#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104844.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_7104844
loop_
_publ_author_name
'Uk Son, Seung'
'Yun Kim, Bo'
'Ho Choi, Cheol'
'Won Lee, Soon'
'Seung Kim, Yong'
'Keun Chung, Young'
_publ_section_title
;
 Unusual flexibility of 2,5-bis(4-pyridylethynyl)thiophene self-assembled
 with Co(NCS)2 in a novel coordination polymer
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2528
_journal_page_last               2529
_journal_paper_doi               10.1039/b307392k
_journal_year                    2003
_chemical_formula_sum            'C76 H40 Co2 N12 S8'
_chemical_formula_weight         1495.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.9930(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.065(1)
_cell_length_b                   11.383(1)
_cell_length_c                   27.046(1)
_cell_measurement_reflns_used    41790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.89
_cell_volume                     7288.1(7)
_computing_cell_refinement       'Denzo SMN'
_computing_data_collection       'Denzo SMN'
_computing_data_reduction        'Denzo Smn'
_computing_molecular_graphics    'Ortep 3.2'
_computing_publication_material  'Ortep 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonious Kappa ccd'
_diffrn_measurement_method       'Omega and pi scan'
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41790
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   'not done'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         16183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1125P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                7402
_reflns_number_total             16183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307392k.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7104844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.44775(2) 0.35694(5) 0.30643(2) 0.0445(2) Uani 1 1 d . . .
Co2 Co 0.94197(2) 1.61120(5) 0.81293(2) 0.0436(2) Uani 1 1 d . . .
S1 S 0.66214(5) 0.98792(11) 0.58258(5) 0.0623(4) Uani 1 1 d . . .
S2 S 0.76851(6) -0.23880(14) 0.48223(6) 0.0779(4) Uani 1 1 d . . .
S3 S 0.25966(8) -0.22979(14) -0.02195(7) 0.0952(5) Uani 1 1 d . . .
S4 S 1.17056(6) 0.99724(13) 1.09564(6) 0.0777(4) Uani 1 1 d . . .
S5 S 0.29960(12) 0.2888(3) 0.34256(16) 0.234(2) Uani 1 1 d . . .
S6 S 0.51568(7) 0.38106(15) 0.17900(7) 0.0862(5) Uani 1 1 d . . .
S7 S 0.82330(12) 1.6381(3) 0.89594(13) 0.2161(18) Uani 1 1 d . . .
S8 S 1.02353(8) 1.59684(18) 0.69481(8) 0.1073(6) Uani 1 1 d . . .
N1 N 0.48775(16) 0.4841(3) 0.37814(15) 0.0517(9) Uani 1 1 d . . .
N2 N 0.87524(15) 1.4860(3) 0.76237(15) 0.0504(9) Uani 1 1 d . . .
N3 N 0.51750(15) 0.2351(3) 0.35353(15) 0.0500(9) Uani 1 1 d . . .
N4 N 1.00990(15) 1.7362(3) 0.86065(15) 0.0503(9) Uani 1 1 d . . .
N5 N 0.40280(15) 0.2260(3) 0.23827(15) 0.0520(9) Uani 1 1 d . . .
N6 N 0.89663(16) 1.7471(3) 0.74776(15) 0.0546(10) Uani 1 1 d . . .
N7 N 0.98280(16) 1.4758(3) 0.87894(15) 0.0541(10) Uani 1 1 d . . .
N8 N 0.38252(14) 0.4880(3) 0.26125(14) 0.0467(9) Uani 1 1 d . . .
N9 N 0.40041(17) 0.2957(3) 0.34253(15) 0.0554(10) Uani 1 1 d . . .
N10 N 0.49027(16) 0.4236(3) 0.26567(18) 0.0573(10) Uani 1 1 d . . .
N11 N 0.89693(17) 1.6643(3) 0.85309(15) 0.0536(10) Uani 1 1 d . . .
N12 N 0.98561(16) 1.5514(3) 0.77140(16) 0.0558(10) Uani 1 1 d . . .
C1 C 0.4598(2) 0.5239(5) 0.4034(2) 0.0701(15) Uani 1 1 d . . .
H1 H 0.4254 0.4889 0.3947 0.084 Uiso 1 1 calc R . .
C2 C 0.4791(2) 0.6152(5) 0.4425(2) 0.0781(16) Uani 1 1 d . . .
