#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202732.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_7202732
loop_
_publ_author_name
'Krishnan, Subhashree Mallika'
'Patel, Niral M.'
'Knapp, Warren R.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Oxoanion and cation effects on the structural morphology of
 coordination polymers incorporating a kinked organodiimine tethering
 ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              503
_journal_paper_doi               10.1039/b701102d
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C40 H40 Co2 N16 O14'
_chemical_formula_weight         1086.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 133.517(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.00(2)
_cell_length_b                   15.522(16)
_cell_length_c                   16.523(17)
_cell_measurement_temperature    173(2)
_cell_volume                     4464(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.063(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0545
_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)+(0.0316P)²+19.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                9318
_reflns_number_total             10675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701102d.txt
_cod_data_source_block           mono2
_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_cell_volume        4463(8)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7202732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.74090(3) 0.99134(4) 1.00112(4) 0.01345(13) Uani 1 1 d . . .
Co2 Co 0.82874(3) 0.49898(4) 1.58671(4) 0.01463(13) Uani 1 1 d . . .
N1 N 0.7129(2) 0.9200(2) 1.8676(3) 0.0158(7) Uani 1 1 d . . .
N2 N 0.7556(2) 0.5992(2) 1.5658(3) 0.0185(8) Uani 1 1 d . . .
N3 N 0.6348(2) 0.7696(3) 1.5974(3) 0.0230(9) Uani 1 1 d D . .
H3N H 0.5842(12) 0.773(4) 1.546(3) 0.028 Uiso 1 1 d D . .
N4 N 0.6703(2) 1.0969(2) 0.8935(3) 0.0175(8) Uani 1 1 d . . .
N5 N 0.3401(2) 1.4407(2) 0.5562(3) 0.0164(7) Uani 1 1 d . . .
N6 N 0.5425(2) 1.3095(3) 0.6901(3) 0.0206(8) Uani 1 1 d D . .
H6N H 0.556(3) 1.335(3) 0.657(4) 0.025 Uiso 1 1 d D . .
N7 N 0.8137(2) 0.8925(2) 1.1231(3) 0.0169(8) Uani 1 1 d . . .
N8 N 0.8658(2) 0.5818(2) 1.5276(3) 0.0179(8) Uani 1 1 d . . .
N9 N 0.9402(2) 0.7360(3) 1.4078(3) 0.0205(8) Uani 1 1 d D . .
H9N H 0.9903(12) 0.737(3) 1.450(4) 0.025 Uiso 1 1 d D . .
N10 N 0.9004(2) 0.3964(2) 1.6153(3) 0.0174(8) Uani 1 1 d . . .
N11 N 1.2324(2) 0.0640(2) 1.9361(3) 0.0201(8) Uani 1 1 d . . .
N12 N 1.0312(2) 0.1866(3) 1.6591(3) 0.0222(8) Uani 1 1 d D . .
H12N H 1.004(3) 0.161(3) 1.593(3) 0.027 Uiso 1 1 d D . .
N13 N 0.6124(2) 0.9085(3) 0.9936(3) 0.0257(9) Uani 1 1 d . . .
N14 N 0.9369(2) 0.5769(3) 1.8332(3) 0.0248(9) Uani 1 1 d . . .
N15 N 0.9178(2) 0.9072(3) 0.8892(3) 0.0278(9) Uani 1 1 d . . .
N16 N 1.1410(2) 0.8753(3) 1.6005(4) 0.0261(9) Uani 1 1 d . . .
O1 O 0.74299(19) 1.0491(2) 1.1192(3) 0.0212(7) Uani 1 1 d D . .
H1A H 0.7835(17) 1.042(4) 1.186(2) 0.025 Uiso 1 1 d D . .
H1B H 0.7004(16) 1.029(3) 1.093(4) 0.025 Uiso 1 1 d D . .
O2 O 0.8109(2) 0.4311(2) 1.6773(3) 0.0236(7) Uani 1 1 d D . .
