#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:00:26 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714539.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_7714539
loop_
_publ_author_name
'Deng, Yi-Fei'
'Wang, Yi-Nuo'
'Zhao, Xin-Hua'
'Zhang, Yuan-Zhu'
_publ_section_title
;
 Exploring a prototype for cooperative structural phase transition in
 cobalt(II) spin crossover compounds.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              699
_journal_page_last               705
_journal_paper_doi               10.1039/d3dt03529h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C64 H56 Co2 N10, 4(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C66 H64 Cl4 Co2 N10 O18'
_chemical_formula_weight         1544.93
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.011(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.420(5)
_cell_length_b                   7.1577(9)
_cell_length_c                   24.126(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    250.19
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.89
_cell_volume                     6741.8(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      250.19
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0891
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15267
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.698
_diffrn_reflns_theta_max         24.698
_diffrn_reflns_theta_min         2.893
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.8599.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0597
_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)+(0.1013P)²+3.7402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             5602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03529h2.cif
_cod_data_source_block           250k_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7714535--7714539.cif.'
_cod_original_cell_volume        6741.8(14)
_cod_database_code               7714539
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Rigid bond restraints
 C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3.a Riding coordinates:
 O9(H9A), C33(H33A,H33B,H33C)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Co1 Co 0.38528(2) 0.28747(7) 0.44605(2) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.42546(9) 0.4270(5) 0.49154(14) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.39335(8) 0.1481(4) 0.51393(13) 0.0282(7) Uani 1 1 d . . . . .
N3 N 0.35110(8) 0.1130(4) 0.41698(13) 0.0271(7) Uani 1 1 d . . . . .
N4 N 0.37610(9) 0.3529(4) 0.36287(13) 0.0304(8) Uani 1 1 d . . . . .
N5 N 0.34773(9) 0.4696(4) 0.46639(14) 0.0312(8) Uani 1 1 d . . . . .
C1 C 0.44088(12) 0.5809(6) 0.4793(2) 0.0432(11) Uani 1 1 d . . . . .
H1 H 0.431610 0.639207 0.443792 0.052 Uiso 1 1 calc R U . . .
C2 C 0.46949(14) 0.6592(7) 0.5155(2) 0.0542(13) Uani 1 1 d . U . . .
H2 H 0.479497 0.766980 0.504565 0.065 Uiso 1 1 calc R U . . .
C3 C 0.48317(13) 0.5774(7) 0.5679(2) 0.0533(12) Uani 1 1 d . U . . .
H3 H 0.503086 0.626187 0.593001 0.064 Uiso 1 1 calc R U . . .
C4 C 0.46710(12) 0.4211(6) 0.5834(2) 0.0444(11) Uani 1 1 d . U . . .
H4 H 0.475493 0.364851 0.619480 0.053 Uiso 1 1 calc R U . . .
C5 C 0.43856(10) 0.3504(6) 0.54444(17) 0.0321(9) Uani 1 1 d . U . . .
C6 C 0.41920(10) 0.1862(5) 0.55605(17) 0.0311(9) Uani 1 1 d . . . . .
C7 C 0.42883(11) 0.0819(6) 0.61072(17) 0.0360(10) Uani 1 1 d . . . . .
C8 C 0.45964(12) -0.0170(7) 0.62694(19) 0.0459(11) Uani 1 1 d . . . . .
H8 H 0.475171 -0.014318 0.603918 0.055 Uiso 1 1 calc R U . . .
C9 C 0.46701(15) -0.1196(9) 0.6776(2) 0.0669(16) Uani 1 1 d . . . . .
H9 H 0.487645 -0.186911 0.688713 0.080 Uiso 1 1 calc R U . . .
C10 C 0.44473(18) -0.1241(11) 0.7115(2) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.449716 -0.197615 0.744899 0.097 Uiso 1 1 calc R U . . .
C11 C 0.41485(16) -0.0208(10) 0.6968(2) 0.0735(18) Uani 1 1 d . . . . .
H11 H 0.400134 -0.019155 0.721229 0.088 Uiso 1 1 calc R U . . .
C12 C 0.40651(13) 0.0805(8) 0.6461(2) 0.0512(12) Uani 1 1 d . . . . .
H12 H 0.385869 0.147951 0.635589 0.061 Uiso 1 1 calc R U . . .
C13 C 0.37276(11) -0.0250(6) 0.51054(17) 0.0352(10) Uani 1 1 d . . . . .
