#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:08:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/94/4129480.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_4129480
loop_
_publ_author_name
'Zhang, Shi-Yuan'
'Wojtas, Lukasz'
'Zaworotko, Michael J.'
_publ_section_title
;
 Structural Insight into Guest Binding Sites in a Porous Homochiral
 Metal-Organic Material.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12045
_journal_page_last               12049
_journal_paper_doi               10.1021/jacs.5b06760
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C56.33 H58.66 Co2 N8 O12'
_chemical_formula_weight         1157.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.7114(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2208(3)
_cell_length_b                   23.9660(9)
_cell_length_c                   11.4286(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2798.21(17)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34792
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.855
_diffrn_reflns_theta_min         3.688
_exptl_absorpt_coefficient_mu    5.213
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1205
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 4189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0252P)²+17.9615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                9486
_reflns_number_total             10071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b06760_si_006.cif
_cod_data_source_block           CMOM_1S_CH
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4129480
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.819
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.99598(14) -0.33949(6) -0.41947(12) 0.0171(3) Uani 1 1 d . . .
Co2 Co 0.49338(14) -0.25839(6) -0.43809(12) 0.0169(3) Uani 1 1 d . . .
O1 O 0.3058(6) -0.2924(3) -0.4384(6) 0.0213(14) Uani 1 1 d . . .
O2 O 0.8080(6) -0.3059(3) -0.4306(5) 0.0211(15) Uani 1 1 d . . .
O3 O 0.1850(6) -0.3685(3) -0.4148(5) 0.0204(15) Uani 1 1 d . . .
O4 O 0.6825(6) -0.2295(3) -0.4365(5) 0.0195(14) Uani 1 1 d . . .
N5 N 0.9957(8) -0.3463(4) -0.2285(6) 0.0228(17) Uani 1 1 d . U .
N6 N 0.4927(7) -0.2512(3) -1.2486(6) 0.0144(15) Uani 1 1 d . U .
N7 N 0.4969(8) -0.2572(4) -0.6281(6) 0.0243(17) Uani 1 1 d . U .
C8 C 1.1066(10) -0.3398(5) 0.3275(7) 0.023(2) Uani 1 1 d . U .
H8 H 1.1865 -0.3325 0.3692 0.028 Uiso 1 1 calc R U .
N9 N 1.0006(7) -0.3450(4) 0.3899(7) 0.0224(17) Uani 1 1 d . . .
C10 C 0.3841(10) -0.2634(5) -1.1894(8) 0.025(2) Uani 1 1 d . . .
H10 H 0.3070 -0.2741 -1.2321 0.029 Uiso 1 1 calc R U .
C11 C 0.6041(9) -0.2634(5) -0.6883(8) 0.0225(19) Uani 1 1 d . U .
H11 H 0.6836 -0.2709 -0.6461 0.027 Uiso 1 1 calc R U .
C12 C 1.1120(9) -0.3440(5) 0.2087(8) 0.023(2) Uani 1 1 d . . .
H12 H 1.1923 -0.3400 0.1698 0.027 Uiso 1 1 calc R U .
C13 C 0.6080(10) -0.2595(5) -0.8094(8) 0.028(2) Uani 1 1 d . U .
H13 H 0.6877 -0.2645 -0.8487 0.034 Uiso 1 1 calc R U .
C14 C 0.8833(9) -0.3374(5) -0.0491(8) 0.023(2) Uani 1 1 d . . .
H14 H 0.8050 -0.3279 -0.0109 0.028 Uiso 1 1 calc R U .
O15 O 0.5277(6) -0.3477(3) -0.4406(5) 0.0212(14) Uani 1 1 d D . .
H15 H 0.537(8) -0.349(4) -0.5169(19) 0.032 Uiso 1 1 d D U .
C16 C 0.9965(10) -0.3541(4) 0.1475(8) 0.022(2) Uani 1 1 d . . .
O17 O 1.0250(6) -0.2493(3) -0.4070(6) 0.0251(15) Uani 1 1 d D . .
H17 H 1.077(5) -0.229(3) -0.361(5) 0.038 Uiso 1 1 d D U .
C18 C 0.2916(9) -0.3438(4) -0.4240(7) 0.0168(18) Uani 1 1 d . . .
N19 N 0.0881(8) 0.0790(4) -0.5745(7) 0.0208(17) Uani 1 1 d . . .
C20 C 0.9914(9) -0.3548(4) 0.0167(8) 0.020(2) Uani 1 1 d . . .
C21 C 0.2147(9) 0.0719(4) -0.5971(8) 0.021(2) Uani 1 1 d . . .
H21 H 0.2619 0.1024 -0.6283 0.025 Uiso 1 1 calc R U .
C22 C 0.3810(9) -0.2609(5) -1.0678(8) 0.023(2) Uani 1 1 d . . .
H22 H 0.3014 -0.2684 -1.0300 0.028 Uiso 1 1 calc R U .
C23 C 0.8875(9) -0.3335(5) -0.1690(8) 0.023(2) Uani 1 1 d . U .
H23 H 0.8114 -0.3215 -0.2116 0.028 Uiso 1 1 calc R U .
C24 C 0.3860(9) -0.2458(4) -0.6897(7) 0.021(2) Uani 1 1 d . . .
H24 H 0.3076 -0.2404 -0.6486 0.025 Uiso 1 1 calc R U .
