#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:43:35 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715187.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_7715187
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 Co I4 N6, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C40 H29 Cl2 Co I4 N7 O8'
_chemical_formula_weight         1373.13
_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
_audit_creation_date             2020-09-25
_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                90
_cell_angle_beta                 92.0440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5152(3)
_cell_length_b                   39.5528(8)
_cell_length_c                   18.4447(4)
_cell_measurement_reflns_used    130575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.741
_cell_measurement_theta_min      2.210
_cell_volume                     9124.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            130575
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.6762.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_description       prism
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         23025
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0137P)²+21.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20062
_reflns_number_total             23025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00059e2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7715184--7715187.cif.'
_cod_database_code               7715187
_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   0.854
_shelx_estimated_absorpt_t_min   0.562
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I2-C17 \\sim I2A-C17
 with sigma of 0.02
 I7-C61 \\sim I7A-C61
 with sigma of 0.02
 Cl4-O13 \\sim Cl4-O13A
 with sigma of 0.02
 Cl4-O14 \\sim Cl4-O14A
 with sigma of 0.02
 Cl4-O16 \\sim Cl4-O16A
 with sigma of 0.02
 Cl4-O15 \\sim Cl4-O15A
 with sigma of 0.02
 Cl4-O13 \\sim Cl4-O16 \\sim Cl4-O14 \\sim Cl4-O15
 with sigma of 0.02
 O13-O14 \\sim O13-O15 \\sim O13-O16 \\sim O14-O15 \\sim O14-O16 \\sim O15-O16
 with sigma of 0.02
 Cl4-O13A \\sim Cl4-O16A \\sim Cl4-O14A \\sim Cl4-O15A
 with sigma of 0.02
 O13A-O14A \\sim O13A-O15A \\sim O13A-O16A \\sim O14A-O15A \\sim O14A-O16A
\\sim O15A-O16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(I2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) = Uanis(O14A)
Uanis(O16) = Uanis(O16A)
Uanis(O15A) = Uanis(O15)
Uanis(O13) = Uanis(O13A)
4. Rigid body (RIGU) restrains
 Cl4, O13, O13A, O14, O14A, O15, O15A, O16, O16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(I2A)=1-FVAR(1)
 Sof(I2)=FVAR(1)
 Sof(I7A)=1-FVAR(2)
 Sof(I7)=FVAR(2)
 Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O16A)=1-FVAR(3)
 Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(3)
6.a 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), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68),
  C70(H70), C72(H72), C73(H73), C75(H75), C76(H76)
6.b Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C)
;
_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
C1 C 0.6193(3) 0.58045(7) 0.88043(17) 0.0234(6) Uani 1 1 d . . . . .
C2 C 0.5542(3) 0.58722(8) 0.81966(18) 0.0285(7) Uani 1 1 d . . . . .
H2 H 0.580845 0.584653 0.772399 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4496(3) 0.59778(8) 0.82858(19) 0.0311(7) Uani 1 1 d . . . . .
H3 H 0.403612 0.601812 0.787409 0.037 Uiso 1 1 calc R . . . .
C4 C 0.4130(3) 0.60238(8) 0.8974(2) 0.0298(7) Uani 1 1 d . . . . .
C5 C 0.4771(3) 0.59622(9) 0.95825(19) 0.0325(7) Uani 1 1 d . . . . .
H5 H 0.450644 0.599665 1.005318 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5812(3) 0.58487(8) 0.94983(18) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.626117 0.580153 0.991223 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7591(3) 0.54278(7) 0.90533(16) 0.0226(6) Uani 1 1 d . . . . .
H7 H 0.714427 0.530619 0.936722 0.027 Uiso 1 1 calc R . . . .
C8 C 0.8697(3) 0.53283(7) 0.89437(16) 0.0224(6) Uani 1 1 d . . . . .
C9 C 0.9183(3) 0.50293(8) 0.91727(18) 0.0285(7) Uani 1 1 d . . . . .
H9 H 0.880998 0.487149 0.945818 0.034 Uiso 1 1 calc R . . . .
C10 C 1.0223(3) 0.49656(8) 0.89767(19) 0.0307(7) Uani 1 1 d . . . . .
H10 H 1.056948 0.476215 0.912522 0.037 Uiso 1 1 calc R . . . .
C11 C 1.0755(3) 0.52000(8) 0.85631(18) 0.0290(7) Uani 1 1 d . . . . .
H11 H 1.146633 0.515884 0.842377 0.035 Uiso 1 1 calc R . . . .
C12 C 1.0231(3) 0.54956(7) 0.83557(16) 0.0230(6) Uani 1 1 d . . . . .
C13 C 1.0672(3) 0.57710(8) 0.79319(16) 0.0232(6) Uani 1 1 d . . . . .
H13 H 1.136669 0.575942 0.774267 0.028 Uiso 1 1 calc R . . . .
C14 C 1.0428(3) 0.63039(8) 0.74023(17) 0.0256(6) Uani 1 1 d . . . . .