H2A H 0.7649(15) 0.417(3) 1.643(4) 0.028 Uiso 1 1 d D . .
H2B H 0.833(3) 0.456(3) 1.739(3) 0.028 Uiso 1 1 d D . .
O3 O 0.63527(19) 0.9237(2) 0.9441(3) 0.0222(7) Uani 1 1 d . . .
O4 O 0.6139(3) 0.9675(3) 1.0453(4) 0.0504(12) Uani 1 1 d . . .
O5 O 0.5879(2) 0.8366(2) 0.9870(3) 0.0322(8) Uani 1 1 d . . .
O6 O 0.9788(2) 0.6388(3) 1.8913(3) 0.0366(9) Uani 1 1 d . . .
O7 O 0.93037(19) 0.5539(2) 1.7530(3) 0.0249(7) Uani 1 1 d . . .
O8 O 0.8992(3) 0.5403(3) 1.8499(4) 0.0524(13) Uani 1 1 d . . .
O9 O 0.8698(2) 0.9674(3) 0.8348(3) 0.0394(10) Uani 1 1 d . . .
O10 O 0.9817(2) 0.9233(3) 0.9836(3) 0.0443(11) Uani 1 1 d . . .
O11 O 0.9022(3) 0.8345(3) 0.8509(3) 0.0415(10) Uani 1 1 d . . .
O12 O 1.0765(2) 0.8565(3) 1.5637(3) 0.0424(10) Uani 1 1 d . . .
O13 O 1.1964(2) 0.8790(3) 1.7017(3) 0.0479(11) Uani 1 1 d . . .
O14 O 1.1509(3) 0.8883(4) 1.5374(4) 0.0566(13) Uani 1 1 d . . .
C1 C 0.7583(2) 0.8609(3) 1.8790(4) 0.0180(9) Uani 1 1 d . . .
H1 H 0.8076 0.8541 1.9491 0.022 Uiso 1 1 calc R . .
C2 C 0.7366(3) 0.8089(3) 1.7926(4) 0.0199(9) Uani 1 1 d . . .
H2 H 0.7702 0.7680 1.8051 0.024 Uiso 1 1 calc R . .
C3 C 0.6635(3) 0.8194(3) 1.6871(4) 0.0175(9) Uani 1 1 d . . .
C4 C 0.6163(3) 0.8831(3) 1.6740(4) 0.0195(9) Uani 1 1 d . . .
H4 H 0.5676 0.8935 1.6043 0.023 Uiso 1 1 calc R . .
C5 C 0.6426(3) 0.9296(3) 1.7651(4) 0.0230(10) Uani 1 1 d . . .
H5 H 0.6099 0.9702 1.7553 0.028 Uiso 1 1 calc R . .
C6 C 0.7871(3) 0.6732(3) 1.6231(4) 0.0220(10) Uani 1 1 d . . .
H6 H 0.8367 0.6860 1.6558 0.026 Uiso 1 1 calc R . .
C7 C 0.7507(3) 0.7313(3) 1.6365(4) 0.0201(9) Uani 1 1 d . . .
H7 H 0.7755 0.7813 1.6779 0.024 Uiso 1 1 calc R . .
C8 C 0.6753(3) 0.7134(3) 1.5862(4) 0.0201(9) Uani 1 1 d . . .
C9 C 0.6397(3) 0.6398(3) 1.5216(4) 0.0241(10) Uani 1 1 d . . .
H9 H 0.5891 0.6271 1.4843 0.029 Uiso 1 1 calc R . .
C10 C 0.6818(3) 0.5863(3) 1.5146(4) 0.0248(10) Uani 1 1 d . . .
H10 H 0.6575 0.5371 1.4709 0.030 Uiso 1 1 calc R . .
C11 C 0.6880(3) 1.1436(3) 0.8455(4) 0.0287(11) Uani 1 1 d . . .
