#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:16:07 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268554 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/86/7128613.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_7128613
loop_
_publ_author_name
'van Wyk, Lisa M.'
'Loots, Leigh'
'Barbour, Leonard J.'
_publ_section_title
;
 Tuning extreme anisotropic thermal expansion in 1D coordination polymers
 through metal selection and solid solutions.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7693
_journal_page_last               7696
_journal_paper_doi               10.1039/d1cc01717a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 Co N2 O4'
_chemical_formula_sum            'C24 H16 Co N2 O4'
_chemical_formula_weight         455.32
_chemical_name_common            CoCP_HTphase
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.672(5)
_cell_length_b                   25.683(18)
_cell_length_c                   17.291(13)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.38
_cell_volume                     3368(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.383
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    0.898
_exptl_crystal_description       Rod
_exptl_crystal_F_000             932
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     1524
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0693
_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)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3906
_reflns_number_total             5944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01717a3.cif
_cod_data_source_block           CoCP_HTphase
_cod_depositor_comments
'Adding full bibliography for 7128604--7128617.cif.'
_cod_original_cell_volume        3369(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128613
_shelx_shelxl_version_number     2018/3
_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   0.828
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.26698(7) 0.88393(2) 0.05688(3) 0.0464(2) Uani 1 1 d . . . . .
O1A O 0.534(3) 0.8740(13) 0.0961(14) 0.043(4) Uani 0.526(5) 1 d D U P A 1
O2A O 0.356(2) 0.8504(6) 0.1755(11) 0.055(4) Uani 0.526(5) 1 d D U P A 1
O3A O 1.685(2) 0.6890(7) 0.4871(10) 0.057(4) Uani 0.526(5) 1 d D U P A 1
O4A O 1.495(3) 0.6416(6) 0.5381(11) 0.040(3) Uani 0.526(5) 1 d D U P A 1
C1A C 0.509(2) 0.8520(9) 0.1575(11) 0.046(4) Uani 0.526(5) 1 d D U P A 1
C2A C 0.6635(16) 0.8342(4) 0.2148(6) 0.049(3) Uani 0.526(5) 1 d D U P A 1
C3A C 0.8321(18) 0.8366(10) 0.1979(12) 0.045(4) Uani 0.526(5) 1 d D U P A 1
H3A H 0.852790 0.852952 0.152083 0.054 Uiso 0.526(5) 1 calc R U P A 1
C4A C 0.971(2) 0.8155(8) 0.2468(10) 0.050(4) Uani 0.526(5) 1 d D U P A 1
H4A H 1.082637 0.816850 0.232297 0.060 Uiso 0.526(5) 1 calc R U P A 1
C5A C 0.9506(11) 0.7925(4) 0.3167(6) 0.056(2) Uani 0.526(5) 1 d D U P A 1
C6A C 0.7850(10) 0.7939(4) 0.3381(5) 0.063(2) Uani 0.526(5) 1 d D U P A 1