H13A H 0.366270 -0.044728 0.546523 0.042 Uiso 1 1 calc R U . . .
H13B H 0.386023 -0.133312 0.503747 0.042 Uiso 1 1 calc R U . . .
C14 C 0.34108(11) -0.0008(6) 0.46120(17) 0.0342(10) Uani 1 1 d . . . . .
H14A H 0.332455 -0.122770 0.445405 0.041 Uiso 1 1 calc R U . . .
H14B H 0.323015 0.062447 0.474415 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33796(10) 0.0997(5) 0.36238(16) 0.0273(8) Uani 1 1 d . . . . .
C16 C 0.31034(10) -0.0329(5) 0.33514(15) 0.0296(9) Uani 1 1 d . . . . .
C17 C 0.31553(12) -0.1672(6) 0.29668(18) 0.0402(11) Uani 1 1 d . . . . .
H17 H 0.336465 -0.171429 0.286569 0.048 Uiso 1 1 calc R U . . .
C18 C 0.29003(13) -0.2950(6) 0.2732(2) 0.0453(11) Uani 1 1 d . . . . .
H18 H 0.293651 -0.385272 0.247070 0.054 Uiso 1 1 calc R U . . .
C19 C 0.25902(13) -0.2897(7) 0.28819(19) 0.0470(12) Uani 1 1 d . . . . .
H19 H 0.241998 -0.379012 0.273249 0.056 Uiso 1 1 calc R U . . .
C20 C 0.25330(12) -0.1527(6) 0.32515(18) 0.0399(10) Uani 1 1 d . . . . .
H20 H 0.232055 -0.146259 0.334178 0.048 Uiso 1 1 calc R U . . .
C21 C 0.27875(10) -0.0255(6) 0.34880(17) 0.0339(9) Uani 1 1 d . . . . .
H21 H 0.274841 0.066449 0.374193 0.041 Uiso 1 1 calc R U . . .
C22 C 0.35251(11) 0.2353(5) 0.32932(16) 0.0294(9) Uani 1 1 d . . . . .
C23 C 0.34329(12) 0.2487(6) 0.27036(18) 0.0399(11) Uani 1 1 d . . . . .
H23 H 0.326870 0.167219 0.248174 0.048 Uiso 1 1 calc R U . . .
C24 C 0.35859(13) 0.3843(7) 0.24418(19) 0.0479(12) Uani 1 1 d . . . . .
H24 H 0.352942 0.394056 0.203962 0.058 Uiso 1 1 calc R U . . .
C25 C 0.38177(14) 0.5029(7) 0.2771(2) 0.0510(13) Uani 1 1 d . . . . .
H25 H 0.392041 0.596974 0.260070 0.061 Uiso 1 1 calc R U . . .
C26 C 0.39004(13) 0.4830(6) 0.3361(2) 0.0454(12) Uani 1 1 d . . . . .
H26 H 0.406273 0.564933 0.358549 0.054 Uiso 1 1 calc R U . . .
C27 C 0.31668(11) 0.4881(5) 0.42826(17) 0.0341(9) Uani 1 1 d . . . . .
H27 H 0.314890 0.457335 0.389718 0.041 Uiso 1 1 calc R U . . .
C28 C 0.28757(11) 0.5491(6) 0.44250(19) 0.0375(10) Uani 1 1 d . . . . .
H28 H 0.266618 0.556472 0.414347 0.045 Uiso 1 1 calc R U . . .
C29 C 0.34893(11) 0.5207(6) 0.52062(18) 0.0363(10) Uani 1 1 d . . . . .
H29 H 0.369938 0.510041 0.548501 0.044 Uiso 1 1 calc R U . . .
C30 C 0.32109(12) 0.5877(6) 0.53759(19) 0.0427(11) Uani 1 1 d . . . . .
H30 H 0.323696 0.625304 0.575810 0.051 Uiso 1 1 calc R U . . .
C31 C 0.28952(12) 0.5996(6) 0.49881(18) 0.0388(10) Uani 1 1 d . . . . .
C32 C 0.25811(13) 0.6642(7) 0.5160(2) 0.0517(13) Uani 1 1 d . . . . .
H32A H 0.264390 0.691068 0.557232 0.062 Uiso 1 1 calc R U . . .
H32B H 0.241232 0.562890 0.509036 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.44016(3) 0.00352(15) 0.38200(5) 0.0467(3) Uani 1 1 d . . . . .