C25 C 0.8902(10) -0.3572(4) 0.3306(8) 0.022(2) Uani 1 1 d . . .
H25 H 0.8128 -0.3627 0.3732 0.026 Uiso 1 1 calc R U .
C26 C 0.4929(10) -0.2483(4) -0.8710(7) 0.022(2) Uani 1 1 d . . .
C27 C 0.7903(9) -0.2541(5) -0.4339(7) 0.0191(19) Uani 1 1 d . . .
N28 N 0.4135(8) -0.1765(4) -0.4531(7) 0.0221(18) Uani 1 1 d . . .
C29 C 0.5994(9) -0.2357(4) -1.1848(9) 0.023(2) Uani 1 1 d . . .
H29 H 0.6758 -0.2257 -1.2254 0.027 Uiso 1 1 calc R U .
C30 C 0.6048(10) -0.2333(5) -1.0637(9) 0.024(2) Uani 1 1 d . . .
H30 H 0.6830 -0.2221 -1.0231 0.029 Uiso 1 1 calc R U .
C31 C 1.0993(11) -0.3714(5) -0.0460(9) 0.028(2) Uani 1 1 d . . .
H31 H 1.1745 -0.3859 -0.0058 0.034 Uiso 1 1 calc R U .
C32 C 0.3814(10) -0.2414(4) -0.8096(8) 0.024(2) Uani 1 1 d . . .
H32 H 0.3007 -0.2337 -0.8497 0.029 Uiso 1 1 calc R U .
C33 C 1.0974(10) -0.3667(5) -0.1667(9) 0.027(2) Uani 1 1 d . U .
H33 H 1.1722 -0.3786 -0.2074 0.033 Uiso 1 1 calc R U .
C34 C 0.4141(9) -0.3813(4) -0.4184(8) 0.020(2) Uani 1 1 d D . .
H34 H 0.4051 -0.4102 -0.4812 0.024 Uiso 1 1 calc R U .
C35 C 0.4920(9) -0.2477(5) -1.0012(8) 0.023(2) Uani 1 1 d . . .
C36 C 0.2829(9) -0.0760(4) -0.5054(9) 0.022(2) Uani 1 1 d . . .
C37 C 0.8828(9) -0.3623(5) 0.2107(8) 0.023(2) Uani 1 1 d . . .
H37 H 0.8022 -0.3713 0.1715 0.028 Uiso 1 1 calc R U .
O38 O 1.0613(8) -0.2176(4) -0.0153(7) 0.049(2) Uani 1 1 d . . .
O39 O 0.4027(7) -0.3781(4) -0.7029(7) 0.0368(19) Uani 1 1 d . . .
C41 C 0.9127(9) -0.2162(5) -0.4288(8) 0.021(2) Uani 1 1 d D . .
H41 H 0.9043 -0.1889 -0.3632 0.026 Uiso 1 1 calc R U .
C42 C 0.2139(10) -0.0232(5) -0.5330(9) 0.025(2) Uani 1 1 d . . .
O43 O 0.6000(6) -0.3929(3) -0.6353(6) 0.0324(17) Uani 1 1 d . . .
N45 N 1.0261(9) -0.2125(4) -0.1188(8) 0.033(2) Uani 1 1 d . . .
N46 N 0.5207(9) -0.3901(4) -0.7207(8) 0.033(2) Uani 1 1 d . . .
C1 C 0.2795(10) 0.0223(5) -0.5771(10) 0.027(2) Uani 1 1 d . . .
H1 H 0.3698 0.0193 -0.5936 0.032 Uiso 1 1 calc R U .
C2 C 0.2356(11) -0.1137(5) -0.4244(10) 0.031(3) Uani 1 1 d . . .
H2 H 0.1565 -0.1061 -0.3856 0.037 Uiso 1 1 calc R U .
C3 C 0.4272(9) -0.4105(4) -0.3019(8) 0.023(2) Uani 1 1 d . . .
O5 O 1.1087(7) -0.2162(4) -0.1987(7) 0.041(2) Uani 1 1 d D . .
O6 O 0.9100(7) -0.2045(4) -0.1446(8) 0.045(2) Uani 1 1 d . . .
O7 O 0.5549(8) -0.3999(4) -0.8219(7) 0.052(3) Uani 1 1 d . . .
C9 C 0.3996(9) -0.0905(5) -0.5593(9) 0.025(2) Uani 1 1 d . . .
H9 H 0.4366 -0.0661 -0.6148 0.031 Uiso 1 1 calc R U .
C6 C 0.0234(10) 0.0337(5) -0.5375(10) 0.030(2) Uani 1 1 d . . .
H6 H -0.0681 0.0370 -0.5267 0.036 Uiso 1 1 calc R U .
C7 C 0.5108(12) -0.4140(5) -0.1021(10) 0.037(3) Uani 1 1 d . . .
H7 H 0.5676 -0.3993 -0.0425 0.044 Uiso 1 1 calc R U .
C15 C 0.3515(10) -0.4572(5) -0.2782(11) 0.034(3) Uani 1 1 d . . .
H15A H 0.2972 -0.4728 -0.3387 0.041 Uiso 1 1 calc R U .
C17 C 0.0798(11) -0.0160(5) -0.5147(11) 0.038(3) Uani 1 1 d . . .
