#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:25:42 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247305.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_7247305
loop_
_publ_author_name
'Huang, Wei-Chun'
'Chen, Wei-Hao'
'Chen, Chia-Ling'
'Liao, Tsung-Te'
'Chen, Yi-Wun'
'Chen, Jhy-Der'
_publ_section_title
;
 Formation of entangled Co(ii) coordination polymers based on
 bis-pyridyl-bis-amide and angular dicarboxylate ligands: a structural
 comparison
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5575
_journal_page_last               5587
_journal_paper_doi               10.1039/D3CE00803G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C57 H60 Co2 N7 O15'
_chemical_formula_weight         1200.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-08-06 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3467(3)
_cell_length_b                   24.9926(4)
_cell_length_c                   17.2868(3)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.18
_cell_volume                     6080.25(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.447
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       plate
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11954
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1341P)²+0.9640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6292
_reflns_number_total             11954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00803g2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7247304--7247313.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247305
_shelx_shelxl_version_number     2019/1
_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   0.837
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23899(5) 0.24875(3) 0.24114(4) 0.0378(2) Uani 1 1 d . . . . .
Co2 Co 0.11118(5) 0.29312(3) 0.08398(4) 0.0393(2) Uani 1 1 d . . . . .
N5 N 0.1060(16) -0.0272(9) 0.5868(12) 0.303(9) Uiso 1 1 d D . . . .
C49 C 0.0492(16) -0.0375(9) 0.6473(15) 0.320(12) Uiso 1 1 d . . . . .
H49A H 0.021246 -0.072440 0.639528 0.479 Uiso 1 1 calc R U . . .
H49B H 0.089330 -0.035600 0.698622 0.479 Uiso 1 1 calc R U . . .
H49C H -0.000110 -0.011085 0.643384 0.479 Uiso 1 1 calc R U . . .
C50 C 0.1462(19) 0.0175(12) 0.5912(16) 0.370(16) Uiso 1 1 d . . . . .
H50A H 0.181506 0.020764 0.549636 0.555 Uiso 1 1 calc R U . . .
H50B H 0.099143 0.045308 0.586041 0.555 Uiso 1 1 calc R U . . .
H50C H 0.188583 0.020793 0.641280 0.555 Uiso 1 1 calc R U . . .
C51 C 0.080(2) -0.0572(10) 0.5105(11) 0.401(17) Uiso 1 1 d D . . . .
H51A H 0.028541 -0.082315 0.503491 0.482 Uiso 1 1 d R U . . .
O13 O 0.1054(12) -0.0335(7) 0.4549(10) 0.337(8) Uiso 1 1 d D . . . .
N6 N -0.3094(8) 0.1075(4) -1.0416(7) 0.174(4) Uiso 1 1 d D . . . .
C52 C -0.386(2) 0.0690(10) -1.0190(13) 0.371(14) Uiso 1 1 d D . . . .
H52A H -0.420187 0.075420 -0.977092 0.445 Uiso 1 1 d R U . . .
C53 C -0.2285(13) 0.1347(7) -1.0001(10) 0.228(7) Uiso 1 1 d . . . . .
H53A H -0.216500 0.123744 -0.945836 0.342 Uiso 1 1 calc R U . . .
H53B H -0.174505 0.126157 -1.022987 0.342 Uiso 1 1 calc R U . . .
H53C H -0.239689 0.172545 -1.003331 0.342 Uiso 1 1 calc R U . . .
C54 C -0.3281(14) 0.1213(7) -1.1158(14) 0.330(13) Uiso 1 1 d D . . . .
H54A H -0.383236 0.102251 -1.142426 0.496 Uiso 1 1 calc R U . . .
H54B H -0.340059 0.159068 -1.119938 0.496 Uiso 1 1 calc R U . . .
H54C H -0.274874 0.112680 -1.139594 0.496 Uiso 1 1 calc R U . . .
O14 O -0.4263(18) 0.0350(9) -1.0663(18) 1.07(6) Uiso 1 1 d D . . . .
N7 N 0.3017(12) 0.4615(7) 0.3351(8) 0.213(6) Uiso 1 1 d . . . . .
C55 C 0.3762(15) 0.4916(8) 0.3002(12) 0.282(10) Uiso 1 1 d . . . . .