H6A H 0.767085 0.780301 0.386167 0.076 Uiso 0.526(5) 1 calc R U P A 1
C7A C 0.6429(10) 0.8158(4) 0.2881(5) 0.063(2) Uani 0.526(5) 1 d D U P A 1
H7A H 0.533019 0.817925 0.304421 0.076 Uiso 0.526(5) 1 calc R U P A 1
C8A C 1.0993(11) 0.7652(4) 0.3662(5) 0.056(2) Uani 0.526(5) 1 d D U P A 1
C9A C 1.2734(11) 0.7813(3) 0.3680(5) 0.070(3) Uani 0.526(5) 1 d D U P A 1
H9A H 1.297648 0.811203 0.341101 0.084 Uiso 0.526(5) 1 calc R U P A 1
C10A C 1.4089(10) 0.7534(3) 0.4092(5) 0.061(2) Uani 0.526(5) 1 d D U P A 1
H10A H 1.524250 0.764856 0.410099 0.073 Uiso 0.526(5) 1 calc R U P A 1
C11A C 1.3778(15) 0.7088(4) 0.4492(5) 0.043(3) Uani 0.526(5) 1 d D U P A 1
C12A C 1.2036(17) 0.6919(7) 0.4491(9) 0.045(4) Uani 0.526(5) 1 d D U P A 1
H12A H 1.180966 0.662219 0.476802 0.054 Uiso 0.526(5) 1 calc R U P A 1
C13A C 1.066(2) 0.7198(7) 0.4073(8) 0.053(4) Uani 0.526(5) 1 d D U P A 1
H13A H 0.950227 0.708443 0.406476 0.064 Uiso 0.526(5) 1 calc R U P A 1
C14A C 1.5294(19) 0.6781(6) 0.4924(10) 0.042(3) Uani 0.526(5) 1 d D U P A 1
O1B O 0.532(4) 0.8658(15) 0.0869(16) 0.052(6) Uani 0.474(5) 1 d D U P A 2
O2B O 0.353(2) 0.8340(7) 0.1607(13) 0.057(4) Uani 0.474(5) 1 d D U P A 2
O3B O 1.691(2) 0.6759(7) 0.4686(10) 0.044(3) Uani 0.474(5) 1 d D U P A 2
O4B O 1.510(3) 0.6307(7) 0.5277(11) 0.036(3) Uani 0.474(5) 1 d D U P A 2
C1B C 0.508(2) 0.8418(11) 0.1469(13) 0.051(5) Uani 0.474(5) 1 d D U P A 2
C2B C 0.6588(19) 0.8153(5) 0.1967(7) 0.051(3) Uani 0.474(5) 1 d D U P A 2
C3B C 0.829(2) 0.8257(11) 0.1870(14) 0.047(5) Uani 0.474(5) 1 d D U P A 2
H3B H 0.849553 0.848474 0.147497 0.056 Uiso 0.474(5) 1 calc R U P A 2
C4B C 0.969(2) 0.8037(9) 0.2338(11) 0.051(5) Uani 0.474(5) 1 d D U P A 2
H4B H 1.082263 0.813934 0.228019 0.061 Uiso 0.474(5) 1 calc R U P A 2
C5B C 0.9468(11) 0.7669(4) 0.2887(6) 0.052(3) Uani 0.474(5) 1 d D U P A 2
C6B C 0.7760(11) 0.7523(5) 0.2951(6) 0.068(3) Uani 0.474(5) 1 d D U P A 2
H6B H 0.756534 0.726718 0.330883 0.081 Uiso 0.474(5) 1 calc R U P A 2
C7B C 0.6300(12) 0.7759(5) 0.2476(6) 0.064(3) Uani 0.474(5) 1 d D U P A 2
H7B H 0.515894 0.764886 0.250844 0.077 Uiso 0.474(5) 1 calc R U P A 2
C8B C 1.0981(11) 0.7411(4) 0.3394(6) 0.049(2) Uani 0.474(5) 1 d D U P A 2
C9B C 1.2626(11) 0.7373(4) 0.3148(5) 0.058(3) Uani 0.474(5) 1 d D U P A 2
H9B H 1.277901 0.750716 0.266335 0.070 Uiso 0.474(5) 1 calc R U P A 2
C10B C 1.4023(11) 0.7141(4) 0.3610(5) 0.053(2) Uani 0.474(5) 1 d D U P A 2
H10B H 1.511789 0.713297 0.344076 0.064 Uiso 0.474(5) 1 calc R U P A 2
C11B C 1.3840(16) 0.6919(4) 0.4318(6) 0.042(3) Uani 0.474(5) 1 d D U P A 2
C12B C 1.2230(19) 0.6973(8) 0.4610(11) 0.044(3) Uani 0.474(5) 1 d D U P A 2
H12B H 1.210913 0.684767 0.510368 0.053 Uiso 0.474(5) 1 calc R U P A 2
C13B C 1.082(2) 0.7217(8) 0.4146(10) 0.052(4) Uani 0.474(5) 1 d D U P A 2
H13B H 0.975587 0.725294 0.433455 0.062 Uiso 0.474(5) 1 calc R U P A 2
C14B C 1.539(2) 0.6667(7) 0.4807(10) 0.036(3) Uani 0.474(5) 1 d D U P A 2
N1A N 0.232(4) 0.9552(5) 0.1137(8) 0.054(2) Uani 0.67(2) 1 d D U P A 3