H17A H 0.0292 -0.0461 -0.4864 0.046 Uiso 1 1 calc R U .
C19 C 0.5089(9) -0.3895(4) -0.2137(9) 0.026(2) Uani 1 1 d . . .
H19 H 0.5638 -0.3585 -0.2287 0.031 Uiso 1 1 calc R U .
C1A C 0.9186(10) -0.1839(4) -0.5447(9) 0.027(2) Uani 1 1 d . . .
C1B C 0.4601(9) -0.1402(4) -0.5312(8) 0.024(2) Uani 1 1 d . . .
H1B H 0.5388 -0.1494 -0.5689 0.028 Uiso 1 1 calc R U .
C1C C 0.9995(14) -0.2013(6) -0.6329(11) 0.048(3) Uani 1 1 d . U .
H1C H 1.0611 -0.2302 -0.6177 0.058 Uiso 1 1 calc R U .
C1D C 0.4328(12) -0.4586(5) -0.0771(11) 0.042(3) Uani 1 1 d . . .
H1D H 0.4317 -0.4739 -0.0004 0.051 Uiso 1 1 calc R U .
C1E C 0.3539(12) -0.4812(5) -0.1690(10) 0.039(3) Uani 1 1 d . . .
H1E H 0.3021 -0.5133 -0.1551 0.047 Uiso 1 1 calc R U .
C1F C 0.8381(11) -0.1390(5) -0.5627(11) 0.039(3) Uani 1 1 d . . .
H1F H 0.7847 -0.1263 -0.5016 0.047 Uiso 1 1 calc R U .
C1G C 0.8342(14) -0.1121(6) -0.6696(13) 0.056(4) Uani 1 1 d . . .
H1G H 0.7790 -0.0807 -0.6819 0.067 Uiso 1 1 calc R U .
C1H C 0.3046(11) -0.1621(5) -0.4007(10) 0.030(2) Uani 1 1 d . . .
H1H H 0.2719 -0.1867 -0.3433 0.036 Uiso 1 1 calc R U .
C1I C 0.9915(16) -0.1763(7) -0.7456(10) 0.061(4) Uani 1 1 d . U .
H1I H 1.0399 -0.1904 -0.8090 0.073 Uiso 1 1 calc R U .
C1J C 0.9111(19) -0.1313(9) -0.7584(17) 0.084(6) Uani 1 1 d . U .
H1J H 0.9078 -0.1122 -0.8313 0.101 Uiso 1 1 calc R U .
C1K C 0.1436(19) -0.0151(10) -0.9293(18) 0.070(6) Uani 0.867(15) 1 d . . P
H1KA H 0.0589 -0.0351 -0.9357 0.084 Uiso 0.867(15) 1 calc R U P
H1KB H 0.1296 0.0198 -0.8851 0.084 Uiso 0.867(15) 1 calc R U P
C1L C 0.7447(16) -0.0032(7) -0.3433(15) 0.049(4) Uani 0.852(15) 1 d . . P
H1LA H 0.7327 0.0348 -0.3760 0.058 Uiso 0.852(15) 1 calc R U P
H1LB H 0.7839 -0.0266 -0.4044 0.058 Uiso 0.852(15) 1 calc R U P
C1M C 0.241(2) -0.0506(9) -0.8635(16) 0.072(6) Uani 0.867(15) 1 d . . P
H1MA H 0.2018 -0.0633 -0.7898 0.086 Uiso 0.867(15) 1 calc R U P
H1MB H 0.3188 -0.0278 -0.8427 0.086 Uiso 0.867(15) 1 calc R U P
C1N C 0.187(2) -0.0012(8) -1.0474(19) 0.071(6) Uani 0.867(15) 1 d . . P
H1NA H 0.2631 0.0242 -1.0402 0.085 Uiso 0.867(15) 1 calc R U P
H1NB H 0.1157 0.0191 -1.0896 0.085 Uiso 0.867(15) 1 calc R U P
C1O C 0.8359(19) -0.0003(8) -0.242(2) 0.071(6) Uani 0.852(15) 1 d . . P
H1OA H 0.8028 0.0266 -0.1839 0.085 Uiso 0.852(15) 1 calc R U P
H1OB H 0.9225 0.0129 -0.2668 0.085 Uiso 0.852(15) 1 calc R U P
C1P C 0.224(3) -0.0504(13) -1.1184(18) 0.105(10) Uani 0.867(15) 1 d . . P
H1PA H 0.2611 -0.0376 -1.1928 0.126 Uiso 0.867(15) 1 calc R U P
H1PB H 0.1454 -0.0730 -1.1373 0.126 Uiso 0.867(15) 1 calc R U P
C1Q C 0.6167(18) -0.0260(8) -0.3159(18) 0.064(5) Uani 0.852(15) 1 d . . P
H1QA H 0.5622 -0.0294 -0.3886 0.076 Uiso 0.852(15) 1 calc R U P
H1QB H 0.5717 -0.0004 -0.2622 0.076 Uiso 0.852(15) 1 calc R U P
C1R C 0.718(2) -0.0817(7) -0.1520(15) 0.066(5) Uani 0.852(15) 1 d . . P
H1RA H 0.7283 -0.1195 -0.1181 0.079 Uiso 0.852(15) 1 calc R U P
H1RB H 0.6777 -0.0574 -0.0929 0.079 Uiso 0.852(15) 1 calc R U P
C1S C 0.6330(18) -0.0842(7) -0.2575(15) 0.055(4) Uani 0.852(15) 1 d . . P
H1SA H 0.5459 -0.0986 -0.2367 0.066 Uiso 0.852(15) 1 calc R U P
H1SB H 0.6710 -0.1105 -0.3140 0.066 Uiso 0.852(15) 1 calc R U P
C1T C 0.850(2) -0.0586(8) -0.185(2) 0.083(8) Uani 0.852(15) 1 d . . P
H1TA H 0.8919 -0.0844 -0.2398 0.100 Uiso 0.852(15) 1 calc R U P
H1TB H 0.9074 -0.0559 -0.1134 0.100 Uiso 0.852(15) 1 calc R U P
C1U C 0.283(2) -0.1008(9) -0.932(2) 0.085(8) Uani 0.867(15) 1 d . . P
H1UA H 0.3531 -0.1204 -0.8873 0.102 Uiso 0.867(15) 1 calc R U P
H1UB H 0.2076 -0.1268 -0.9408 0.102 Uiso 0.867(15) 1 calc R U P
C1V C 0.330(3) -0.0878(12) -1.049(3) 0.107(10) Uani 0.867(15) 1 d . . P
H1VA H 0.3447 -0.1228 -1.0923 0.129 Uiso 0.867(15) 1 calc R U P
H1VB H 0.4138 -0.0674 -1.0414 0.129 Uiso 0.867(15) 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Co1 O2 176.4(3) 1_655 .
