#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:00:26 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714537.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_7714537
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 H54 Co2 N10, 4(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C66 H62 Cl4 Co2 N10 O18'
_chemical_formula_weight         1542.91
_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
_audit_creation_date             2023-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.193(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1227(11)
_cell_length_b                   14.6411(11)
_cell_length_c                   16.7951(13)
_cell_measurement_reflns_used    6018
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.50
_cell_volume                     3366.7(5)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17006
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.748
_diffrn_reflns_theta_max         24.748
_diffrn_reflns_theta_min         2.502
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8285.
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             1588
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0808
_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)+(0.0305P)²+19.8931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3998
_reflns_number_total             5732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03529h2.cif
_cod_data_source_block           3-100K
_cod_depositor_comments
'Adding full bibliography for 7714535--7714539.cif.'
_cod_database_code               7714537
_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. Restrained distances
 C32-C31
 1.45 with sigma of 0.02
2. Rigid bond restraints
 C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C32 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
4.b 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), C32(H32)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
4.d Idealised tetrahedral OH refined as rotating group:
 O9(H9A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.73229(6) 0.66028(6) 0.13619(5) 0.0280(2) Uani 1 1 d . . . . .
N1 N 0.6266(4) 0.5709(4) 0.1177(3) 0.0266(12) Uani 1 1 d . . . . .
N2 N 0.6410(4) 0.7312(4) 0.1732(3) 0.0310(13) Uani 1 1 d . . . . .
N3 N 0.8108(4) 0.7633(4) 0.1585(3) 0.0300(13) Uani 1 1 d . . . . .
N4 N 0.8238(4) 0.6308(4) 0.0671(3) 0.0258(12) Uani 1 1 d . . . . .
N5 N 0.8055(4) 0.5948(4) 0.2450(3) 0.0343(13) Uani 1 1 d . . . . .
C1 C 0.6256(5) 0.4812(4) 0.1001(3) 0.0284(15) Uani 1 1 d . . . . .
H1 H 0.684434 0.453868 0.093916 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5441(5) 0.4269(5) 0.0905(4) 0.0301(15) Uani 1 1 d . . . . .
H2 H 0.546931 0.364104 0.077053 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4577(5) 0.4646(5) 0.1008(4) 0.0349(16) Uani 1 1 d . . . . .
H3 H 0.400415 0.428445 0.093857 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4570(5) 0.5569(5) 0.1215(4) 0.0317(16) Uani 1 1 d . . . . .
H4 H 0.399033 0.584602 0.129005 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5413(5) 0.6074(4) 0.1308(3) 0.0267(14) Uani 1 1 d . . . . .
C6 C 0.5524(5) 0.7028(5) 0.1589(3) 0.0299(16) Uani 1 1 d . . . . .
C7 C 0.4682(5) 0.7589(5) 0.1674(4) 0.0329(16) Uani 1 1 d . . . . .
C8 C 0.4513(6) 0.7747(9) 0.2443(5) 0.093(4) Uani 1 1 d . . . . .
H8 H 0.493835 0.750700 0.292479 0.112 Uiso 1 1 calc R U . . .
C9 C 0.3701(7) 0.8269(9) 0.2488(6) 0.108(5) Uani 1 1 d . . . . .
H9 H 0.355078 0.835798 0.300422 0.130 Uiso 1 1 calc R U . . .
C10 C 0.3109(7) 0.8661(7) 0.1787(6) 0.076(3) Uani 1 1 d . . . . .
H10 H 0.258776 0.905496 0.182530 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3285(6) 0.8474(6) 0.1054(6) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.286193 0.870877 0.056869 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4072(6) 0.7946(5) 0.0998(5) 0.0442(19) Uani 1 1 d . . . . .
H12 H 0.418882 0.782978 0.047412 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6701(5) 0.8256(5) 0.1933(4) 0.0419(19) Uani 1 1 d . . . . .
H13A H 0.645211 0.846769 0.240366 0.050 Uiso 1 1 calc R U . . .
