#------------------------------------------------------------------------------
#$Date: 2025-02-01 16:06:44 +0200 (Sat, 01 Feb 2025) $
#$Revision: 297563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573828.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_1573828
loop_
_publ_author_name
'Maximilian H. Pohle'
'Thomas Lohmiller'
'Michael Böhme'
'Michał Rams'
'Sven Ziegenbalg'
'Helmar Görls'
'Alexander Schnegg'
'Winfried Plass'
_publ_section_title
;
 THz-EPR-based Magneto-Structural Correlations for Cobalt(II) Single-Ion
 Magnets With Bis-Chelate Coordination
;
_journal_issue                   60
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              e202401545(1)
_journal_page_last               e202401545(14)
_journal_paper_doi               10.1002/chem.202401545
_journal_volume                  30
_journal_year                    2024
_chemical_formula_moiety         'C30 H30 Co N4 O2'
_chemical_formula_sum            'C30 H30 Co N4 O2'
_chemical_formula_weight         537.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                115.0520(10)
_cell_angle_beta                 95.934(2)
_cell_angle_gamma                98.3720(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1242(3)
_cell_length_b                   16.4696(4)
_cell_length_c                   17.3838(4)
_cell_measurement_reflns_used    14985
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.453
_cell_measurement_theta_min      2.238
_cell_volume                     2553.51(12)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14985
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         2.238
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         11196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0552
_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)+6.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9501
_reflns_number_total             11196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            chem.202401545.cif
_cod_data_source_block           FO5758_1
_cod_original_cell_volume        2553.50(12)
_cod_database_code               1573828
_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   0.970
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.93818(4) 0.62781(3) 0.24056(3) 0.01903(10) Uani 1 1 d . . . . .
O1A O 1.0839(2) 0.71932(15) 0.24682(14) 0.0256(5) Uani 1 1 d . . . . .
O2A O 0.7740(2) 0.67216(14) 0.24514(14) 0.0244(5) Uani 1 1 d . . . . .
N1A N 1.0257(2) 0.61278(16) 0.34048(15) 0.0188(5) Uani 1 1 d . . . . .
N2A N 0.7941(2) 0.31486(17) 0.39879(17) 0.0224(5) Uani 1 1 d . . . . .
N3A N 0.8628(2) 0.50907(16) 0.13521(16) 0.0189(5) Uani 1 1 d . . . . .
N4A N 1.1461(3) 0.23335(18) -0.03608(16) 0.0225(5) Uani 1 1 d . . . . .
C1A C 1.1939(3) 0.75862(19) 0.30638(19) 0.0201(6) Uani 1 1 d . . . . .
C2A C 1.2871(3) 0.8303(2) 0.3045(2) 0.0258(7) Uani 1 1 d . . . . .
H2A H 1.263(3) 0.844(2) 0.258(2) 0.011(7) Uiso 1 1 d . . . . .
C3A C 1.4048(3) 0.8731(2) 0.3640(2) 0.0277(7) Uani 1 1 d . . . . .
H3A H 1.462(3) 0.919(2) 0.361(2) 0.018(8) Uiso 1 1 d . . . . .
C4A C 1.4394(3) 0.8479(2) 0.4297(2) 0.0278(7) Uani 1 1 d . . . . .
H4A H 1.516(4) 0.874(2) 0.467(2) 0.025(9) Uiso 1 1 d . . . . .
C5A C 1.3512(3) 0.7786(2) 0.4331(2) 0.0238(6) Uani 1 1 d . . . . .
H5A H 1.374(3) 0.758(2) 0.479(2) 0.021(8) Uiso 1 1 d . . . . .
C6A C 1.2274(3) 0.7329(2) 0.37331(19) 0.0207(6) Uani 1 1 d . . . . .
C7A C 1.1442(3) 0.6619(2) 0.38501(19) 0.0208(6) Uani 1 1 d . . . . .
H7A H 1.183(3) 0.654(2) 0.434(2) 0.020(8) Uiso 1 1 d . . . . .
C8A C 0.9677(3) 0.53967(19) 0.35877(19) 0.0192(6) Uani 1 1 d . . . . .
C9A C 1.0479(3) 0.4858(2) 0.3770(2) 0.0246(6) Uani 1 1 d . . . . .
H9A H 1.143(4) 0.499(2) 0.378(2) 0.030(9) Uiso 1 1 d . . . . .