H55A H 0.354822 0.527539 0.287570 0.423 Uiso 1 1 calc R U . . .
H55B H 0.434999 0.492486 0.337851 0.423 Uiso 1 1 calc R U . . .
H55C H 0.385847 0.473820 0.253149 0.423 Uiso 1 1 calc R U . . .
C56 C 0.3274(18) 0.4101(12) 0.3545(16) 0.375(15) Uiso 1 1 d . . . . .
H56A H 0.385911 0.402067 0.337770 0.562 Uiso 1 1 calc R U . . .
H56B H 0.335885 0.405593 0.410569 0.562 Uiso 1 1 calc R U . . .
H56C H 0.278607 0.386234 0.328764 0.562 Uiso 1 1 calc R U . . .
C57 C 0.219(2) 0.4833(8) 0.3528(17) 0.358(15) Uiso 1 1 d D . . . .
H57A H 0.179693 0.467796 0.385632 0.429 Uiso 1 1 d R U . . .
O15 O 0.1965(15) 0.5293(8) 0.3296(13) 0.393(11) Uiso 1 1 d D . . . .
O1 O -0.2216(8) 0.1940(5) -0.2437(7) 0.051(3) Uani 0.5 1 d . . P A 1
O2 O -0.388(3) 0.1913(17) -0.919(3) 0.102(9) Uani 0.5 1 d . . P B 1
O5 O 0.3925(19) -0.0416(11) 0.4103(17) 0.072(6) Uani 0.5 1 d . . P C 1
O10 O -0.1354(8) 0.4653(3) 0.3945(6) 0.043(2) Uani 0.5 1 d . . P D 1
O1' O -0.2372(10) 0.2138(5) -0.2433(8) 0.051(4) Uiso 0.5 1 d . . P A 2
O2' O -0.401(2) 0.2125(16) -0.916(2) 0.103(11) Uani 0.5 1 d . . P B 2
O5' O 0.365(2) -0.0545(11) 0.393(2) 0.104(11) Uani 0.5 1 d . . P C 2
O10' O -0.1015(7) 0.4704(5) 0.4140(6) 0.044(4) Uiso 0.5 1 d . . P D 2
O3 O 0.3348(3) 0.18083(15) 0.2350(2) 0.0499(10) Uani 1 1 d . . . . .
O4 O 0.2048(2) 0.17514(14) 0.2838(2) 0.0429(9) Uani 1 1 d . . . . .
O6 O 0.6899(3) -0.20169(16) 0.3164(2) 0.0571(11) Uani 1 1 d . . . . .
O7 O 0.7728(3) -0.16798(15) 0.4277(2) 0.0519(10) Uani 1 1 d . . . . .
O8 O 0.1299(3) 0.29698(14) 0.2612(2) 0.0454(9) Uani 1 1 d . . . . .
O9 O 0.0510(3) 0.33649(15) 0.1528(2) 0.0512(10) Uani 1 1 d . . . . .
O11 O -0.0054(3) 0.71085(15) 0.3726(2) 0.0485(10) Uani 1 1 d . . . . .
O12 O -0.1558(3) 0.72041(14) 0.3817(2) 0.0411(9) Uani 1 1 d . . . . .
N1 N 0.0310(3) 0.28819(18) -0.0253(2) 0.0424(11) Uani 1 1 d . . . . .
N2 N -0.1060(3) 0.25800(19) -0.2568(2) 0.0482(12) Uani 1 1 d . . . . .
H2A H -0.080851 0.274000 -0.291780 0.058 Uiso 1 1 calc R U . . .
N3 N -0.5493(4) 0.2083(2) -0.9103(3) 0.0725(18) Uani 1 1 d . . . . .
H3A H -0.587463 0.207064 -0.877578 0.087 Uiso 1 1 calc R U . . .
N4 N -0.6858(3) 0.23111(18) -1.1447(3) 0.0444(11) Uani 1 1 d . . . . .
C1 C -0.0486(4) 0.2593(3) -0.0409(3) 0.0516(16) Uani 1 1 d . . . . .
H1A H -0.071444 0.245241 0.001613 0.062 Uiso 1 1 calc R U . . .
C2 C -0.0995(4) 0.2489(3) -0.1154(3) 0.0532(16) Uani 1 1 d . . . . .
