#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:43:35 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715186.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_7715186
loop_
_publ_author_name
'Rabelo, Renato'
'Toma, Luminita'
'Julve, Miguel'
'Lloret, Francesc'
'Pasán, Jorge'
'Cangussu, Danielle'
'Ruiz-García, Rafael'
'Cano, Joan'
_publ_section_title
;
 How the spin state tunes the slow magnetic relaxation field dependence in
 spin crossover cobalt(II) complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5507
_journal_page_last               5520
_journal_paper_doi               10.1039/d4dt00059e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H26 Cl4 Co N6, C4 H8 O2, 2(Cl O4)'
_chemical_formula_sum            'C42 H34 Cl6 Co N6 O10'
_chemical_formula_weight         1054.38
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.702(2)
_cell_angle_beta                 98.578(3)
_cell_angle_gamma                91.896(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1717(8)
_cell_length_b                   10.3299(6)
_cell_length_c                   21.7926(15)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.29
_cell_volume                     2250.3(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            151552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         12609
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0458
_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)+(0.0429P)²+2.9070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9558
_reflns_number_total             12609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00059e2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7715184--7715187.cif.'
_cod_database_code               7715186
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7B-O8B \\sim O7B-O9B \\sim O7B-O10B \\sim O8B-O9B \\sim O8B-O10B \\sim
O9B-O10B
 with sigma of 0.02
 Cl6B-O7B \\sim Cl6B-O8B \\sim Cl6B-O9B \\sim Cl6B-O10B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10B) = Uanis(O10)
4. Others
 Sof(Cl6B)=Sof(O7B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=1-FVAR(1)
 Sof(Cl6)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.4681(2) 0.2136(2) 0.23601(11) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.5970(3) 0.2695(3) 0.24571(13) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.628788 0.325330 0.282639 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6782(3) 0.2427(3) 0.20079(14) 0.0420(6) Uani 1 1 d . . . . .
H3 H 0.765923 0.281098 0.206588 0.050 Uiso 1 1 calc R . . . .
C4 C 0.6316(3) 0.1602(3) 0.14756(12) 0.0352(6) Uani 1 1 d . . . . .
C5 C 0.5037(3) 0.1041(3) 0.13791(12) 0.0347(5) Uani 1 1 d . . . . .
H5 H 0.472899 0.046780 0.101363 0.042 Uiso 1 1 calc R . . . .
C6 C 0.4215(3) 0.1322(3) 0.18198(12) 0.0323(5) Uani 1 1 d . . . . .
H6 H 0.332860 0.095773 0.175334 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4162(2) 0.2161(2) 0.33636(11) 0.0272(5) Uani 1 1 d . . . . .
H7 H 0.497188 0.175244 0.347976 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3281(2) 0.2528(2) 0.38209(11) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.3451(3) 0.2198(3) 0.44295(12) 0.0332(5) Uani 1 1 d . . . . .
H9 H 0.416749 0.169040 0.458085 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2540(3) 0.2634(3) 0.48093(12) 0.0374(6) Uani 1 1 d . . . . .
H10 H 0.260758 0.239708 0.522270 0.045 Uiso 1 1 calc R . . . .
C11 C 0.1543(3) 0.3407(3) 0.45879(11) 0.0339(6) Uani 1 1 d . . . . .
H11 H 0.092612 0.372566 0.484681 0.041 Uiso 1 1 calc R . . . .
C12 C 0.1454(2) 0.3713(2) 0.39769(10) 0.0262(5) Uani 1 1 d . . . . .
C13 C 0.0486(3) 0.4569(2) 0.36838(11) 0.0299(5) Uani 1 1 d . . . . .
H13 H -0.008990 0.503422 0.392146 0.036 Uiso 1 1 calc R . . . .
C14 C -0.0502(2) 0.5540(2) 0.28197(11) 0.0267(5) Uani 1 1 d . . . . .
C15 C -0.1685(3) 0.5806(3) 0.30440(13) 0.0360(6) Uani 1 1 d . . . . .
H15 H -0.193384 0.536297 0.337396 0.043 Uiso 1 1 calc R . . . .
C16 C -0.2497(3) 0.6718(3) 0.27848(13) 0.0410(7) Uani 1 1 d . . . . .
H16 H -0.330331 0.690873 0.293791 0.049 Uiso 1 1 calc R . . . .
C17 C -0.2134(3) 0.7351(3) 0.23027(12) 0.0350(6) Uani 1 1 d . . . . .