H11 H 0.7306 1.1273 0.8578 0.034 Uiso 1 1 calc R . .
C12 C 0.6467(3) 1.2139(3) 0.7793(5) 0.0278(11) Uani 1 1 d . . .
H12 H 0.6615 1.2446 0.7483 0.033 Uiso 1 1 calc R . .
C13 C 0.5819(2) 1.2389(3) 0.7589(4) 0.0197(9) Uani 1 1 d . . .
C14 C 0.5625(3) 1.1911(3) 0.8072(4) 0.0229(10) Uani 1 1 d . . .
H14 H 0.5199 1.2055 0.7958 0.028 Uiso 1 1 calc R . .
C15 C 0.6080(3) 1.1213(3) 0.8726(4) 0.0199(10) Uani 1 1 d . . .
H15 H 0.5944 1.0892 0.9043 0.024 Uiso 1 1 calc R . .
C16 C 0.3738(3) 1.3848(3) 0.6405(4) 0.0267(11) Uani 1 1 d . . .
H16 H 0.3503 1.3754 0.6668 0.032 Uiso 1 1 calc R . .
C17 C 0.4414(3) 1.3396(3) 0.6920(4) 0.0260(10) Uani 1 1 d . . .
H17 H 0.4633 1.3038 0.7527 0.031 Uiso 1 1 calc R . .
C18 C 0.4756(3) 1.3496(3) 0.6492(4) 0.0173(9) Uani 1 1 d . . .
C19 C 0.4417(3) 1.4085(3) 0.5627(4) 0.0214(10) Uani 1 1 d . . .
H19 H 0.4634 1.4193 0.5339 0.026 Uiso 1 1 calc R . .
C20 C 0.3755(3) 1.4506(3) 0.5199(4) 0.0228(10) Uani 1 1 d . . .
H20 H 0.3537 1.4888 0.4614 0.027 Uiso 1 1 calc R . .
C21 C 0.8893(3) 0.9018(3) 1.2092(4) 0.0204(9) Uani 1 1 d . . .
H21 H 0.9144 0.9444 1.2048 0.024 Uiso 1 1 calc R . .
C22 C 0.9327(3) 0.8515(3) 1.3047(4) 0.0215(10) Uani 1 1 d . . .
H22 H 0.9853 0.8606 1.3625 0.026 Uiso 1 1 calc R . .
C23 C 0.8962(3) 0.7868(3) 1.3129(4) 0.0168(9) Uani 1 1 d . . .
C24 C 0.8181(3) 0.7741(3) 1.2219(4) 0.0179(9) Uani 1 1 d . . .
H24 H 0.7920 0.7306 1.2230 0.022 Uiso 1 1 calc R . .
C25 C 0.7802(3) 0.8264(3) 1.1306(4) 0.0200(9) Uani 1 1 d . . .
H25 H 0.7282 0.8161 1.0697 0.024 Uiso 1 1 calc R . .
C26 C 0.8228(3) 0.6479(3) 1.4580(4) 0.0200(9) Uani 1 1 d . . .
H26 H 0.7757 0.6579 1.4358 0.024 Uiso 1 1 calc R . .
C27 C 0.8448(3) 0.7012(3) 1.4182(4) 0.0218(9) Uani 1 1 d . . .
H27 H 0.8139 0.7476 1.3730 0.026 Uiso 1 1 calc R . .
C28 C 0.9137(3) 0.6861(3) 1.4453(4) 0.0173(9) Uani 1 1 d . . .
C29 C 0.9611(3) 0.6206(3) 1.5229(4) 0.0204(9) Uani 1 1 d . . .
H29 H 1.0092 0.6102 1.5486 0.024 Uiso 1 1 calc R . .
C30 C 0.9347(3) 0.5720(3) 1.5600(4) 0.0180(9) Uani 1 1 d . . .
H30 H 0.9668 0.5289 1.6117 0.022 Uiso 1 1 calc R . .