H2B H -0.155016 0.228789 -0.122485 0.064 Uiso 1 1 calc R U . . .
C3 C -0.0663(4) 0.2691(2) -0.1799(3) 0.0387(13) Uani 1 1 d . . . . .
C4 C 0.0141(4) 0.3009(2) -0.1641(3) 0.0446(14) Uani 1 1 d . . . . .
H4A H 0.036424 0.316856 -0.205544 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0609(4) 0.3093(2) -0.0887(3) 0.0452(14) Uani 1 1 d . . . . .
H5A H 0.115487 0.330217 -0.080230 0.054 Uiso 1 1 calc R U . . .
C6 C -0.1812(5) 0.2244(3) -0.2854(3) 0.0603(18) Uani 1 1 d . . . . .
C7 C -0.2090(11) 0.2263(6) -0.3729(8) 0.055(4) Uiso 0.5 1 d . . P A 1
H7A H -0.237619 0.260807 -0.388423 0.066 Uiso 0.5 1 calc R U P A 1
H7B H -0.152351 0.223114 -0.395404 0.066 Uiso 0.5 1 calc R U P A 1
C8 C -0.2761(10) 0.1839(6) -0.4055(8) 0.063(4) Uiso 0.5 1 d . . P A 1
H8A H -0.335950 0.189483 -0.388473 0.076 Uiso 0.5 1 calc R U P A 1
H8B H -0.250966 0.149479 -0.385490 0.076 Uiso 0.5 1 calc R U P A 1
C9 C -0.2940(12) 0.1835(7) -0.4995(8) 0.072(4) Uiso 0.5 1 d . . P A 1
H9A H -0.308508 0.219769 -0.518091 0.087 Uiso 0.5 1 calc R U P A 1
H9B H -0.235368 0.173118 -0.515420 0.087 Uiso 0.5 1 calc R U P A 1
C10 C -0.3592(16) 0.1533(10) -0.5338(12) 0.129(7) Uiso 0.5 1 d . . P A 1
H10A H -0.414236 0.160023 -0.510254 0.155 Uiso 0.5 1 calc R U P A 1
H10B H -0.339173 0.116895 -0.520146 0.155 Uiso 0.5 1 calc R U P A 1
C11 C -0.3959(12) 0.1549(9) -0.6291(11) 0.122(7) Uiso 0.5 1 d D . P A 1
H11A H -0.441046 0.126040 -0.643932 0.146 Uiso 0.5 1 calc R U P A 1
H11B H -0.429390 0.188303 -0.642936 0.146 Uiso 0.5 1 calc R U P A 1
C12 C -0.3216(12) 0.1501(12) -0.6747(7) 0.128(8) Uiso 0.5 1 d D . P A 1
H12A H -0.288978 0.116157 -0.663316 0.154 Uiso 0.5 1 calc R U P A 1
H12B H -0.275520 0.178583 -0.660519 0.154 Uiso 0.5 1 calc R U P A 1
C13 C -0.3628(11) 0.1533(6) -0.7581(8) 0.079(5) Uiso 0.5 1 d D . P A 1
H13A H -0.310477 0.156338 -0.785893 0.095 Uiso 0.5 1 calc R U P A 1
H13B H -0.393034 0.119081 -0.773008 0.095 Uiso 0.5 1 calc R U P A 1
C14 C -0.4311(9) 0.1944(5) -0.7896(7) 0.051(3) Uiso 0.5 1 d D . P A 1
H14A H -0.408261 0.227985 -0.764950 0.061 Uiso 0.5 1 calc R U P A 1
H14B H -0.490180 0.186105 -0.772775 0.061 Uiso 0.5 1 calc R U P A 1
C7' C -0.1888(9) 0.2095(5) -0.3732(7) 0.043(4) Uiso 0.5 1 d D . P A 2
H7'A H -0.210854 0.240976 -0.404250 0.052 Uiso 0.5 1 calc R U P A 2
H7'B H -0.125200 0.201862 -0.381388 0.052 Uiso 0.5 1 calc R U P A 2
C8' C -0.2513(11) 0.1636(5) -0.4064(7) 0.074(5) Uiso 0.5 1 d D . P A 2
H8'A H -0.315129 0.168915 -0.396945 0.089 Uiso 0.5 1 calc R U P A 2
