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#$Date: 2024-02-04 14:00:26 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714538.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_7714538
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         'C38 H34 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C38 H34 Cl2 Co N6 O8'
_chemical_formula_weight         832.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-13
_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                 105.434(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7150(15)
_cell_length_b                   13.7858(13)
_cell_length_c                   16.3340(15)
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.81
_cell_volume                     3845.2(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0610
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20784
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.752
_diffrn_reflns_theta_max         24.752
_diffrn_reflns_theta_min         2.806
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.6825.
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    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0642
_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)+(0.0983P)²+4.4976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5338
_reflns_number_total             6515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03529h2.cif
_cod_data_source_block           300k
_cod_depositor_comments
'Adding full bibliography for 7714535--7714539.cif.'
_cod_database_code               7714538
_shelx_shelxl_version_number     2014/7
_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
 Cl2-O8
 1.3 with sigma of 0.01
2. Rigid bond restraints
 C11A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10A \\sim C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C10B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C16B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=
 Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(O5B)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=
 Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(O5A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C32(H32A,H32B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
 C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C17A(H17A), C18A(H18A),
  C19A(H19A), C20A(H20A), C21A(H21A), C10B(H10B), C11B(H11B), C12B(H12B),
 C8B(H8B), C9B(H9B), C21B(H21B), C20B(H20B), C19B(H19B), C18B(H18B), C17B(H17B),
  C29(H29)
5.c Fitted hexagon refined as free rotating group:
 C12A(C11A,C10A,C9A,C8A,C7A), C16A(C17A,C18A,C19A,C20A,C21A), C10B(C11B,C12B,
 C7B,C8B,C9B), C16B(C21B,C20B,C19B,C18B,C17B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.70657(3) 0.07725(3) 0.66503(3) 0.03224(18) Uani 1 1 d . . . . .
N1 N 0.64470(17) 0.0994(2) 0.7508(2) 0.0399(7) Uani 1 1 d . . . . .
N2 N 0.78810(17) 0.0598(2) 0.76525(19) 0.0372(7) Uani 1 1 d . . . . .
N3 N 0.78628(17) 0.0557(2) 0.60920(19) 0.0381(7) Uani 1 1 d . . . . .
N4 N 0.64108(18) 0.0864(2) 0.5436(2) 0.0411(7) Uani 1 1 d . . . . .
N5 N 0.72041(17) 0.2384(2) 0.6643(2) 0.0420(7) Uani 1 1 d . . . . .
N6 N 0.6846(2) 0.9148(2) 0.6672(2) 0.0429(7) Uani 1 1 d . . . . .
C1 C 0.5691(2) 0.1196(3) 0.7412(3) 0.0566(11) Uani 1 1 d . . . . .
H1 H 0.5361 0.1222 0.6865 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5379(3) 0.1366(4) 0.8077(4) 0.0762(15) Uani 1 1 d . . . . .
H2 H 0.4851 0.1520 0.7976 0.091 Uiso 1 1 calc R U . . .
C3 C 0.5840(3) 0.1309(5) 0.8887(4) 0.0802(16) Uani 1 1 d . . . . .
H3 H 0.5632 0.1413 0.9346 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6626(3) 0.1094(4) 0.9011(3) 0.0694(13) Uani 1 1 d . . . . .
H4 H 0.6958 0.1055 0.9558 0.083 Uiso 1 1 calc R U . . .
C5 C 0.6911(2) 0.0939(3) 0.8316(2) 0.0436(9) Uani 1 1 d . . . . .
C6 C 0.7732(2) 0.0685(3) 0.8373(2) 0.0444(9) Uani 1 1 d . . . . .
C13 C 0.8634(2) 0.0263(4) 0.7538(3) 0.0545(11) Uani 1 1 d . . . . .
H13A H 0.8714 -0.0411 0.7710 0.065 Uiso 1 1 calc R U . . .
H13B H 0.9055 0.0641 0.7898 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8654(2) 0.0361(4) 0.6641(3) 0.0589(11) Uani 1 1 d . . . . .
H14A H 0.9002 0.0887 0.6591 0.071 Uiso 1 1 calc R U . . .
H14B H 0.8855 -0.0233 0.6458 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7686(2) 0.0544(3) 0.5281(2) 0.0464(9) Uani 1 1 d . . . . .