H13B H 0.643285 0.865828 0.145733 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7809(5) 0.8282(5) 0.2151(4) 0.0441(19) Uani 1 1 d . . . . .
H14A H 0.804545 0.890550 0.207488 0.053 Uiso 1 1 calc R U . . .
H14B H 0.807715 0.809527 0.272855 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8808(5) 0.7764(4) 0.1227(4) 0.0308(15) Uani 1 1 d . . . . .
C16 C 0.9421(5) 0.8596(5) 0.1324(4) 0.0401(18) Uani 1 1 d . . . . .
C17 C 0.9149(6) 0.9314(5) 0.0786(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.859580 0.926306 0.033372 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9700(8) 1.0119(6) 0.0914(7) 0.079(3) Uani 1 1 d . . . . .
H18 H 0.950917 1.062419 0.055655 0.094 Uiso 1 1 calc R U . . .
C19 C 1.0519(8) 1.0181(8) 0.1558(8) 0.079(4) Uani 1 1 d . . . . .
H19 H 1.090234 1.072106 0.163560 0.095 Uiso 1 1 calc R U . . .
C20 C 1.0768(7) 0.9481(8) 0.2070(6) 0.073(3) Uani 1 1 d . . . . .
H20 H 1.132542 0.953666 0.251838 0.088 Uiso 1 1 calc R U . . .
C21 C 1.0245(6) 0.8676(6) 0.1974(5) 0.054(2) Uani 1 1 d . . . . .
H21 H 1.044502 0.818362 0.234550 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8895(4) 0.7001(4) 0.0676(4) 0.0278(15) Uani 1 1 d . . . . .
C23 C 0.9553(5) 0.6976(5) 0.0196(4) 0.0318(16) Uani 1 1 d . . . . .
H23 H 1.000945 0.745853 0.022204 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9547(5) 0.6244(5) -0.0328(4) 0.0334(16) Uani 1 1 d . . . . .
H24 H 0.999844 0.621197 -0.066336 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8869(5) 0.5565(5) -0.0349(4) 0.0352(17) Uani 1 1 d . . . . .
H25 H 0.883601 0.506224 -0.071212 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8227(4) 0.5617(4) 0.0166(4) 0.0272(14) Uani 1 1 d . . . . .
H26 H 0.776820 0.513903 0.015061 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8993(6) 0.5702(5) 0.2594(5) 0.0443(19) Uani 1 1 d . . . . .
H27 H 0.931158 0.573478 0.215818 0.053 Uiso 1 1 calc R U . . .
C28 C 0.9523(6) 0.5395(5) 0.3369(5) 0.053(2) Uani 1 1 d . . . . .
H28 H 1.019077 0.522788 0.345724 0.063 Uiso 1 1 calc R U . . .
C29 C 0.7632(6) 0.5861(5) 0.3083(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.696250 0.602263 0.299300 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8102(7) 0.5558(5) 0.3842(5) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.775384 0.550008 0.425723 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9045(7) 0.5341(5) 0.4009(5) 0.054(2) Uani 1 1 d D U . . .
C32 C 0.9550(6) 0.5015(6) 0.4872(5) 0.060(2) Uani 1 1 d D U . . .
H32 H 0.915754 0.482808 0.522805 0.072 Uiso 1 1 calc R U . . .
Cl1 Cl 0.69491(13) 0.80148(12) 0.43485(11) 0.0400(5) Uani 1 1 d . . . . .
O1 O 0.7187(5) 0.8408(4) 0.5148(3) 0.0688(18) Uani 1 1 d . . . . .
O2 O 0.7835(4) 0.7739(4) 0.4148(3) 0.0516(14) Uani 1 1 d . . . . .
O3 O 0.6320(4) 0.7243(4) 0.4303(4) 0.0671(17) Uani 1 1 d . . . . .
O4 O 0.6468(3) 0.8714(3) 0.3781(3) 0.0425(12) Uani 1 1 d . . . . .
Cl2 Cl 0.65211(13) 0.77158(12) -0.07094(10) 0.0378(4) Uani 1 1 d . . . . .