H8'B H -0.226638 0.130420 -0.381270 0.089 Uiso 0.5 1 calc R U P A 2
C9' C -0.2528(13) 0.1610(7) -0.4933(7) 0.103(6) Uiso 0.5 1 d D . P A 2
H9'A H -0.276381 0.194887 -0.516571 0.124 Uiso 0.5 1 calc R U P A 2
H9'B H -0.187901 0.157069 -0.500940 0.124 Uiso 0.5 1 calc R U P A 2
C10' C -0.3113(14) 0.1170(7) -0.5374(8) 0.124(7) Uiso 0.5 1 d D . P A 2
H10C H -0.374781 0.118096 -0.525787 0.149 Uiso 0.5 1 calc R U P A 2
H10D H -0.283302 0.082727 -0.519536 0.149 Uiso 0.5 1 calc R U P A 2
C11' C -0.3178(15) 0.1216(6) -0.6248(8) 0.126(7) Uiso 0.5 1 d D . P A 2
H11C H -0.255233 0.113632 -0.635260 0.151 Uiso 0.5 1 calc R U P A 2
H11D H -0.359805 0.093351 -0.649204 0.151 Uiso 0.5 1 calc R U P A 2
C12' C -0.3505(19) 0.1725(7) -0.6676(9) 0.133(9) Uiso 0.5 1 d D . P A 2
H12C H -0.299383 0.198315 -0.654692 0.159 Uiso 0.5 1 calc R U P A 2
H12D H -0.403470 0.186059 -0.646102 0.159 Uiso 0.5 1 calc R U P A 2
C13' C -0.3807(18) 0.1715(8) -0.7557(9) 0.136(9) Uiso 0.5 1 d D . P A 2
H13C H -0.324494 0.168470 -0.778766 0.163 Uiso 0.5 1 calc R U P A 2
H13D H -0.419063 0.139788 -0.770524 0.163 Uiso 0.5 1 calc R U P A 2
C14' C -0.4363(13) 0.2196(7) -0.7901(10) 0.089(6) Uiso 0.5 1 d D . P A 2
H14C H -0.399365 0.252243 -0.780117 0.107 Uiso 0.5 1 calc R U P A 2
H14D H -0.495085 0.223449 -0.770844 0.107 Uiso 0.5 1 calc R U P A 2
C15 C -0.4542(6) 0.2034(4) -0.8782(4) 0.098(3) Uani 1 1 d . . . . .
C16 C -0.5910(4) 0.2150(3) -0.9890(3) 0.0538(16) Uani 1 1 d . . . . .
C17 C -0.5413(5) 0.2189(3) -1.0501(4) 0.078(2) Uani 1 1 d . . . . .
H17A H -0.475418 0.216364 -1.040251 0.094 Uiso 1 1 calc R U . . .
C18 C -0.5913(5) 0.2267(3) -1.1254(4) 0.069(2) Uani 1 1 d . . . . .
H18A H -0.557078 0.228950 -1.165781 0.083 Uiso 1 1 calc R U . . .
C19 C -0.7318(4) 0.2277(2) -1.0851(3) 0.0452(14) Uani 1 1 d . . . . .
H19A H -0.797706 0.230698 -1.096481 0.054 Uiso 1 1 calc R U . . .
C20 C -0.6886(4) 0.2201(2) -1.0082(3) 0.0496(15) Uani 1 1 d . . . . .
H20A H -0.724710 0.218404 -0.969089 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2808(4) 0.1545(2) 0.2701(3) 0.0412(13) Uani 1 1 d . . . . .
C22 C 0.3066(4) 0.0996(2) 0.2994(3) 0.0420(13) Uani 1 1 d . . . . .
C23 C 0.2484(4) 0.0713(2) 0.3400(3) 0.0475(14) Uani 1 1 d . . . . .
H23A H 0.191062 0.086402 0.346193 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2728(5) 0.0220(2) 0.3712(4) 0.0564(16) Uani 1 1 d . . . . .
H24A H 0.232671 0.003454 0.398017 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3570(5) 0.0004(3) 0.3622(4) 0.0650(19) Uani 1 1 d . . . . .