C31 C 0.9538(3) 0.3590(3) 1.7142(4) 0.0211(10) Uani 1 1 d . . .
H31 H 0.9614 0.3807 1.7737 0.025 Uiso 1 1 calc R . .
C32 C 0.9985(3) 0.2905(3) 1.7350(4) 0.0208(10) Uani 1 1 d . . .
H32 H 1.0339 0.2665 1.8061 0.025 Uiso 1 1 calc R . .
C33 C 0.9908(2) 0.2575(3) 1.6505(4) 0.0181(9) Uani 1 1 d . . .
C34 C 0.9345(3) 0.2952(3) 1.5450(4) 0.0191(9) Uani 1 1 d . . .
H34 H 0.9257 0.2743 1.4843 0.023 Uiso 1 1 calc R . .
C35 C 0.8927(2) 0.3627(3) 1.5321(4) 0.0173(9) Uani 1 1 d . . .
H35 H 0.8565 0.3874 1.4616 0.021 Uiso 1 1 calc R . .
C36 C 1.2165(3) 0.1456(3) 1.9429(4) 0.0195(9) Uani 1 1 d . . .
H36 H 1.2521 0.1736 2.0113 0.023 Uiso 1 1 calc R . .
C37 C 1.1516(3) 0.1903(3) 1.8564(4) 0.0200(9) Uani 1 1 d . . .
H37 H 1.1436 0.2464 1.8662 0.024 Uiso 1 1 calc R . .
C38 C 1.0989(3) 0.1499(3) 1.7545(4) 0.0200(9) Uani 1 1 d . . .
C39 C 1.1167(3) 0.0668(3) 1.7446(4) 0.0242(10) Uani 1 1 d . . .
H39 H 1.0836 0.0383 1.6764 0.029 Uiso 1 1 calc R . .
C40 C 1.1826(3) 0.0284(3) 1.8353(4) 0.0244(10) Uani 1 1 d . . .
H40 H 1.1936 -0.0263 1.8264 0.029 Uiso 1 1 calc R . .
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'
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
O1 Co1 N1 165.71(14) . 1_554 ?
O1 Co1 N4 86.82(16) . . ?
N1 Co1 N4 91.88(16) 1_554 . ?
O1 Co1 N7 87.13(15) . . ?
N1 Co1 N7 94.22(16) 1_554 . ?
N4 Co1 N7 173.88(14) . . ?
O1 Co1 N5 94.88(14) . 4_575 ?
N1 Co1 N5 99.33(14) 1_554 4_575 ?
N4 Co1 N5 89.31(16) . 4_575 ?
N7 Co1 N5 90.29(16) . 4_575 ?
O1 Co1 O3 83.64(13) . . ?
N1 Co1 O3 82.12(13) 1_554 . ?
N4 Co1 O3 89.48(15) . . ?
N7 Co1 O3 90.77(15) . . ?
N5 Co1 O3 178.14(14) 4_575 . ?
O2 Co2 N11 90.72(17) . 4_454 ?
O2 Co2 N8 167.77(15) . . ?
N11 Co2 N8 101.47(17) 4_454 . ?
O2 Co2 N10 89.81(15) . . ?
N11 Co2 N10 88.69(16) 4_454 . ?
N8 Co2 N10 91.37(16) . . ?
O2 Co2 N2 86.20(15) . . ?
N11 Co2 N2 91.98(17) 4_454 . ?
N8 Co2 N2 92.40(16) . . ?
N10 Co2 N2 175.97(15) . . ?
O2 Co2 O7 84.31(16) . . ?
N11 Co2 O7 174.51(15) 4_454 . ?
N8 Co2 O7 83.54(17) . . ?
N10 Co2 O7 88.96(15) . . ?
N2 Co2 O7 90.03(15) . . ?
C1 N1 C5 116.6(4) . . ?
C1 N1 Co1 124.7(3) . 1_556 ?
C5 N1 Co1 118.5(3) . 1_556 ?