O5 O 0.5616(4) 0.7829(4) -0.1305(3) 0.0575(16) Uani 1 1 d . . . . .
O6 O 0.6993(5) 0.8553(4) -0.0521(4) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.6302(4) 0.7303(4) 0.0019(3) 0.0505(14) Uani 1 1 d . . . . .
O8 O 0.7127(4) 0.7093(3) -0.1022(3) 0.0422(13) Uani 1 1 d . . . . .
O9 O 0.7368(6) 0.9060(5) 0.6769(4) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.729223 0.872069 0.635464 0.130 Uiso 1 1 calc R U . . .
C33 C 0.6818(8) 0.8724(7) 0.7290(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.612086 0.879258 0.702691 0.120 Uiso 1 1 calc R U . . .
H33B H 0.697638 0.906691 0.780690 0.120 Uiso 1 1 calc R U . . .
H33C H 0.696879 0.807638 0.740249 0.120 Uiso 1 1 calc R U . . .
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 110.1(2) . . ?
N1 Co1 N5 91.5(2) . . ?
N2 Co1 N1 82.1(2) . . ?
N2 Co1 N4 155.9(2) . . ?
N2 Co1 N5 101.3(2) . . ?
N3 Co1 N1 166.7(2) . . ?
N3 Co1 N2 84.7(2) . . ?
N3 Co1 N4 81.5(2) . . ?
N3 Co1 N5 93.1(2) . . ?
N4 Co1 N5 99.1(2) . . ?
C1 N1 Co1 130.9(4) . . ?
C1 N1 C5 116.7(5) . . ?
C5 N1 Co1 112.2(4) . . ?
C6 N2 Co1 118.4(5) . . ?
C6 N2 C13 123.9(6) . . ?
C13 N2 Co1 115.1(4) . . ?
C14 N3 Co1 113.8(4) . . ?
C15 N3 Co1 121.0(4) . . ?
C15 N3 C14 125.2(6) . . ?
C22 N4 Co1 111.8(4) . . ?
C26 N4 Co1 129.6(4) . . ?
C26 N4 C22 118.2(5) . . ?
C27 N5 Co1 122.3(5) . . ?
C27 N5 C29 116.3(6) . . ?
C29 N5 Co1 120.8(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(6) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C6 112.9(6) . . ?
C4 C5 N1 122.4(6) . . ?
C4 C5 C6 124.6(6) . . ?
N2 C6 C5 113.0(6) . . ?
N2 C6 C7 124.8(6) . . ?
C5 C6 C7 122.2(6) . . ?
C8 C7 C6 120.6(7) . . ?
C12 C7 C6 119.6(5) . . ?
C12 C7 C8 119.8(7) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.3(8) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(8) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(9) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 121.3(7) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
N2 C13 C14 107.2(6) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N3 C14 C13 105.6(6) . . ?
N3 C14 H14A 110.6 . . ?
N3 C14 H14B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
N3 C15 C16 124.4(6) . . ?
N3 C15 C22 111.8(6) . . ?
C22 C15 C16 123.8(5) . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 C21 119.7(8) . . ?
C21 C16 C15 120.6(7) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(9) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(10) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(10) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.3(10) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
N4 C22 C15 113.8(5) . . ?
C23 C22 N4 122.1(6) . . ?
C23 C22 C15 124.2(6) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.1(6) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 122.2(6) . . ?
N4 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N5 C27 H27 118.9 . . ?
N5 C27 C28 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.7 . . ?
C31 C28 C27 118.6(8) . . ?
C31 C28 H28 120.7 . . ?
N5 C29 H29 117.9 . . ?
N5 C29 C30 124.2(8) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(8) . . ?
C31 C30 H30 119.7 . . ?
C28 C31 C32 123.0(8) . . ?
C30 C31 C28 118.0(7) . . ?
C30 C31 C32 119.0(8) . . ?
C31 C32 H32 118.6 . . ?
C32 C32 C31 122.8(11) 3_766 . ?
C32 C32 H32 118.6 3_766 . ?
O1 Cl1 O2 108.6(4) . . ?
O1 Cl1 O3 111.7(4) . . ?