C22 C 0.6849(2) 0.0750(3) 0.4879(2) 0.0482(10) Uani 1 1 d . . . . .
C23 C 0.6537(3) 0.0816(4) 0.4007(3) 0.0705(14) Uani 1 1 d . . . . .
H23 H 0.6851 0.0732 0.3637 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5743(4) 0.1012(5) 0.3701(3) 0.0846(18) Uani 1 1 d . . . . .
H24 H 0.5516 0.1066 0.3120 0.102 Uiso 1 1 calc R U . . .
C25 C 0.5302(3) 0.1124(4) 0.4252(4) 0.0746(15) Uani 1 1 d . . . . .
H25 H 0.4769 0.1253 0.4055 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5648(2) 0.1047(3) 0.5108(3) 0.0548(10) Uani 1 1 d . . . . .
H26 H 0.5335 0.1126 0.5479 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7889(2) 0.2841(3) 0.6880(3) 0.0578(11) Uani 1 1 d . . . . .
H27 H 0.8339 0.2467 0.7068 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7973(3) 0.3823(3) 0.6866(3) 0.0646(13) Uani 1 1 d . . . . .
H28 H 0.8468 0.4099 0.7045 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6610(3) 0.3945(3) 0.6349(3) 0.0641(13) Uani 1 1 d . . . . .
H30 H 0.6152 0.4304 0.6163 0.077 Uiso 1 1 calc R U . B .
C31 C 0.7323(3) 0.4411(3) 0.6586(3) 0.0504(10) Uani 1 1 d . . . . .
C32 C 0.7391(3) 0.5493(3) 0.6523(4) 0.0665(13) Uani 1 1 d . . . . .
H32A H 0.7918 0.5687 0.6827 0.080 Uiso 1 1 calc R U . . .
H32B H 0.7314 0.5668 0.5931 0.080 Uiso 1 1 calc R U . . .
C33 C 0.6823(4) 0.6042(3) 0.6868(4) 0.0836(18) Uani 1 1 d . . . . .
H33A H 0.6906 0.5867 0.7461 0.100 Uiso 1 1 calc R U . . .
H33B H 0.6299 0.5836 0.6569 0.100 Uiso 1 1 calc R U . . .
C34 C 0.6863(3) 0.7122(3) 0.6810(3) 0.0542(10) Uani 1 1 d . . . . .
C35 C 0.6970(3) 0.7582(3) 0.6102(3) 0.0638(12) Uani 1 1 d . . . . .
H35 H 0.7056 0.7221 0.5654 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6950(3) 0.8577(3) 0.6060(3) 0.0557(11) Uani 1 1 d . . . . .
H36 H 0.7014 0.8869 0.5569 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6748(3) 0.7707(3) 0.7440(3) 0.0634(12) Uani 1 1 d . . . . .
H37 H 0.6673 0.7433 0.7933 0.076 Uiso 1 1 calc R U . . .
C38 C 0.6744(3) 0.8703(3) 0.7350(3) 0.0537(10) Uani 1 1 d . . . . .
H38 H 0.6664 0.9082 0.7791 0.064 Uiso 1 1 calc R U . . .