N2A N 0.288(3) 0.9382(4) -0.0314(7) 0.049(3) Uani 0.67(2) 1 d D U P A 3
C15A C 0.212(3) 0.9612(6) 0.1893(8) 0.078(3) Uani 0.67(2) 1 d D U P A 3
H15A H 0.221412 0.931889 0.221340 0.093 Uiso 0.67(2) 1 calc R U P A 3
C16A C 0.177(3) 1.0086(6) 0.2217(10) 0.094(4) Uani 0.67(2) 1 d D U P A 3
H16A H 0.163682 1.011622 0.274063 0.113 Uiso 0.67(2) 1 calc R U P A 3
C17A C 0.1639(19) 1.0509(5) 0.1730(10) 0.086(3) Uani 0.67(2) 1 d D U P A 3
H17A H 0.134717 1.083148 0.191898 0.104 Uiso 0.67(2) 1 calc R U P A 3
C18A C 0.1926(18) 1.0467(4) 0.0971(9) 0.066(3) Uani 0.67(2) 1 d D U P A 3
H18A H 0.189792 1.076033 0.065307 0.080 Uiso 0.67(2) 1 calc R U P A 3
C19A C 0.226(2) 0.9974(5) 0.0683(8) 0.052(2) Uani 0.67(2) 1 d D U P A 3
C20A C 0.2571(19) 0.9881(4) -0.0137(7) 0.045(2) Uani 0.67(2) 1 d D U P A 3
C21A C 0.2599(16) 1.0271(4) -0.0689(8) 0.057(2) Uani 0.67(2) 1 d D U P A 3
H21A H 0.237786 1.061449 -0.056398 0.068 Uiso 0.67(2) 1 calc R U P A 3
C22A C 0.2950(17) 1.0149(5) -0.1414(8) 0.069(3) Uani 0.67(2) 1 d D U P A 3
H22A H 0.298599 1.041318 -0.177872 0.083 Uiso 0.67(2) 1 calc R U P A 3
C23A C 0.3260(18) 0.9634(6) -0.1625(7) 0.074(3) Uani 0.67(2) 1 d D U P A 3
H23A H 0.349993 0.954398 -0.211898 0.089 Uiso 0.67(2) 1 calc R U P A 3
C24A C 0.3181(19) 0.9266(5) -0.1037(6) 0.060(3) Uani 0.67(2) 1 d D U P A 3
H24A H 0.335045 0.891776 -0.115550 0.072 Uiso 0.67(2) 1 calc R U P A 3
N1B N 0.229(8) 0.9572(10) 0.0963(16) 0.054(5) Uani 0.33(2) 1 d D U P A 4
N2B N 0.278(5) 0.9274(8) -0.0457(12) 0.046(4) Uani 0.33(2) 1 d D U P A 4
C15B C 0.200(5) 0.9691(10) 0.1692(14) 0.064(4) Uani 0.33(2) 1 d D U P A 4
H15B H 0.197515 0.941750 0.204203 0.077 Uiso 0.33(2) 1 calc R U P A 4
C16B C 0.175(5) 1.0188(11) 0.1959(15) 0.077(5) Uani 0.33(2) 1 d D U P A 4
H16B H 0.151166 1.025613 0.246028 0.092 Uiso 0.33(2) 1 calc R U P A 4
C17B C 0.189(4) 1.0579(9) 0.1411(17) 0.082(5) Uani 0.33(2) 1 d D U P A 4
H17B H 0.180558 1.092378 0.156374 0.098 Uiso 0.33(2) 1 calc R U P A 4
C18B C 0.215(4) 1.0476(8) 0.0656(16) 0.063(5) Uani 0.33(2) 1 d D U P A 4
H18B H 0.215581 1.074313 0.029312 0.075 Uiso 0.33(2) 1 calc R U P A 4
C19B C 0.240(5) 0.9958(8) 0.0449(15) 0.049(4) Uani 0.33(2) 1 d D U P A 4
C20B C 0.270(5) 0.9787(9) -0.0335(13) 0.052(4) Uani 0.33(2) 1 d D U P A 4
C21B C 0.289(4) 1.0144(9) -0.0922(14) 0.060(4) Uani 0.33(2) 1 d D U P A 4
H21B H 0.280677 1.050063 -0.084413 0.071 Uiso 0.33(2) 1 calc R U P A 4
C22B C 0.320(4) 0.9945(11) -0.1613(13) 0.069(5) Uani 0.33(2) 1 d D U P A 4
H22B H 0.331616 1.017780 -0.201345 0.082 Uiso 0.33(2) 1 calc R U P A 4
C23B C 0.336(4) 0.9410(11) -0.1768(13) 0.077(5) Uani 0.33(2) 1 d D U P A 4
H23B H 0.365572 0.928412 -0.223495 0.093 Uiso 0.33(2) 1 calc R U P A 4
C24B C 0.302(4) 0.9085(9) -0.1157(12) 0.063(4) Uani 0.33(2) 1 d D U P A 4
H24B H 0.296734 0.872685 -0.123801 0.075 Uiso 0.33(2) 1 calc R U P A 4
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
O4B Co1 O1B 156.2(12) 4_475 . ?