C10A C 0.9912(3) 0.4130(2) 0.3902(2) 0.0256(7) Uani 1 1 d . . . . .
H10A H 1.046(4) 0.379(3) 0.399(2) 0.034(10) Uiso 1 1 d . . . . .
C11A C 0.8514(3) 0.38896(19) 0.38557(19) 0.0196(6) Uani 1 1 d . . . . .
C12A C 0.7707(3) 0.4433(2) 0.36653(19) 0.0198(6) Uani 1 1 d . . . . .
H12A H 0.681(3) 0.430(2) 0.363(2) 0.014(8) Uiso 1 1 d . . . . .
C13A C 0.8279(3) 0.5162(2) 0.35238(19) 0.0198(6) Uani 1 1 d . . . . .
H13A H 0.774(3) 0.550(2) 0.3352(19) 0.011(7) Uiso 1 1 d . . . . .
C14A C 0.8789(4) 0.2496(3) 0.3971(3) 0.0338(8) Uani 1 1 d . . . . .
H14C H 0.958(4) 0.279(2) 0.442(2) 0.031(10) Uiso 1 1 d . . . . .
H14B H 0.827(4) 0.202(3) 0.407(2) 0.033(10) Uiso 1 1 d . . . . .
H14A H 0.905(4) 0.219(3) 0.339(3) 0.037(10) Uiso 1 1 d . . . . .
C15A C 0.6512(3) 0.2729(2) 0.3606(2) 0.0296(7) Uani 1 1 d . . . . .
H15C H 0.627(3) 0.223(2) 0.373(2) 0.020(8) Uiso 1 1 d . . . . .
H15B H 0.596(4) 0.319(3) 0.390(2) 0.031(10) Uiso 1 1 d . . . . .
H15A H 0.632(4) 0.253(2) 0.296(3) 0.033(10) Uiso 1 1 d . . . . .
C16A C 0.6545(3) 0.6274(2) 0.19838(19) 0.0200(6) Uani 1 1 d . . . . .
C17A C 0.5412(3) 0.6702(2) 0.2132(2) 0.0245(6) Uani 1 1 d . . . . .
H17A H 0.558(4) 0.731(3) 0.258(3) 0.037(10) Uiso 1 1 d . . . . .
C18A C 0.4129(3) 0.6247(2) 0.1686(2) 0.0264(7) Uani 1 1 d . . . . .
H18A H 0.340(4) 0.655(2) 0.183(2) 0.030(9) Uiso 1 1 d . . . . .
C19A C 0.3873(3) 0.5336(2) 0.1050(2) 0.0240(6) Uani 1 1 d . . . . .
H19A H 0.302(3) 0.502(2) 0.076(2) 0.020(8) Uiso 1 1 d . . . . .
C20A C 0.4952(3) 0.4911(2) 0.0872(2) 0.0211(6) Uani 1 1 d . . . . .
H20A H 0.477(3) 0.430(2) 0.041(2) 0.028(9) Uiso 1 1 d . . . . .
C21A C 0.6287(3) 0.53555(19) 0.13110(19) 0.0186(6) Uani 1 1 d . . . . .
C22A C 0.7337(3) 0.4847(2) 0.10382(19) 0.0190(6) Uani 1 1 d . . . . .
H22A H 0.703(3) 0.427(2) 0.055(2) 0.019(8) Uiso 1 1 d . . . . .
C23A C 0.9440(3) 0.44553(19) 0.09093(19) 0.0184(6) Uani 1 1 d . . . . .
C24A C 1.0454(3) 0.4275(2) 0.1377(2) 0.0213(6) Uani 1 1 d . . . . .
H24A H 1.066(3) 0.460(2) 0.198(2) 0.019(8) Uiso 1 1 d . . . . .
C25A C 1.1156(3) 0.3597(2) 0.0961(2) 0.0225(6) Uani 1 1 d . . . . .
H25A H 1.185(4) 0.350(2) 0.131(2) 0.027(9) Uiso 1 1 d . . . . .
C26A C 1.0870(3) 0.30808(19) 0.00600(19) 0.0183(6) Uani 1 1 d . . . . .
C27A C 0.9928(3) 0.3327(2) -0.0409(2) 0.0206(6) Uani 1 1 d . . . . .
H27A H 0.973(3) 0.304(2) -0.101(2) 0.017(8) Uiso 1 1 d . . . . .