O5 O 0.44878(11) 0.1613(5) 0.35452(17) 0.0712(11) Uani 1 1 d . . . . .
O6 O 0.40795(13) -0.0705(7) 0.3443(3) 0.117(2) Uani 1 1 d . . . . .
O7 O 0.43013(16) 0.0493(7) 0.4307(2) 0.119(2) Uani 1 1 d . . . . .
O8 O 0.46335(12) -0.1429(6) 0.3869(2) 0.0965(16) Uani 1 1 d . . . . .
Cl2 Cl 0.30781(3) 0.85291(17) 0.12594(5) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.30160(18) 1.0195(7) 0.1499(2) 0.130(2) Uani 1 1 d . . . . .
O2 O 0.27754(14) 0.7488(9) 0.1136(3) 0.134(2) Uani 1 1 d . . . . .
O3 O 0.31760(12) 0.8841(7) 0.07485(17) 0.0881(14) Uani 1 1 d . . . . .
O4 O 0.33386(12) 0.7510(7) 0.1644(2) 0.1000(17) Uani 1 1 d . . . . .
O9 O 0.5168(5) 0.367(3) 0.7533(14) 0.442(12) Uiso 1 1 d . . . A -1
H9A H 0.521909 0.262275 0.767700 0.663 Uiso 1 1 d R U . A -1
C33 C 0.5302(4) 0.418(3) 0.7066(7) 0.243(8) Uiso 1 1 d . . . A -1
H33A H 0.524950 0.310016 0.681670 0.364 Uiso 1 1 d R U . A -1
H33B H 0.554800 0.431736 0.720530 0.364 Uiso 1 1 d R U . A -1
H33C H 0.520670 0.529346 0.685190 0.364 Uiso 1 1 d R U . A -1
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Co1 N4 110.54(14) . . ?
N1 Co1 N5 95.38(13) . . ?
N2 Co1 N1 81.47(14) . . ?
N2 Co1 N4 161.33(14) . . ?
N2 Co1 N5 95.55(13) . . ?
N3 Co1 N1 166.14(13) . . ?
N3 Co1 N2 85.20(14) . . ?
N3 Co1 N4 81.49(13) . . ?
N3 Co1 N5 89.65(13) . . ?
N4 Co1 N5 97.39(13) . . ?
C1 N1 Co1 131.1(3) . . ?
C1 N1 C5 116.6(4) . . ?
C5 N1 Co1 112.4(3) . . ?
C6 N2 Co1 120.1(3) . . ?
C6 N2 C13 123.4(3) . . ?
C13 N2 Co1 115.4(2) . . ?
C14 N3 Co1 114.4(2) . . ?
C15 N3 Co1 120.3(3) . . ?
C15 N3 C14 125.3(3) . . ?
C22 N4 Co1 111.7(2) . . ?
C26 N4 Co1 130.9(3) . . ?
C26 N4 C22 117.3(4) . . ?
C27 N5 Co1 119.2(3) . . ?
C29 N5 Co1 122.4(3) . . ?
C29 N5 C27 115.2(3) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.1(4) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 C6 113.6(3) . . ?
C4 C5 C6 123.5(4) . . ?
N2 C6 C5 112.4(3) . . ?
N2 C6 C7 124.9(4) . . ?
C7 C6 C5 122.7(4) . . ?
C8 C7 C6 121.1(4) . . ?
C12 C7 C6 119.2(4) . . ?
C12 C7 C8 119.8(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
N2 C13 C14 107.2(3) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N3 C14 C13 107.2(3) . . ?
N3 C14 H14A 110.3 . . ?
N3 C14 H14B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N3 C15 C16 124.3(3) . . ?
N3 C15 C22 112.8(3) . . ?
C22 C15 C16 122.9(3) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 C21 119.2(4) . . ?
C21 C16 C15 120.0(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
N4 C22 C15 113.6(3) . . ?
N4 C22 C23 121.9(4) . . ?
C23 C22 C15 124.5(4) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.1(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(4) . . ?
C26 C25 H25 120.5 . . ?
N4 C26 C25 123.3(5) . . ?
N4 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N5 C27 H27 117.9 . . ?
N5 C27 C28 124.1(4) . . ?
C28 C27 H27 117.9 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C31 119.4(4) . . ?
C31 C28 H28 120.3 . . ?
N5 C29 H29 118.1 . . ?
N5 C29 C30 123.8(4) . . ?