N1B Co1 N2B 79.5(8) . . ?
N2A Co1 N1A 77.9(4) . . ?
O1A Co1 O4A 153.3(9) . 4_475 ?
O1A Co1 O3B 106.8(11) . 4_475 ?
O4A Co1 O3B 62.0(7) 4_475 4_475 ?
O4B Co1 O2B 104.9(8) 4_475 . ?
O1B Co1 O2B 60.5(5) . . ?
O3B Co1 O2B 100.1(6) 4_475 . ?
O1A Co1 O2A 60.1(4) . . ?
O4A Co1 O2A 100.1(7) 4_475 . ?
O1A Co1 O3A 104.6(11) . 4_475 ?
O4A Co1 O3A 59.1(4) 4_475 4_475 ?
O2A Co1 O3A 101.1(5) . 4_475 ?
C1A O1A Co1 93.8(13) . . ?
C1A O2A Co1 85.9(10) . . ?
C14A O3A Co1 88.1(10) . 4_776 ?
C14A O4A Co1 91.9(11) . 4_776 ?
O1A C1A O2A 119.5(13) . . ?
O1A C1A C2A 119.8(13) . . ?
O2A C1A C2A 120.1(12) . . ?
C3A C2A C7A 116.9(9) . . ?
C3A C2A C1A 121.6(10) . . ?
C7A C2A C1A 121.5(10) . . ?
C4A C3A C2A 121.5(12) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C3A C4A C5A 122.3(12) . . ?
C3A C4A H4A 118.8 . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A C6A 117.1(9) . . ?
C4A C5A C8A 121.9(9) . . ?
C6A C5A C8A 121.0(8) . . ?
C5A C6A C7A 120.5(8) . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A H6A 119.8 . . ?
C2A C7A C6A 121.1(8) . . ?
C2A C7A H7A 119.4 . . ?
C6A C7A H7A 119.4 . . ?
C9A C8A C13A 118.8(9) . . ?
C9A C8A C5A 121.3(8) . . ?
C13A C8A C5A 119.7(9) . . ?
C10A C9A C8A 120.3(8) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C9A C10A C11A 121.3(8) . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A H10A 119.3 . . ?
C10A C11A C12A 119.6(9) . . ?
C10A C11A C14A 120.3(10) . . ?
C12A C11A C14A 120.1(10) . . ?
C13A C12A C11A 119.5(12) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C12A C13A C8A 120.4(13) . . ?
C12A C13A H13A 119.8 . . ?
C8A C13A H13A 119.8 . . ?
O3A C14A O4A 119.9(14) . . ?
O3A C14A C11A 121.6(12) . . ?
O4A C14A C11A 118.4(12) . . ?
C1B O1B Co1 93.1(16) . . ?
C1B O2B Co1 86.0(12) . . ?
O1B C1B O2B 120.1(16) . . ?
O1B C1B C2B 120.1(16) . . ?