C28A C 0.9217(3) 0.3991(2) 0.00128(19) 0.0195(6) Uani 1 1 d . . . . .
H28A H 0.859(3) 0.414(2) -0.035(2) 0.017(8) Uiso 1 1 d . . . . .
C29A C 1.2678(3) 0.2260(2) 0.0106(2) 0.0282(7) Uani 1 1 d . . . . .
H29C H 1.296(4) 0.168(2) -0.028(2) 0.029(9) Uiso 1 1 d . . . . .
H29B H 1.254(4) 0.224(3) 0.064(3) 0.043(11) Uiso 1 1 d . . . . .
H29A H 1.343(5) 0.275(3) 0.022(3) 0.050(12) Uiso 1 1 d . . . . .
C30A C 1.1381(4) 0.1983(3) -0.1287(2) 0.0289(7) Uani 1 1 d . . . . .
H30C H 1.183(4) 0.142(2) -0.149(2) 0.029(9) Uiso 1 1 d . . . . .
H30B H 1.191(4) 0.241(3) -0.147(3) 0.047(12) Uiso 1 1 d . . . . .
H30A H 1.041(5) 0.181(3) -0.159(3) 0.050(12) Uiso 1 1 d . . . . .
Co1B Co 0.31118(4) 0.16606(3) 0.25099(3) 0.01835(10) Uani 1 1 d . . . . .
O1B O 0.4347(2) 0.08777(14) 0.24385(14) 0.0229(4) Uani 1 1 d . . . . .
O2B O 0.3657(2) 0.26793(14) 0.22730(13) 0.0220(4) Uani 1 1 d . . . . .
N1B N 0.1573(2) 0.07040(16) 0.16323(16) 0.0190(5) Uani 1 1 d . . . . .
N2B N -0.3303(3) 0.18696(18) 0.12058(18) 0.0264(6) Uani 1 1 d . . . . .
N3B N 0.2839(2) 0.23734(16) 0.37223(16) 0.0180(5) Uani 1 1 d . . . . .
N4B N 0.1458(3) 0.04303(17) 0.56433(17) 0.0245(6) Uani 1 1 d . . . . .
C1B C 0.4099(3) -0.00041(19) 0.19466(19) 0.0187(6) Uani 1 1 d . . . . .
C2B C 0.5127(3) -0.0493(2) 0.2004(2) 0.0233(6) Uani 1 1 d . . . . .
H2B H 0.598(3) -0.012(2) 0.239(2) 0.015(8) Uiso 1 1 d . . . . .
C3B C 0.4924(3) -0.1426(2) 0.1526(2) 0.0248(6) Uani 1 1 d . . . . .
H3B H 0.562(3) -0.176(2) 0.161(2) 0.023(9) Uiso 1 1 d . . . . .
C4B C 0.3709(3) -0.1931(2) 0.0947(2) 0.0250(7) Uani 1 1 d . . . . .
H4B H 0.354(4) -0.260(3) 0.061(3) 0.044(11) Uiso 1 1 d . . . . .
C5B C 0.2706(3) -0.1476(2) 0.0861(2) 0.0218(6) Uani 1 1 d . . . . .
H5B H 0.191(3) -0.179(2) 0.049(2) 0.014(8) Uiso 1 1 d . . . . .
C6B C 0.2864(3) -0.0520(2) 0.13541(19) 0.0192(6) Uani 1 1 d . . . . .
C7B C 0.1704(3) -0.0144(2) 0.12136(19) 0.0189(6) Uani 1 1 d . . . . .
H7B H 0.099(3) -0.058(2) 0.078(2) 0.017(8) Uiso 1 1 d . . . . .
C8B C 0.0310(3) 0.0947(2) 0.14661(19) 0.0210(6) Uani 1 1 d . . . . .
C9B C -0.0929(3) 0.0332(2) 0.1105(2) 0.0306(7) Uani 1 1 d . . . . .
H9B H -0.097(4) -0.033(3) 0.089(3) 0.047(12) Uiso 1 1 d . . . . .
C10B C -0.2121(3) 0.0626(2) 0.1001(2) 0.0303(7) Uani 1 1 d . . . . .
H10B H -0.295(4) 0.017(3) 0.075(2) 0.033(10) Uiso 1 1 d . . . . .
C11B C -0.2128(3) 0.1559(2) 0.12699(19) 0.0213(6) Uani 1 1 d . . . . .
