#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:21:57 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/27/7232723.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_7232723
loop_
_publ_author_name
'Sikiti, Phumile'
'Bezuidenhout, Charl X.'
'van Heerden, Dewald P.'
'Barbour, Leonard J.'
_publ_section_title
;
 A new dynamic framework with direct in situ visualisation of breathing
 under CO2 gas pressure
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3415
_journal_paper_doi               10.1039/C9CE00418A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C44 H36 Co2 N4 O10'
_chemical_formula_weight         898.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.071(3)
_cell_length_b                   7.8976(6)
_cell_length_c                   23.8471(17)
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.398
_cell_measurement_theta_min      2.442
_cell_volume                     5540.7(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_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  0.0016
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.750
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0961 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.9255. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1391
_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)+(0.0559P)²+75.4920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2845
_refine_ls_wR_factor_ref         0.3033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4463
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00418a4.cif
_cod_data_source_block           19bar
_cod_depositor_comments
'Adding full bibliography for 7232721--7232725.cif.'
_cod_original_cell_volume        5540.6(8)
_cod_database_code               7232723
_shelx_shelxl_version_number     2016/6
_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   0.846
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_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'
'-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_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
O4A O 0.4335(5) 0.0572(17) 0.5350(6) 0.044(3) Uani 0.5098 1 d . . P A 2
O2B O 0.4339(5) 0.944(2) 0.9271(6) 0.056(3) Uani 0.4902 1 d . . P B 1
N2A N 0.7199(6) 0.310(2) 1.0356(9) 0.047(4) Uani 0.47 1 d . U P C 4
O5B O 0.4950(4) 0.1909(15) 0.5731(4) 0.049(3) Uani 0.4902 1 d . . P B 1
O1A O 0.4987(4) 0.8075(16) 0.9238(5) 0.058(3) Uani 0.5098 1 d . . P A 2
C17B C 0.6544(15) 0.470(6) 1.0643(10) 0.069(8) Uani 0.53 1 d . . P D 3
C22A C 0.7069(7) 0.298(3) 0.9691(10) 0.059(6) Uani 0.47 1 d . U P C 4
H22A H 0.693444 0.188750 0.957658 0.071 Uiso 0.47 1 calc R U P C 4
H22B H 0.684791 0.385202 0.954201 0.071 Uiso 0.47 1 calc R U P C 4
C14B C 0.4578(5) 0.113(2) 0.5761(6) 0.044(3) Uani 0.4902 1 d . . P B 1
C11A C 0.4279(5) 0.313(2) 0.5848(6) 0.047(3) Uani 0.5098 1 d . . P A 2
C21A C 0.7532(8) 0.179(3) 1.0536(12) 0.073(7) Uani 0.47 1 d . U P C 4