O2B C1B C2B 119.2(14) . . ?
C3B C2B C7B 118.0(11) . . ?
C3B C2B C1B 120.7(11) . . ?
C7B C2B C1B 121.0(12) . . ?
C2B C3B C4B 121.7(13) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C5B C4B C3B 122.0(13) . . ?
C5B C4B H4B 119.0 . . ?
C3B C4B H4B 119.0 . . ?
C4B C5B C6B 117.4(10) . . ?
C4B C5B C8B 123.1(10) . . ?
C6B C5B C8B 119.5(8) . . ?
C5B C6B C7B 120.8(8) . . ?
C5B C6B H6B 119.6 . . ?
C7B C6B H6B 119.6 . . ?
C2B C7B C6B 119.6(9) . . ?
C2B C7B H7B 120.2 . . ?
C6B C7B H7B 120.2 . . ?
C9B C8B C13B 117.5(9) . . ?
C9B C8B C5B 120.6(8) . . ?
C13B C8B C5B 121.8(9) . . ?
C10B C9B C8B 121.1(8) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 121.4(9) . . ?
C9B C10B H10B 119.3 . . ?
C11B C10B H10B 119.3 . . ?
C10B C11B C12B 119.3(10) . . ?
C10B C11B C14B 120.1(10) . . ?
C12B C11B C14B 120.3(11) . . ?
C13B C12B C11B 118.9(12) . . ?
C13B C12B H12B 120.6 . . ?
C11B C12B H12B 120.6 . . ?
C12B C13B C8B 121.4(12) . . ?
C12B C13B H13B 119.3 . . ?
C8B C13B H13B 119.3 . . ?
O3B C14B O4B 120.6(13) . . ?
O3B C14B C11B 120.7(12) . . ?
O4B C14B C11B 118.1(13) . . ?
C19A N1A C15A 118.6(8) . . ?
C19A N1A Co1 115.2(7) . . ?
C15A N1A Co1 126.1(8) . . ?
C24A N2A C20A 119.0(8) . . ?
C24A N2A Co1 125.2(7) . . ?
C20A N2A Co1 115.7(6) . . ?
N1A C15A C16A 123.3(10) . . ?
N1A C15A H15A 118.3 . . ?
C16A C15A H15A 118.3 . . ?
C17A C16A C15A 116.8(10) . . ?
C17A C16A H16A 121.6 . . ?
C15A C16A H16A 121.6 . . ?
C18A C17A C16A 121.4(10) . . ?
C18A C17A H17A 119.3 . . ?
C16A C17A H17A 119.3 . . ?
C17A C18A C19A 118.5(9) . . ?
C17A C18A H18A 120.7 . . ?
C19A C18A H18A 120.7 . . ?
N1A C19A C18A 121.2(8) . . ?
N1A C19A C20A 115.6(7) . . ?
C18A C19A C20A 123.2(8) . . ?
N2A C20A C21A 120.6(8) . . ?
N2A C20A C19A 115.3(7) . . ?
C21A C20A C19A 124.0(8) . . ?
C22A C21A C20A 119.7(8) . . ?
C22A C21A H21A 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C21A C22A C23A 121.5(8) . . ?
C21A C22A H22A 119.2 . . ?
C23A C22A H22A 119.2 . . ?
C24A C23A C22A 115.0(9) . . ?
C24A C23A H23A 122.5 . . ?
C22A C23A H23A 122.5 . . ?
N2A C24A C23A 124.2(8) . . ?
N2A C24A H24A 117.9 . . ?
C23A C24A H24A 117.9 . . ?
C19B N1B C15B 119.1(16) . . ?
C19B N1B Co1 115.8(13) . . ?
C15B N1B Co1 125.1(14) . . ?
C20B N2B C24B 121.0(14) . . ?
C20B N2B Co1 112.4(11) . . ?
C24B N2B Co1 126.4(13) . . ?
N1B C15B C16B 125.0(17) . . ?
N1B C15B H15B 117.5 . . ?
C16B C15B H15B 117.5 . . ?
C15B C16B C17B 114.2(17) . . ?
C15B C16B H16B 122.9 . . ?