C12A C 0.8780(9) 0.1131(9) 0.9636(8) 0.107(6) Uani 0.609(10) 1 d G . P A 1
H12A H 0.8775 0.1752 0.9412 0.128 Uiso 0.609(10) 1 calc R U P A 1
C11A C 0.9302(7) 0.0904(10) 1.0411(7) 0.125(6) Uani 0.609(10) 1 d G U P A 1
H11A H 0.9646 0.1373 1.0706 0.150 Uiso 0.609(10) 1 calc R U P A 1
C10A C 0.9309(5) -0.0024(11) 1.0747(5) 0.113(5) Uani 0.609(10) 1 d G U P A 1
H10A H 0.9658 -0.0175 1.1265 0.135 Uiso 0.609(10) 1 calc R U P A 1
C9A C 0.8794(5) -0.0725(9) 1.0307(6) 0.110(5) Uani 0.609(10) 1 d G . P A 1
H9A H 0.8799 -0.1345 1.0531 0.131 Uiso 0.609(10) 1 calc R U P A 1
C8A C 0.8273(7) -0.0498(9) 0.9532(7) 0.091(5) Uani 0.609(10) 1 d G . P A 1
H8A H 0.7928 -0.0967 0.9238 0.109 Uiso 0.609(10) 1 calc R U P A 1
C7A C 0.8265(9) 0.0430(10) 0.9196(7) 0.060(3) Uani 0.609(10) 1 d G . P A 1
C16A C 0.8204(6) 0.0219(6) 0.4756(6) 0.049(3) Uani 0.609(10) 1 d G . P A 1
C17A C 0.8146(6) -0.0694(7) 0.4382(7) 0.093(4) Uani 0.609(10) 1 d G . P A 1
H17A H 0.7774 -0.1134 0.4463 0.111 Uiso 0.609(10) 1 calc R U P A 1
C18A C 0.8644(6) -0.0950(8) 0.3888(7) 0.111(5) Uani 0.609(10) 1 d G . P A 1
H18A H 0.8605 -0.1561 0.3639 0.133 Uiso 0.609(10) 1 calc R U P A 1
C19A C 0.9200(5) -0.0293(9) 0.3768(6) 0.089(4) Uani 0.609(10) 1 d G . P A 1
H19A H 0.9534 -0.0464 0.3437 0.107 Uiso 0.609(10) 1 calc R U P A 1
C20A C 0.9259(5) 0.0619(8) 0.4141(6) 0.101(4) Uani 0.609(10) 1 d G . P A 1
H20A H 0.9631 0.1059 0.4061 0.121 Uiso 0.609(10) 1 calc R U P A 1
C21A C 0.8761(6) 0.0875(6) 0.4635(6) 0.083(3) Uani 0.609(10) 1 d G . P A 1
H21A H 0.8799 0.1486 0.4885 0.100 Uiso 0.609(10) 1 calc R U P A 1
C10B C 0.9519(9) 0.0614(15) 1.0716(8) 0.101(7) Uani 0.391(10) 1 d G U P A 2
H10B H 0.9903 0.0594 1.1230 0.121 Uiso 0.391(10) 1 calc R U P A 2
C11B C 0.9493(10) 0.1386(12) 1.0163(10) 0.135(11) Uani 0.391(10) 1 d G . P A 2
H11B H 0.9860 0.1883 1.0306 0.162 Uiso 0.391(10) 1 calc R U P A 2
C12B C 0.8918(12) 0.1417(13) 0.9394(10) 0.103(9) Uani 0.391(10) 1 d G . P A 2
H12B H 0.8901 0.1933 0.9024 0.124 Uiso 0.391(10) 1 calc R U P A 2
C7B C 0.8370(12) 0.0675(17) 0.9180(10) 0.075(8) Uani 0.391(10) 1 d G . P A 2
C8B C 0.8396(11) -0.0098(15) 0.9734(11) 0.106(9) Uani 0.391(10) 1 d G . P A 2
H8B H 0.8029 -0.0594 0.9590 0.127 Uiso 0.391(10) 1 calc R U P A 2
C9B C 0.8970(10) -0.0128(14) 1.0502(10) 0.098(7) Uani 0.391(10) 1 d G U P A 2
H9B H 0.8988 -0.0645 1.0873 0.117 Uiso 0.391(10) 1 calc R U P A 2
C16B C 0.8289(11) 0.0509(15) 0.4818(12) 0.063(5) Uani 0.391(10) 1 d G U P A 2
C21B C 0.8856(14) 0.1206(13) 0.4816(14) 0.128(9) Uani 0.391(10) 1 d G U P A 2
H21B H 0.8880 0.1769 0.5136 0.154 Uiso 0.391(10) 1 calc R U P A 2
C20B C 0.9387(12) 0.1062(14) 0.4335(15) 0.157(13) Uani 0.391(10) 1 d G U P A 2
H20B H 0.9766 0.1529 0.4334 0.188 Uiso 0.391(10) 1 calc R U P A 2
C19B C 0.9351(11) 0.0222(15) 0.3857(12) 0.093(7) Uani 0.391(10) 1 d G U P A 2
H19B H 0.9706 0.0125 0.3536 0.112 Uiso 0.391(10) 1 calc R U P A 2
C18B C 0.8784(12) -0.0475(14) 0.3859(13) 0.124(9) Uani 0.391(10) 1 d G U P A 2
H18B H 0.8761 -0.1038 0.3539 0.149 Uiso 0.391(10) 1 calc R U P A 2
C17B C 0.8254(10) -0.0331(14) 0.4339(14) 0.101(7) Uani 0.391(10) 1 d G U P A 2
H17B H 0.7874 -0.0798 0.4341 0.121 Uiso 0.391(10) 1 calc R U P A 2
C29 C 0.6575(2) 0.2956(3) 0.6386(3) 0.0606(12) Uani 1 1 d . . . B -1
H29 H 0.6084 0.2663 0.6224 0.073 Uiso 1 1 calc R U . B -1
Cl1 Cl 0.43343(7) 0.17330(14) 0.08848(8) 0.0828(5) Uani 1 1 d . . . . .