H21A H 0.761536 0.178267 1.095104 0.088 Uiso 0.47 1 calc R U P C 4
H21B H 0.739751 0.070101 1.041287 0.088 Uiso 0.47 1 calc R U P C 4
O3A O 0.3665(4) 0.623(2) 0.6874(6) 0.096(5) Uani 0.5098 1 d . . P A 2
O3B O 0.3660(4) 0.381(2) 0.7410(6) 0.097(5) Uani 0.4902 1 d . . P B 1
C16A C 0.6591(10) 0.615(5) 1.0692(10) 0.069(5) Uani 0.47 1 d . . P C 4
H16A H 0.685788 0.641064 1.095274 0.083 Uiso 0.47 1 calc R U P C 4
C20A C 0.6825(7) 0.300(3) 1.0623(10) 0.063(5) Uani 0.47 1 d . U P C 4
H20A H 0.692854 0.303577 1.103639 0.076 Uiso 0.47 1 calc R U P C 4
H20B H 0.666521 0.193728 1.052384 0.076 Uiso 0.47 1 calc R U P C 4
C2A C 0.4387(5) 0.8179(19) 0.8414(6) 0.050(4) Uani 0.5098 1 d . . P A 2
C7B C 0.4301(5) 0.683(2) 0.8749(6) 0.048(4) Uani 0.4902 1 d . . P B 1
C7A C 0.4581(6) 0.694(2) 0.8154(6) 0.057(4) Uani 0.5098 1 d . . P A 2
H7A H 0.486974 0.654992 0.832145 0.069 Uiso 0.5098 1 calc R U P A 2
C4A C 0.3739(5) 0.814(2) 0.7639(7) 0.058(4) Uani 0.5098 1 d . . P A 2
H4A H 0.345927 0.858670 0.745787 0.069 Uiso 0.5098 1 calc R U P A 2
C12B C 0.3960(6) 0.112(2) 0.6312(6) 0.055(4) Uani 0.4902 1 d . . P B 1
H12B H 0.384223 0.015836 0.611055 0.066 Uiso 0.4902 1 calc R U P B 1
C1B C 0.4549(5) 0.8004(19) 0.9243(6) 0.041(2) Uani 0.4902 1 d . . P B 1
C11B C 0.4353(6) 0.184(2) 0.6219(7) 0.051(4) Uani 0.4902 1 d . . P B 1
C1AA C 0.4624(5) 0.8820(19) 0.9009(5) 0.041(2) Uani 0.5098 1 d . . P A 2
C10A C 0.3978(7) 0.237(3) 0.6162(7) 0.063(4) Uani 0.5098 1 d . . P A 2
H10A H 0.391303 0.121884 0.614052 0.076 Uiso 0.5098 1 calc R U P A 2
C19A C 0.5781(5) 0.548(2) 0.9957(6) 0.052(4) Uani 0.47 1 d . . P C 4
H19A H 0.552166 0.532227 0.967217 0.062 Uiso 0.47 1 calc R U P C 4
C2B C 0.4442(5) 0.522(2) 0.8720(7) 0.055(4) Uani 0.4902 1 d . . P B 1
H2B H 0.468112 0.481044 0.899777 0.066 Uiso 0.4902 1 calc R U P B 1
C6B C 0.3945(6) 0.746(3) 0.8344(8) 0.064(5) Uani 0.4902 1 d . . P B 1
H6B H 0.384518 0.856283 0.837088 0.077 Uiso 0.4902 1 calc R U P B 1
C3A C 0.3966(5) 0.880(2) 0.8160(7) 0.058(4) Uani 0.5098 1 d . . P A 2
H3A H 0.383389 0.966389 0.833634 0.070 Uiso 0.5098 1 calc R U P A 2
C12A C 0.4380(5) 0.4822(18) 0.5891(6) 0.045(3) Uani 0.5098 1 d . . P A 2
H12A H 0.459067 0.526534 0.569420 0.054 Uiso 0.5098 1 calc R U P A 2
C10B C 0.4519(7) 0.326(2) 0.6545(7) 0.068(5) Uani 0.4902 1 d . . P B 1
H10B H 0.478047 0.378011 0.647840 0.081 Uiso 0.4902 1 calc R U P B 1
C8B C 0.3918(6) 0.316(3) 0.7030(8) 0.067(5) Uani 0.4902 1 d . . P B 1
C5A C 0.3929(6) 0.685(2) 0.7397(7) 0.068(5) Uani 0.5098 1 d . . P A 2
C8A C 0.3887(6) 0.518(3) 0.6539(7) 0.066(5) Uani 0.5098 1 d . . P A 2
C13A C 0.4170(6) 0.590(2) 0.6230(7) 0.066(5) Uani 0.5098 1 d . . P A 2
H13A H 0.422224 0.705914 0.624126 0.079 Uiso 0.5098 1 calc R U P A 2
C13B C 0.3735(6) 0.186(2) 0.6718(7) 0.058(4) Uani 0.4902 1 d . . P B 1
H13B H 0.345807 0.142287 0.676482 0.070 Uiso 0.4902 1 calc R U P B 1
C15B C 0.5770(6) 0.549(2) 1.0532(8) 0.072(5) Uani 0.53 1 d . . P D 3
H15B H 0.548723 0.527372 1.061714 0.086 Uiso 0.53 1 calc R U P D 3