C17B C16B H16B 122.9 . . ?
C18B C17B C16B 122.9(16) . . ?
C18B C17B H17B 118.5 . . ?
C16B C17B H17B 118.5 . . ?
C17B C18B C19B 118.0(16) . . ?
C17B C18B H18B 121.0 . . ?
C19B C18B H18B 121.0 . . ?
N1B C19B C18B 120.6(15) . . ?
N1B C19B C20B 115.0(13) . . ?
C18B C19B C20B 124.4(14) . . ?
N2B C20B C21B 121.5(14) . . ?
N2B C20B C19B 117.0(13) . . ?
C21B C20B C19B 121.5(15) . . ?
C22B C21B C20B 116.6(15) . . ?
C22B C21B H21B 121.7 . . ?
C20B C21B H21B 121.7 . . ?
C21B C22B C23B 124.7(16) . . ?
C21B C22B H22B 117.7 . . ?
C23B C22B H22B 117.7 . . ?
C24B C23B C22B 114.0(16) . . ?
C24B C23B H23B 123.0 . . ?
C22B C23B H23B 123.0 . . ?
N2B C24B C23B 122.0(16) . . ?
N2B C24B H24B 119.0 . . ?
C23B C24B H24B 119.0 . . ?
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 O4B 2.00(2) 4_475 ?
Co1 N1B 2.04(2) . ?
Co1 O1A 2.07(3) . ?
Co1 O1B 2.08(3) . ?
Co1 N2A 2.089(11) . ?
Co1 N2B 2.11(2) . ?
Co1 N1A 2.114(12) . ?
Co1 O4A 2.16(2) 4_475 ?
Co1 O3B 2.183(19) 4_475 ?
Co1 O2B 2.22(2) . ?
Co1 O2A 2.24(2) . ?
Co1 O3A 2.27(2) 4_475 ?
O1A C1A 1.243(10) . ?
O2A C1A 1.260(10) . ?
O3A C14A 1.246(10) . ?
O4A C14A 1.278(11) . ?
C1A C2A 1.496(11) . ?
C2A C3A 1.370(11) . ?
C2A C7A 1.384(11) . ?
C3A C4A 1.368(11) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.375(12) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.377(10) . ?
C5A C8A 1.494(10) . ?
C6A C7A 1.404(10) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C9A 1.394(11) . ?
C8A C13A 1.410(14) . ?
C9A C10A 1.371(11) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.378(11) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.405(12) . ?
C11A C14A 1.508(11) . ?
C12A C13A 1.388(11) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
O1B C1B 1.246(12) . ?
O2B C1B 1.259(12) . ?
O3B C14B 1.236(11) . ?
O4B C14B 1.273(11) . ?
C1B C2B 1.501(12) . ?
C2B C3B 1.365(12) . ?
C2B C7B 1.381(12) . ?
C3B C4B 1.368(12) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.367(12) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.383(11) . ?
C5B C8B 1.501(10) . ?
C6B C7B 1.421(11) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C9B 1.394(11) . ?
C8B C13B 1.414(13) . ?
C9B C10B 1.374(11) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.376(11) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.409(13) . ?
C11B C14B 1.499(11) . ?
C12B C13B 1.394(12) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
N1A C19A 1.335(9) . ?
N1A C15A 1.349(9) . ?
N2A C24A 1.340(9) . ?
N2A C20A 1.347(9) . ?
C15A C16A 1.382(11) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.369(13) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.367(12) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.399(10) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.491(10) . ?
C20A C21A 1.387(9) . ?
C21A C22A 1.357(11) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.403(12) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.395(11) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
N1B C19B 1.343(14) . ?
N1B C15B 1.346(15) . ?
N2B C20B 1.337(15) . ?
N2B C24B 1.343(14) . ?
C15B C16B 1.381(16) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.394(18) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.376(17) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.398(15) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.476(15) . ?
C20B C21B 1.390(15) . ?
C21B C22B 1.351(17) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.408(18) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.401(15) . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1A C1A O2A -8(3) . . . . ?
Co1 O1A C1A C2A -179.8(19) . . . . ?
Co1 O2A C1A O1A 8(2) . . . . ?