O3 Co1 N19 93.9(3) 1_655 2_644
O2 Co1 N19 89.0(3) . 2_644
O3 Co1 N9 87.5(3) 1_655 1_554
O2 Co1 N9 90.6(3) . 1_554
N19 Co1 N9 86.2(3) 2_644 1_554
O3 Co1 O17 102.0(3) 1_655 .
O2 Co1 O17 75.2(3) . .
N19 Co1 O17 163.9(3) 2_644 .
N9 Co1 O17 96.7(3) 1_554 .
O3 Co1 N5 88.8(3) 1_655 .
O2 Co1 N5 93.5(3) . .
N19 Co1 N5 87.2(3) 2_644 .
N9 Co1 N5 172.2(4) 1_554 .
O17 Co1 N5 90.7(3) . .
O4 Co2 O1 176.6(3) . .
O4 Co2 N28 92.8(3) . .
O1 Co2 N28 90.6(3) . .
O4 Co2 O15 100.4(3) . .
O1 Co2 O15 76.3(3) . .
N28 Co2 O15 165.8(3) . .
O4 Co2 N6 89.7(3) . 1_556
O1 Co2 N6 90.1(3) . 1_556
N28 Co2 N6 89.7(3) . 1_556
O15 Co2 N6 95.6(3) . 1_556
O4 Co2 N7 87.8(3) . .
O1 Co2 N7 92.6(3) . .
N28 Co2 N7 85.7(3) . .
O15 Co2 N7 89.5(3) . .
N6 Co2 N7 174.7(4) 1_556 .
C18 O1 Co2 119.7(6) . .
C27 O2 Co1 121.1(6) . .
C18 O3 Co1 131.3(7) . 1_455
C27 O4 Co2 132.2(7) . .
C33 N5 C23 117.1(8) . .
C33 N5 Co1 122.1(6) . .
C23 N5 Co1 120.7(7) . .
C29 N6 C10 117.0(8) . .
C29 N6 Co2 122.4(6) . 1_554
C10 N6 Co2 120.7(6) . 1_554
C11 N7 C24 116.7(8) . .
C11 N7 Co2 123.9(6) . .
C24 N7 Co2 119.2(6) . .
N9 C8 C12 126.1(9) . .
N9 C8 H8 116.9 . .
C12 C8 H8 116.9 . .
C8 N9 C25 116.2(8) . .
C8 N9 Co1 125.2(6) . 1_556
C25 N9 Co1 118.5(6) . 1_556
N6 C10 C22 122.3(9) . .
N6 C10 H10 118.8 . .
C22 C10 H10 118.8 . .
N7 C11 C13 124.1(9) . .
N7 C11 H11 117.9 . .
C13 C11 H11 117.9 . .
C8 C12 C16 117.3(9) . .
C8 C12 H12 121.3 . .
C16 C12 H12 121.3 . .
C26 C13 C11 118.2(9) . .
C26 C13 H13 120.9 . .
C11 C13 H13 120.9 . .
C23 C14 C20 120.9(9) . .
C23 C14 H14 119.5 . .
C20 C14 H14 119.5 . .
C34 O15 Co2 114.6(5) . .
C34 O15 H15 106(4) . .
Co2 O15 H15 93(7) . .
C12 C16 C37 118.4(8) . .
C12 C16 C20 121.0(8) . .
C37 C16 C20 120.6(9) . .
C41 O17 Co1 115.9(6) . .
C41 O17 H17 106(5) . .
Co1 O17 H17 131(5) . .
O3 C18 O1 125.7(9) . .
O3 C18 C34 115.5(9) . .
O1 C18 C34 118.8(8) . .
C21 N19 C6 116.4(9) . .
C21 N19 Co1 120.1(7) . 2_654
C6 N19 Co1 123.2(7) . 2_654
C14 C20 C31 116.1(9) . .