C18 C -0.1003(3) 0.7051(3) 0.20529(12) 0.0341(6) Uani 1 1 d . . . . .
H18 H -0.078030 0.746819 0.171020 0.041 Uiso 1 1 calc R . . . .
C19 C -0.0194(3) 0.6127(3) 0.23112(12) 0.0326(5) Uani 1 1 d . . . . .
H19 H 0.057914 0.589540 0.213756 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3629(2) 0.6201(2) 0.28147(10) 0.0249(4) Uani 1 1 d . . . . .
C21 C 0.4055(3) 0.6011(3) 0.34342(11) 0.0327(5) Uani 1 1 d . . . . .
H21 H 0.392237 0.517967 0.357244 0.039 Uiso 1 1 calc R . . . .
C22 C 0.4673(3) 0.7028(3) 0.38513(11) 0.0338(6) Uani 1 1 d . . . . .
H22 H 0.495788 0.690264 0.427568 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4868(3) 0.8222(2) 0.36421(11) 0.0290(5) Uani 1 1 d . . . . .
C24 C 0.4435(3) 0.8440(2) 0.30281(12) 0.0331(5) Uani 1 1 d . . . . .
H24 H 0.456744 0.927563 0.289372 0.040 Uiso 1 1 calc R . . . .
C25 C 0.3805(3) 0.7421(2) 0.26124(11) 0.0305(5) Uani 1 1 d . . . . .
H25 H 0.349651 0.755793 0.219154 0.037 Uiso 1 1 calc R . . . .
C26 C 0.3031(2) 0.5049(2) 0.18222(10) 0.0255(4) Uani 1 1 d . . . . .
H26 H 0.353858 0.567386 0.165205 0.031 Uiso 1 1 calc R . . . .
C27 C 0.2272(2) 0.3973(2) 0.14237(10) 0.0240(4) Uani 1 1 d . . . . .
C28 C 0.2241(3) 0.3733(2) 0.07828(11) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.271159 0.429986 0.056445 0.036 Uiso 1 1 calc R . . . .
C29 C 0.1511(3) 0.2651(3) 0.04710(11) 0.0320(5) Uani 1 1 d . . . . .
H29 H 0.146171 0.247525 0.003170 0.038 Uiso 1 1 calc R . . . .
C30 C 0.0846(3) 0.1815(2) 0.07997(10) 0.0280(5) Uani 1 1 d . . . . .
H30 H 0.034647 0.106309 0.059119 0.034 Uiso 1 1 calc R . . . .
C31 C 0.0936(2) 0.2113(2) 0.14406(10) 0.0238(4) Uani 1 1 d . . . . .
C32 C 0.0419(2) 0.1271(2) 0.18674(11) 0.0252(4) Uani 1 1 d . . . . .
H32 H -0.005092 0.046498 0.171675 0.030 Uiso 1 1 calc R . . . .
C33 C 0.0378(3) 0.0797(2) 0.28936(11) 0.0293(5) Uani 1 1 d . . . . .
C34 C 0.1080(3) -0.0327(3) 0.29243(13) 0.0398(6) Uani 1 1 d . . . . .
H34 H 0.163895 -0.055973 0.262264 0.048 Uiso 1 1 calc R . . . .
C35 C 0.0966(3) -0.1111(3) 0.33951(14) 0.0457(7) Uani 1 1 d . . . . .
H35 H 0.145768 -0.187489 0.342374 0.055 Uiso 1 1 calc R . . . .
C36 C 0.0132(3) -0.0772(3) 0.38214(13) 0.0434(7) Uani 1 1 d . . . . .
C37 C -0.0593(3) 0.0325(3) 0.37878(14) 0.0452(7) Uani 1 1 d . . . . .
H37 H -0.118125 0.052944 0.407945 0.054 Uiso 1 1 calc R . . . .
C38 C -0.0461(3) 0.1133(3) 0.33253(13) 0.0389(6) Uani 1 1 d . . . . .
H38 H -0.093911 0.190575 0.330470 0.047 Uiso 1 1 calc R . . . .
Cl1 Cl 0.73357(8) 0.12555(8) 0.09146(4) 0.04760(18) Uani 1 1 d . . . . .
Cl2 Cl -0.31124(9) 0.85547(9) 0.19983(4) 0.0550(2) Uani 1 1 d . . . . .