C15 C 1.0986(3) 0.62500(9) 0.67718(18) 0.0326(8) Uani 1 1 d . . . . .
H15 H 1.114220 0.602648 0.662004 0.039 Uiso 1 1 calc R . . . .
C16 C 1.1310(3) 0.65244(10) 0.6367(2) 0.0414(9) Uani 1 1 d . . . . .
H16 H 1.169702 0.649118 0.593912 0.050 Uiso 1 1 calc R . . . .
C17 C 1.1064(3) 0.68469(10) 0.6596(2) 0.0428(10) Uani 1 1 d D . . . .
C18 C 1.0518(3) 0.69040(9) 0.7221(2) 0.0375(8) Uani 1 1 d . . . . .
H18 H 1.037214 0.712837 0.737314 0.045 Uiso 1 1 calc R . . . .
C19 C 1.0186(3) 0.66315(8) 0.76244(19) 0.0291(7) Uani 1 1 d . . . . .
H19 H 0.979455 0.666696 0.804994 0.035 Uiso 1 1 calc R . . . .
C20 C 0.8649(3) 0.62358(7) 0.97884(17) 0.0248(6) Uani 1 1 d . . . . .
C21 C 0.9592(3) 0.60611(8) 0.99583(18) 0.0273(7) Uani 1 1 d . . . . .
H21 H 1.003150 0.598506 0.958198 0.033 Uiso 1 1 calc R . . . .
C22 C 0.9888(3) 0.59980(8) 1.06799(18) 0.0287(7) Uani 1 1 d . . . . .
H22 H 1.053485 0.588206 1.080085 0.034 Uiso 1 1 calc R . . . .
C23 C 0.9228(3) 0.61063(8) 1.12180(18) 0.0300(7) Uani 1 1 d . . . . .
C24 C 0.8290(3) 0.62808(9) 1.10568(18) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.785247 0.635650 1.143475 0.037 Uiso 1 1 calc R . . . .
C25 C 0.7995(3) 0.63439(8) 1.03351(18) 0.0298(7) Uani 1 1 d . . . . .
H25 H 0.734915 0.646059 1.021664 0.036 Uiso 1 1 calc R . . . .
C26 C 0.7859(3) 0.65624(7) 0.88556(17) 0.0244(6) Uani 1 1 d . . . . .
H26 H 0.769695 0.673186 0.919965 0.029 Uiso 1 1 calc R . . . .
C27 C 0.7529(3) 0.65947(8) 0.80908(17) 0.0233(6) Uani 1 1 d . . . . .
C28 C 0.7063(3) 0.68754(8) 0.77618(19) 0.0310(7) Uani 1 1 d . . . . .
H28 H 0.689703 0.707018 0.803720 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6847(3) 0.68649(8) 0.7023(2) 0.0337(8) Uani 1 1 d . . . . .
H29 H 0.652385 0.705431 0.678641 0.040 Uiso 1 1 calc R . . . .
C30 C 0.7096(3) 0.65818(8) 0.66243(18) 0.0301(7) Uani 1 1 d . . . . .
H30 H 0.695646 0.657521 0.611480 0.036 Uiso 1 1 calc R . . . .
C31 C 0.7554(2) 0.63064(8) 0.69866(16) 0.0234(6) Uani 1 1 d . . . . .
C32 C 0.7879(3) 0.59880(8) 0.66602(16) 0.0240(6) Uani 1 1 d . . . . .
H32 H 0.782892 0.595156 0.615101 0.029 Uiso 1 1 calc R . . . .
C33 C 0.8667(3) 0.54558(7) 0.68131(16) 0.0220(6) Uani 1 1 d . . . . .
C34 C 0.8417(3) 0.51484(8) 0.71345(16) 0.0238(6) Uani 1 1 d . . . . .
H34 H 0.794680 0.514273 0.752763 0.029 Uiso 1 1 calc R . . . .
C35 C 0.8854(3) 0.48505(8) 0.68797(17) 0.0249(6) Uani 1 1 d . . . . .
H35 H 0.867925 0.463943 0.709068 0.030 Uiso 1 1 calc R . . . .
C36 C 0.9551(3) 0.48662(8) 0.63108(17) 0.0254(7) Uani 1 1 d . . . . .
C37 C 0.9815(3) 0.51715(8) 0.59999(19) 0.0316(7) Uani 1 1 d . . . . .
H37 H 1.030507 0.517803 0.561870 0.038 Uiso 1 1 calc R . . . .
C38 C 0.9364(3) 0.54672(8) 0.62441(18) 0.0309(7) Uani 1 1 d . . . . .
H38 H 0.952878 0.567706 0.602423 0.037 Uiso 1 1 calc R . . . .
Co1 Co 0.84819(3) 0.59417(2) 0.81639(2) 0.01954(8) Uani 1 1 d . . . . .
I1 I 0.25645(2) 0.61944(2) 0.90987(2) 0.04742(7) Uani 1 1 d . . . . .