C12B C -0.0868(3) 0.2170(2) 0.1626(2) 0.0283(7) Uani 1 1 d . . . . .
H12B H -0.079(3) 0.278(2) 0.176(2) 0.019(8) Uiso 1 1 d . . . . .
C13B C 0.0314(3) 0.1870(2) 0.1726(2) 0.0263(7) Uani 1 1 d . . . . .
H13B H 0.118(4) 0.231(2) 0.194(2) 0.024(9) Uiso 1 1 d . . . . .
C14B C -0.4584(3) 0.1231(2) 0.0753(2) 0.0283(7) Uani 1 1 d . . . . .
H14F H -0.478(4) 0.076(3) 0.095(2) 0.031(10) Uiso 1 1 d . . . . .
H14E H -0.536(4) 0.155(3) 0.086(3) 0.042(11) Uiso 1 1 d . . . . .
H14D H -0.464(4) 0.093(3) 0.012(3) 0.053(13) Uiso 1 1 d . . . . .
C15B C -0.3216(4) 0.2811(2) 0.1344(2) 0.0291(7) Uani 1 1 d . . . . .
H15F H -0.266(4) 0.299(3) 0.095(2) 0.036(10) Uiso 1 1 d . . . . .
H15E H -0.284(5) 0.323(3) 0.195(3) 0.053(13) Uiso 1 1 d . . . . .
H15D H -0.407(5) 0.289(3) 0.121(3) 0.057(13) Uiso 1 1 d . . . . .
C16B C 0.3823(3) 0.3545(2) 0.28257(19) 0.0189(6) Uani 1 1 d . . . . .
C17B C 0.4291(3) 0.4226(2) 0.2565(2) 0.0228(6) Uani 1 1 d . . . . .
H17B H 0.445(4) 0.402(2) 0.200(2) 0.030(10) Uiso 1 1 d . . . . .
C18B C 0.4515(3) 0.5147(2) 0.3116(2) 0.0250(7) Uani 1 1 d . . . . .
H18B H 0.481(4) 0.560(3) 0.289(2) 0.035(10) Uiso 1 1 d . . . . .
C19B C 0.4281(3) 0.5443(2) 0.3961(2) 0.0232(6) Uani 1 1 d . . . . .
H19B H 0.443(3) 0.607(2) 0.434(2) 0.026(9) Uiso 1 1 d . . . . .
C20B C 0.3794(3) 0.4805(2) 0.4226(2) 0.0218(6) Uani 1 1 d . . . . .
H20B H 0.368(3) 0.499(2) 0.480(2) 0.010(7) Uiso 1 1 d . . . . .
C21B C 0.3559(3) 0.38504(19) 0.3684(2) 0.0191(6) Uani 1 1 d . . . . .
C22B C 0.3089(3) 0.32670(19) 0.40670(19) 0.0184(6) Uani 1 1 d . . . . .
H22B H 0.295(3) 0.360(2) 0.467(2) 0.023(9) Uiso 1 1 d . . . . .
C23B C 0.2457(3) 0.19141(19) 0.42344(19) 0.0183(6) Uani 1 1 d . . . . .
C24B C 0.2201(3) 0.0961(2) 0.3845(2) 0.0240(6) Uani 1 1 d . . . . .
H24B H 0.223(3) 0.066(2) 0.325(2) 0.025(9) Uiso 1 1 d . . . . .
C25B C 0.1876(3) 0.0473(2) 0.4303(2) 0.0254(7) Uani 1 1 d . . . . .
H25B H 0.170(4) -0.013(3) 0.404(3) 0.038(11) Uiso 1 1 d . . . . .
C26B C 0.1794(3) 0.0913(2) 0.51827(19) 0.0210(6) Uani 1 1 d . . . . .
C27B C 0.2054(4) 0.1872(2) 0.5568(2) 0.0269(7) Uani 1 1 d . . . . .
H27B H 0.207(4) 0.221(3) 0.616(3) 0.034(10) Uiso 1 1 d . . . . .
C28B C 0.2380(4) 0.2355(2) 0.5105(2) 0.0282(7) Uani 1 1 d . . . . .
H28B H 0.260(4) 0.299(3) 0.540(3) 0.043(11) Uiso 1 1 d . . . . .
C29B C 0.1577(5) 0.0922(3) 0.6572(2) 0.0348(8) Uani 1 1 d . . . . .