H2 H 0.4575 0.6416 0.4585 0.094 Uiso 1 1 calc R . .
C3 C 0.5312(2) 0.6668(4) 0.4573(2) 0.0623(13) Uani 1 1 d . . .
C4 C 0.5592(3) 0.6205(6) 0.4317(3) 0.105(2) Uani 1 1 d . . .
H4 H 0.5946 0.6504 0.4406 0.126 Uiso 1 1 calc R . .
C5 C 0.5371(2) 0.5319(5) 0.3934(3) 0.0897(19) Uani 1 1 d . . .
H5 H 0.5582 0.5036 0.3771 0.108 Uiso 1 1 calc R . .
C6 C 0.5525(2) 0.7625(4) 0.4970(2) 0.0645(13) Uani 1 1 d . . .
C7 C 0.5706(2) 0.8440(4) 0.5268(2) 0.0590(12) Uani 1 1 d . . .
C8 C 0.59450(19) 0.9445(4) 0.56274(19) 0.0547(12) Uani 1 1 d . . .
C9 C 0.5685(2) 1.0203(5) 0.5819(3) 0.0819(17) Uani 1 1 d . . .
H9 H 0.5311 1.0135 0.5739 0.098 Uiso 1 1 calc R . .
C10 C 0.6056(2) 1.1112(5) 0.6156(3) 0.0856(19) Uani 1 1 d . . .
H10 H 0.5957 1.1685 0.6337 0.103 Uiso 1 1 calc R . .
C11 C 0.6574(2) 1.1052(4) 0.6188(2) 0.0595(13) Uani 1 1 d . . .
C12 C 0.7048(2) 1.1824(5) 0.6480(2) 0.0668(14) Uani 1 1 d . . .
C13 C 0.7436(2) 1.2469(5) 0.6710(2) 0.0668(14) Uani 1 1 d . . .
C14 C 0.78924(19) 1.3271(4) 0.70082(19) 0.0540(12) Uani 1 1 d . . .
C15 C 0.8451(2) 1.2957(4) 0.7244(2) 0.0608(13) Uani 1 1 d . . .
H15 H 0.8548 1.2193 0.7204 0.073 Uiso 1 1 calc R . .
C16 C 0.8866(2) 1.3764(4) 0.75380(19) 0.0550(12) Uani 1 1 d . . .
H16 H 0.9241 1.3538 0.7684 0.066 Uiso 1 1 calc R . .
C17 C 0.82091(19) 1.5173(4) 0.7384(2) 0.0597(13) Uani 1 1 d . . .
H17 H 0.8121 1.5942 0.7429 0.072 Uiso 1 1 calc R . .
C18 C 0.77803(19) 1.4418(4) 0.7079(2) 0.0599(13) Uani 1 1 d . . .
H18 H 0.7408 1.4678 0.6916 0.072 Uiso 1 1 calc R . .
C19 C 0.5504(2) 0.1955(5) 0.3335(2) 0.0729(15) Uani 1 1 d . . .
H19 H 0.5440 0.2229 0.2985 0.087 Uiso 1 1 calc R . .
C20 C 0.5937(2) 0.1160(5) 0.3617(2) 0.0704(15) Uani 1 1 d . . .
H20 H 0.6153 0.0904 0.3456 0.085 Uiso 1 1 calc R . .
C21 C 0.60432(18) 0.0752(4) 0.41335(19) 0.0538(12) Uani 1 1 d . . .
C22 C 0.5718(2) 0.1186(5) 0.4350(2) 0.0678(14) Uani 1 1 d . . .
H22 H 0.5782 0.0947 0.4705 0.081 Uiso 1 1 calc R . .
C23 C 0.52925(19) 0.1985(4) 0.4039(2) 0.0587(13) Uani 1 1 d . . .
H23 H 0.5079 0.2276 0.4197 0.070 Uiso 1 1 calc R . .
C24 C 0.6464(2) -0.0146(4) 0.4421(2) 0.0620(13) Uani 1 1 d . . .
C25 C 0.67961(19) -0.0913(5) 0.4645(2) 0.0619(13) Uani 1 1 d . . .
C26 C 0.71496(19) -0.1899(5) 0.4928(2) 0.0721(16) Uani 1 1 d . . .
C27 C 0.7176(4) -0.2656(5) 0.5291(2) 0.143(4) Uani 1 1 d . . .
H27 H 0.6928 -0.2519 0.5431 0.171 Uiso 1 1 calc R . .