Co1 O2A C1A C2A 179(2) . . . . ?
O1A C1A C2A C3A -7(3) . . . . ?
O2A C1A C2A C3A -178(2) . . . . ?
O1A C1A C2A C7A 172(2) . . . . ?
O2A C1A C2A C7A 0(3) . . . . ?
C7A C2A C3A C4A 8(3) . . . . ?
C1A C2A C3A C4A -173(2) . . . . ?
C2A C3A C4A C5A -2(3) . . . . ?
C3A C4A C5A C6A -4(3) . . . . ?
C3A C4A C5A C8A 174.2(17) . . . . ?
C4A C5A C6A C7A 3.2(19) . . . . ?
C8A C5A C6A C7A -174.6(10) . . . . ?
C3A C2A C7A C6A -9(2) . . . . ?
C1A C2A C7A C6A 172.9(15) . . . . ?
C5A C6A C7A C2A 2.9(18) . . . . ?
C4A C5A C8A C9A 31.6(18) . . . . ?
C6A C5A C8A C9A -150.6(9) . . . . ?
C4A C5A C8A C13A -143.3(15) . . . . ?
C6A C5A C8A C13A 34.5(14) . . . . ?
C13A C8A C9A C10A -0.1(6) . . . . ?
C5A C8A C9A C10A -175.0(8) . . . . ?
C8A C9A C10A C11A 0.5(5) . . . . ?
C9A C10A C11A C12A -1.1(11) . . . . ?
C9A C10A C11A C14A 178.5(10) . . . . ?
C10A C11A C12A C13A 1.3(16) . . . . ?
C14A C11A C12A C13A -178.3(13) . . . . ?
C11A C12A C13A C8A -0.9(16) . . . . ?
C9A C8A C13A C12A 0.3(13) . . . . ?
C5A C8A C13A C12A 175.4(11) . . . . ?
Co1 O3A C14A O4A 10.0(17) 4_776 . . . ?
Co1 O3A C14A C11A -173.3(14) 4_776 . . . ?
Co1 O4A C14A O3A -10.5(18) 4_776 . . . ?
Co1 O4A C14A C11A 172.7(13) 4_776 . . . ?
C10A C11A C14A O3A -7(2) . . . . ?
C12A C11A C14A O3A 172.6(15) . . . . ?
C10A C11A C14A O4A 169.7(14) . . . . ?
C12A C11A C14A O4A -11(2) . . . . ?
Co1 O1B C1B O2B 6(3) . . . . ?
Co1 O1B C1B C2B 177(2) . . . . ?
Co1 O2B C1B O1B -6(3) . . . . ?
Co1 O2B C1B C2B -177(2) . . . . ?
O1B C1B C2B C3B 14(4) . . . . ?
O2B C1B C2B C3B -175(2) . . . . ?
O1B C1B C2B C7B -159(3) . . . . ?
O2B C1B C2B C7B 12(3) . . . . ?
C7B C2B C3B C4B -9(3) . . . . ?
C1B C2B C3B C4B 177(2) . . . . ?
C2B C3B C4B C5B 5(4) . . . . ?
C3B C4B C5B C6B 1(3) . . . . ?
C3B C4B C5B C8B 178.4(19) . . . . ?
C4B C5B C6B C7B -2(2) . . . . ?
C8B C5B C6B C7B -179.7(11) . . . . ?
C3B C2B C7B C6B 8(2) . . . . ?
C1B C2B C7B C6B -178.7(17) . . . . ?
C5B C6B C7B C2B -2.5(19) . . . . ?
C4B C5B C8B C9B -25(2) . . . . ?
C6B C5B C8B C9B 152.8(11) . . . . ?
C4B C5B C8B C13B 152(2) . . . . ?
C6B C5B C8B C13B -30(2) . . . . ?
C13B C8B C9B C10B 2(2) . . . . ?
C5B C8B C9B C10B 179.5(10) . . . . ?
C8B C9B C10B C11B 2.6(17) . . . . ?
C9B C10B C11B C12B -6(2) . . . . ?
C9B C10B C11B C14B 179.8(12) . . . . ?