C6 N2 C10 115.3(4) . . ?
C6 N2 Co2 119.7(3) . . ?
C10 N2 Co2 123.8(3) . . ?
C3 N3 C8 127.9(4) . . ?
C3 N3 H3N 110(4) . . ?
C8 N3 H3N 122(4) . . ?
C15 N4 C11 116.5(4) . . ?
C15 N4 Co1 122.4(3) . . ?
C11 N4 Co1 121.0(3) . . ?
C16 N5 C20 115.1(4) . . ?
C16 N5 Co1 117.2(3) . 4_474 ?
C20 N5 Co1 127.6(3) . 4_474 ?
C13 N6 C18 131.5(4) . . ?
C13 N6 H6N 122(3) . . ?
C18 N6 H6N 106(3) . . ?
C21 N7 C25 116.0(4) . . ?
C21 N7 Co1 123.6(3) . . ?
C25 N7 Co1 118.3(3) . . ?
C26 N8 C30 115.8(4) . . ?
C26 N8 Co2 122.1(3) . . ?
C30 N8 Co2 122.1(3) . . ?
C23 N9 C28 126.6(4) . . ?
C23 N9 H9N 116(4) . . ?
C28 N9 H9N 117(3) . . ?
C31 N10 C35 114.8(4) . . ?
C31 N10 Co2 122.9(3) . . ?
C35 N10 Co2 122.3(3) . . ?
C40 N11 C36 115.6(4) . . ?
C40 N11 Co2 126.0(3) . 4 ?
C36 N11 Co2 118.2(3) . 4 ?
C38 N12 C33 128.5(4) . . ?
C38 N12 H12N 121(4) . . ?
C33 N12 H12N 110(4) . . ?
O5 N13 O4 121.1(4) . . ?
O5 N13 O3 119.9(4) . . ?
O4 N13 O3 118.9(4) . . ?
O6 N14 O8 120.5(4) . . ?
O6 N14 O7 118.5(4) . . ?
O8 N14 O7 120.9(4) . . ?
O11 N15 O10 120.6(5) . . ?
O11 N15 O9 121.0(4) . . ?
O10 N15 O9 118.5(4) . . ?
O13 N16 O14 119.1(5) . . ?
O13 N16 O12 119.4(4) . . ?
O14 N16 O12 121.5(5) . . ?
Co1 O1 H1A 115(4) . . ?
Co1 O1 H1B 97(4) . . ?
H1A O1 H1B 122(4) . . ?
Co2 O2 H2A 117(4) . . ?
Co2 O2 H2B 110(4) . . ?
H2A O2 H2B 112(4) . . ?
N13 O3 Co1 131.9(3) . . ?
N14 O7 Co2 129.3(3) . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
N3 C3 C2 123.6(4) . . ?
N3 C3 C4 118.8(4) . . ?
C2 C3 C4 117.6(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C7 124.3(4) . . ?
N2 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 N3 119.8(4) . . ?
C7 C8 N3 121.6(4) . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 125.4(4) . . ?
N2 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
N4 C11 C12 123.7(4) . . ?
N4 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N6 C13 C14 126.2(4) . . ?
N6 C13 C12 115.8(4) . . ?
C14 C13 C12 118.1(4) . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N4 C15 C14 124.4(4) . . ?
N4 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
N5 C16 C17 125.1(5) . . ?
N5 C16 H16 117.4 . . ?
C17 C16 H16 117.4 . . ?
C16 C17 C18 118.1(4) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N6 C18 C19 117.2(4) . . ?
N6 C18 C17 125.6(4) . . ?
C19 C18 C17 117.0(4) . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N5 C20 C19 125.1(5) . . ?
N5 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?
N7 C21 C22 123.9(4) . . ?
N7 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N9 C23 C24 123.6(4) . . ?
N9 C23 C22 118.6(4) . . ?