I2 I 1.1412(3) 0.72262(7) 0.58656(17) 0.0417(5) Uani 0.454(14) 1 d D U P A 1
I2A I 1.1644(4) 0.72967(13) 0.6077(4) 0.0623(11) Uani 0.546(14) 1 d D . P A 2
I3 I 0.96261(2) 0.60010(2) 1.23086(2) 0.04245(6) Uani 1 1 d . . . . .
I4 I 1.02547(2) 0.44262(2) 0.59090(2) 0.02859(5) Uani 1 1 d . . . . .
N1 N 0.7258(2) 0.56894(6) 0.87005(13) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.9217(2) 0.55566(6) 0.85485(13) 0.0194(5) Uani 1 1 d . . . . .
N3 N 1.0063(2) 0.60309(6) 0.78293(13) 0.0230(5) Uani 1 1 d . . . . .
N4 N 0.8379(2) 0.62941(6) 0.90408(14) 0.0214(5) Uani 1 1 d . . . . .
N5 N 0.7765(2) 0.63155(6) 0.77071(13) 0.0208(5) Uani 1 1 d . . . . .
N6 N 0.8238(2) 0.57598(6) 0.71015(13) 0.0220(5) Uani 1 1 d . . . . .
C39 C 0.6738(3) 0.42447(7) 0.62606(16) 0.0228(6) Uani 1 1 d . . . . .
C40 C 0.7014(3) 0.43821(8) 0.55956(18) 0.0306(7) Uani 1 1 d . . . . .
H40 H 0.735754 0.424637 0.524864 0.037 Uiso 1 1 calc R . . . .
C41 C 0.6781(3) 0.47183(9) 0.5446(2) 0.0361(8) Uani 1 1 d . . . . .
H41 H 0.696587 0.481560 0.499604 0.043 Uiso 1 1 calc R . . . .
C42 C 0.6279(3) 0.49092(8) 0.5957(2) 0.0333(8) Uani 1 1 d . . . . .
C43 C 0.6011(3) 0.47775(8) 0.6622(2) 0.0304(7) Uani 1 1 d . . . . .
H43 H 0.567130 0.491468 0.696786 0.037 Uiso 1 1 calc R . . . .
C44 C 0.6247(3) 0.44416(7) 0.67728(17) 0.0251(6) Uani 1 1 d . . . . .
H44 H 0.607128 0.434677 0.722665 0.030 Uiso 1 1 calc R . . . .
C45 C 0.7818(3) 0.37600(8) 0.62288(18) 0.0269(7) Uani 1 1 d . . . . .
H45 H 0.838773 0.389232 0.605389 0.032 Uiso 1 1 calc R . . . .
C46 C 0.7906(3) 0.33935(8) 0.63108(18) 0.0271(7) Uani 1 1 d . . . . .
C47 C 0.8788(3) 0.31917(9) 0.6203(2) 0.0390(9) Uani 1 1 d . . . . .
H47 H 0.944548 0.328779 0.606340 0.047 Uiso 1 1 calc R . . . .
C48 C 0.8691(3) 0.28449(10) 0.6304(3) 0.0468(10) Uani 1 1 d . . . . .
H48 H 0.928157 0.270034 0.622387 0.056 Uiso 1 1 calc R . . . .
C49 C 0.7728(3) 0.27101(9) 0.6521(2) 0.0398(9) Uani 1 1 d . . . . .
H49 H 0.765764 0.247396 0.660102 0.048 Uiso 1 1 calc R . . . .
C50 C 0.6871(3) 0.29254(7) 0.66197(18) 0.0259(7) Uani 1 1 d . . . . .
C51 C 0.5813(3) 0.28426(7) 0.68615(17) 0.0241(6) Uani 1 1 d . . . . .
H51 H 0.561252 0.261772 0.697571 0.029 Uiso 1 1 calc R . . . .
C52 C 0.4153(2) 0.30337(7) 0.72255(16) 0.0201(6) Uani 1 1 d . . . . .
C53 C 0.4109(3) 0.28664(8) 0.78888(17) 0.0264(7) Uani 1 1 d . . . . .
H53 H 0.474910 0.279185 0.813079 0.032 Uiso 1 1 calc R . . . .
C54 C 0.3129(3) 0.28090(8) 0.81952(18) 0.0301(7) Uani 1 1 d . . . . .
H54 H 0.309142 0.269872 0.865114 0.036 Uiso 1 1 calc R . . . .
C55 C 0.2213(3) 0.29142(8) 0.78282(19) 0.0269(7) Uani 1 1 d . . . . .
C56 C 0.2252(3) 0.30866(8) 0.71752(19) 0.0284(7) Uani 1 1 d . . . . .
H56 H 0.160962 0.316070 0.693510 0.034 Uiso 1 1 calc R . . . .
C57 C 0.3228(2) 0.31505(7) 0.68744(17) 0.0231(6) Uani 1 1 d . . . . .