Cl3 Cl 0.56911(8) 0.94965(6) 0.41509(3) 0.04081(16) Uani 1 1 d . . . . .
Cl4 Cl 0.00441(12) -0.17471(10) 0.44211(4) 0.0699(3) Uani 1 1 d . . . . .
Co1 Co 0.19101(3) 0.34712(3) 0.26804(2) 0.02213(8) Uani 1 1 d . . . . .
N1 N 0.3793(2) 0.24136(19) 0.27998(9) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.22897(19) 0.32521(18) 0.36026(9) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.0431(2) 0.46771(18) 0.30984(9) 0.0249(4) Uani 1 1 d . . . . .
N4 N 0.29878(19) 0.51200(18) 0.24133(8) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.16154(19) 0.31816(18) 0.17361(8) 0.0218(4) Uani 1 1 d . . . . .
N6 N 0.0632(2) 0.16754(19) 0.24517(9) 0.0253(4) Uani 1 1 d . . . . .
C39 C 0.5628(3) 0.6354(3) 0.06066(14) 0.0453(7) Uani 1 1 d . . . . .
C40 C 0.5301(4) 0.7575(4) 0.03248(18) 0.0598(9) Uani 1 1 d . . . . .
H40A H 0.598761 0.825672 0.049568 0.090 Uiso 1 1 calc GR . . . .
H40B H 0.443537 0.785128 0.042145 0.090 Uiso 1 1 calc GR . . . .
H40C H 0.526281 0.742409 -0.012871 0.090 Uiso 1 1 calc GR . . . .
C41 C 0.7314(4) 0.4852(3) 0.08281(16) 0.0514(8) Uani 1 1 d . . . . .
H41A H 0.671053 0.410410 0.063235 0.062 Uiso 1 1 calc R . . . .
H41B H 0.730702 0.492751 0.128404 0.062 Uiso 1 1 calc R . . . .
C42 C 0.8675(4) 0.4642(4) 0.06960(18) 0.0612(10) Uani 1 1 d . . . . .
H42A H 0.865421 0.444724 0.024524 0.092 Uiso 1 1 calc GR . . . .
H42B H 0.903434 0.390940 0.090954 0.092 Uiso 1 1 calc GR . . . .
H42C H 0.924076 0.542993 0.084554 0.092 Uiso 1 1 calc GR . . . .
O1 O 0.6862(2) 0.60510(19) 0.05755(9) 0.0384(4) Uani 1 1 d . . . . .
O2 O 0.4878(3) 0.5651(3) 0.08270(14) 0.0723(8) Uani 1 1 d . . . . .
Cl5 Cl 0.14245(7) 0.82098(6) 0.09401(3) 0.03377(14) Uani 1 1 d . . . . .
O3 O 0.1950(4) 0.8484(4) 0.04082(15) 0.1053(13) Uani 1 1 d . . . . .
O4 O 0.0072(2) 0.8596(2) 0.08774(10) 0.0421(5) Uani 1 1 d . . . . .
O5 O 0.2150(3) 0.8930(2) 0.14819(12) 0.0666(7) Uani 1 1 d . . . . .
O6 O 0.1467(3) 0.6859(2) 0.10256(16) 0.0776(9) Uani 1 1 d . . . . .
Cl6 Cl 0.7137(3) 1.3559(3) 0.44790(13) 0.0352(5) Uani 0.776(7) 1 d . . P A 1
O7 O 0.6881(4) 1.2203(3) 0.4341(3) 0.090(2) Uani 0.776(7) 1 d . . P A 1
O8 O 0.6727(6) 1.3954(6) 0.5049(2) 0.121(2) Uani 0.776(7) 1 d . . P A 1
O9 O 0.8526(5) 1.3891(6) 0.4521(3) 0.0697(15) Uani 0.776(7) 1 d . . P A 1
O10 O 0.6400(5) 1.4235(4) 0.4000(2) 0.0702(12) Uani 0.776(7) 1 d . . P A 1
Cl6B Cl 0.7225(12) 1.3453(11) 0.4444(5) 0.051(3) Uani 0.224(7) 1 d D . P A 2
O7B O 0.6623(15) 1.2588(16) 0.4758(7) 0.100(7) Uani 0.224(7) 1 d D . P A 2
O8B O 0.7554(16) 1.2823(19) 0.3903(6) 0.116(8) Uani 0.224(7) 1 d D . P A 2
O9B O 0.8338(13) 1.3991(16) 0.4818(8) 0.068(6) Uani 0.224(7) 1 d D . P A 2
O10B O 0.6344(16) 1.4374(15) 0.4285(7) 0.0702(12) Uani 0.224(7) 1 d 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
C2 C1 N1 121.2(2) . . ?