C26 C 0.4146(5) 0.0266(3) 0.3189(5) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.470733 0.010818 0.311105 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3886(5) 0.0758(2) 0.2878(4) 0.0671(19) Uani 1 1 d . . . . .
H27A H 0.427032 0.093297 0.258307 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4599(6) -0.0754(3) 0.3928(6) 0.079(2) Uani 1 1 d . . . . .
C29 C 0.5371(7) -0.0730(3) 0.4516(7) 0.110(3) Uani 1 1 d . . . . .
H29A H 0.536894 -0.051269 0.495189 0.131 Uiso 1 1 calc R U . . .
C30 C 0.6189(5) -0.1041(3) 0.4461(5) 0.085(2) Uani 1 1 d . . . . .
H30A H 0.673654 -0.101703 0.484858 0.102 Uiso 1 1 calc R U . . .
C31 C 0.6157(4) -0.1376(2) 0.3830(3) 0.0479(14) Uani 1 1 d . . . . .
C32 C 0.5347(5) -0.1404(3) 0.3266(4) 0.080(2) Uani 1 1 d . . . . .
H32A H 0.531343 -0.164218 0.284804 0.096 Uiso 1 1 calc R U . . .
C33 C 0.4565(6) -0.1077(4) 0.3313(5) 0.096(3) Uani 1 1 d . . . . .
H33A H 0.402588 -0.108631 0.291548 0.115 Uiso 1 1 calc R U . . .
C34 C 0.6991(4) -0.1716(2) 0.3761(3) 0.0428(13) Uani 1 1 d . . . . .
C35 C 0.0705(4) 0.3304(2) 0.2267(3) 0.0407(13) Uani 1 1 d . . . . .
C36 C 0.0199(4) 0.3656(2) 0.2734(3) 0.0407(13) Uani 1 1 d . . . . .
C37 C 0.0379(4) 0.3637(2) 0.3548(3) 0.0513(15) Uani 1 1 d . . . . .
H37A H 0.080851 0.338668 0.380704 0.062 Uiso 1 1 calc R U . . .
C38 C -0.0060(5) 0.3978(2) 0.3982(3) 0.0590(17) Uani 1 1 d . . . . .
H38A H 0.007840 0.396369 0.452975 0.071 Uiso 1 1 calc R U . . .
C39 C -0.0705(5) 0.4340(2) 0.3603(4) 0.0604(17) Uani 1 1 d . . . . .
C40 C -0.0912(6) 0.4363(3) 0.2792(4) 0.079(2) Uani 1 1 d . . . . .
H40A H -0.135714 0.460662 0.253515 0.095 Uiso 1 1 calc R U . . .
C41 C -0.0451(5) 0.4022(3) 0.2363(4) 0.0655(19) Uani 1 1 d . . . . .
H41A H -0.058277 0.404026 0.181560 0.079 Uiso 1 1 calc R U . . .
C42 C -0.1064(5) 0.5225(2) 0.3940(4) 0.0550(16) Uani 1 1 d . . . . .
C43 C -0.0262(5) 0.5443(2) 0.3750(4) 0.0604(17) Uani 1 1 d . . . . .
H43A H 0.022949 0.522417 0.365939 0.072 Uiso 1 1 calc R U . . .
C44 C -0.0194(4) 0.5987(2) 0.3696(3) 0.0535(16) Uani 1 1 d . . . . .
H44A H 0.034951 0.613840 0.356846 0.064 Uiso 1 1 calc R U . . .
C45 C -0.0930(4) 0.6318(2) 0.3829(3) 0.0389(13) Uani 1 1 d . . . . .
C46 C -0.1730(4) 0.6088(2) 0.4016(3) 0.0503(15) Uani 1 1 d . . . . .
H46A H -0.222834 0.630463 0.410060 0.060 Uiso 1 1 calc R U . . .
C47 C -0.1797(5) 0.5542(2) 0.4079(4) 0.0550(16) Uani 1 1 d . . . . .
H47A H -0.233324 0.538870 0.421559 0.066 Uiso 1 1 calc R U . . .
C48 C -0.0827(4) 0.6910(2) 0.3781(3) 0.0381(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Co1 O8 101.53(17) 2_655 . ?
O6 Co1 O4 155.36(17) 2_655 . ?
O8 Co1 O4 102.67(14) . . ?