C28 C 0.7479(3) -0.3540(6) 0.5489(3) 0.097(2) Uani 1 1 d . . .
H28 H 0.7463 -0.4099 0.5731 0.116 Uiso 1 1 calc R . .
C29 C 0.7842(2) -0.3510(5) 0.5269(2) 0.0729(16) Uani 1 1 d . . .
C30 C 1.17211(19) 2.0670(5) 0.95971(19) 0.0607(13) Uani 1 1 d . . .
C31 C 1.13674(19) 1.9928(4) 0.9440(2) 0.0597(13) Uani 1 1 d . . .
C32 C 1.09415(18) 1.9034(4) 0.91817(19) 0.0523(12) Uani 1 1 d . . .
C33 C 1.0609(2) 1.8629(5) 0.9399(2) 0.0689(15) Uani 1 1 d . . .
H33 H 1.0657 1.8915 0.9742 0.083 Uiso 1 1 calc R . .
C34 C 1.01991(19) 1.7789(4) 0.9102(2) 0.0586(13) Uani 1 1 d . . .
H34 H 0.9983 1.7510 0.9260 0.070 Uiso 1 1 calc R . .
C35 C 1.0431(3) 1.7772(5) 0.8408(2) 0.0889(19) Uani 1 1 d . . .
H35 H 1.0381 1.7469 0.8068 0.107 Uiso 1 1 calc R . .
C36 C 1.0834(2) 1.8595(5) 0.8668(2) 0.0845(18) Uani 1 1 d . . .
H36 H 1.1040 1.8865 0.8498 0.101 Uiso 1 1 calc R . .
C37 C 0.3882(2) 0.2440(4) 0.1844(2) 0.0629(13) Uani 1 1 d . . .
H37 H 0.3976 0.3156 0.1746 0.076 Uiso 1 1 calc R . .
C38 C 0.3598(2) 0.1630(6) 0.1419(2) 0.0743(16) Uani 1 1 d . . .
H38 H 0.3507 0.1810 0.1050 0.089 Uiso 1 1 calc R . .
C39 C 0.3445(2) 0.0541(5) 0.1542(2) 0.0645(14) Uani 1 1 d . . .
C40 C 0.3584(3) 0.0381(5) 0.2088(2) 0.091(2) Uani 1 1 d . . .
H40 H 0.3484 -0.0315 0.2197 0.109 Uiso 1 1 calc R . .
C41 C 0.3874(3) 0.1245(5) 0.2492(2) 0.0857(18) Uani 1 1 d . . .
H41 H 0.3965 0.1089 0.2864 0.103 Uiso 1 1 calc R . .
C42 C 0.3160(2) -0.0326(5) 0.1127(2) 0.0852(18) Uani 1 1 d . . .
C43 C 0.2922(3) -0.1101(5) 0.0784(2) 0.0880(19) Uani 1 1 d . . .
C44 C 0.2625(3) -0.2026(5) 0.0414(2) 0.0849(18) Uani 1 1 d . . .
C45 C 0.2316(3) -0.2859(6) 0.0492(3) 0.120(3) Uani 1 1 d . . .
H45 H 0.2287 -0.2874 0.0820 0.144 Uiso 1 1 calc R . .
C46 C 0.2042(3) -0.3694(7) 0.0073(3) 0.125(3) Uani 1 1 d . . .
H46 H 0.1807 -0.4286 0.0075 0.149 Uiso 1 1 calc R . .
C47 C 0.2183(3) -0.3490(5) -0.0355(2) 0.0853(18) Uani 1 1 d . . .
C48 C 0.1994(2) -0.4219(5) -0.0840(2) 0.0811(17) Uani 1 1 d . . .
C49 C 0.1817(2) -0.4898(5) -0.1220(2) 0.0799(17) Uani 1 1 d . . .
C50 C 0.1572(2) -0.5782(4) -0.1651(2) 0.0641(14) Uani 1 1 d . . .
C51 C 0.1361(2) -0.6805(5) -0.1541(2) 0.0758(16) Uani 1 1 d . . .
H51 H 0.1393 -0.6921 -0.1186 0.091 Uiso 1 1 calc R . .
C52 C 0.8892(2) 1.7363(5) 0.6950(2) 0.0722(15) Uani 1 1 d . . .
H52 H 0.9020 1.6681 0.6859 0.087 Uiso 1 1 calc R . .