O1 O 0.4797(3) 0.1420(5) 0.1684(3) 0.139(2) Uani 1 1 d . . . . .
O2 O 0.4262(4) 0.2781(5) 0.0932(4) 0.141(2) Uani 1 1 d . . . . .
O4 O 0.3576(2) 0.1344(3) 0.0718(2) 0.0891(12) Uani 1 1 d . . . . .
O3 O 0.4676(3) 0.1551(6) 0.0226(3) 0.159(3) Uani 1 1 d . . . . .
Cl2 Cl 0.96065(11) -0.23998(13) 0.72966(13) 0.0988(5) Uani 1 1 d D . . . .
O6 O 0.8995(6) -0.2362(10) 0.7542(11) 0.341(10) Uani 1 1 d . . . . .
O7 O 0.9965(5) -0.1496(6) 0.7440(5) 0.188(3) Uani 1 1 d . . . . .
O8 O 0.9989(9) -0.3029(11) 0.7027(9) 0.464(15) Uani 1 1 d D . . . .
O5A O 0.9091(6) -0.2106(9) 0.6456(7) 0.166(5) Uani 0.609(10) 1 d . . P A 1
O5B O 1.0097(8) -0.2785(9) 0.8164(9) 0.119(6) Uani 0.391(10) 1 d . . P A 2
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 N5 86.21(12) . . ?
N1 Co1 N6 90.63(12) . 1_545 ?
N2 Co1 N1 81.32(13) . . ?
N2 Co1 N3 84.34(13) . . ?
N2 Co1 N4 165.30(13) . . ?
N2 Co1 N5 94.10(12) . . ?
N2 Co1 N6 87.45(12) . 1_545 ?
N3 Co1 N1 165.57(13) . . ?
N3 Co1 N4 81.03(13) . . ?
N3 Co1 N5 93.25(12) . . ?
N3 Co1 N6 90.33(13) . 1_545 ?
N4 Co1 N1 113.35(13) . . ?
N4 Co1 N5 88.15(11) . . ?
N4 Co1 N6 91.21(12) . 1_545 ?
N5 Co1 N6 176.22(12) . 1_545 ?
C1 N1 Co1 131.6(3) . . ?
C1 N1 C5 116.9(3) . . ?
C5 N1 Co1 111.5(2) . . ?
C6 N2 Co1 119.2(3) . . ?
C6 N2 C13 124.3(3) . . ?
C13 N2 Co1 116.1(2) . . ?
C14 N3 Co1 116.4(2) . . ?
C15 N3 Co1 119.5(3) . . ?
C15 N3 C14 124.0(3) . . ?
C22 N4 Co1 111.8(2) . . ?
C26 N4 Co1 131.3(3) . . ?
C26 N4 C22 116.9(4) . . ?
C27 N5 Co1 124.2(2) . . ?
C27 N5 C29 115.6(3) . . ?
C29 N5 Co1 120.2(3) . . ?
C36 N6 Co1 120.9(3) . 1_565 ?
C38 N6 Co1 122.2(3) . 1_565 ?
C38 N6 C36 115.8(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C5 114.0(3) . . ?
N2 C6 C7A 125.6(8) . . ?
N2 C6 C7B 121.3(11) . . ?
C5 C6 C7B 124.1(11) . . ?
C7A C6 C5 119.9(8) . . ?