O6 Co1 N4 95.73(17) 2_655 4_667 ?
O8 Co1 N4 88.31(16) . 4_667 ?
O4 Co1 N4 89.56(16) . 4_667 ?
O6 Co1 O3 94.05(17) 2_655 . ?
O8 Co1 O3 164.39(15) . . ?
O4 Co1 O3 61.73(14) . . ?
N4 Co1 O3 91.05(16) 4_667 . ?
O6 Co1 O12 87.44(14) 2_655 2_545 ?
O8 Co1 O12 93.43(13) . 2_545 ?
O4 Co1 O12 86.57(13) . 2_545 ?
N4 Co1 O12 176.02(15) 4_667 2_545 ?
O3 Co1 O12 86.32(14) . 2_545 ?
O6 Co1 C21 124.75(19) 2_655 . ?
O8 Co1 C21 133.69(18) . . ?
O4 Co1 C21 31.09(16) . . ?
N4 Co1 C21 88.73(17) 4_667 . ?
O3 Co1 C21 30.71(16) . . ?
O12 Co1 C21 87.48(15) 2_545 . ?
O9 Co2 O7 105.89(17) . 2_655 ?
O9 Co2 O12 119.19(15) . 2_545 ?
O7 Co2 O12 104.66(16) 2_655 2_545 ?
O9 Co2 N1 111.67(17) . . ?
O7 Co2 N1 105.85(17) 2_655 . ?
O12 Co2 N1 108.51(16) 2_545 . ?
C50 N5 C49 115(2) . . ?
C50 N5 C51 122(3) . . ?
C49 N5 C51 118(2) . . ?
O13 C51 N5 113(2) . . ?
C54 N6 C53 111.3(13) . . ?
C54 N6 C52 112.7(10) . . ?
C53 N6 C52 135.7(15) . . ?
O14 C52 N6 120.9(19) . . ?
C56 N7 C57 121(2) . . ?
C56 N7 C55 112.7(19) . . ?
C57 N7 C55 125.8(19) . . ?
O15 C57 N7 118(3) . . ?
C28 O5 C25 122.3(18) . . ?
C39 O10 C42 108.6(7) . . ?
C28 O5' C25 110.0(17) . . ?
C42 O10' C39 117.1(9) . . ?
C21 O3 Co1 86.0(3) . . ?
C21 O4 Co1 91.3(3) . . ?
C34 O6 Co1 142.9(4) . 2_645 ?
C34 O7 Co2 120.4(4) . 2_645 ?
C35 O8 Co1 141.0(4) . . ?
C35 O9 Co2 121.1(3) . . ?
C48 O12 Co2 108.6(3) . 2 ?
C48 O12 Co1 113.9(3) . 2 ?
Co2 O12 Co1 94.17(14) 2 2 ?
C1 N1 C5 116.0(4) . . ?
C1 N1 Co2 122.2(4) . . ?
C5 N1 Co2 121.4(4) . . ?
C3 N2 C6 128.2(5) . . ?
C15 N3 C16 127.7(6) . . ?
C19 N4 C18 115.7(5) . . ?
C19 N4 Co1 119.8(4) . 4_464 ?
C18 N4 Co1 124.1(4) . 4_464 ?
N1 C1 C2 124.7(5) . . ?
C1 C2 C3 118.7(5) . . ?
N2 C3 C4 118.8(5) . . ?
N2 C3 C2 124.3(5) . . ?
C4 C3 C2 116.9(5) . . ?
C5 C4 C3 121.0(5) . . ?
N1 C5 C4 122.6(5) . . ?
O1' C6 N2 118.8(8) . . ?
O1 C6 N2 125.1(7) . . ?
O1 C6 C7 122.5(9) . . ?
N2 C6 C7 112.4(7) . . ?
O1' C6 C7' 127.4(9) . . ?
N2 C6 C7' 113.5(6) . . ?
C8 C7 C6 113.1(11) . . ?
C7 C8 C9 111.0(12) . . ?
C10 C9 C8 116.2(16) . . ?
C9 C10 C11 121.8(19) . . ?
C12 C11 C10 114.9(14) . . ?
C11 C12 C13 109.6(15) . . ?
C14 C13 C12 121.8(15) . . ?
C13 C14 C15 118.8(10) . . ?