C14 C20 C16 122.9(9) . .
C31 C20 C16 121.0(9) . .
N19 C21 C1 122.8(10) . .
N19 C21 H21 118.6 . .
C1 C21 H21 118.6 . .
C35 C22 C10 121.1(9) . .
C35 C22 H22 119.4 . .
C10 C22 H22 119.4 . .
N5 C23 C14 122.5(9) . .
N5 C23 H23 118.8 . .
C14 C23 H23 118.8 . .
N7 C24 C32 122.8(9) . .
N7 C24 H24 118.6 . .
C32 C24 H24 118.6 . .
N9 C25 C37 123.2(9) . .
N9 C25 H25 118.4 . .
C37 C25 H25 118.4 . .
C32 C26 C13 118.2(8) . .
C32 C26 C35 122.2(9) . .
C13 C26 C35 119.5(9) . .
O4 C27 O2 126.4(9) . .
O4 C27 C41 115.9(9) . .
O2 C27 C41 117.6(8) . .
C1H N28 C1B 116.9(9) . .
C1H N28 Co2 121.8(7) . .
C1B N28 Co2 120.4(6) . .
N6 C29 C30 124.1(9) . .
N6 C29 H29 118.0 . .
C30 C29 H29 118.0 . .
C29 C30 C35 119.0(10) . .
C29 C30 H30 120.5 . .
C35 C30 H30 120.5 . .
C33 C31 C20 120.2(10) . .
C33 C31 H31 119.9 . .
C20 C31 H31 119.9 . .
C26 C32 C24 119.9(9) . .
C26 C32 H32 120.0 . .
C24 C32 H32 120.0 . .
N5 C33 C31 123.0(9) . .
N5 C33 H33 118.5 . .
C31 C33 H33 118.5 . .
O15 C34 C3 111.3(8) . .
O15 C34 C18 109.0(8) . .
C3 C34 C18 111.0(7) . .
O15 C34 H34 108.5 . .
C3 C34 H34 108.5 . .
C18 C34 H34 108.5 . .
C22 C35 C30 116.4(9) . .
C22 C35 C26 121.9(9) . .
C30 C35 C26 121.7(9) . .
C2 C36 C9 116.8(9) . .
C2 C36 C42 121.7(9) . .
C9 C36 C42 121.5(9) . .
C25 C37 C16 118.7(9) . .
C25 C37 H37 120.7 . .
C16 C37 H37 120.7 . .
O17 C41 C1A 112.5(8) . .
O17 C41 C27 109.2(8) . .
C1A C41 C27 108.4(7) . .
O17 C41 H41 108.9 . .
C1A C41 H41 108.9 . .
C27 C41 H41 108.9 . .
C1 C42 C17 116.3(10) . .
C1 C42 C36 121.3(9) . .
C17 C42 C36 122.3(9) . .
O6 N45 O38 119.9(9) . .
O6 N45 O5 119.8(9) . .
O38 N45 O5 120.3(9) . .
O7 N46 O43 121.6(9) . .
O7 N46 O39 119.3(10) . .
O43 N46 O39 119.1(9) . .
C21 C1 C42 120.4(9) . .
C21 C1 H1 119.8 . .
C42 C1 H1 119.8 . .
C1H C2 C36 119.3(10) . .
C1H C2 H2 120.3 . .
C36 C2 H2 120.3 . .
C19 C3 C15 118.5(9) . .
C19 C3 C34 120.8(9) . .
C15 C3 C34 120.6(9) . .
C1B C9 C36 119.5(9) . .
C1B C9 H9 120.2 . .
C36 C9 H9 120.2 . .
C17 C6 N19 124.2(9) . .
C17 C6 H6 117.9 . .
N19 C6 H6 117.9 . .
C1D C7 C19 121.6(12) . .
C1D C7 H7 119.2 . .
C19 C7 H7 119.2 . .
C1E C15 C3 121.2(10) . .
C1E C15 H15A 119.4 . .
C3 C15 H15A 119.4 . .
C6 C17 C42 119.7(10) . .
C6 C17 H17A 120.1 . .
C42 C17 H17A 120.1 . .
C3 C19 C7 120.1(10) . .
C3 C19 H19 119.9 . .
C7 C19 H19 119.9 . .
C1F C1A C1C 119.8(11) . .
C1F C1A C41 119.2(9) . .
C1C C1A C41 121.0(10) . .
N28 C1B C9 123.3(9) . .
N28 C1B H1B 118.3 . .
C9 C1B H1B 118.3 . .
C1A C1C C1I 120.9(13) . .
C1A C1C H1C 119.5 . .
C1I C1C H1C 119.5 . .
C7 C1D C1E 117.8(11) . .
C7 C1D H1D 121.1 . .
C1E C1D H1D 121.1 . .
C15 C1E C1D 120.7(11) . .
C15 C1E H1E 119.6 . .
C1D C1E H1E 119.6 . .
C1A C1F C1G 120.1(12) . .
C1A C1F H1F 119.9 . .
C1G C1F H1F 119.9 . .
C1J C1G C1F 119.6(14) . .
C1J C1G H1G 120.2 . .
C1F C1G H1G 120.2 . .
N28 C1H C2 124.1(10) . .
N28 C1H H1H 118.0 . .
C2 C1H H1H 118.0 . .
C1J C1I C1C 116.6(14) . .