C9A C 0.3786(6) 0.347(3) 0.6503(8) 0.072(5) Uani 0.5098 1 d . . P A 2
H9A H 0.358395 0.303580 0.671419 0.086 Uiso 0.5098 1 calc R U P A 2
C6A C 0.4351(6) 0.624(3) 0.7637(7) 0.071(5) Uani 0.5098 1 d . . P A 2
H6A H 0.448211 0.538332 0.745903 0.086 Uiso 0.5098 1 calc R U P A 2
C16B C 0.6105(6) 0.4319(18) 1.0664(8) 0.062(3) Uani 0.53 1 d . . P D 3
H16B H 0.603441 0.323493 1.077024 0.075 Uiso 0.53 1 calc R U P D 3
C18A C 0.6095(6) 0.421(2) 1.0081(9) 0.062(3) Uani 0.47 1 d . . P C 4
H18A H 0.602500 0.313421 0.992859 0.075 Uiso 0.47 1 calc R U P C 4
C3B C 0.4224(6) 0.416(3) 0.8262(9) 0.072(6) Uani 0.4902 1 d . . P B 1
H3B H 0.431254 0.303356 0.824309 0.086 Uiso 0.4902 1 calc R U P B 1
C9B C 0.4313(7) 0.392(3) 0.6957(8) 0.077(6) Uani 0.4902 1 d . . P B 1
H9B H 0.443472 0.484764 0.717839 0.093 Uiso 0.4902 1 calc R U P B 1
C4B C 0.3883(6) 0.482(3) 0.7853(7) 0.071(6) Uani 0.4902 1 d . . P B 1
C5B C 0.3737(7) 0.643(3) 0.7900(7) 0.073(6) Uani 0.4902 1 d . . P B 1
H5B H 0.349338 0.684787 0.762842 0.088 Uiso 0.4902 1 calc R U P B 1
O4B O 0.4419(6) -0.0078(17) 0.5500(6) 0.049(3) Uani 0.4902 1 d . . P B 1
O1B O 0.4900(4) 0.7463(17) 0.9535(5) 0.056(3) Uani 0.4902 1 d . . P B 1
O5A O 0.4877(3) 0.2494(14) 0.5379(5) 0.049(2) Uani 0.5098 1 d . . P A 2
O2A O 0.4460(5) 1.0010(19) 0.9208(6) 0.058(3) Uani 0.5098 1 d . . P A 2
C14A C 0.4520(5) 0.196(2) 0.5510(6) 0.044(3) Uani 0.5098 1 d . . P A 2
Co1 Co 0.53333(3) 0.88013(13) 1.00842(5) 0.0499(4) Uani 1 1 d . . . . .
C18B C 0.6619(9) 0.630(4) 1.0428(8) 0.069(5) Uani 0.53 1 d . . P D 3
H18B H 0.690502 0.660720 1.036982 0.083 Uiso 0.53 1 calc R U P D 3
N1 N 0.5849(2) 0.7050(8) 1.0263(4) 0.068(2) Uani 1 1 d . . . . .
C19B C 0.6261(10) 0.742(4) 1.0304(10) 0.062(6) Uani 0.53 1 d . . P D 3
H19B H 0.632988 0.854289 1.024663 0.074 Uiso 0.53 1 calc R U P D 3
C15A C 0.6227(12) 0.733(6) 1.0516(12) 0.069(5) Uani 0.47 1 d . . P C 4
H15A H 0.629349 0.846096 1.061187 0.083 Uiso 0.47 1 calc R U P C 4
C20B C 0.6960(8) 0.352(3) 1.0778(11) 0.090(7) Uani 0.53 1 d . U P D 3
H20C H 0.713771 0.380395 1.115419 0.108 Uiso 0.53 1 calc R U P D 3
H20D H 0.685389 0.236422 1.079553 0.108 Uiso 0.53 1 calc R U P D 3
C17A C 0.6503(13) 0.450(6) 1.0422(11) 0.064(8) Uani 0.53 1 d . . P C 4
C21B C 0.7651(8) 0.240(3) 1.0608(11) 0.087(7) Uani 0.53 1 d . U P D 3
H21C H 0.753366 0.127892 1.066452 0.105 Uiso 0.53 1 calc R U P D 3
H21D H 0.781694 0.281975 1.097413 0.105 Uiso 0.53 1 calc R U P D 3
N2B N 0.7267(9) 0.360(3) 1.0348(13) 0.101(10) Uani 0.53 1 d . U P D 3
C22B C 0.7019(10) 0.267(4) 0.9864(12) 0.095(9) Uani 0.53 1 d . U P D 3
H22C H 0.673439 0.322681 0.970411 0.114 Uiso 0.53 1 calc R U P D 3
H22D H 0.695392 0.152859 0.997879 0.114 Uiso 0.53 1 calc R U P D 3
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'
Co Co 0.3494 0.9721 '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'
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
C1B O2B Co1 116.2(11) . 5_677
C20A N2A C21A 113.3(19) . .