N2 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
N2 C13 C14 111.0(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N3 C14 C13 110.4(3) . . ?
N3 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C22 113.4(3) . . ?
N3 C15 C16A 125.8(6) . . ?
N3 C15 C16B 121.7(9) . . ?
C22 C15 C16A 120.1(5) . . ?
C16B C15 C22 124.0(9) . . ?
N4 C22 C15 114.2(3) . . ?
N4 C22 C23 122.7(4) . . ?
C23 C22 C15 123.1(4) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.1(5) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
N4 C26 C25 123.4(5) . . ?
N4 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N5 C27 H27 118.0 . . ?
N5 C27 C28 124.1(4) . . ?
C28 C27 H27 118.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C31 120.2(4) . . ?
C31 C28 H28 119.9 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C28 C31 C32 122.0(4) . . ?
C30 C31 C28 116.1(4) . . ?
C30 C31 C32 121.9(4) . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.8(4) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C32 C33 C34 115.8(4) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C35 C34 C33 122.2(4) . . ?
C37 C34 C33 121.4(4) . . ?
C37 C34 C35 116.3(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
N6 C36 C35 124.3(4) . . ?
N6 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C34 C37 H37 119.9 . . ?
C34 C37 C38 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
N6 C38 C37 123.6(4) . . ?
N6 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C12A C7A C6 118.7(7) . . ?
C8A C7A C6 121.3(7) . . ?
C8A C7A C12A 120.0 . . ?
C17A C16A C15 122.9(5) . . ?
C17A C16A C21A 120.0 . . ?
C21A C16A C15 117.1(5) . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B C11B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C12B C7B C6 122.0(12) . . ?
C12B C7B C8B 120.0 . . ?
C8B C7B C6 118.0(12) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C21B C16B C15 127.2(13) . . ?
C21B C16B C17B 120.0 . . ?
C17B C16B C15 112.8(13) . . ?
C16B C21B H21B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
N5 C29 C30 123.8(4) . . ?
N5 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
O1 Cl1 O2 107.0(4) . . ?
O4 Cl1 O1 110.7(3) . . ?
O4 Cl1 O2 107.2(3) . . ?
O3 Cl1 O1 113.3(3) . . ?
O3 Cl1 O2 106.4(4) . . ?
O3 Cl1 O4 111.8(3) . . ?
O6 Cl2 O7 107.7(8) . . ?
O6 Cl2 O5A 85.0(8) . . ?
O6 Cl2 O5B 92.5(9) . . ?
O7 Cl2 O5A 93.0(6) . . ?
O7 Cl2 O5B 91.9(6) . . ?
O8 Cl2 O6 137.5(13) . . ?
O8 Cl2 O7 114.5(11) . . ?
O8 Cl2 O5A 96.9(8) . . ?
O8 Cl2 O5B 81.9(8) . . ?
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 2.018(3) . ?
Co1 N2 1.888(3) . ?
Co1 N3 1.897(3) . ?
Co1 N4 2.018(3) . ?
Co1 N5 2.235(3) . ?
Co1 N6 2.275(3) 1_545 ?
N1 C1 1.335(5) . ?
N1 C5 1.358(5) . ?
N2 C6 1.278(5) . ?
N2 C13 1.469(5) . ?
N3 C14 1.473(5) . ?
N3 C15 1.278(5) . ?
N4 C22 1.354(5) . ?
N4 C26 1.339(5) . ?
N5 C27 1.330(5) . ?
N5 C29 1.339(5) . ?
N6 Co1 2.275(3) 1_565 ?
N6 C36 1.324(5) . ?
N6 C38 1.318(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
C5 C6 1.476(6) . ?
C6 C7A 1.466(7) . ?
C6 C7B 1.491(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.482(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C22 1.481(6) . ?
C15 C16A 1.483(7) . ?
C15 C16B 1.465(15) . ?
C22 C23 1.387(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.348(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.364(6) . ?
C28 H28 0.9300 . ?
C28 C31 1.382(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(6) . ?
C30 C29 1.368(6) . ?
C31 C32 1.503(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.485(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.495(6) . ?
C34 C35 1.376(7) . ?
C34 C37 1.366(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(6) . ?
C38 H38 0.9300 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.3900 . ?
C12A C7A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.3900 . ?