C8' C7' C6 118.9(9) . . ?
C7' C8' C9' 107.9(10) . . ?
C10' C9' C8' 116.0(11) . . ?
C9' C10' C11' 112.0(13) . . ?
C12' C11' C10' 121.0(15) . . ?
C11' C12' C13' 119.2(14) . . ?
C14' C13' C12' 114.6(14) . . ?
C13' C14' C15 98.9(12) . . ?
O2' C15 N3 119(2) . . ?
O2 C15 N3 124(2) . . ?
O2 C15 C14 117.8(19) . . ?
N3 C15 C14 115.0(8) . . ?
O2' C15 C14' 121(2) . . ?
N3 C15 C14' 109.5(9) . . ?
C20 C16 N3 118.2(5) . . ?
C20 C16 C17 117.1(5) . . ?
N3 C16 C17 124.6(6) . . ?
C18 C17 C16 118.8(6) . . ?
N4 C18 C17 124.5(6) . . ?
N4 C19 C20 124.2(5) . . ?
C19 C20 C16 119.7(6) . . ?
O3 C21 O4 120.7(5) . . ?
O3 C21 C22 120.8(5) . . ?
O4 C21 C22 118.5(5) . . ?
O3 C21 Co1 63.2(3) . . ?
O4 C21 Co1 57.6(3) . . ?
C22 C21 Co1 172.0(4) . . ?
C27 C22 C23 118.3(5) . . ?
C27 C22 C21 121.1(5) . . ?
C23 C22 C21 120.7(5) . . ?
C24 C23 C22 121.9(5) . . ?
C25 C24 C23 118.6(6) . . ?
C24 C25 O5 117.8(11) . . ?
C24 C25 C26 120.8(6) . . ?
O5 C25 C26 119.9(11) . . ?
C24 C25 O5' 109.8(12) . . ?
C26 C25 O5' 128.7(12) . . ?
C27 C26 C25 119.6(6) . . ?
C26 C27 C22 120.7(6) . . ?
C33 C28 C29 121.7(7) . . ?
C33 C28 O5 129.7(15) . . ?
C29 C28 O5 108.6(15) . . ?
C33 C28 O5' 109.4(15) . . ?
C29 C28 O5' 127.6(16) . . ?
C28 C29 C30 119.4(8) . . ?
C31 C30 C29 119.0(7) . . ?
C32 C31 C30 119.5(6) . . ?
C32 C31 C34 119.9(5) . . ?
C30 C31 C34 120.6(6) . . ?
C31 C32 C33 120.5(7) . . ?
C28 C33 C32 119.7(7) . . ?
O7 C34 O6 124.6(5) . . ?
O7 C34 C31 118.9(5) . . ?
O6 C34 C31 116.5(5) . . ?
O8 C35 O9 123.8(5) . . ?
O8 C35 C36 119.7(5) . . ?
O9 C35 C36 116.5(5) . . ?
C41 C36 C37 118.2(5) . . ?
C41 C36 C35 120.2(5) . . ?
C37 C36 C35 121.5(5) . . ?
C38 C37 C36 121.5(5) . . ?
C39 C38 C37 119.4(5) . . ?
C38 C39 C40 120.6(6) . . ?
C38 C39 O10 126.8(7) . . ?
C40 C39 O10 111.7(7) . . ?
C38 C39 O10' 112.1(7) . . ?
C40 C39 O10' 126.9(7) . . ?
C39 C40 C41 119.3(6) . . ?
C36 C41 C40 121.0(5) . . ?
O10' C42 C43 116.3(7) . . ?
O10' C42 C47 121.0(8) . . ?
C43 C42 C47 121.3(6) . . ?
C43 C42 O10 129.2(6) . . ?
C47 C42 O10 109.2(7) . . ?
C44 C43 C42 119.1(6) . . ?
C43 C44 C45 120.7(6) . . ?
C46 C45 C44 119.0(5) . . ?
C46 C45 C48 121.5(5) . . ?
C44 C45 C48 119.5(5) . . ?
C47 C46 C45 120.5(5) . . ?
C46 C47 C42 119.4(6) . . ?
O11 C48 O12 121.5(5) . . ?
O11 C48 C45 120.2(5) . . ?