H29F H 0.114(4) 0.048(3) 0.678(3) 0.046(12) Uiso 1 1 d . . . . .
H29E H 0.109(4) 0.140(3) 0.672(3) 0.049(12) Uiso 1 1 d . . . . .
H29D H 0.253(5) 0.121(3) 0.689(3) 0.072(16) Uiso 1 1 d . . . . .
C30B C 0.1584(4) -0.0519(2) 0.5319(3) 0.0329(8) Uani 1 1 d . . . . .
H30F H 0.116(4) -0.078(3) 0.566(3) 0.039(11) Uiso 1 1 d . . . . .
H30E H 0.106(4) -0.087(3) 0.474(3) 0.039(11) Uiso 1 1 d . . . . .
H30D H 0.253(5) -0.058(3) 0.537(3) 0.061(14) Uiso 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
O2A Co1A O1A 109.48(10) . .
O2A Co1A N1A 120.12(10) . .
O1A Co1A N1A 95.88(10) . .
O2A Co1A N3A 95.64(9) . .
O1A Co1A N3A 124.05(10) . .
N1A Co1A N3A 113.60(10) . .
C1A O1A Co1A 126.51(19) . .
C16A O2A Co1A 127.28(18) . .
C7A N1A C8A 117.5(2) . .
C7A N1A Co1A 121.3(2) . .
C8A N1A Co1A 120.72(19) . .
C11A N2A C15A 117.3(3) . .
C11A N2A C14A 117.4(3) . .
C15A N2A C14A 114.2(3) . .
C22A N3A C23A 116.0(2) . .
C22A N3A Co1A 120.3(2) . .
C23A N3A Co1A 123.68(19) . .
C26A N4A C30A 118.0(2) . .
C26A N4A C29A 118.0(3) . .
C30A N4A C29A 115.5(3) . .
O1A C1A C2A 118.9(3) . .
O1A C1A C6A 124.0(3) . .
C2A C1A C6A 117.1(3) . .
C3A C2A C1A 121.7(3) . .
C3A C2A H2A 123.3(19) . .
C1A C2A H2A 114.9(18) . .
C2A C3A C4A 121.7(3) . .
C2A C3A H3A 120(2) . .
C4A C3A H3A 118(2) . .
C5A C4A C3A 118.0(3) . .
C5A C4A H4A 120(2) . .
C3A C4A H4A 122(2) . .
C4A C5A C6A 122.3(3) . .
C4A C5A H5A 119.8(19) . .
C6A C5A H5A 117.9(19) . .
C5A C6A C1A 119.1(3) . .
C5A C6A C7A 116.4(3) . .
C1A C6A C7A 124.5(3) . .
N1A C7A C6A 127.6(3) . .
N1A C7A H7A 119.2(19) . .
C6A C7A H7A 113.1(19) . .
C13A C8A C9A 118.1(3) . .
C13A C8A N1A 120.6(3) . .
C9A C8A N1A 121.1(3) . .
C10A C9A C8A 121.0(3) . .
C10A C9A H9A 120(2) . .
C8A C9A H9A 119(2) . .
C9A C10A C11A 122.0(3) . .
C9A C10A H10A 118(2) . .
C11A C10A H10A 120(2) . .
N2A C11A C10A 121.8(3) . .
N2A C11A C12A 121.5(3) . .
C10A C11A C12A 116.7(3) . .
C13A C12A C11A 121.2(3) . .
C13A C12A H12A 119(2) . .
C11A C12A H12A 120(2) . .
C12A C13A C8A 120.9(3) . .
C12A C13A H13A 121.4(18) . .
C8A C13A H13A 117.6(18) . .
N2A C14A H14C 111(2) . .
N2A C14A H14B 109(2) . .
H14C C14A H14B 108(3) . .
N2A C14A H14A 111(2) . .
H14C C14A H14A 111(3) . .
H14B C14A H14A 107(3) . .
N2A C15A H15C 108(2) . .
N2A C15A H15B 108(2) . .
H15C C15A H15B 108(3) . .
N2A C15A H15A 112(2) . .
H15C C15A H15A 112(3) . .
H15B C15A H15A 109(3) . .
O2A C16A C17A 119.7(3) . .
O2A C16A C21A 123.7(3) . .
C17A C16A C21A 116.6(3) . .
C18A C17A C16A 121.9(3) . .
C18A C17A H17A 121(2) . .