C6 C1 C2 120.5(2) . . ?
C6 C1 N1 118.3(2) . . ?
C3 C2 C1 119.1(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 Cl1 120.1(2) . . ?
C5 C4 Cl1 118.9(2) . . ?
C6 C5 C4 119.3(3) . . ?
C5 C6 C1 120.1(2) . . ?
N1 C7 C8 117.3(2) . . ?
C9 C8 C7 124.7(2) . . ?
N2 C8 C7 113.4(2) . . ?
N2 C8 C9 121.9(2) . . ?
C10 C9 C8 117.8(2) . . ?
C11 C10 C9 120.0(2) . . ?
C10 C11 C12 118.6(2) . . ?
C11 C12 C13 124.9(2) . . ?
N2 C12 C11 121.6(2) . . ?
N2 C12 C13 113.4(2) . . ?
N3 C13 C12 118.6(2) . . ?
C15 C14 N3 122.4(2) . . ?
C19 C14 C15 119.6(2) . . ?
C19 C14 N3 118.0(2) . . ?
C16 C15 C14 119.7(2) . . ?
C17 C16 C15 119.9(3) . . ?
C16 C17 Cl2 120.1(2) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 Cl2 118.6(2) . . ?
C17 C18 C19 118.7(2) . . ?
C14 C19 C18 120.7(2) . . ?
C21 C20 C25 120.0(2) . . ?
C21 C20 N4 117.5(2) . . ?
C25 C20 N4 122.5(2) . . ?
C22 C21 C20 120.3(2) . . ?
C23 C22 C21 119.0(2) . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 Cl3 119.83(19) . . ?
C24 C23 Cl3 118.50(19) . . ?
C23 C24 C25 119.1(2) . . ?
C24 C25 C20 119.8(2) . . ?
N4 C26 C27 117.6(2) . . ?
C28 C27 C26 125.0(2) . . ?
N5 C27 C26 113.66(19) . . ?
N5 C27 C28 121.3(2) . . ?
C29 C28 C27 118.4(2) . . ?
C28 C29 C30 120.1(2) . . ?
C31 C30 C29 118.1(2) . . ?
C30 C31 C32 125.2(2) . . ?
N5 C31 C30 121.4(2) . . ?
N5 C31 C32 113.21(19) . . ?
N6 C32 C31 117.1(2) . . ?
C34 C33 C38 120.5(2) . . ?
C34 C33 N6 119.0(2) . . ?
C38 C33 N6 120.2(2) . . ?
C35 C34 C33 119.9(3) . . ?
C36 C35 C34 119.2(3) . . ?
C35 C36 Cl4 118.3(2) . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 Cl4 120.3(2) . . ?
C36 C37 C38 119.7(3) . . ?
C33 C38 C37 119.2(3) . . ?
N2 Co1 N1 74.96(7) . . ?
N2 Co1 N3 75.73(7) . . ?
N2 Co1 N4 114.09(7) . . ?
N2 Co1 N6 93.76(7) . . ?
N3 Co1 N1 149.42(7) . . ?
N4 Co1 N1 89.57(7) . . ?
N4 Co1 N3 94.51(7) . . ?
N4 Co1 N6 151.83(7) . . ?
N5 Co1 N1 94.96(7) . . ?
N5 Co1 N2 164.85(8) . . ?
N5 Co1 N3 115.47(7) . . ?
N5 Co1 N4 76.46(7) . . ?
N5 Co1 N6 75.40(7) . . ?
N6 Co1 N1 93.93(8) . . ?
N6 Co1 N3 96.49(8) . . ?
C1 N1 Co1 128.61(15) . . ?
C7 N1 C1 117.8(2) . . ?
C7 N1 Co1 113.16(16) . . ?
C8 N2 Co1 120.27(16) . . ?
C12 N2 C8 119.93(19) . . ?
C12 N2 Co1 119.37(15) . . ?
C13 N3 C14 118.1(2) . . ?
C13 N3 Co1 111.80(15) . . ?
C14 N3 Co1 130.11(15) . . ?
C20 N4 Co1 127.06(14) . . ?
C26 N4 C20 119.7(2) . . ?
C26 N4 Co1 113.19(15) . . ?