C53 C 0.8735(3) 1.8426(4) 0.7566(2) 0.0838(19) Uani 1 1 d . . .
H53 H 0.8750 1.8501 0.7916 0.101 Uiso 1 1 calc R . .
C54 C 0.1521(3) -0.5704(5) -0.2183(2) 0.099(2) Uani 1 1 d . . .
H54 H 0.1662 -0.5050 -0.2279 0.119 Uiso 1 1 calc R . .
C55 C 0.9546(2) 1.4233(5) 0.9012(3) 0.0914(19) Uani 1 1 d . . .
H55 H 0.9178 1.4474 0.8896 0.110 Uiso 1 1 calc R . .
C56 C 0.9770(3) 1.3345(5) 0.9408(3) 0.096(2) Uani 1 1 d . . .
H56 H 0.9553 1.3015 0.9554 0.115 Uiso 1 1 calc R . .
C57 C 1.0307(2) 1.2945(4) 0.95892(19) 0.0586(13) Uani 1 1 d . . .
C58 C 1.0581(3) 1.3483(6) 0.9350(3) 0.110(3) Uani 1 1 d . . .
H58 H 1.0947 1.3243 0.9452 0.132 Uiso 1 1 calc R . .
C59 C 1.0345(2) 1.4368(6) 0.8963(3) 0.092(2) Uani 1 1 d . . .
H59 H 1.0558 1.4709 0.8816 0.110 Uiso 1 1 calc R . .
C60 C 1.0544(2) 1.2030(4) 0.9998(2) 0.0585(12) Uani 1 1 d . . .
C61 C 1.0754(2) 1.1265(5) 1.0339(2) 0.0615(13) Uani 1 1 d . . .
C62 C 1.10171(19) 1.0371(4) 1.07502(18) 0.0513(11) Uani 1 1 d . . .
C63 C 1.0815(2) 0.9725(5) 1.1018(2) 0.0789(17) Uani 1 1 d . . .
H63 H 1.0449 0.9811 1.0960 0.095 Uiso 1 1 calc R . .
C64 C 1.1192(2) 0.8908(5) 1.1392(2) 0.0763(16) Uani 1 1 d . . .
H64 H 1.1105 0.8402 1.1608 0.092 Uiso 1 1 calc R . .
C65 C 1.1696(2) 0.8924(4) 1.14089(19) 0.0581(13) Uani 1 1 d . . .
C66 C 1.2168(2) 0.8173(5) 1.1704(2) 0.0633(13) Uani 1 1 d . . .
C67 C 0.2551(2) 0.7496(5) 0.1931(2) 0.0649(14) Uani 1 1 d . . .
C68 C 0.29902(19) 0.6623(4) 0.21634(18) 0.0511(11) Uani 1 1 d . . .
C69 C 0.3562(2) 0.6904(4) 0.2451(2) 0.0642(13) Uani 1 1 d . . .
H69 H 0.3677 0.7685 0.2504 0.077 Uiso 1 1 calc R . .
C70 C 0.39496(19) 0.6029(4) 0.2653(2) 0.0561(12) Uani 1 1 d . . .
H70 H 0.4329 0.6240 0.2833 0.067 Uiso 1 1 calc R . .
C71 C 0.32806(19) 0.4626(4) 0.23318(19) 0.0562(12) Uani 1 1 d . . .
H71 H 0.3181 0.3836 0.2288 0.067 Uiso 1 1 calc R . .
C72 C 0.2853(2) 0.5428(4) 0.21013(19) 0.0619(13) Uani 1 1 d . . .
H72 H 0.2478 0.5185 0.1907 0.074 Uiso 1 1 calc R . .
C73 C 0.3593(3) 0.2927(5) 0.3438(2) 0.0747(16) Uani 1 1 d . . .
C74 C 0.50149(19) 0.4072(4) 0.2304(2) 0.0560(12) Uani 1 1 d . . .
C75 C 0.8661(2) 1.6549(5) 0.8698(3) 0.0825(18) Uani 1 1 d . . .
C76 C 1.00225(19) 1.5667(4) 0.7399(2) 0.0562(12) 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'
S S 0.1246 0.1234 '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
N9 Co1 N10 176.04(15) . . ?
N9 Co1 N8 88.66(14) . . ?
N10 Co1 N8 87.66(14) . . ?