H57 H 0.326442 0.327283 0.643274 0.028 Uiso 1 1 calc R . . . .
C58 C 0.5389(2) 0.35162(7) 0.49080(16) 0.0213(6) Uani 1 1 d . . . . .
C59 C 0.5357(3) 0.31707(7) 0.47675(17) 0.0260(7) Uani 1 1 d . . . . .
H59 H 0.518974 0.301531 0.513946 0.031 Uiso 1 1 calc R . . . .
C60 C 0.5575(3) 0.30554(8) 0.40735(18) 0.0289(7) Uani 1 1 d . . . . .
H60 H 0.553945 0.282060 0.396674 0.035 Uiso 1 1 calc R . . . .
C61 C 0.5842(3) 0.32841(8) 0.35394(18) 0.0278(7) Uani 1 1 d D . . . .
C62 C 0.5921(3) 0.36270(8) 0.36908(18) 0.0290(7) Uani 1 1 d . . . . .
H62 H 0.612893 0.378107 0.332665 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5695(3) 0.37429(7) 0.43764(17) 0.0255(7) Uani 1 1 d . . . . .
H63 H 0.574766 0.397732 0.448438 0.031 Uiso 1 1 calc R . . . .
C64 C 0.4369(2) 0.38630(7) 0.56266(16) 0.0209(6) Uani 1 1 d . . . . .
H64 H 0.403365 0.394810 0.519395 0.025 Uiso 1 1 calc R . . . .
C65 C 0.4076(2) 0.39890(7) 0.63348(16) 0.0195(6) Uani 1 1 d . . . . .
C66 C 0.3309(3) 0.42341(8) 0.64474(18) 0.0257(7) Uani 1 1 d . . . . .
H66 H 0.293831 0.433846 0.604866 0.031 Uiso 1 1 calc R . . . .
C67 C 0.3094(3) 0.43238(8) 0.71538(19) 0.0289(7) Uani 1 1 d . . . . .
H67 H 0.257787 0.449343 0.724455 0.035 Uiso 1 1 calc R . . . .
C68 C 0.3636(3) 0.41645(8) 0.77283(18) 0.0257(6) Uani 1 1 d . . . . .
H68 H 0.347923 0.421676 0.821574 0.031 Uiso 1 1 calc R . . . .
C69 C 0.4416(2) 0.39264(7) 0.75739(16) 0.0206(6) Uani 1 1 d . . . . .
C70 C 0.5121(2) 0.37630(7) 0.81171(16) 0.0216(6) Uani 1 1 d . . . . .
H70 H 0.499019 0.377901 0.862008 0.026 Uiso 1 1 calc R . . . .
C71 C 0.6637(3) 0.34442(7) 0.84098(16) 0.0223(6) Uani 1 1 d . . . . .
C72 C 0.7721(3) 0.34762(8) 0.83063(17) 0.0246(6) Uani 1 1 d . . . . .
H72 H 0.796461 0.358207 0.788031 0.030 Uiso 1 1 calc R . . . .
C73 C 0.8456(3) 0.33535(7) 0.88249(17) 0.0255(6) Uani 1 1 d . . . . .
H73 H 0.920242 0.338088 0.876650 0.031 Uiso 1 1 calc R . . . .
C74 C 0.8075(3) 0.31900(7) 0.94302(17) 0.0235(6) Uani 1 1 d . . . . .
C75 C 0.7001(3) 0.31403(8) 0.95229(18) 0.0295(7) Uani 1 1 d . . . . .
H75 H 0.676071 0.302039 0.993258 0.035 Uiso 1 1 calc R . . . .
C76 C 0.6274(3) 0.32683(8) 0.90081(17) 0.0276(7) Uani 1 1 d . . . . .
H76 H 0.552861 0.323601 0.906314 0.033 Uiso 1 1 calc R . . . .
Co2 Co 0.58162(3) 0.35455(2) 0.66962(2) 0.01665(8) Uani 1 1 d . . . . .
I5 I 0.59098(3) 0.54144(2) 0.57211(2) 0.05909(10) Uani 1 1 d . . . . .
I6 I 0.07306(2) 0.28024(2) 0.82647(2) 0.04397(7) Uani 1 1 d . . . . .
I7 I 0.6046(3) 0.31211(4) 0.24657(14) 0.0345(3) Uani 0.82(3) 1 d D . P B 1
I7A I 0.6215(15) 0.3104(3) 0.2530(7) 0.0404(17) Uani 0.18(3) 1 d D . P B 2
I8 I 0.91783(2) 0.30337(2) 1.02492(2) 0.02857(5) Uani 1 1 d . . . . .
N7 N 0.6923(2) 0.38945(6) 0.64071(14) 0.0211(5) Uani 1 1 d . . . . .
N8 N 0.6973(2) 0.32608(6) 0.65165(14) 0.0207(5) Uani 1 1 d . . . . .