O1 Cl1 O4 107.4(3) . . ?
O2 Cl1 O4 109.9(3) . . ?
O3 Cl1 O2 109.4(3) . . ?
O3 Cl1 O4 109.8(3) . . ?
O5 Cl2 O7 107.3(3) . . ?
O5 Cl2 O8 109.2(3) . . ?
O6 Cl2 O5 110.7(4) . . ?
O6 Cl2 O7 111.2(4) . . ?
O6 Cl2 O8 110.3(3) . . ?
O8 Cl2 O7 108.1(3) . . ?
C33 O9 H9A 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.952(5) . ?
Co1 N2 1.876(5) . ?
Co1 N3 1.855(6) . ?
Co1 N4 1.985(5) . ?
Co1 N5 2.098(5) . ?
N1 C1 1.345(8) . ?
N1 C5 1.384(8) . ?
N2 C6 1.284(8) . ?
N2 C13 1.458(9) . ?
N3 C14 1.477(8) . ?
N3 C15 1.291(7) . ?
N4 C22 1.374(8) . ?
N4 C26 1.317(8) . ?
N5 C27 1.337(9) . ?
N5 C29 1.346(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(9) . ?
C5 C6 1.470(9) . ?
C6 C7 1.482(9) . ?
C7 C8 1.388(9) . ?
C7 C12 1.351(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.342(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(10) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.480(9) . ?
C15 C22 1.475(9) . ?
C16 C17 1.377(10) . ?
C16 C21 1.392(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.328(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.406(10) . ?
C28 H28 0.9500 . ?
C28 C31 1.405(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.331(11) . ?
C31 C32 1.527(10) . ?
C32 C32 1.238(16) 3_766 ?
C32 H32 0.9500 . ?
Cl1 O1 1.423(6) . ?
Cl1 O2 1.431(5) . ?
Cl1 O3 1.428(5) . ?
Cl1 O4 1.449(5) . ?
Cl2 O5 1.426(5) . ?
Cl2 O6 1.394(6) . ?
Cl2 O7 1.463(4) . ?
Cl2 O8 1.436(4) . ?
O9 H9A 0.8400 . ?
O9 C33 1.395(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 178.5(4) . . . . ?
Co1 N1 C5 C4 -180.0(5) . . . . ?
Co1 N1 C5 C6 -2.6(6) . . . . ?
Co1 N2 C6 C5 12.7(7) . . . . ?
Co1 N2 C6 C7 -166.1(4) . . . . ?
Co1 N2 C13 C14 -25.2(7) . . . . ?
Co1 N3 C14 C13 -36.7(7) . . . . ?
Co1 N3 C15 C16 175.4(5) . . . . ?
Co1 N3 C15 C22 -1.8(7) . . . . ?
Co1 N4 C22 C15 3.7(6) . . . . ?
Co1 N4 C22 C23 -175.2(5) . . . . ?
Co1 N4 C26 C25 172.5(4) . . . . ?
Co1 N5 C27 C28 169.9(5) . . . . ?
Co1 N5 C29 C30 -170.9(6) . . . . ?
N1 Co1 N2 C6 -11.4(5) . . . . ?
N1 Co1 N2 C13 -173.7(5) . . . . ?
N1 Co1 N3 C14 28.2(12) . . . . ?
N1 Co1 N3 C15 -148.2(8) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
N1 C5 C6 N2 -6.1(7) . . . . ?
N1 C5 C6 C7 172.7(5) . . . . ?
N2 Co1 N3 C14 19.3(5) . . . . ?
N2 Co1 N3 C15 -157.1(5) . . . . ?
N2 C6 C7 C8 -78.9(10) . . . . ?
N2 C6 C7 C12 101.4(8) . . . . ?
N2 C13 C14 N3 37.5(7) . . . . ?
N3 Co1 N2 C6 166.5(5) . . . . ?
N3 Co1 N2 C13 4.2(5) . . . . ?
N3 C15 C16 C17 -91.3(9) . . . . ?
N3 C15 C16 C21 85.9(9) . . . . ?