N9 Co1 N3 93.93(15) . . ?
N10 Co1 N3 89.82(14) . . ?
N8 Co1 N3 176.05(13) . . ?
N9 Co1 N5 87.15(15) . . ?
N10 Co1 N5 91.49(15) . . ?
N8 Co1 N5 91.44(13) . . ?
N3 Co1 N5 91.67(13) . . ?
N9 Co1 N1 87.66(15) . . ?
N10 Co1 N1 93.66(15) . . ?
N8 Co1 N1 87.89(13) . . ?
N3 Co1 N1 89.24(13) . . ?
N5 Co1 N1 174.77(15) . . ?
N11 Co2 N12 177.75(15) . . ?
N11 Co2 N2 90.02(15) . . ?
N12 Co2 N2 87.86(14) . . ?
N11 Co2 N4 92.33(15) . . ?
N12 Co2 N4 89.80(15) . . ?
N2 Co2 N4 177.46(15) . . ?
N11 Co2 N7 88.33(15) . . ?
N12 Co2 N7 90.89(15) . . ?
N2 Co2 N7 89.36(13) . . ?
N4 Co2 N7 91.66(13) . . ?
N11 Co2 N6 88.50(15) . . ?
N12 Co2 N6 92.23(15) . . ?
N2 Co2 N6 89.21(13) . . ?
N4 Co2 N6 89.90(13) . . ?
N7 Co2 N6 176.52(15) . . ?
C11 S1 C8 92.3(2) . . ?
C29 S2 C26 93.9(3) . . ?
C47 S3 C44 93.8(4) . . ?
C65 S4 C62 91.5(2) . . ?
C5 N1 C1 116.6(4) . . ?
C5 N1 Co1 122.2(4) . . ?
C1 N1 Co1 120.9(3) . . ?
C16 N2 C17 117.2(4) . . ?
C16 N2 Co2 122.0(3) . . ?
C17 N2 Co2 120.8(3) . . ?
C23 N3 C19 116.4(4) . . ?
C23 N3 Co1 121.0(3) . . ?
C19 N3 Co1 122.6(3) . . ?
C34 N4 C35 115.6(4) . . ?
C34 N4 Co2 122.5(3) . . ?
C35 N4 Co2 121.9(3) . . ?
C41 N5 C37 115.2(4) . . ?
C41 N5 Co1 120.7(3) . . ?
C37 N5 Co1 124.0(3) . . ?
C53 N6 C52 115.0(4) . . ?
C53 N6 Co2 123.6(3) . . ?
C52 N6 Co2 121.4(3) . . ?
C59 N7 C55 115.6(4) . . ?
C59 N7 Co2 123.5(4) . . ?
C55 N7 Co2 120.8(3) . . ?
C71 N8 C70 115.2(4) . . ?
C71 N8 Co1 123.2(3) . . ?
C70 N8 Co1 121.3(3) . . ?
C73 N9 Co1 150.2(4) . . ?
C74 N10 Co1 144.7(4) . . ?
C75 N11 Co2 156.3(4) . . ?
C76 N12 Co2 150.3(4) . . ?
N1 C1 C2 123.4(5) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 115.3(5) . . ?
C4 C3 C6 123.5(5) . . ?
C2 C3 C6 121.2(5) . . ?
C3 C4 C5 121.9(5) . . ?
N1 C5 C4 123.5(5) . . ?
C7 C6 C3 175.7(6) . . ?
C6 C7 C8 177.7(6) . . ?
C9 C8 C7 127.9(5) . . ?
C9 C8 S1 111.6(4) . . ?
C7 C8 S1 120.3(4) . . ?
C8 C9 C10 111.7(5) . . ?
C11 C10 C9 112.9(5) . . ?
C10 C11 C12 128.4(5) . . ?
C10 C11 S1 111.4(4) . . ?
C12 C11 S1 120.2(4) . . ?
C13 C12 C11 178.6(6) . . ?
C12 C13 C14 176.6(6) . . ?
C15 C14 C18 116.7(4) . . ?
C15 C14 C13 123.5(5) . . ?
C18 C14 C13 119.8(4) . . ?
C16 C15 C14 120.3(4) . . ?
N2 C16 C15 122.5(4) . . ?
N2 C17 C18 122.8(4) . . ?
C17 C18 C14 120.4(4) . . ?
N3 C19 C20 123.7(5) . . ?
C21 C20 C19 119.4(5) . . ?