O12 C48 C45 118.2(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 O6 1.989(4) 2_655 ?
Co1 O8 2.058(4) . ?
Co1 O4 2.076(4) . ?
Co1 N4 2.118(4) 4_667 ?
Co1 O3 2.199(4) . ?
Co1 O12 2.334(3) 2_545 ?
Co1 C21 2.457(5) . ?
Co2 O9 1.932(4) . ?
Co2 O7 1.972(4) 2_655 ?
Co2 O12 1.979(4) 2_545 ?
Co2 N1 2.015(4) . ?
N5 C50 1.25(3) . ?
N5 C49 1.47(3) . ?
N5 C51 1.5000(10) . ?
C51 O13 1.2401(10) . ?
N6 C54 1.30(2) . ?
N6 C53 1.414(17) . ?
N6 C52 1.57(3) . ?
C52 O14 1.2402(10) . ?
N7 C56 1.36(3) . ?
N7 C57 1.39(3) . ?
N7 C55 1.53(2) . ?
C57 O15 1.2400(10) . ?
O1 C6 1.262(13) . ?
O2 C15 1.33(3) . ?
O5 C28 1.36(3) . ?
O5 C25 1.37(3) . ?
O10 C39 1.429(11) . ?
O10 C42 1.491(11) . ?
O1' C6 1.214(16) . ?
O2' C15 1.12(4) . ?
O5' C28 1.46(3) . ?
O5' C25 1.47(3) . ?
O10' C42 1.346(13) . ?
O10' C39 1.433(13) . ?
O3 C21 1.258(6) . ?
O4 C21 1.269(6) . ?
O6 C34 1.263(6) . ?
O7 C34 1.247(6) . ?
O8 C35 1.257(6) . ?
O9 C35 1.264(6) . ?
O11 C48 1.236(6) . ?
O12 C48 1.293(6) . ?
N1 C1 1.334(7) . ?
N1 C5 1.358(7) . ?
N2 C3 1.369(6) . ?
N2 C6 1.381(8) . ?
N3 C15 1.375(9) . ?
N3 C16 1.386(7) . ?
N4 C19 1.331(7) . ?
N4 C18 1.336(7) . ?
C1 C2 1.377(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.362(7) . ?
C6 C7 1.489(15) . ?
C6 C7' 1.545(13) . ?
C7 C8 1.469(18) . ?
C8 C9 1.596(18) . ?
C9 C10 1.26(2) . ?
C10 C11 1.63(2) . ?
C11 C12 1.4500(10) . ?
C12 C13 1.4503(10) . ?
C13 C14 1.4501(10) . ?
C14 C15 1.520(14) . ?
C7' C8' 1.5000(10) . ?
C8' C9' 1.5002(10) . ?
C9' C10' 1.4998(10) . ?
C10' C11' 1.5000(10) . ?
C11' C12' 1.5000(10) . ?
C12' C13' 1.5002(10) . ?
C13' C14' 1.5000(10) . ?
C14' C15 1.549(19) . ?
C16 C20 1.380(8) . ?
C16 C17 1.389(8) . ?
C17 C18 1.372(8) . ?
C19 C20 1.366(7) . ?
C21 C22 1.486(7) . ?
C22 C27 1.368(8) . ?
C22 C23 1.384(7) . ?
C23 C24 1.364(7) . ?
C24 C25 1.358(8) . ?
C25 C26 1.382(9) . ?
C26 C27 1.364(8) . ?
C28 C33 1.329(11) . ?
C28 C29 1.351(12) . ?
C29 C30 1.427(10) . ?
C30 C31 1.369(8) . ?
C31 C32 1.365(8) . ?
C31 C34 1.491(8) . ?
C32 C33 1.403(9) . ?
C35 C36 1.476(7) . ?
C36 C41 1.374(7) . ?
C36 C37 1.381(7) . ?
C37 C38 1.367(8) . ?
C38 C39 1.367(8) . ?
C39 C40 1.377(8) . ?
C40 C41 1.379(8) . ?
C42 C43 1.369(9) . ?
C42 C47 1.375(8) . ?
C43 C44 1.368(8) . ?
C44 C45 1.395(7) . ?
C45 C46 1.377(7) . ?
C45 C48 1.490(8) . ?
C46 C47 1.374(8) . ?