C10B C9B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9300 . ?
C16B C21B 1.3900 . ?
C16B C17B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
C29 H29 0.9300 . ?
Cl1 O1 1.411(4) . ?
Cl1 O2 1.454(6) . ?
Cl1 O4 1.404(4) . ?
Cl1 O3 1.390(5) . ?
Cl2 O6 1.252(11) . ?
Cl2 O7 1.390(8) . ?
Cl2 O8 1.250(7) . ?
Cl2 O5A 1.489(9) . ?
Cl2 O5B 1.545(12) . ?
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 -177.0(4) . . . . ?
Co1 N1 C5 C4 178.0(4) . . . . ?
Co1 N1 C5 C6 -2.9(4) . . . . ?
Co1 N2 C6 C5 -1.1(4) . . . . ?
Co1 N2 C6 C7A 170.1(6) . . . . ?
Co1 N2 C6 C7B -172.5(10) . . . . ?
Co1 N2 C13 C14 14.0(5) . . . . ?
Co1 N3 C14 C13 6.6(5) . . . . ?
Co1 N3 C15 C22 2.4(5) . . . . ?
Co1 N3 C15 C16A -168.6(5) . . . . ?
Co1 N3 C15 C16B 171.8(10) . . . . ?
Co1 N4 C22 C15 2.6(4) . . . . ?
Co1 N4 C22 C23 -177.7(4) . . . . ?
Co1 N4 C26 C25 177.0(4) . . . . ?
Co1 N5 C27 C28 179.2(4) . . . . ?
Co1 N5 C29 C30 -178.8(4) . . . . ?
Co1 N6 C36 C35 167.6(4) 1_565 . . . ?
Co1 N6 C38 C37 -168.0(4) 1_565 . . . ?
N1 Co1 N2 C6 -0.4(3) . . . . ?
N1 Co1 N2 C13 173.2(3) . . . . ?
N1 Co1 N3 C14 7.2(7) . . . . ?
N1 Co1 N3 C15 -175.9(4) . . . . ?
N1 C1 C2 C3 -1.7(8) . . . . ?
N1 C5 C6 N2 2.8(5) . . . . ?
N1 C5 C6 C7A -169.0(6) . . . . ?
N1 C5 C6 C7B 173.8(11) . . . . ?
N2 Co1 N3 C14 0.8(3) . . . . ?
N2 Co1 N3 C15 177.7(3) . . . . ?
N2 C6 C7A C12A 89.5(10) . . . . ?
N2 C6 C7A C8A -89.3(11) . . . . ?
N2 C6 C7B C12B 67.6(16) . . . . ?
N2 C6 C7B C8B -113.7(11) . . . . ?
N2 C13 C14 N3 -12.6(6) . . . . ?
N3 Co1 N2 C6 178.0(3) . . . . ?
N3 Co1 N2 C13 -8.5(3) . . . . ?
N3 C15 C22 N4 -3.3(5) . . . . ?
N3 C15 C22 C23 177.0(4) . . . . ?
N3 C15 C16A C17A 100.0(8) . . . . ?
N3 C15 C16A C21A -80.8(8) . . . . ?
N3 C15 C16B C21B -63.5(15) . . . . ?
N3 C15 C16B C17B 116.7(11) . . . . ?
N4 Co1 N2 C6 -176.5(4) . . . . ?
N4 Co1 N2 C13 -2.9(6) . . . . ?
N4 Co1 N3 C14 -177.8(3) . . . . ?
N4 Co1 N3 C15 -0.8(3) . . . . ?
N4 C22 C23 C24 0.3(7) . . . . ?
N5 Co1 N2 C6 85.1(3) . . . . ?
N5 Co1 N2 C13 -101.3(3) . . . . ?
N5 Co1 N3 C14 94.6(3) . . . . ?
N5 Co1 N3 C15 -88.5(3) . . . . ?
N5 C27 C28 C31 -0.5(8) . . . . ?
N6 Co1 N2 C6 -91.4(3) 1_545 . . . ?
N6 Co1 N2 C13 82.1(3) 1_545 . . . ?
N6 Co1 N3 C14 -86.6(3) 1_545 . . . ?