N3 C15 C22 N4 -1.5(8) . . . . ?
N3 C15 C22 C23 177.4(6) . . . . ?
N4 Co1 N2 C6 111.2(6) . . . . ?
N4 Co1 N2 C13 -51.0(8) . . . . ?
N4 Co1 N3 C14 179.5(5) . . . . ?
N4 Co1 N3 C15 3.1(5) . . . . ?
N4 C22 C23 C24 1.6(10) . . . . ?
N5 Co1 N2 C6 -101.4(5) . . . . ?
N5 Co1 N2 C13 96.3(5) . . . . ?
N5 Co1 N3 C14 -81.8(5) . . . . ?
N5 Co1 N3 C15 101.8(5) . . . . ?
N5 C27 C28 C31 0.5(11) . . . . ?
N5 C29 C30 C31 1.5(13) . . . . ?
C1 N1 C5 C4 -4.0(8) . . . . ?
C1 N1 C5 C6 173.3(5) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 N1 2.3(9) . . . . ?
C3 C4 C5 C6 -174.8(6) . . . . ?
C4 C5 C6 N2 171.2(6) . . . . ?
C4 C5 C6 C7 -10.0(9) . . . . ?
C5 N1 C1 C2 3.5(8) . . . . ?
C5 C6 C7 C8 102.5(9) . . . . ?
C5 C6 C7 C12 -77.3(8) . . . . ?
C6 N2 C13 C14 173.7(5) . . . . ?
C6 C7 C8 C9 -179.1(10) . . . . ?
C6 C7 C12 C11 -179.7(7) . . . . ?
C7 C8 C9 C10 -3.5(19) . . . . ?
C8 C7 C12 C11 0.6(13) . . . . ?
C8 C9 C10 C11 5.0(18) . . . . ?
C9 C10 C11 C12 -3.7(16) . . . . ?
C10 C11 C12 C7 1.0(14) . . . . ?
C12 C7 C8 C9 0.7(16) . . . . ?
C13 N2 C6 C5 173.3(5) . . . . ?
C13 N2 C6 C7 -5.5(9) . . . . ?
C14 N3 C15 C16 -0.6(11) . . . . ?
C14 N3 C15 C22 -177.8(6) . . . . ?
C15 N3 C14 C13 139.6(6) . . . . ?
C15 C16 C17 C18 176.0(7) . . . . ?
C15 C16 C21 C20 -176.5(6) . . . . ?
C15 C22 C23 C24 -177.2(6) . . . . ?
C16 C15 C22 N4 -178.7(6) . . . . ?
C16 C15 C22 C23 0.3(10) . . . . ?
C16 C17 C18 C19 1.8(13) . . . . ?
C17 C16 C21 C20 0.8(10) . . . . ?
C17 C18 C19 C20 -1.8(14) . . . . ?
C18 C19 C20 C21 1.3(14) . . . . ?
C19 C20 C21 C16 -0.8(12) . . . . ?
C21 C16 C17 C18 -1.3(11) . . . . ?
C22 N4 C26 C25 1.1(9) . . . . ?
C22 C15 C16 C17 85.5(8) . . . . ?
C22 C15 C16 C21 -97.3(8) . . . . ?
C22 C23 C24 C25 0.4(10) . . . . ?
C23 C24 C25 C26 -1.6(10) . . . . ?
C24 C25 C26 N4 0.9(10) . . . . ?
C26 N4 C22 C15 176.6(5) . . . . ?
C26 N4 C22 C23 -2.3(9) . . . . ?
C27 N5 C29 C30 1.0(11) . . . . ?
C27 C28 C31 C30 2.0(11) . . . . ?
C27 C28 C31 C32 179.8(7) . . . . ?
C28 C31 C32 C32 17.8(15) . . . 3_766 ?
C29 N5 C27 C28 -1.9(10) . . . . ?
C29 C30 C31 C28 -2.9(12) . . . . ?
C29 C30 C31 C32 179.2(7) . . . . ?
C30 C31 C32 C32 -164.4(11) . . . 3_766 ?