C30 C29 H29 118.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C28 C31 C32 120.7(4) . . ?
C30 C31 C28 117.2(4) . . ?
C30 C31 C32 122.1(4) . . ?
C31 C32 C32 113.3(5) . 7_566 ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C32 C32 H32A 108.9 7_566 . ?
C32 C32 H32B 108.9 7_566 . ?
H32A C32 H32B 107.7 . . ?
O5 Cl1 O6 106.6(3) . . ?
O7 Cl1 O5 112.1(3) . . ?
O7 Cl1 O6 101.7(4) . . ?
O7 Cl1 O8 116.5(3) . . ?
O8 Cl1 O5 113.9(3) . . ?
O8 Cl1 O6 104.4(3) . . ?
O1 Cl2 O2 107.8(4) . . ?
O1 Cl2 O3 110.7(3) . . ?
O1 Cl2 O4 110.9(3) . . ?
O2 Cl2 O3 109.2(4) . . ?
O2 Cl2 O4 109.1(4) . . ?
O3 Cl2 O4 109.1(3) . . ?
C33 O9 H9A 117.6 . . ?
O9 C33 H33A 102.7 . . ?
O9 C33 H33B 108.5 . . ?
O9 C33 H33C 117.1 . . ?
H33A C33 H33B 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.4 . . ?
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 N1 1.979(3) . ?
Co1 N2 1.873(3) . ?
Co1 N3 1.859(3) . ?
Co1 N4 2.000(3) . ?
Co1 N5 2.152(3) . ?
N1 C1 1.336(5) . ?
N1 C5 1.364(5) . ?
N2 C6 1.284(5) . ?
N2 C13 1.483(5) . ?
N3 C14 1.480(5) . ?
N3 C15 1.290(5) . ?
N4 C22 1.368(5) . ?
N4 C26 1.338(5) . ?
N5 C27 1.357(5) . ?
N5 C29 1.347(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.375(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.373(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.392(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.381(6) . ?
C5 C6 1.479(6) . ?
C6 C7 1.477(6) . ?
C7 C8 1.398(6) . ?
C7 C12 1.393(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.391(7) . ?
C9 H9 0.9400 . ?
C9 C10 1.364(8) . ?
C10 H10 0.9400 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9400 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9400 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.516(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.483(6) . ?
C15 C22 1.472(5) . ?
C16 C17 1.389(6) . ?
C16 C21 1.400(6) . ?
C17 H17 0.9400 . ?
C17 C18 1.385(6) . ?
C18 H18 0.9400 . ?
C18 C19 1.392(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9400 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9400 . ?
C24 C25 1.358(7) . ?
C25 H25 0.9400 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9400 . ?
C28 C31 1.388(6) . ?
C29 H29 0.9400 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9400 . ?
C30 C31 1.376(6) . ?
C31 C32 1.507(6) . ?
C32 C32 1.507(9) 7_566 ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
Cl1 O5 1.399(4) . ?
Cl1 O6 1.480(5) . ?
Cl1 O7 1.378(4) . ?
Cl1 O8 1.391(4) . ?
Cl2 O1 1.377(4) . ?
Cl2 O2 1.397(5) . ?
Cl2 O3 1.407(4) . ?
Cl2 O4 1.413(4) . ?
O9 H9A 0.8299 . ?
O9 C33 1.42(3) . ?
C33 H33A 0.9699 . ?
C33 H33B 0.9699 . ?
C33 H33C 0.9704 . ?
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 N1 C1 C2 -178.4(4) . . . . ?
Co1 N1 C5 C4 178.5(3) . . . . ?
Co1 N1 C5 C6 -1.9(4) . . . . ?
Co1 N2 C6 C5 3.1(4) . . . . ?
Co1 N2 C6 C7 -177.7(3) . . . . ?
Co1 N2 C13 C14 -22.9(4) . . . . ?
Co1 N3 C14 C13 -32.3(4) . . . . ?
Co1 N3 C15 C16 -179.2(3) . . . . ?
Co1 N3 C15 C22 -1.1(4) . . . . ?
Co1 N4 C22 C15 4.1(4) . . . . ?
Co1 N4 C22 C23 -177.2(3) . . . . ?
Co1 N4 C26 C25 176.5(4) . . . . ?
Co1 N5 C27 C28 158.6(3) . . . . ?
Co1 N5 C29 C30 -159.7(3) . . . . ?
N1 Co1 N2 C6 -3.4(3) . . . . ?