N9 N 0.5160(2) 0.30937(6) 0.69119(13) 0.0196(5) Uani 1 1 d . . . . .
N10 N 0.5095(2) 0.36333(6) 0.56037(13) 0.0201(5) Uani 1 1 d . . . . .
N11 N 0.46350(19) 0.38419(6) 0.68887(13) 0.0180(5) Uani 1 1 d . . . . .
N12 N 0.5919(2) 0.35983(6) 0.78913(13) 0.0204(5) Uani 1 1 d . . . . .
C77 C 0.6669(3) 0.51575(9) 1.0983(2) 0.0352(8) Uani 1 1 d . . . . .
C78 C 0.5902(4) 0.48973(11) 1.1156(3) 0.0635(13) Uani 1 1 d . . . . .
H78A H 0.577268 0.475154 1.073236 0.095 Uiso 1 1 calc GR . . . .
H78B H 0.522934 0.500313 1.129016 0.095 Uiso 1 1 calc GR . . . .
H78C H 0.618670 0.476127 1.156308 0.095 Uiso 1 1 calc GR . . . .
N13 N 0.7272(3) 0.53581(8) 1.08515(18) 0.0408(8) Uani 1 1 d . . . . .
C79 C 0.1356(3) 0.24567(9) 0.5858(3) 0.0410(10) Uani 1 1 d . . . . .
C80 C 0.1741(4) 0.26314(12) 0.5226(3) 0.0634(14) Uani 1 1 d . . . . .
H80A H 0.194002 0.246522 0.486043 0.095 Uiso 1 1 calc GR . . . .
H80B H 0.236629 0.276833 0.536749 0.095 Uiso 1 1 calc GR . . . .
H80C H 0.117499 0.277838 0.502281 0.095 Uiso 1 1 calc GR . . . .
N14 N 0.1047(3) 0.23131(10) 0.6342(2) 0.0523(9) Uani 1 1 d . . . . .
Cl1 Cl 0.67152(8) 0.45366(2) 0.88421(5) 0.0367(2) Uani 1 1 d . . . . .
O1 O 0.6764(3) 0.48230(8) 0.83720(15) 0.0547(8) Uani 1 1 d . . . . .
O2 O 0.7488(4) 0.42979(11) 0.8649(3) 0.1129(18) Uani 1 1 d . . . . .
O3 O 0.5679(3) 0.43899(8) 0.87559(19) 0.0620(9) Uani 1 1 d . . . . .
O4 O 0.6896(3) 0.46520(8) 0.95683(15) 0.0621(10) Uani 1 1 d . . . . .
Cl2 Cl 0.46033(7) 0.22191(2) 0.55086(5) 0.03477(18) Uani 1 1 d . . . . .
O5 O 0.4587(3) 0.23544(8) 0.47970(16) 0.0617(9) Uani 1 1 d . . . . .
O6 O 0.4271(3) 0.18773(9) 0.5483(2) 0.0820(12) Uani 1 1 d . . . . .
O7 O 0.3938(3) 0.24083(9) 0.59724(17) 0.0632(9) Uani 1 1 d . . . . .
O8 O 0.5672(2) 0.22354(10) 0.58099(17) 0.0636(10) Uani 1 1 d . . . . .
Cl3 Cl 0.15471(8) 0.35990(2) 0.51961(5) 0.0374(2) Uani 1 1 d . . . . .
O9 O 0.2559(2) 0.34218(7) 0.51909(15) 0.0441(7) Uani 1 1 d . . . . .
O10 O 0.1107(3) 0.35684(9) 0.58932(19) 0.0668(10) Uani 1 1 d . . . . .
O11 O 0.0878(3) 0.34711(11) 0.4637(3) 0.1008(16) Uani 1 1 d . . . . .
O12 O 0.1775(3) 0.39515(7) 0.50611(16) 0.0532(8) Uani 1 1 d . . . . .
Cl4 Cl 1.28562(11) 0.53268(3) 0.67179(6) 0.0532(3) Uani 1 1 d D U . . .
O13 O 1.2264(6) 0.55244(16) 0.6115(4) 0.0690(18) Uani 0.603(6) 1 d D U P C 1
O13A O 1.2706(10) 0.5627(2) 0.6369(6) 0.0690(18) Uani 0.397(6) 1 d D U P C 2
O14 O 1.1933(7) 0.5174(2) 0.7089(4) 0.087(3) Uani 0.603(6) 1 d D U P C 1
O14A O 1.2303(12) 0.5274(3) 0.7347(6) 0.087(3) Uani 0.397(6) 1 d D U P C 2
O15 O 1.3408(5) 0.50673(18) 0.6382(5) 0.0565(18) Uani 0.603(6) 1 d D U P C 1
O15A O 1.2960(8) 0.5041(3) 0.6283(7) 0.0565(18) Uani 0.397(6) 1 d D U P C 2
O16 O 1.3333(8) 0.5559(2) 0.7141(5) 0.134(3) Uani 0.603(6) 1 d D U P C 1
O16A O 1.4023(9) 0.5364(3) 0.7043(7) 0.134(3) Uani 0.397(6) 1 d D U P C 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'
I I -0.4742 1.8119 '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 C6 120.5(3) . . ?