C20 C21 C22 117.2(4) . . ?
C20 C21 C24 120.8(4) . . ?
C22 C21 C24 121.9(4) . . ?
C21 C22 C23 119.7(5) . . ?
N3 C23 C22 123.5(4) . . ?
C25 C24 C21 177.7(6) . . ?
C24 C25 C26 173.6(6) . . ?
C27 C26 C25 135.2(6) . . ?
C27 C26 S2 100.0(5) . . ?
C25 C26 S2 124.8(5) . . ?
C28 C27 C26 130.7(10) . . ?
C27 C28 C29 104.8(7) . . ?
C28 C29 C30 124.1(5) . 2_726 ?
C28 C29 S2 110.4(4) . . ?
C30 C29 S2 125.5(5) 2_726 . ?
C31 C30 C29 172.6(6) . 2_776 ?
C30 C31 C32 172.5(5) . . ?
C36 C32 C33 116.9(4) . . ?
C36 C32 C31 118.5(4) . . ?
C33 C32 C31 124.5(4) . . ?
C32 C33 C34 119.4(5) . . ?
N4 C34 C33 123.5(4) . . ?
N4 C35 C36 124.5(5) . . ?
C35 C36 C32 120.2(5) . . ?
N5 C37 C38 124.0(5) . . ?
C37 C38 C39 120.4(5) . . ?
C40 C39 C38 115.0(5) . . ?
C40 C39 C42 122.2(6) . . ?
C38 C39 C42 122.8(5) . . ?
C39 C40 C41 121.0(5) . . ?
N5 C41 C40 124.4(5) . . ?
C43 C42 C39 177.7(7) . . ?
C42 C43 C44 175.3(8) . . ?
C45 C44 C43 126.8(6) . . ?
C45 C44 S3 107.5(5) . . ?
C43 C44 S3 125.7(6) . . ?
C44 C45 C46 118.8(7) . . ?
C45 C46 C47 108.1(7) . . ?
C46 C47 C48 123.1(6) . . ?
C46 C47 S3 111.8(4) . . ?
C48 C47 S3 125.1(6) . . ?
C49 C48 C47 173.6(7) . . ?
C48 C49 C50 173.8(7) . . ?
C54 C50 C51 115.7(5) . . ?
C54 C50 C49 125.1(5) . . ?
C51 C50 C49 119.2(5) . . ?
C52 C51 C50 120.3(5) 2_625 . ?
N6 C52 C51 123.8(5) . 2_675 ?
N6 C53 C54 124.6(5) . 2_675 ?
C53 C54 C50 120.4(5) 2_625 . ?
N7 C55 C56 123.5(5) . . ?
C57 C56 C55 120.8(5) . . ?
C58 C57 C56 114.6(5) . . ?
C58 C57 C60 124.0(5) . . ?
C56 C57 C60 121.5(5) . . ?
C57 C58 C59 122.7(5) . . ?
N7 C59 C58 122.9(5) . . ?
C61 C60 C57 178.5(6) . . ?
C60 C61 C62 178.5(6) . . ?
C63 C62 C61 130.1(5) . . ?
C63 C62 S4 110.2(3) . . ?
C61 C62 S4 119.6(4) . . ?
C62 C63 C64 114.7(5) . . ?
C65 C64 C63 113.1(5) . . ?
C64 C65 C66 129.4(5) . . ?
C64 C65 S4 110.6(3) . . ?
C66 C65 S4 119.9(4) . . ?
C67 C66 C65 176.5(6) 1_656 . ?
C66 C67 C68 175.3(6) 1_454 . ?
C69 C68 C72 116.7(4) . . ?
C69 C68 C67 123.0(4) . . ?
C72 C68 C67 120.3(4) . . ?
C70 C69 C68 119.3(5) . . ?
N8 C70 C69 124.7(4) . . ?
N8 C71 C72 125.4(4) . . ?
C71 C72 C68 118.6(4) . . ?
N9 C73 S5 177.4(6) . . ?
N10 C74 S6 178.1(5) . . ?
N11 C75 S7 177.7(7) . . ?
N12 C76 S8 176.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N9 2.072(4) . ?
Co1 N10 2.084(4) . ?
Co1 N8 2.178(3) . ?
Co1 N3 2.186(3) . ?
Co1 N5 2.219(3) . ?
Co1 N1 2.234(3) . ?