N1 Co1 N2 C13 -171.6(3) . . . . ?
N1 Co1 N3 C14 32.2(7) . . . . ?
N1 Co1 N3 C15 -148.3(5) . . . . ?
N1 C1 C2 C3 -0.8(8) . . . . ?
N1 C5 C6 N2 -0.6(5) . . . . ?
N1 C5 C6 C7 -179.8(4) . . . . ?
N2 Co1 N3 C14 16.3(3) . . . . ?
N2 Co1 N3 C15 -164.2(3) . . . . ?
N2 C6 C7 C8 115.5(5) . . . . ?
N2 C6 C7 C12 -63.6(6) . . . . ?
N2 C13 C14 N3 33.4(4) . . . . ?
N3 Co1 N2 C6 172.8(3) . . . . ?
N3 Co1 N2 C13 4.6(3) . . . . ?
N3 C15 C16 C17 -119.7(4) . . . . ?
N3 C15 C16 C21 59.3(5) . . . . ?
N3 C15 C22 N4 -2.2(5) . . . . ?
N3 C15 C22 C23 179.1(4) . . . . ?
N4 Co1 N2 C6 128.3(4) . . . . ?
N4 Co1 N2 C13 -40.0(6) . . . . ?
N4 Co1 N3 C14 -176.8(3) . . . . ?
N4 Co1 N3 C15 2.7(3) . . . . ?
N4 C22 C23 C24 0.6(6) . . . . ?
N5 Co1 N2 C6 -98.0(3) . . . . ?
N5 Co1 N2 C13 93.7(3) . . . . ?
N5 Co1 N3 C14 -79.3(3) . . . . ?
N5 Co1 N3 C15 100.2(3) . . . . ?
N5 C27 C28 C31 1.4(7) . . . . ?
N5 C29 C30 C31 2.3(7) . . . . ?
C1 N1 C5 C4 -2.5(6) . . . . ?
C1 N1 C5 C6 177.1(4) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C2 C3 C4 C5 2.1(7) . . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
C4 C5 C6 N2 179.0(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 N1 C1 C2 2.9(7) . . . . ?
C5 C6 C7 C8 -65.4(6) . . . . ?
C5 C6 C7 C12 115.6(5) . . . . ?
C6 N2 C13 C14 169.2(4) . . . . ?
C6 C7 C8 C9 -177.3(5) . . . . ?
C6 C7 C12 C11 178.3(5) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C8 C7 C12 C11 -0.7(8) . . . . ?
C8 C9 C10 C11 -2.2(11) . . . . ?
C9 C10 C11 C12 3.3(11) . . . . ?
C10 C11 C12 C7 -1.8(9) . . . . ?
C12 C7 C8 C9 1.7(7) . . . . ?
C13 N2 C6 C5 170.4(3) . . . . ?
C13 N2 C6 C7 -10.4(6) . . . . ?
C14 N3 C15 C16 0.3(6) . . . . ?
C14 N3 C15 C22 178.4(3) . . . . ?
C15 N3 C14 C13 148.3(4) . . . . ?
C15 C16 C17 C18 177.5(4) . . . . ?
C15 C16 C21 C20 -177.7(4) . . . . ?
C15 C22 C23 C24 179.2(4) . . . . ?
C16 C15 C22 N4 175.9(3) . . . . ?
C16 C15 C22 C23 -2.8(6) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C16 C21 C20 1.3(6) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C18 C19 C20 C21 -2.4(7) . . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C21 C16 C17 C18 -1.5(6) . . . . ?
C22 N4 C26 C25 -0.1(6) . . . . ?
C22 C15 C16 C17 62.4(5) . . . . ?
C22 C15 C16 C21 -118.6(4) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C24 C25 C26 N4 -0.6(8) . . . . ?
C26 N4 C22 C15 -178.7(3) . . . . ?
C26 N4 C22 C23 0.1(6) . . . . ?
C27 N5 C29 C30 -0.1(6) . . . . ?
C27 C28 C31 C30 0.8(6) . . . . ?
C27 C28 C31 C32 -179.1(4) . . . . ?
C28 C31 C32 C32 -59.8(8) . . . 7_566 ?
C29 N5 C27 C28 -1.8(6) . . . . ?
C29 C30 C31 C28 -2.5(6) . . . . ?
C29 C30 C31 C32 177.4(4) . . . . ?
C30 C31 C32 C32 120.3(6) . . . 7_566 ?
