) . . . . ?
C71 N10 Co1 N2 -11.64(17) . . . . ?
C68 N10 Co1 N2 160.20(16) . . . . ?
C71 N10 Co1 N1 80.95(17) . . . . ?
C68 N10 Co1 N1 -107.21(16) . . . . ?
C71 N10 Co1 N6 -103.52(17) . . . . ?
C68 N10 Co1 N6 68.32(16) . . . . ?
C71 N10 Co1 N9 172.09(17) . . . . ?
C68 N10 Co1 N9 -16.06(16) . . . . ?
C1 N1 Co1 N5 -91.9(2) . . . . ?
C4 N1 Co1 N5 90.69(18) . . . . ?
C1 N1 Co1 N2 -179.3(2) . . . . ?
C4 N1 Co1 N2 3.27(19) . . . . ?
C1 N1 Co1 N10 90.8(2) . . . . ?
C4 N1 Co1 N10 -86.58(18) . . . . ?
C1 N1 Co1 N6 37.0(9) . . . . ?
C4 N1 Co1 N6 -140.4(7) . . . . ?
C1 N1 Co1 N9 -1.7(2) . . . . ?
C4 N1 Co1 N9 -179.05(18) . . . . ?
C40 N6 Co1 N5 -174.72(16) . . . . ?
C37 N6 Co1 N5 23.75(16) . . . . ?
C40 N6 Co1 N2 -87.32(16) . . . . ?
C37 N6 Co1 N2 111.15(16) . . . . ?
C40 N6 Co1 N10 2.61(16) . . . . ?
C37 N6 Co1 N10 -158.92(16) . . . . ?
C40 N6 Co1 N1 56.4(8) . . . . ?
C37 N6 Co1 N1 -105.2(7) . . . . ?
C40 N6 Co1 N9 95.23(16) . . . . ?
C37 N6 Co1 N9 -66.30(16) . . . . ?
C63 N9 Co1 N5 4.12(18) . . . . ?
C66 N9 Co1 N5 -158.28(17) . . . . ?
C63 N9 Co1 N2 61.2(9) . . . . ?
C66 N9 Co1 N2 -101.2(9) . . . . ?
C63 N9 Co1 N10 -175.25(17) . . . . ?
C66 N9 Co1 N10 22.35(17) . . . . ?
C63 N9 Co1 N1 -87.71(18) . . . . ?
C66 N9 Co1 N1 109.89(17) . . . . ?
C63 N9 Co1 N6 95.76(18) . . . . ?
C66 N9 Co1 N6 -66.63(16) . . . . ?
C50 N8 Co2 N11 96.63(18) . . . . ?
C47 N8 Co2 N11 -84.55(17) . . . . ?
C50 N8 Co2 N4 -86.20(18) . . . . ?
C47 N8 Co2 N4 92.62(17) . . . . ?
C50 N8 Co2 N12 4.35(18) . . . . ?
C47 N8 Co2 N12 -176.83(17) . . . . ?
C50 N8 Co2 N3 48.5(9) . . . . ?
C47 N8 Co2 N3 -132.7(8) . . . . ?
C50 N8 Co2 N7 -172.68(18) . . . . ?
C47 N8 Co2 N7 6.13(17) . . . . ?
C73 N11 Co2 N8 96.66(17) . . . . ?
C76 N11 Co2 N8 -87.06(17) . . . . ?
C73 N11 Co2 N4 46.1(12) . . . . ?
C76 N11 Co2 N4 -137.6(11) . . . . ?
C73 N11 Co2 N12 -173.67(17) . . . . ?
C76 N11 Co2 N12 2.61(17) . . . . ?
C73 N11 Co2 N3 -86.92(17) . . . . ?
C76 N11 Co2 N3 89.36(17) . . . . ?
C73 N11 Co2 N7 4.52(17) . . . . ?
C76 N11 Co2 N7 -179.20(17) . . . . ?
C19 N4 Co2 N8 -8.45(17) . . . . ?
C16 N4 Co2 N8 170.57(16) . . . . ?
C19 N4 Co2 N11 42.0(12) . . . . ?
C16 N4 Co2 N11 -139.0(11) . . . . ?
C19 N4 Co2 N12 -98.26(17) . . . . ?
C16 N4 Co2 N12 80.76(17) . . . . ?
C19 N4 Co2 N3 174.97(16) . . . . ?
C16 N4 Co2 N3 -6.01(17) . . . . ?
C19 N4 Co2 N7 83.68(16) . . . . ?
C16 N4 Co2 N7 -97.30(16) . . . . ?
C81 N12 Co2 N8 -91.38(19) . . . . ?
C78 N12 Co2 N8 81.06(18) . . . . ?
C81 N12 Co2 N11 -178.22(19) . . . . ?
C78 N12 Co2 N11 -5.78(18) . . . . ?
C81 N12 Co2 N4 -0.56(19) . . . . ?
C78 N12 Co2 N4 171.88(17) . . . . ?
C81 N12 Co2 N3 91.97(19) . . . . ?
C78 N12 Co2 N3 -95.59(17) . . . . ?
C81 N12 Co2 N7 32.3(12) . . . . ?
C78 N12 Co2 N7 -155.2(10) . . . . ?
C11 N3 Co2 N8 44.2(9) . . . . ?
C14 N3 Co2 N8 -127.8(8) . . . . ?
C11 N3 Co2 N11 -3.84(16) . . . . ?
C14 N3 Co2 N11 -175.85(16) . . . . ?
C11 N3 Co2 N4 178.84(16) . . . . ?
C14 N3 Co2 N4 6.83(16) . . . . ?
C11 N3 Co2 N12 88.44(17) . . . . ?
C14 N3 Co2 N12 -83.57(16) . . . . ?
C11 N3 Co2 N7 -94.64(16) . . . . ?
C14 N3 Co2 N7 93.35(16) . . . . ?
C42 N7 Co2 N8 175.23(16) . . . . ?
C45 N7 Co2 N8 -8.76(16) . . . . ?
C42 N7 Co2 N11 -97.89(16) . . . . ?
C45 N7 Co2 N11 78.11(16) . . . . ?
C42 N7 Co2 N4 84.54(16) . . . . ?
C45 N7 Co2 N4 -99.46(16) . . . . ?
C42 N7 Co2 N12 51.6(12) . . . . ?
C45 N7 Co2 N12 -132.4(11) . . . . ?
C42 N7 Co2 N3 -7.93(16) . . . . ?
C45 N7 Co2 N3 168.07(16) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.439 -0.009 0.322 111 37 ' '
2 0.561 0.008 0.678 111 36 ' '
3 0.531 0.029 0.846 8 0 ' '
4 0.196 0.093 0.603 22 1 ' '
5 0.139 0.202 0.058 7 0 ' '
6 0.639 0.298 0.558 7 0 ' '
7 1.061 0.491 0.178 111 37 ' '
8 0.696 0.407 0.103 22 1 ' '
9 0.939 0.508 0.822 111 37 ' '
10 0.031 0.471 0.346 8 0 ' '
11 0.969 0.529 0.654 8 0 ' '
12 0.304 0.593 0.897 22 1 ' '
13 0.361 0.702 0.442 7 0 ' '
14 0.861 0.798 0.942 7 0 ' '
15 0.804 0.907 0.397 22 1 ' '
16 0.469 0.971 0.154 8 0 ' '