C2 C1 N1 118.5(3) . . ?
C6 C1 N1 121.0(3) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 I1 119.2(3) . . ?
C5 C4 I1 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 H7 122.0 . . ?
N1 C7 H7 122.0 . . ?
N1 C7 C8 116.1(3) . . ?
C9 C8 C7 126.5(3) . . ?
N2 C8 C7 112.0(3) . . ?
N2 C8 C9 121.5(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 126.4(3) . . ?
N2 C12 C11 121.1(3) . . ?
N2 C12 C13 112.6(3) . . ?
C12 C13 H13 121.9 . . ?
N3 C13 C12 116.2(3) . . ?
N3 C13 H13 121.9 . . ?
C15 C14 C19 120.5(3) . . ?
C15 C14 N3 121.8(3) . . ?
C19 C14 N3 117.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 I2 114.6(3) . . ?
C16 C17 I2A 122.9(3) . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 I2 123.1(3) . . ?
C18 C17 I2A 114.8(3) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 N4 117.9(3) . . ?
C25 C20 C21 120.4(3) . . ?
C25 C20 N4 121.8(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 I3 120.0(2) . . ?
C24 C23 I3 118.4(3) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 119.8(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 H26 121.6 . . ?
N4 C26 H26 121.6 . . ?
N4 C26 C27 116.9(3) . . ?
C28 C27 C26 126.4(3) . . ?
N5 C27 C26 112.0(3) . . ?
N5 C27 C28 121.5(3) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.3(3) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(3) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C32 126.4(3) . . ?
N5 C31 C30 121.1(3) . . ?
N5 C31 C32 112.5(3) . . ?
C31 C32 H32 121.9 . . ?
N6 C32 C31 116.1(3) . . ?
N6 C32 H32 121.9 . . ?
C34 C33 N6 118.9(3) . . ?
C38 C33 C34 120.4(3) . . ?
C38 C33 N6 120.6(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 I4 120.8(2) . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 I4 118.0(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
N1 Co1 N3 156.48(10) . . ?
N1 Co1 N4 83.64(9) . . ?
N2 Co1 N1 78.21(10) . . ?
N2 Co1 N3 78.35(10) . . ?
N2 Co1 N4 106.29(10) . . ?
N2 Co1 N5 175.70(11) . . ?
N2 Co1 N6 97.24(10) . . ?
N3 Co1 N4 101.12(10) . . ?
N5 Co1 N1 103.66(10) . . ?
N5 Co1 N3 99.86(10) . . ?
N5 Co1 N4 77.85(10) . . ?
N5 Co1 N6 78.64(10) . . ?
N6 Co1 N1 101.10(10) . . ?
N6 Co1 N3 83.78(10) . . ?
N6 Co1 N4 156.47(10) . . ?
C1 N1 Co1 127.61(19) . . ?
C7 N1 C1 118.5(3) . . ?
C7 N1 Co1 113.1(2) . . ?
C8 N2 C12 120.0(3) . . ?
C8 N2 Co1 120.2(2) . . ?
C12 N2 Co1 119.4(2) . . ?
C13 N3 C14 119.1(3) . . ?
C13 N3 Co1 112.1(2) . . ?
C14 N3 Co1 127.5(2) . . ?
C20 N4 Co1 127.28(19) . . ?
C26 N4 C20 119.4(3) . . ?
C26 N4 Co1 112.3(2) . . ?
C27 N5 Co1 120.7(2) . . ?
C31 N5 C27 120.0(3) . . ?
C31 N5 Co1 119.2(2) . . ?
C32 N6 C33 118.9(3) . . ?
C32 N6 Co1 112.7(2) . . ?
C33 N6 Co1 126.31(19) . . ?
C40 C39 N7 120.0(3) . . ?
C44 C39 C40 120.7(3) . . ?
C44 C39 N7 119.3(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 122.1(3) . . ?
C41 C42 I5 118.9(3) . . ?
C43 C42 I5 119.0(3) . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C39 C44 C43 119.8(3) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 H45 121.8 . . ?
N7 C45 H45 121.8 . . ?
N7 C45 C46 116.4(3) . . ?
C47 C46 C45 128.0(3) . . ?
N8 C46 C45 110.7(3) . . ?
N8 C46 C47 121.4(3) . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.4(3) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(3) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 C51 128.4(3) . . ?
N8 C50 C49 120.6(3) . . ?
N8 C50 C51 111.0(3) . . ?
C50 C51 H51 122.1 . . ?
N9 C51 C50 115.8(3) . . ?
N9 C51 H51 122.1 . . ?
C53 C52 N9 119.9(3) . . ?
C57 C52 C53 120.7(3) . . ?
C57 C52 N9 119.4(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 121.5(3) . . ?