C16A C17A H17A 117(2) . .
C17A C18A C19A 121.3(3) . .
C17A C18A H18A 119(2) . .
C19A C18A H18A 120(2) . .
C20A C19A C18A 118.3(3) . .
C20A C19A H19A 120(2) . .
C18A C19A H19A 122(2) . .
C19A C20A C21A 122.3(3) . .
C19A C20A H20A 117(2) . .
C21A C20A H20A 120(2) . .
C20A C21A C16A 119.6(3) . .
C20A C21A C22A 116.8(3) . .
C16A C21A C22A 123.6(3) . .
N3A C22A C21A 128.7(3) . .
N3A C22A H22A 117.0(19) . .
C21A C22A H22A 114(2) . .
C24A C23A C28A 118.3(3) . .
C24A C23A N3A 120.0(3) . .
C28A C23A N3A 121.6(3) . .
C23A C24A C25A 120.7(3) . .
C23A C24A H24A 120(2) . .
C25A C24A H24A 119(2) . .
C24A C25A C26A 121.2(3) . .
C24A C25A H25A 118(2) . .
C26A C25A H25A 121(2) . .
N4A C26A C25A 122.0(3) . .
N4A C26A C27A 120.7(3) . .
C25A C26A C27A 117.3(3) . .
C28A C27A C26A 120.7(3) . .
C28A C27A H27A 117(2) . .
C26A C27A H27A 122(2) . .
C27A C28A C23A 121.4(3) . .
C27A C28A H28A 116.6(19) . .
C23A C28A H28A 122.0(19) . .
N4A C29A H29C 108(2) . .
N4A C29A H29B 113(2) . .
H29C C29A H29B 109(3) . .
N4A C29A H29A 112(3) . .
H29C C29A H29A 105(3) . .
H29B C29A H29A 110(3) . .
N4A C30A H30C 108(2) . .
N4A C30A H30B 115(2) . .
H30C C30A H30B 104(3) . .
N4A C30A H30A 111(2) . .
H30C C30A H30A 111(3) . .
H30B C30A H30A 108(3) . .
O1B Co1B O2B 117.93(9) . .
O1B Co1B N1B 97.12(9) . .
O2B Co1B N1B 113.74(9) . .
O1B Co1B N3B 112.39(10) . .
O2B Co1B N3B 97.54(9) . .
N1B Co1B N3B 119.50(10) . .
C1B O1B Co1B 125.73(19) . .
C16B O2B Co1B 125.37(19) . .
C7B N1B C8B 119.6(2) . .
C7B N1B Co1B 120.7(2) . .
C8B N1B Co1B 119.70(19) . .
C11B N2B C14B 120.7(3) . .
C11B N2B C15B 119.3(3) . .
C14B N2B C15B 117.3(3) . .
C22B N3B C23B 119.7(2) . .
C22B N3B Co1B 119.5(2) . .
C23B N3B Co1B 120.71(18) . .
C26B N4B C29B 119.2(3) . .
C26B N4B C30B 119.8(3) . .
C29B N4B C30B 115.4(3) . .
O1B C1B C6B 124.6(3) . .
O1B C1B C2B 118.2(3) . .
C6B C1B C2B 117.2(3) . .
C3B C2B C1B 121.5(3) . .
C3B C2B H2B 122.4(18) . .
C1B C2B H2B 116.1(18) . .
C2B C3B C4B 121.1(3) . .
C2B C3B H3B 120(2) . .
C4B C3B H3B 119(2) . .
C5B C4B C3B 118.8(3) . .
C5B C4B H4B 119(2) . .
C3B C4B H4B 122(2) . .
C4B C5B C6B 121.8(3) . .
C4B C5B H5B 120.5(19) . .
C6B C5B H5B 118(2) . .
C5B C6B C1B 119.5(3) . .
C5B C6B C7B 115.4(3) . .
C1B C6B C7B 125.1(3) . .
N1B C7B C6B 126.7(3) . .
N1B C7B H7B 120.1(19) . .
C6B C7B H7B 113.3(19) . .
C9B C8B C13B 117.6(3) . .
C9B C8B N1B 124.6(3) . .
C13B C8B N1B 117.7(3) . .
C10B C9B C8B 121.3(3) . .
C10B C9B H9B 119(2) . .
C8B C9B H9B 120(2) . .
C9B C10B C11B 121.4(3) . .