C1J C1I H1I 121.7 . .
C1C C1I H1I 121.7 . .
C1I C1J C1G 122.6(15) . .
C1I C1J H1J 118.7 . .
C1G C1J H1J 118.7 . .
C1N C1K C1M 112.1(19) . .
C1N C1K H1KA 109.2 . .
C1M C1K H1KA 109.2 . .
C1N C1K H1KB 109.2 . .
C1M C1K H1KB 109.2 . .
H1KA C1K H1KB 107.9 . .
C1Q C1L C1O 113.5(16) . .
C1Q C1L H1LA 108.9 . .
C1O C1L H1LA 108.9 . .
C1Q C1L H1LB 108.9 . .
C1O C1L H1LB 108.9 . .
H1LA C1L H1LB 107.7 . .
C1K C1M C1U 112.8(17) . .
C1K C1M H1MA 109.0 . .
C1U C1M H1MA 109.0 . .
C1K C1M H1MB 109.0 . .
C1U C1M H1MB 109.0 . .
H1MA C1M H1MB 107.8 . .
C1K C1N C1P 114.2(19) . .
C1K C1N H1NA 108.7 . .
C1P C1N H1NA 108.7 . .
C1K C1N H1NB 108.7 . .
C1P C1N H1NB 108.7 . .
H1NA C1N H1NB 107.6 . .
C1L C1O C1T 109.9(15) . .
C1L C1O H1OA 109.7 . .
C1T C1O H1OA 109.7 . .
C1L C1O H1OB 109.7 . .
C1T C1O H1OB 109.7 . .
H1OA C1O H1OB 108.2 . .
C1N C1P C1V 110.7(18) . .
C1N C1P H1PA 109.5 . .
C1V C1P H1PA 109.5 . .
C1N C1P H1PB 109.5 . .
C1V C1P H1PB 109.5 . .
H1PA C1P H1PB 108.1 . .
C1L C1Q C1S 110.1(15) . .
C1L C1Q H1QA 109.6 . .
C1S C1Q H1QA 109.6 . .
C1L C1Q H1QB 109.6 . .
C1S C1Q H1QB 109.6 . .
H1QA C1Q H1QB 108.2 . .
C1S C1R C1T 108.8(16) . .
C1S C1R H1RA 109.9 . .
C1T C1R H1RA 109.9 . .
C1S C1R H1RB 109.9 . .
C1T C1R H1RB 109.9 . .
H1RA C1R H1RB 108.3 . .
C1R C1S C1Q 111.7(15) . .
C1R C1S H1SA 109.3 . .
C1Q C1S H1SA 109.3 . .
C1R C1S H1SB 109.3 . .
C1Q C1S H1SB 109.3 . .
H1SA C1S H1SB 107.9 . .
C1R C1T C1O 111.1(17) . .
C1R C1T H1TA 109.4 . .
C1O C1T H1TA 109.4 . .
C1R C1T H1TB 109.4 . .
C1O C1T H1TB 109.4 . .
H1TA C1T H1TB 108.0 . .
C1V C1U C1M 114.2(19) . .
C1V C1U H1UA 108.7 . .
C1M C1U H1UA 108.7 . .
C1V C1U H1UB 108.7 . .
C1M C1U H1UB 108.7 . .
H1UA C1U H1UB 107.6 . .
C1U C1V C1P 110(2) . .
C1U C1V H1VA 109.7 . .
C1P C1V H1VA 109.7 . .
C1U C1V H1VB 109.7 . .
C1P C1V H1VB 109.7 . .
H1VA C1V H1VB 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.053(7) 1_655
Co1 O2 2.083(7) .
Co1 N19 2.134(9) 2_644
Co1 N9 2.184(8) 1_554
Co1 O17 2.185(7) .
Co1 N5 2.189(7) .
Co2 O4 2.053(7) .
Co2 O1 2.084(7) .
Co2 N28 2.132(9) .
Co2 O15 2.170(8) .
Co2 N6 2.173(7) 1_556
Co2 N7 2.173(8) .
O1 C18 1.251(13) .
O2 C27 1.256(14) .
O3 C18 1.248(11) .
O3 Co1 2.052(7) 1_455
O4 C27 1.248(11) .
N5 C33 1.333(14) .
N5 C23 1.350(12) .
N6 C29 1.346(12) .
N6 C10 1.350(12) .
N6 Co2 2.173(7) 1_554
N7 C11 1.320(13) .
N7 C24 1.344(12) .
C8 N9 1.320(13) .
C8 C12 1.364(13) .
C8 H8 0.9500 .
N9 C25 1.332(13) .
N9 Co1 2.184(8) 1_556
C10 C22 1.391(13) .
C10 H10 0.9500 .
C11 C13 1.389(13) .
C11 H11 0.9500 .
C12 C16 1.376(14) .
C12 H12 0.9500 .
C13 C26 1.380(14) .
C13 H13 0.9500 .
C14 C23 1.376(13) .
C14 C20 1.382(14) .
C14 H14 0.9500 .
O15 C34 1.442(11) .
O15 H15 0.879(15) .
C16 C37 1.400(13) .
C16 C20 1.495(13) .
O17 C41 1.412(12) .
O17 H17 0.878(15) .
C18 C34 1.541(13) .
N19 C21 1.338(12) .
N19 C6 1.347(13) .