C10B C11B C12B C13B 5(2) . . . . ?
C14B C11B C12B C13B 178.9(16) . . . . ?
C11B C12B C13B C8B 0(3) . . . . ?
C9B C8B C13B C12B -3(3) . . . . ?
C5B C8B C13B C12B 179.4(15) . . . . ?
Co1 O3B C14B O4B -3.4(18) 4_776 . . . ?
Co1 O3B C14B C11B -174.2(16) 4_776 . . . ?
Co1 O4B C14B O3B 4(2) 4_776 . . . ?
Co1 O4B C14B C11B 174.8(14) 4_776 . . . ?
C10B C11B C14B O3B 17(2) . . . . ?
C12B C11B C14B O3B -156.7(18) . . . . ?
C10B C11B C14B O4B -153.7(16) . . . . ?
C12B C11B C14B O4B 32(2) . . . . ?
C19A N1A C15A C16A 3(3) . . . . ?
Co1 N1A C15A C16A -175.3(19) . . . . ?
N1A C15A C16A C17A 0(3) . . . . ?
C15A C16A C17A C18A -3(3) . . . . ?
C16A C17A C18A C19A 4(2) . . . . ?
C15A N1A C19A C18A -3(3) . . . . ?
Co1 N1A C19A C18A 175.9(14) . . . . ?
C15A N1A C19A C20A 177.6(19) . . . . ?
Co1 N1A C19A C20A -4(2) . . . . ?
C17A C18A C19A N1A -1(2) . . . . ?
C17A C18A C19A C20A 179.2(14) . . . . ?
C24A N2A C20A C21A -1(2) . . . . ?
Co1 N2A C20A C21A -177.3(11) . . . . ?
C24A N2A C20A C19A -179.4(14) . . . . ?
Co1 N2A C20A C19A 4.3(18) . . . . ?
N1A C19A C20A N2A 0(2) . . . . ?
C18A C19A C20A N2A 180.0(16) . . . . ?
N1A C19A C20A C21A -178.6(17) . . . . ?
C18A C19A C20A C21A 2(2) . . . . ?
N2A C20A C21A C22A -0.5(19) . . . . ?
C19A C20A C21A C22A 177.8(13) . . . . ?
C20A C21A C22A C23A 1.1(18) . . . . ?
C21A C22A C23A C24A -0.1(18) . . . . ?
C20A N2A C24A C23A 2(2) . . . . ?
Co1 N2A C24A C23A 178.0(12) . . . . ?
C22A C23A C24A N2A -1.5(19) . . . . ?
C19B N1B C15B C16B 2(7) . . . . ?
Co1 N1B C15B C16B 180(4) . . . . ?
N1B C15B C16B C17B -3(6) . . . . ?
C15B C16B C17B C18B 4(5) . . . . ?
C16B C17B C18B C19B -4(5) . . . . ?
C15B N1B C19B C18B -3(6) . . . . ?
Co1 N1B C19B C18B 179(3) . . . . ?
C15B N1B C19B C20B -180(4) . . . . ?
Co1 N1B C19B C20B 3(5) . . . . ?
C17B C18B C19B N1B 4(5) . . . . ?
C17B C18B C19B C20B -180(3) . . . . ?
C24B N2B C20B C21B 0(5) . . . . ?
Co1 N2B C20B C21B 175(3) . . . . ?
C24B N2B C20B C19B 179(3) . . . . ?
Co1 N2B C20B C19B -5(4) . . . . ?
N1B C19B C20B N2B 2(5) . . . . ?
C18B C19B C20B N2B -175(3) . . . . ?
N1B C19B C20B C21B -178(4) . . . . ?
C18B C19B C20B C21B 5(5) . . . . ?
N2B C20B C21B C22B -2(5) . . . . ?
C19B C20B C21B C22B 179(3) . . . . ?
C20B C21B C22B C23B -1(4) . . . . ?
C21B C22B C23B C24B 5(4) . . . . ?
C20B N2B C24B C23B 5(5) . . . . ?
Co1 N2B C24B C23B -169(3) . . . . ?
C22B C23B C24B N2B -7(4) . . . . ?