C20A N2A C22A 113.8(18) . .
C21A N2A C22A 106.0(18) . .
C14B O5B Co1 120.6(9) . 6_565
C1AA O1A Co1 119.4(9) . .
C16B C17B C18B 116(3) . .
C16B C17B C20B 127(4) . .
C18B C17B C20B 116(4) . .
C21A C22A N2A 109.0(19) 7_657 .
C21A C22A H22A 109.9 7_657 .
N2A C22A H22A 109.9 . .
C21A C22A H22B 109.9 7_657 .
N2A C22A H22B 109.9 . .
H22A C22A H22B 108.3 . .
O4B C14B O5B 127.8(16) . .
O4B C14B C11B 119.1(15) . .
O5B C14B C11B 113.0(13) . .
C12A C11A C10A 121.9(15) . .
C12A C11A C14A 120.7(14) . .
C10A C11A C14A 117.1(14) . .
C22A C21A N2A 113(2) 7_657 .
C22A C21A H21A 109.1 7_657 .
N2A C21A H21A 109.1 . .
C22A C21A H21B 109.1 7_657 .
N2A C21A H21B 109.1 . .
H21A C21A H21B 107.8 . .
C8A O3A C5A 117.2(13) . .
C4B O3B C8B 117.3(14) . .
C15A C16A C17A 113(3) . .
C15A C16A H16A 123.3 . .
C17A C16A H16A 123.3 . .
N2A C20A C17A 109(2) . .
N2A C20A H20A 109.9 . .
C17A C20A H20A 109.9 . .
N2A C20A H20B 109.9 . .
C17A C20A H20B 109.9 . .
H20A C20A H20B 108.3 . .
C7A C2A C3A 120.2(15) . .
C7A C2A C1AA 120.0(13) . .
C3A C2A C1AA 119.8(13) . .
C2B C7B C6B 120.6(15) . .
C2B C7B C1B 119.4(14) . .
C6B C7B C1B 120.0(14) . .
C2A C7A C6A 120.5(15) . .
C2A C7A H7A 119.7 . .
C6A C7A H7A 119.7 . .
C5A C4A C3A 119.4(14) . .
C5A C4A H4A 120.3 . .
C3A C4A H4A 120.3 . .
C11B C12B C13B 119.3(16) . .
C11B C12B H12B 120.3 . .
C13B C12B H12B 120.3 . .
O1B C1B O2B 130.4(15) . .
O1B C1B C7B 116.6(13) . .
O2B C1B C7B 113.0(13) . .
C12B C11B C10B 117.7(16) . .
C12B C11B C14B 119.7(14) . .
C10B C11B C14B 122.6(14) . .
O2A C1AA O1A 125.6(14) . .
O2A C1AA C2A 118.2(13) . .
O1A C1AA C2A 116.2(12) . .
C9A C10A C11A 115.6(18) . .
C9A C10A H10A 122.2 . .
C11A C10A H10A 122.2 . .
C18A C19A N1 120.4(14) . .
C18A C19A H19A 119.8 . .
N1 C19A H19A 119.8 . .
C7B C2B C3B 119.8(16) . .
C7B C2B H2B 120.1 . .
C3B C2B H2B 120.1 . .
C7B C6B C5B 119.6(17) . .
C7B C6B H6B 120.2 . .
C5B C6B H6B 120.2 . .
C2A C3A C4A 119.7(15) . .
C2A C3A H3A 120.1 . .
C4A C3A H3A 120.1 . .
C11A C12A C13A 120.7(15) . .
C11A C12A H12A 119.7 . .
C13A C12A H12A 119.7 . .
C9B C10B C11B 123.0(16) . .
C9B C10B H10B 118.5 . .
C11B C10B H10B 118.5 . .
C13B C8B C9B 122.8(16) . .
C13B C8B O3B 115.3(16) . .
C9B C8B O3B 121.7(16) . .
C4A C5A C6A 121.5(15) . .
C4A C5A O3A 115.2(14) . .
C6A C5A O3A 123.2(15) . .
C13A C8A C9A 121.8(17) . .
C13A C8A O3A 118.9(19) . .
C9A C8A O3A 119.2(19) . .
C8A C13A C12A 117.7(17) . .
C8A C13A H13A 121.1 . .
C12A C13A H13A 121.1 . .