C27 N5 Co1 118.50(15) . . ?
C31 N5 C27 120.65(19) . . ?
C31 N5 Co1 120.14(15) . . ?
C32 N6 C33 119.1(2) . . ?
C32 N6 Co1 113.81(15) . . ?
C33 N6 Co1 124.49(15) . . ?
O1 C39 C40 111.9(3) . . ?
O2 C39 C40 126.8(3) . . ?
O2 C39 O1 121.2(3) . . ?
O1 C41 C42 108.6(3) . . ?
C39 O1 C41 117.7(2) . . ?
O3 Cl5 O4 108.48(16) . . ?
O3 Cl5 O5 110.5(2) . . ?
O3 Cl5 O6 111.7(2) . . ?
O5 Cl5 O4 108.14(15) . . ?
O5 Cl5 O6 108.13(17) . . ?
O6 Cl5 O4 109.77(16) . . ?
O7 Cl6 O9 110.8(4) . . ?
O7 Cl6 O10 110.0(3) . . ?
O8 Cl6 O7 108.9(4) . . ?
O8 Cl6 O9 109.1(4) . . ?
O8 Cl6 O10 108.8(4) . . ?
O9 Cl6 O10 109.3(3) . . ?
O7B Cl6B O8B 109.7(11) . . ?
O7B Cl6B O10B 108.3(10) . . ?
O9B Cl6B O7B 108.7(10) . . ?
O9B Cl6B O8B 110.3(10) . . ?
O9B Cl6B O10B 111.4(10) . . ?
O10B Cl6B O8B 108.4(10) . . ?
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
C1 C2 1.392(4) . ?
C1 C6 1.389(4) . ?
C1 N1 1.427(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.385(4) . ?
C4 Cl1 1.736(3) . ?
C5 C6 1.381(4) . ?
C7 C8 1.468(3) . ?
C7 N1 1.285(3) . ?
C8 C9 1.389(3) . ?
C8 N2 1.334(3) . ?
C9 C10 1.389(4) . ?
C10 C11 1.373(4) . ?
C11 C12 1.389(3) . ?
C12 C13 1.463(3) . ?
C12 N2 1.331(3) . ?
C13 N3 1.285(3) . ?
C14 C15 1.391(4) . ?
C14 C19 1.385(3) . ?
C14 N3 1.434(3) . ?
C15 C16 1.380(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.376(4) . ?
C17 Cl2 1.739(3) . ?
C18 C19 1.387(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.391(3) . ?
C20 N4 1.423(3) . ?
C21 C22 1.386(3) . ?
C22 C23 1.374(3) . ?
C23 C24 1.388(3) . ?
C23 Cl3 1.739(2) . ?
C24 C25 1.390(3) . ?
C26 C27 1.462(3) . ?
C26 N4 1.290(3) . ?
C27 C28 1.390(3) . ?
C27 N5 1.337(3) . ?
C28 C29 1.381(4) . ?
C29 C30 1.395(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.474(3) . ?
C31 N5 1.337(3) . ?
C32 N6 1.284(3) . ?
C33 C34 1.385(4) . ?
C33 C38 1.388(4) . ?
C33 N6 1.432(3) . ?
C34 C35 1.384(4) . ?
C35 C36 1.377(5) . ?
C36 C37 1.373(5) . ?
C36 Cl4 1.738(3) . ?
C37 C38 1.390(4) . ?
Co1 N1 2.231(2) . ?
Co1 N2 2.0258(18) . ?
Co1 N3 2.2252(19) . ?
Co1 N4 2.1692(19) . ?
Co1 N5 2.0252(18) . ?
Co1 N6 2.201(2) . ?
C39 C40 1.483(5) . ?
C39 O1 1.313(4) . ?
C39 O2 1.217(4) . ?
C41 C42 1.474(5) . ?
C41 O1 1.465(4) . ?
Cl5 O3 1.397(3) . ?
Cl5 O4 1.436(2) . ?
Cl5 O5 1.422(2) . ?
Cl5 O6 1.427(2) . ?
Cl6 O7 1.411(4) . ?
Cl6 O8 1.395(5) . ?
Cl6 O9 1.430(5) . ?
Cl6 O10 1.444(4) . ?
Cl6B O7B 1.361(13) . ?
Cl6B O8B 1.380(13) . ?
Cl6B O9B 1.360(13) . ?
Cl6B O10B 1.362(13) . ?