C54 C55 I6 118.7(2) . . ?
C56 C55 I6 119.8(2) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(3) . . ?
C57 C56 H56 120.1 . . ?
C52 C57 H57 120.4 . . ?
C56 C57 C52 119.2(3) . . ?
C56 C57 H57 120.4 . . ?
C59 C58 C63 120.5(3) . . ?
C59 C58 N10 118.7(3) . . ?
C63 C58 N10 120.7(3) . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.1(3) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.8(3) . . ?
C60 C61 I7 120.6(2) . . ?
C60 C61 I7A 118.9(4) . . ?
C62 C61 I7 118.6(2) . . ?
C62 C61 I7A 120.2(4) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.3 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(3) . . ?
C62 C63 H63 120.0 . . ?
C65 C64 H64 120.9 . . ?
N10 C64 H64 120.9 . . ?
N10 C64 C65 118.1(3) . . ?
C66 C65 C64 124.9(3) . . ?
N11 C65 C64 113.0(2) . . ?
N11 C65 C66 122.1(3) . . ?
C65 C66 H66 120.7 . . ?
C65 C66 C67 118.6(3) . . ?
C67 C66 H66 120.7 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.7 . . ?
C67 C68 C69 118.5(3) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C70 124.7(3) . . ?
N11 C69 C68 121.9(3) . . ?
N11 C69 C70 113.3(3) . . ?
C69 C70 H70 121.2 . . ?
N12 C70 C69 117.6(3) . . ?
N12 C70 H70 121.2 . . ?
C72 C71 C76 120.3(3) . . ?
C72 C71 N12 117.8(3) . . ?
C76 C71 N12 122.0(3) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.1(3) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.5(3) . . ?
C74 C73 H73 120.7 . . ?
C73 C74 I8 118.6(2) . . ?
C75 C74 C73 122.1(3) . . ?
C75 C74 I8 119.2(2) . . ?
C74 C75 H75 120.6 . . ?
C74 C75 C76 118.9(3) . . ?
C76 C75 H75 120.6 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0(3) . . ?
C75 C76 H76 120.0 . . ?
N7 Co2 N10 85.08(9) . . ?
N7 Co2 N12 100.41(9) . . ?
N8 Co2 N7 79.88(11) . . ?
N8 Co2 N9 79.90(10) . . ?
N8 Co2 N10 103.11(10) . . ?
N8 Co2 N11 179.34(11) . . ?
N8 Co2 N12 102.43(10) . . ?
N9 Co2 N7 159.78(10) . . ?
N9 Co2 N10 99.42(9) . . ?
N9 Co2 N12 84.05(9) . . ?
N10 Co2 N12 154.45(10) . . ?
N11 Co2 N7 99.72(10) . . ?
N11 Co2 N9 100.50(10) . . ?
N11 Co2 N10 77.36(10) . . ?
N11 Co2 N12 77.12(10) . . ?
C39 N7 Co2 126.8(2) . . ?
C45 N7 C39 119.1(3) . . ?
C45 N7 Co2 113.0(2) . . ?
C46 N8 C50 120.8(3) . . ?
C46 N8 Co2 119.9(2) . . ?
C50 N8 Co2 119.3(2) . . ?
C51 N9 C52 118.2(3) . . ?
C51 N9 Co2 113.9(2) . . ?
C52 N9 Co2 126.97(18) . . ?
C58 N10 Co2 131.38(19) . . ?
C64 N10 C58 117.7(2) . . ?
C64 N10 Co2 110.3(2) . . ?
C65 N11 Co2 120.2(2) . . ?
C69 N11 C65 119.1(3) . . ?
C69 N11 Co2 120.5(2) . . ?
C70 N12 C71 118.8(3) . . ?
C70 N12 Co2 110.8(2) . . ?
C71 N12 Co2 129.8(2) . . ?
N13 C77 C78 179.3(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N14 C79 C80 178.2(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O2 Cl1 O1 109.5(3) . . ?
O2 Cl1 O3 109.3(3) . . ?
O2 Cl1 O4 111.4(3) . . ?
O3 Cl1 O1 108.3(2) . . ?
O3 Cl1 O4 110.4(2) . . ?
O4 Cl1 O1 107.91(18) . . ?
O5 Cl2 O7 111.6(2) . . ?
O5 Cl2 O8 109.0(2) . . ?
O6 Cl2 O5 109.6(2) . . ?
O6 Cl2 O7 110.1(2) . . ?
O6 Cl2 O8 109.0(2) . . ?
O7 Cl2 O8 107.50(19) . . ?
O10 Cl3 O9 109.41(19) . . ?
O10 Cl3 O12 108.8(2) . . ?
O11 Cl3 O9 108.7(2) . . ?
O11 Cl3 O10 113.2(3) . . ?
O11 Cl3 O12 109.8(2) . . ?
O12 Cl3 O9 106.72(19) . . ?
O13A Cl4 O14A 117.5(7) . . ?