N6 Co1 N3 C15 90.3(3) 1_545 . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
C1 N1 C5 C6 178.3(4) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C3 C4 C5 N1 0.3(8) . . . . ?
C3 C4 C5 C6 -178.6(5) . . . . ?
C4 C5 C6 N2 -178.2(4) . . . . ?
C4 C5 C6 C7A 10.0(8) . . . . ?
C4 C5 C6 C7B -7.2(12) . . . . ?
C5 N1 C1 C2 1.5(7) . . . . ?
C5 C6 C7A C12A -99.7(8) . . . . ?
C5 C6 C7A C8A 81.5(10) . . . . ?
C5 C6 C7B C12B -102.8(13) . . . . ?
C5 C6 C7B C8B 75.8(14) . . . . ?
C6 N2 C13 C14 -172.8(4) . . . . ?
C6 C7B C8B C9B -179(2) . . . . ?
C13 N2 C6 C5 -174.1(4) . . . . ?
C13 N2 C6 C7A -2.9(9) . . . . ?
C13 N2 C6 C7B 14.5(12) . . . . ?
C14 N3 C15 C22 179.1(4) . . . . ?
C14 N3 C15 C16A 8.1(7) . . . . ?
C14 N3 C15 C16B -11.6(11) . . . . ?
C15 N3 C14 C13 -170.2(4) . . . . ?
C15 C22 C23 C24 180.0(5) . . . . ?
C15 C16A C17A C18A 179.2(9) . . . . ?
C15 C16A C21A C20A -179.3(9) . . . . ?
C15 C16B C21B C20B -179.8(17) . . . . ?
C15 C16B C17B C18B 179.8(15) . . . . ?
C22 N4 C26 C25 -0.2(6) . . . . ?
C22 C15 C16A C17A -70.5(8) . . . . ?
C22 C15 C16A C21A 108.7(7) . . . . ?
C22 C15 C16B C21B 104.7(14) . . . . ?
C22 C15 C16B C17B -75.1(14) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C24 C25 C26 N4 0.0(8) . . . . ?
C26 N4 C22 C15 -179.7(4) . . . . ?
C26 N4 C22 C23 0.0(6) . . . . ?
C27 N5 C29 C30 1.0(7) . . . . ?
C27 C28 C31 C30 1.3(8) . . . . ?
C27 C28 C31 C32 -177.2(5) . . . . ?
C28 C31 C32 C33 -134.9(6) . . . . ?
C30 C31 C32 C33 46.7(7) . . . . ?
C31 C30 C29 N5 -0.3(8) . . . . ?
C31 C32 C33 C34 -179.3(5) . . . . ?
C32 C33 C34 C35 41.0(8) . . . . ?
C32 C33 C34 C37 -142.9(6) . . . . ?
C33 C34 C35 C36 175.7(5) . . . . ?
C33 C34 C37 C38 -176.3(5) . . . . ?
C34 C35 C36 N6 1.2(8) . . . . ?
C34 C37 C38 N6 0.0(8) . . . . ?
C35 C34 C37 C38 0.0(7) . . . . ?
C36 N6 C38 C37 0.5(7) . . . . ?
C37 C34 C35 C36 -0.6(7) . . . . ?
C38 N6 C36 C35 -1.2(7) . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C11A C12A C7A C6 -178.8(14) . . . . ?
C11A C12A C7A C8A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C9A C8A C7A 0.0 . . . . ?
C9A C8A C7A C6 178.8(15) . . . . ?
C9A C8A C7A C12A 0.0 . . . . ?
C7A C12A C11A C10A 0.0 . . . . ?
C16A C15 C22 N4 168.3(5) . . . . ?
C16A C15 C22 C23 -11.4(7) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C10B C11B C12B C7B 0.0 . . . . ?
C11B C10B C9B C8B 0.0 . . . . ?
C11B C12B C7B C6 179(2) . . . . ?
C11B C12B C7B C8B 0.0 . . . . ?
C12B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C16B C15 C22 N4 -172.3(10) . . . . ?
C16B C15 C22 C23 7.9(12) . . . . ?
C16B C21B C20B C19B 0.0 . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C29 N5 C27 C28 -0.6(7) . . . . ?
C29 C30 C31 C28 -0.9(8) . . . . ?
C29 C30 C31 C32 177.5(5) . . . . ?