C8B C13B C12B 120.2(16) . .
C8B C13B H13B 119.9 . .
C12B C13B H13B 119.9 . .
C16B C15B N1 120.5(15) . .
C16B C15B H15B 119.8 . .
N1 C15B H15B 119.8 . .
C8A C9A C10A 122.1(19) . .
C8A C9A H9A 118.9 . .
C10A C9A H9A 118.9 . .
C5A C6A C7A 118.6(15) . .
C5A C6A H6A 120.7 . .
C7A C6A H6A 120.7 . .
C15B C16B C17B 121(2) . .
C15B C16B H16B 119.4 . .
C17B C16B H16B 119.4 . .
C17A C18A C19A 121(2) . .
C17A C18A H18A 119.7 . .
C19A C18A H18A 119.7 . .
C4B C3B C2B 118.5(18) . .
C4B C3B H3B 120.7 . .
C2B C3B H3B 120.7 . .
C10B C9B C8B 116.9(16) . .
C10B C9B H9B 121.6 . .
C8B C9B H9B 121.6 . .
C5B C4B C3B 120.7(16) . .
C5B C4B O3B 119.3(18) . .
C3B C4B O3B 119.9(19) . .
C4B C5B C6B 120.6(17) . .
C4B C5B H5B 119.7 . .
C6B C5B H5B 119.7 . .
C14B O4B Co1 125.1(14) . 2_646
C1B O1B Co1 124.9(11) . .
O5A C14A O4A 124.5(15) . .
O5A C14A C11A 117.6(13) . .
O4A C14A C11A 117.7(14) . .
O4B Co1 O5A 154.9(5) 2_666 6_566
O4B Co1 O1B 93.9(6) 2_666 .
O2A Co1 N1 93.1(5) 5_677 .
O4B Co1 N1 94.1(5) 2_666 .
O5A Co1 N1 97.4(4) 6_566 .
O1B Co1 N1 98.3(4) . .
O4B Co1 O4A 17.7(4) 2_666 2_666
O1B Co1 O4A 110.3(5) . 2_666
N1 Co1 O4A 97.7(4) . 2_666
O2A Co1 O1A 164.3(5) 5_677 .
O5A Co1 O1A 87.6(5) 6_566 .
N1 Co1 O1A 102.3(4) . .
O4A Co1 O1A 84.4(5) 2_666 .
O4B Co1 O2B 91.9(5) 2_666 5_677
O1B Co1 O2B 165.9(5) . 5_677
N1 Co1 O2B 94.1(5) . 5_677
O4B Co1 O5B 165.9(5) 2_666 6_566
O1B Co1 O5B 87.6(5) . 6_566
N1 Co1 O5B 99.6(4) . 6_566
O2B Co1 O5B 83.7(5) 5_677 6_566
O4B Co1 Co1 87.5(5) 2_666 5_677
O1B Co1 Co1 84.8(3) . 5_677
N1 Co1 Co1 176.4(3) . 5_677
O2B Co1 Co1 82.6(4) 5_677 5_677
O5B Co1 Co1 78.6(3) 6_566 5_677
C19B C18B C17B 119(3) . .
C19B C18B H18B 120.7 . .
C17B C18B H18B 120.7 . .
C15A N1 C19A 116(2) . .
C19B N1 C15B 114.4(16) . .
C15A N1 Co1 125(2) . .
C19B N1 Co1 123.4(15) . .
C19A N1 Co1 117.1(7) . .
C15B N1 Co1 119.0(8) . .
N1 C19B C18B 126(2) . .
N1 C19B H19B 117.0 . .
C18B C19B H19B 117.0 . .
N1 C15A C16A 128(3) . .
N1 C15A H15A 116.0 . .
C16A C15A H15A 116.0 . .
N2B C20B C17B 114(2) . .
N2B C20B H20C 108.6 . .
C17B C20B H20C 108.6 . .
N2B C20B H20D 108.6 . .
C17B C20B H20D 108.6 . .
H20C C20B H20D 107.6 . .
C18A C17A C16A 119(3) . .
C18A C17A C20A 119(3) . .
C16A C17A C20A 120(3) . .
N2B C21B C22B 105(2) . 7_657
N2B C21B H21C 110.8 . .
C22B C21B H21C 110.8 7_657 .
N2B C21B H21D 110.8 . .