C9B C10B H10B 118(2) . .
C11B C10B H10B 121(2) . .
N2B C11B C12B 120.9(3) . .
N2B C11B C10B 122.5(3) . .
C12B C11B C10B 116.6(3) . .
C13B C12B C11B 121.4(3) . .
C13B C12B H12B 118(2) . .
C11B C12B H12B 121(2) . .
C12B C13B C8B 121.6(3) . .
C12B C13B H13B 119(2) . .
C8B C13B H13B 119(2) . .
N2B C14B H14F 113(2) . .
N2B C14B H14E 111(2) . .
H14F C14B H14E 105(3) . .
N2B C14B H14D 113(3) . .
H14F C14B H14D 109(3) . .
H14E C14B H14D 107(3) . .
N2B C15B H15F 114(2) . .
N2B C15B H15E 110(3) . .
H15F C15B H15E 110(3) . .
N2B C15B H15D 109(3) . .
H15F C15B H15D 105(3) . .
H15E C15B H15D 109(4) . .
O2B C16B C17B 118.8(3) . .
O2B C16B C21B 124.0(3) . .
C17B C16B C21B 117.3(3) . .
C18B C17B C16B 122.0(3) . .
C18B C17B H17B 122(2) . .
C16B C17B H17B 116(2) . .
C17B C18B C19B 120.6(3) . .
C17B C18B H18B 118(2) . .
C19B C18B H18B 121(2) . .
C20B C19B C18B 119.0(3) . .
C20B C19B H19B 120(2) . .
C18B C19B H19B 121(2) . .
C19B C20B C21B 122.4(3) . .
C19B C20B H20B 119.8(18) . .
C21B C20B H20B 117.6(18) . .
C20B C21B C16B 118.8(3) . .
C20B C21B C22B 115.7(3) . .
C16B C21B C22B 125.5(3) . .
N3B C22B C21B 128.1(3) . .
N3B C22B H22B 117.2(19) . .
C21B C22B H22B 114.7(19) . .
C28B C23B C24B 117.2(3) . .
C28B C23B N3B 124.7(3) . .
C24B C23B N3B 118.0(3) . .
C25B C24B C23B 121.4(3) . .
C25B C24B H24B 122(2) . .
C23B C24B H24B 117(2) . .
C24B C25B C26B 121.7(3) . .
C24B C25B H25B 119(3) . .
C26B C25B H25B 119(3) . .
N4B C26B C27B 121.5(3) . .
N4B C26B C25B 122.1(3) . .
C27B C26B C25B 116.4(3) . .
C28B C27B C26B 121.5(3) . .
C28B C27B H27B 118(2) . .
C26B C27B H27B 120(2) . .
C27B C28B C23B 121.8(3) . .
C27B C28B H28B 118(2) . .
C23B C28B H28B 121(3) . .
N4B C29B H29F 108(2) . .
N4B C29B H29E 112(3) . .
H29F C29B H29E 106(3) . .
N4B C29B H29D 114(3) . .
H29F C29B H29D 110(4) . .
H29E C29B H29D 107(4) . .
N4B C30B H30F 109(2) . .
N4B C30B H30E 110(2) . .
H30F C30B H30E 105(3) . .
N4B C30B H30D 113(3) . .
H30F C30B H30D 106(3) . .
H30E C30B H30D 114(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1A O2A 1.906(2) .
Co1A O1A 1.908(2) .
Co1A N1A 1.993(2) .
Co1A N3A 2.001(2) .
O1A C1A 1.309(4) .
O2A C16A 1.303(4) .
N1A C7A 1.299(4) .
N1A C8A 1.433(4) .
N2A C11A 1.392(4) .
N2A C15A 1.461(4) .
N2A C14A 1.463(4) .
N3A C22A 1.297(4) .
N3A C23A 1.436(4) .
N4A C26A 1.396(4) .
N4A C30A 1.450(4) .
N4A C29A 1.453(4) .
C1A C2A 1.414(4) .
C1A C6A 1.424(4) .
C2A C3A 1.368(5) .
C2A H2A 0.95(3) .
C3A C4A 1.399(5) .
C3A H3A 0.90(3) .
C4A C5A 1.370(4) .
C4A H4A 0.88(4) .
C5A C6A 1.419(4) .
C5A H5A 1.00(3) .
C6A C7A 1.438(4) .
C7A H7A 0.97(3) .