C24 C23 C22 117.7(4) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N7 C25 C24 124.2(4) . . ?
N7 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N8 C26 C27 123.3(4) . . ?
N8 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
N9 C28 C29 118.8(4) . . ?
N9 C28 C27 124.5(4) . . ?
C29 C28 C27 116.5(4) . . ?
C30 C29 C28 118.4(4) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N8 C30 C29 125.3(4) . . ?
N8 C30 H30 117.4 . . ?
C29 C30 H30 117.4 . . ?
N10 C31 C32 124.8(5) . . ?
N10 C31 H31 117.6 . . ?
C32 C31 H31 117.6 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 116.7(4) . . ?
C32 C33 N12 125.9(4) . . ?
C34 C33 N12 117.3(4) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N10 C35 C34 124.5(4) . . ?
N10 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
N11 C36 C37 124.8(4) . . ?
N11 C36 H36 117.6 . . ?
C37 C36 H36 117.6 . . ?
C36 C37 C38 118.2(4) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C37 C38 N12 125.0(4) . . ?
C37 C38 C39 117.6(4) . . ?
N12 C38 C39 117.2(4) . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N11 C40 C39 124.1(4) . . ?
N11 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
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 O1 2.116(4) . ?
Co1 N1 2.122(4) 1_554 ?
Co1 N4 2.137(4) . ?
Co1 N7 2.149(4) . ?
Co1 N5 2.151(4) 4_575 ?
Co1 O3 2.265(4) . ?
Co2 O2 2.102(4) . ?
Co2 N11 2.137(4) 4_454 ?
Co2 N8 2.144(4) . ?
Co2 N10 2.144(4) . ?
Co2 N2 2.188(4) . ?
Co2 O7 2.235(4) . ?
N1 C1 1.335(6) . ?
N1 C5 1.342(6) . ?
N2 C6 1.342(6) . ?
N2 C10 1.351(6) . ?
N3 C3 1.365(6) . ?
N3 C8 1.409(6) . ?
N3 H3N 0.88(2) . ?
N4 C15 1.337(6) . ?
N4 C11 1.341(6) . ?
N5 C16 1.340(6) . ?
N5 C20 1.344(6) . ?
N6 C13 1.380(6) . ?
N6 C18 1.388(6) . ?
N6 H6N 0.89(2) . ?
N7 C21 1.335(6) . ?
N7 C25 1.361(6) . ?
N8 C26 1.344(6) . ?
N8 C30 1.350(6) . ?
N9 C23 1.384(6) . ?
N9 C28 1.389(6) . ?
N9 H9N 0.882(19) . ?
N10 C31 1.329(6) . ?
N10 C35 1.360(6) . ?
N11 C40 1.330(6) . ?
N11 C36 1.351(6) . ?
N12 C38 1.386(6) . ?
N12 C33 1.408(6) . ?
N12 H12N 0.89(2) . ?
N13 O5 1.230(6) . ?
N13 O4 1.237(6) . ?
N13 O3 1.281(5) . ?
N14 O6 1.236(6) . ?
N14 O8 1.249(6) . ?
N14 O7 1.274(5) . ?
N15 O11 1.219(6) . ?
N15 O10 1.247(6) . ?
N15 O9 1.258(6) . ?
N16 O13 1.227(6) . ?
N16 O14 1.234(6) . ?
N16 O12 1.248(6) . ?
O1 H1A 0.831(19) . ?
O1 H1B 0.848(19) . ?
O2 H2A 0.850(19) . ?
O2 H2B 0.849(19) . ?
C1 C2 1.392(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(6) . ?
C4 C5 1.370(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.375(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(7) . ?
C9 C10 1.374(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(7) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.394(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(6) . ?
C19 C20 1.379(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.398(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(6) . ?
C24 C25 1.369(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.369(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.401(6) . ?
C29 C30 1.371(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(6) . ?
C34 C35 1.361(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.373(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.404(7) . ?
C39 C40 1.355(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