N19 Co1 2.134(9) 2_654
C20 C31 1.391(14) .
C21 C1 1.377(15) .
C21 H21 0.9500 .
C22 C35 1.384(14) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C32 1.373(13) .
C24 H24 0.9500 .
C25 C37 1.376(13) .
C25 H25 0.9500 .
C26 C32 1.367(14) .
C26 C35 1.487(12) .
C27 C41 1.546(14) .
N28 C1H 1.325(13) .
N28 C1B 1.343(13) .
C29 C30 1.385(14) .
C29 H29 0.9500 .
C30 C35 1.418(14) .
C30 H30 0.9500 .
C31 C33 1.383(15) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C3 1.506(13) .
C34 H34 1.0000 .
C36 C2 1.389(15) .
C36 C9 1.402(14) .
C36 C42 1.478(13) .
C37 H37 0.9500 .
O38 N45 1.231(12) .
O39 N46 1.263(11) .
C41 C1A 1.537(14) .
C41 H41 1.0000 .
C42 C1 1.384(15) .
C42 C17 1.403(15) .
O43 N46 1.251(12) .
N45 O6 1.230(12) .
N45 O5 1.265(11) .
N46 O7 1.241(12) .
C1 H1 0.9500 .
C2 C1H 1.382(16) .
C2 H2 0.9500 .
C3 C19 1.384(14) .
C3 C15 1.393(15) .
C9 C1B 1.377(15) .
C9 H9 0.9500 .
C6 C17 1.346(16) .
C6 H6 0.9500 .
C7 C1D 1.370(18) .
C7 C19 1.403(15) .
C7 H7 0.9500 .
C15 C1E 1.374(16) .
C15 H15A 0.9500 .
C17 H17A 0.9500 .
C19 H19 0.9500 .
C1A C1F 1.366(16) .
C1A C1C 1.386(16) .
C1B H1B 0.9500 .
C1C C1I 1.420(17) .
C1C H1C 0.9500 .
C1D C1E 1.412(18) .
C1D H1D 0.9500 .
C1E H1E 0.9500 .
C1F C1G 1.381(17) .
C1F H1F 0.9500 .
C1G C1J 1.38(2) .
C1G H1G 0.9500 .
C1H H1H 0.9500 .
C1I C1J 1.36(2) .
C1I H1I 0.9500 .
C1J H1J 0.9500 .
C1K C1N 1.47(3) .
C1K C1M 1.49(3) .
C1K H1KA 0.9900 .
C1K H1KB 0.9900 .
C1L C1Q 1.46(2) .
C1L C1O 1.47(3) .
C1L H1LA 0.9900 .
C1L H1LB 0.9900 .
C1M C1U 1.51(3) .
C1M H1MA 0.9900 .
C1M H1MB 0.9900 .
C1N C1P 1.49(3) .
C1N H1NA 0.9900 .
C1N H1NB 0.9900 .
C1O C1T 1.55(3) .
C1O H1OA 0.9900 .
C1O H1OB 0.9900 .
C1P C1V 1.60(4) .
C1P H1PA 0.9900 .
C1P H1PB 0.9900 .
C1Q C1S 1.55(2) .
C1Q H1QA 0.9900 .
C1Q H1QB 0.9900 .
C1R C1S 1.46(2) .
C1R C1T 1.52(3) .
C1R H1RA 0.9900 .
C1R H1RB 0.9900 .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1T H1TA 0.9900 .
C1T H1TB 0.9900 .
C1U C1V 1.46(3) .
C1U H1UA 0.9900 .
C1U H1UB 0.9900 .
C1V H1VA 0.9900 .
C1V H1VB 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_4
C12 C8 N9 C25 2.4(18) . .
C12 C8 N9 Co1 178.9(9) . 1_556
C29 N6 C10 C22 -0.7(16) . .
Co2 N6 C10 C22 178.0(8) 1_554 .
C24 N7 C11 C13 -1.0(17) . .
Co2 N7 C11 C13 -176.2(9) . .
N9 C8 C12 C16 0.5(19) . .
N7 C11 C13 C26 0.4(19) . .
C8 C12 C16 C37 -3.3(16) . .
C8 C12 C16 C20 175.2(10) . .
Co1 O3 C18 O1 0.4(13) 1_455 .
Co1 O3 C18 C34 -178.7(6) 1_455 .
Co2 O1 C18 O3 175.0(6) . .
Co2 O1 C18 C34 -5.8(10) . .
C23 C14 C20 C31 -4.0(16) . .
C23 C14 C20 C16 173.5(10) . .
C12 C16 C20 C14 -147.0(11) . .
C37 C16 C20 C14 31.5(16) . .
C12 C16 C20 C31 30.4(15) . .
C37 C16 C20 C31 -151.1(11) . .
C6 N19 C21 C1 -4.1(15) . .
Co1 N19 C21 C1 169.6(8) 2_654 .
N6 C10 C22 C35 -2.5(18) . .
C33 N5 C23 C14 4.5(17) . .
Co1 N5 C23 C14 179.9(9) . .
C20 C14 C23 N5 -0.1(18) . .
C11 N7 C24 C32 1.2(16) . .
Co2 N7 C24 C32 176.6(8) . .
C8 N9 C25 C37 -2.5(16) . .
Co1 N9 C25 C37 -179.2(8) 1_556 .