C8A C13A 1.391(4) .
C8A C9A 1.393(4) .
C9A C10A 1.371(4) .
C9A H9A 0.95(4) .
C10A C11A 1.398(4) .
C10A H10A 0.89(4) .
C11A C12A 1.409(4) .
C12A C13A 1.384(4) .
C12A H12A 0.89(3) .
C13A H13A 0.94(3) .
C14A H14C 0.96(4) .
C14A H14B 0.97(4) .
C14A H14A 1.00(4) .
C15A H15C 0.95(3) .
C15A H15B 1.00(4) .
C15A H15A 1.02(4) .
C16A C17A 1.423(4) .
C16A C21A 1.431(4) .
C17A C18A 1.366(5) .
C17A H17A 0.95(4) .
C18A C19A 1.402(5) .
C18A H18A 0.95(4) .
C19A C20A 1.373(4) .
C19A H19A 0.90(3) .
C20A C21A 1.403(4) .
C20A H20A 0.96(4) .
C21A C22A 1.444(4) .
C22A H22A 0.95(3) .
C23A C24A 1.387(4) .
C23A C28A 1.390(4) .
C24A C25A 1.388(4) .
C24A H24A 0.94(3) .
C25A C26A 1.402(4) .
C25A H25A 0.96(4) .
C26A C27A 1.404(4) .
C27A C28A 1.383(4) .
C27A H27A 0.93(3) .
C28A H28A 0.98(3) .
C29A H29C 1.01(4) .
C29A H29B 0.97(4) .
C29A H29A 0.96(4) .
C30A H30C 1.03(4) .
C30A H30B 0.99(4) .
C30A H30A 1.01(4) .
Co1B O1B 1.899(2) .
Co1B O2B 1.911(2) .
Co1B N1B 1.999(2) .
Co1B N3B 2.004(2) .
O1B C1B 1.304(3) .
O2B C16B 1.311(3) .
N1B C7B 1.308(4) .
N1B C8B 1.431(4) .
N2B C11B 1.374(4) .
N2B C14B 1.449(4) .
N2B C15B 1.452(4) .
N3B C22B 1.305(4) .
N3B C23B 1.439(4) .
N4B C26B 1.380(4) .
N4B C29B 1.449(4) .
N4B C30B 1.450(4) .
C1B C6B 1.424(4) .
C1B C2B 1.426(4) .
C2B C3B 1.374(4) .
C2B H2B 0.98(3) .
C3B C4B 1.398(5) .
C3B H3B 0.99(3) .
C4B C5B 1.378(4) .
C4B H4B 0.98(4) .
C5B C6B 1.413(4) .
C5B H5B 0.91(3) .
C6B C7B 1.450(4) .
C7B H7B 0.94(3) .
C8B C9B 1.387(4) .
C8B C13B 1.389(4) .
C9B C10B 1.386(4) .
C9B H9B 0.98(4) .
C10B C11B 1.405(4) .
C10B H10B 0.96(4) .
C11B C12B 1.400(4) .
C12B C13B 1.382(4) .
C12B H12B 0.92(3) .
C13B H13B 0.97(3) .
C14B H14F 0.97(4) .
C14B H14E 1.00(4) .
C14B H14D 0.99(5) .
C15B H15F 1.04(4) .
C15B H15E 0.97(5) .
C15B H15D 0.91(5) .
C16B C17B 1.418(4) .
C16B C21B 1.426(4) .
C17B C18B 1.376(4) .
C17B H17B 0.93(4) .
C18B C19B 1.396(5) .
C18B H18B 1.00(4) .
C19B C20B 1.367(4) .
C19B H19B 0.94(4) .
C20B C21B 1.417(4) .
C20B H20B 0.94(3) .
C21B C22B 1.438(4) .
C22B H22B 0.99(3) .
C23B C28B 1.390(4) .
C23B C24B 1.391(4) .
C24B C25B 1.381(4) .
C24B H24B 0.95(3) .
C25B C26B 1.406(4) .
C25B H25B 0.88(4) .
C26B C27B 1.400(4) .
C27B C28B 1.381(4) .
C27B H27B 0.94(4) .
C28B H28B 0.93(4) .
C29B H29F 1.01(4) .
C29B H29E 0.94(4) .
C29B H29D 1.00(5) .
C30B H30F 0.97(4) .
C30B H30E 0.97(4) .
C30B H30D 0.98(5) .