O13A Cl4 O15A 116.7(7) . . ?
O13A Cl4 O16A 102.2(6) . . ?
O14 Cl4 O13 100.2(5) . . ?
O14A Cl4 O15A 114.7(7) . . ?
O14A Cl4 O16A 100.4(7) . . ?
O15 Cl4 O13 106.7(4) . . ?
O15 Cl4 O14 108.0(4) . . ?
O15A Cl4 O16A 101.0(6) . . ?
O16 Cl4 O13 105.6(5) . . ?
O16 Cl4 O14 110.4(5) . . ?
O16 Cl4 O15 123.3(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
C1 C2 1.388(4) . ?
C1 C6 1.393(5) . ?
C1 N1 1.428(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 C5 1.378(5) . ?
C4 I1 2.092(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.460(4) . ?
C7 N1 1.284(4) . ?
C8 C9 1.389(4) . ?
C8 N2 1.343(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 C13 1.460(4) . ?
C12 N2 1.352(4) . ?
C13 H13 0.9500 . ?
C13 N3 1.289(4) . ?
C14 C15 1.394(5) . ?
C14 C19 1.396(4) . ?
C14 N3 1.422(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 C18 1.381(6) . ?
C17 I2 2.073(4) . ?
C17 I2A 2.158(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(5) . ?
C20 C25 1.389(5) . ?
C20 N4 1.427(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 C24 1.385(5) . ?
C23 I3 2.097(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.461(4) . ?
C26 N4 1.285(4) . ?
C27 C28 1.384(4) . ?
C27 N5 1.350(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 C32 1.460(4) . ?
C31 N5 1.346(4) . ?
C32 H32 0.9500 . ?
C32 N6 1.285(4) . ?
C33 C34 1.393(4) . ?
C33 C38 1.388(5) . ?
C33 N6 1.428(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 C37 1.382(4) . ?
C36 I4 2.098(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(5) . ?
C38 H38 0.9500 . ?
Co1 N1 2.104(3) . ?
Co1 N2 1.904(2) . ?
Co1 N3 2.123(3) . ?
Co1 N4 2.143(2) . ?
Co1 N5 1.910(2) . ?
Co1 N6 2.100(2) . ?
C39 C40 1.396(4) . ?
C39 C44 1.385(5) . ?
C39 N7 1.428(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(6) . ?
C42 C43 1.384(5) . ?
C42 I5 2.093(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.461(4) . ?
C45 N7 1.294(4) . ?
C46 C47 1.383(5) . ?
C46 N8 1.347(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C50 C51 1.449(5) . ?
C50 N8 1.347(4) . ?
C51 H51 0.9500 . ?
C51 N9 1.292(4) . ?
C52 C53 1.394(4) . ?
C52 C57 1.385(4) . ?
C52 N9 1.425(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(5) . ?
C55 C56 1.386(5) . ?
C55 I6 2.096(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(4) . ?
C58 C63 1.392(4) . ?
C58 N10 1.425(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(5) . ?
C61 C62 1.388(4) . ?
C61 I7 2.107(4) . ?
C61 I7A 2.063(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.457(4) . ?
C64 N10 1.286(4) . ?
C65 C66 1.385(4) . ?
C65 N11 1.349(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(4) . ?
C69 C70 1.462(4) . ?
C69 N11 1.345(4) . ?
C70 H70 0.9500 . ?
C70 N12 1.274(4) . ?
C71 C72 1.384(5) . ?
C71 C76 1.394(4) . ?
C71 N12 1.425(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.389(4) . ?
C74 C75 1.376(5) . ?
C74 I8 2.102(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.387(4) . ?
C76 H76 0.9500 . ?
Co2 N7 2.040(2) . ?
Co2 N8 1.873(2) . ?
Co2 N9 2.012(2) . ?
Co2 N10 2.206(2) . ?
Co2 N11 1.930(2) . ?
Co2 N12 2.213(2) . ?
C77 C78 1.450(6) . ?
C77 N13 1.128(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.453(7) . ?
C79 N14 1.136(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
Cl1 O1 1.429(3) . ?
Cl1 O2 1.407(4) . ?
Cl1 O3 1.425(3) . ?
Cl1 O4 1.425(3) . ?
Cl2 O5 1.417(3) . ?
Cl2 O6 1.415(3) . ?
Cl2 O7 1.427(3) . ?
Cl2 O8 1.431(3) . ?
Cl3 O9 1.448(3) . ?
Cl3 O10 1.422(3) . ?
Cl3 O11 1.399(3) . ?
Cl3 O12 1.446(3) . ?
Cl4 O13 1.529(6) . ?
Cl4 O13A 1.362(8) . ?
Cl4 O14 1.492(7) . ?
Cl4 O14A 1.389(9) . ?
Cl4 O15 1.395(6) . ?
Cl4 O15A 1.396(9) . ?
Cl4 O16 1.333(6) . ?
Cl4 O16A 1.566(9) . ?