C22B C21B H21D 110.8 7_657 .
H21C C21B H21D 108.9 . .
C22B N2B C20B 103(2) . .
C22B N2B C21B 103(2) . .
C20B N2B C21B 102(2) . .
N2B C22B H22C 110.5 . .
C21B C22B H22C 110.5 7_657 .
N2B C22B H22D 110.5 . .
C21B C22B H22D 110.5 7_657 .
H22C C22B H22D 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4A C14A 1.25(2) .
O4A Co1 2.110(16) 2_646
O2B C1B 1.31(2) .
O2B Co1 2.152(14) 5_677
N2A C20A 1.41(3) .
N2A C21A 1.44(3) .
N2A C22A 1.56(3) .
O5B C14B 1.289(18) .
O5B Co1 2.181(10) 6_565
O1A C1AA 1.260(17) .
O1A Co1 2.148(11) .
C17B C16B 1.37(5) .
C17B C18B 1.40(6) .
C17B C20B 1.54(5) .
C22A C21A 1.43(3) 7_657
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C14B O4B 1.19(2) .
C14B C11B 1.51(2) .
C11A C12A 1.37(2) .
C11A C10A 1.42(2) .
C11A C14A 1.51(2) .
C21A H21A 0.9700 .
C21A H21B 0.9700 .
O3A C8A 1.410(19) .
O3A C5A 1.419(19) .
O3B C4B 1.38(2) .
O3B C8B 1.41(2) .
C16A C15A 1.44(3) .
C16A C17A 1.45(6) .
C16A H16A 0.9300 .
C20A C17A 1.54(4) .
C20A H20A 0.9700 .
C20A H20B 0.9700 .
C2A C7A 1.35(2) .
C2A C3A 1.38(2) .
C2A C1AA 1.536(19) .
C7B C2B 1.35(2) .
C7B C6B 1.38(2) .
C7B C1B 1.56(2) .
C7A C6A 1.40(2) .
C7A H7A 0.9300 .
C4A C5A 1.36(2) .
C4A C3A 1.39(2) .
C4A H4A 0.9300 .
C12B C11B 1.37(2) .
C12B C13B 1.41(2) .
C12B H12B 0.9300 .
C1B O1B 1.215(17) .
C11B C10B 1.39(2) .
C1AA O2A 1.21(2) .
C10A C9A 1.39(3) .
C10A H10A 0.9300 .
C19A C18A 1.37(2) .
C19A N1 1.432(18) .
C19A H19A 0.9300 .
C2B C3B 1.43(2) .
C2B H2B 0.9300 .
C6B C5B 1.38(2) .
C6B H6B 0.9300 .
C3A H3A 0.9300 .
C12A C13A 1.41(2) .
C12A H12A 0.9300 .
C10B C9B 1.37(2) .
C10B H10B 0.9300 .
C8B C13B 1.32(2) .
C8B C9B 1.37(2) .
C5A C6A 1.37(2) .
C8A C13A 1.36(3) .
C8A C9A 1.38(3) .
C13A H13A 0.9300 .
C13B H13B 0.9300 .
C15B C16B 1.35(2) .
C15B N1 1.434(19) .
C15B H15B 0.9300 .
C9A H9A 0.9300 .
C6A H6A 0.9300 .
C16B H16B 0.9300 .
C18A C17A 1.34(4) .
C18A H18A 0.9300 .
C3B C4B 1.36(3) .
C3B H3B 0.9300 .
C9B H9B 0.9300 .
C4B C5B 1.36(3) .
C5B H5B 0.9300 .
O4B Co1 1.926(16) 2_646
O1B Co1 1.955(11) .
O5A C14A 1.253(17) .
O5A Co1 1.954(10) 6_565
O2A Co1 1.919(14) 5_677
Co1 N1 2.055(6) .
Co1 Co1 2.7261(19) 5_677
C18B C19B 1.37(3) .
C18B H18B 0.9300 .
N1 C15A 1.19(4) .
N1 C19B 1.26(3) .
C19B H19B 0.9300 .
C15A H15A 0.9300 .
C20B N2B 1.52(4) .
C20B H20C 0.9700 .
C20B H20D 0.9700 .
C21B N2B 1.52(3) .
C21B C22B 1.65(4) 7_657
C21B H21C 0.9700 .
C21B H21D 0.9700 .
N2B C22B 1.44(4) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