C11 C13 C26 C32 0.1(17) . .
C11 C13 C26 C35 -175.8(10) . .
Co2 O4 C27 O2 -0.5(13) . .
Co2 O4 C27 C41 -177.7(5) . .
Co1 O2 C27 O4 -177.4(6) . .
Co1 O2 C27 C41 -0.3(10) . .
C10 N6 C29 C30 2.1(16) . .
Co2 N6 C29 C30 -176.7(8) 1_554 .
N6 C29 C30 C35 -0.2(17) . .
C14 C20 C31 C33 3.8(16) . .
C16 C20 C31 C33 -173.7(10) . .
C13 C26 C32 C24 0.1(17) . .
C35 C26 C32 C24 175.9(10) . .
N7 C24 C32 C26 -0.8(17) . .
C23 N5 C33 C31 -4.7(17) . .
Co1 N5 C33 C31 180.0(9) . .
C20 C31 C33 N5 0.6(18) . .
Co2 O15 C34 C3 -111.1(7) . .
Co2 O15 C34 C18 11.7(9) . .
O3 C18 C34 O15 174.9(7) . .
O1 C18 C34 O15 -4.3(11) . .
O3 C18 C34 C3 -62.1(11) . .
O1 C18 C34 C3 118.7(9) . .
C10 C22 C35 C30 4.3(17) . .
C10 C22 C35 C26 -176.1(11) . .
C29 C30 C35 C22 -2.9(16) . .
C29 C30 C35 C26 177.5(10) . .
C32 C26 C35 C22 -24.4(17) . .
C13 C26 C35 C22 151.4(12) . .
C32 C26 C35 C30 155.2(11) . .
C13 C26 C35 C30 -29.1(16) . .
N9 C25 C37 C16 -0.3(17) . .
C12 C16 C37 C25 3.2(16) . .
C20 C16 C37 C25 -175.3(10) . .
Co1 O17 C41 C1A -109.9(8) . .
Co1 O17 C41 C27 10.5(9) . .
O4 C27 C41 O17 170.5(7) . .
O2 C27 C41 O17 -6.9(11) . .
O4 C27 C41 C1A -66.6(10) . .
O2 C27 C41 C1A 115.9(9) . .
C2 C36 C42 C1 155.8(11) . .
C9 C36 C42 C1 -23.8(15) . .
C2 C36 C42 C17 -23.2(16) . .
C9 C36 C42 C17 157.1(11) . .
N19 C21 C1 C42 0.8(16) . .
C17 C42 C1 C21 2.1(16) . .
C36 C42 C1 C21 -177.0(9) . .
C9 C36 C2 C1H 0.4(16) . .
C42 C36 C2 C1H -179.3(10) . .
O15 C34 C3 C19 23.9(12) . .
C18 C34 C3 C19 -97.7(10) . .
O15 C34 C3 C15 -160.0(9) . .
C18 C34 C3 C15 78.4(12) . .
C2 C36 C9 C1B 0.6(15) . .
C42 C36 C9 C1B -179.7(9) . .
C21 N19 C6 C17 4.8(17) . .
Co1 N19 C6 C17 -168.7(10) 2_654 .
C19 C3 C15 C1E 2.1(16) . .
C34 C3 C15 C1E -174.1(10) . .
N19 C6 C17 C42 -2.0(19) . .
C1 C42 C17 C6 -1.5(17) . .
C36 C42 C17 C6 177.5(11) . .
C15 C3 C19 C7 -2.3(15) . .
C34 C3 C19 C7 173.9(9) . .
C1D C7 C19 C3 -0.2(17) . .
O17 C41 C1A C1F -161.7(10) . .
C27 C41 C1A C1F 77.5(12) . .
O17 C41 C1A C1C 21.4(14) . .
C27 C41 C1A C1C -99.5(12) . .
C1H N28 C1B C9 -0.9(15) . .
Co2 N28 C1B C9 168.8(8) . .
C36 C9 C1B N28 -0.4(15) . .
C1F C1A C1C C1I -6(2) . .
C41 C1A C1C C1I 171.1(12) . .
C19 C7 C1D C1E 2.9(18) . .
C3 C15 C1E C1D 0.6(18) . .
C7 C1D C1E C15 -3.0(18) . .
C1C C1A C1F C1G 2.1(18) . .
C41 C1A C1F C1G -174.9(11) . .
C1A C1F C1G C1J 1(2) . .
C1B N28 C1H C2 2.1(17) . .
Co2 N28 C1H C2 -167.5(9) . .
C36 C2 C1H N28 -1.9(19) . .
C1A C1C C1I C1J 7(2) . .
C1C C1I C1J C1G -4(3) . .
C1F C1G C1J C1I 0(3) . .
C1N C1K C1M C1U -51(3) . .
C1M C1K C1N C1P 53(3) . .
C1Q C1L C1O C1T 55(2) . .
C1K C1N C1P C1V -53(3) . .
C1O C1L C1Q C1S -55(2) . .
C1T C1R C1S C1Q -58(2) . .
C1L C1Q C1S C1R 57(2) . .
C1S C1R C1T C1O 58(2) . .
C1L C1O C1T C1R -56(3) . .
C1K C1M C1U C1V 53(3) . .
C1M C1U C1V C1P -52(3) . .
C1N C1P C1V C1U 52(3) . .