Co2 N11 2.077(4) . ?
Co2 N12 2.099(4) . ?
Co2 N2 2.183(3) . ?
Co2 N4 2.184(3) . ?
Co2 N7 2.207(4) . ?
Co2 N6 2.215(4) . ?
S1 C11 1.697(5) . ?
S1 C8 1.712(5) . ?
S2 C29 1.666(6) . ?
S2 C26 1.700(5) . ?
S3 C47 1.683(6) . ?
S3 C44 1.705(6) . ?
S4 C65 1.718(5) . ?
S4 C62 1.727(5) . ?
S5 C73 1.601(6) . ?
S6 C74 1.639(6) . ?
S7 C75 1.634(7) . ?
S8 C76 1.617(6) . ?
N1 C5 1.311(6) . ?
N1 C1 1.323(6) . ?
N2 C16 1.332(5) . ?
N2 C17 1.336(5) . ?
N3 C23 1.309(5) . ?
N3 C19 1.327(6) . ?
N4 C34 1.325(5) . ?
N4 C35 1.333(6) . ?
N5 C41 1.310(6) . ?
N5 C37 1.329(6) . ?
N6 C53 1.333(6) . ?
N6 C52 1.347(6) . ?
N7 C59 1.318(6) . ?
N7 C55 1.322(6) . ?
N8 C71 1.322(5) . ?
N8 C70 1.341(5) . ?
N9 C73 1.130(6) . ?
N10 C74 1.148(5) . ?
N11 C75 1.131(6) . ?
N12 C76 1.154(5) . ?
C1 C2 1.391(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.358(7) . ?
C3 C6 1.439(7) . ?
C4 C5 1.360(7) . ?
C6 C7 1.169(6) . ?
C7 C8 1.436(7) . ?
C8 C9 1.365(7) . ?
C9 C10 1.422(7) . ?
C10 C11 1.364(7) . ?
C11 C12 1.435(7) . ?
C12 C13 1.181(6) . ?
C13 C14 1.430(7) . ?
C14 C15 1.373(6) . ?
C14 C18 1.375(6) . ?
C15 C16 1.367(6) . ?
C17 C18 1.356(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.364(7) . ?
C21 C22 1.365(6) . ?
C21 C24 1.445(6) . ?
C22 C23 1.386(6) . ?
C24 C25 1.188(6) . ?
C25 C26 1.432(7) . ?
C26 C27 1.283(8) . ?
C27 C28 1.244(8) . ?
C28 C29 1.373(7) . ?
C29 C30 1.409(7) 2_726 ?
C30 C31 1.190(6) . ?
C30 C29 1.409(7) 2_776 ?
C31 C32 1.440(6) . ?
C32 C36 1.368(7) . ?
C32 C33 1.372(6) . ?
C33 C34 1.388(6) . ?
C35 C36 1.349(7) . ?
C37 C38 1.379(7) . ?
C38 C39 1.397(7) . ?
C39 C40 1.348(7) . ?
C39 C42 1.411(7) . ?
C40 C41 1.395(7) . ?
C42 C43 1.215(7) . ?
C43 C44 1.405(8) . ?
C44 C45 1.347(9) . ?
C45 C46 1.386(9) . ?
C46 C47 1.401(9) . ?
C47 C48 1.422(7) . ?
C48 C49 1.186(7) . ?
C49 C50 1.435(7) . ?
C50 C54 1.379(7) . ?
C50 C51 1.392(7) . ?
C51 C52 1.362(7) 2_625 ?
C52 C51 1.362(7) 2_675 ?
C53 C54 1.356(7) 2_675 ?
C54 C53 1.356(7) 2_625 ?
C55 C56 1.381(7) . ?
C56 C57 1.367(7) . ?
C57 C58 1.346(7) . ?
C57 C60 1.426(6) . ?
C58 C59 1.368(7) . ?
C60 C61 1.193(6) . ?
C61 C62 1.418(7) . ?
C62 C63 1.322(7) . ?
C63 C64 1.389(7) . ?
C64 C65 1.341(7) . ?
C65 C66 1.419(6) . ?
C66 C67 1.196(6) 1_656 ?
C67 C66 1.196(6) 1_454 ?
C67 C68 1.439(6) . ?
C68 C69 1.392(6) . ?
C68 C72 1.399(6) . ?
C69 C70 1.355(6) . ?
C71 C72 1.364(6) . ?
