# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_a
_audit_block_doi                 10.5517/ccdc.csd.cc266p8d
_database_code_depnum_ccdc_archive 'CCDC 2032213'
loop_
_audit_author_name
_audit_author_address
'Alexander Smolyakov'
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C42 H53.25 Co N4 O2, C H Cl3'
_chemical_formula_sum            'C43 H54.25 Cl3 Co I N4 O2'
_chemical_formula_weight         951.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.187(13)
_cell_length_b                   21.066(11)
_cell_length_c                   19.749(10)
_cell_angle_alpha                90
_cell_angle_beta                 126.263(10)
_cell_angle_gamma                90
_cell_volume                     8785(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3789
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.414
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3898
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9048
_reflns_number_total             11673
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.034
_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)+(0.0621P)²+32.8818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H17D(0.25)
3.a Ternary CH refined with riding coordinates:
 C1S(H1S)
3.b Secondary CH2 refined with riding coordinates:
 N2A(H2AA,H2AB), N2B(H2BA,H2BB)
3.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C4A(H4A), C4B(H4B), C5A(H5A),
 C5B(H5B), C7A(H7A), C7B(H7B), C9A(H9A), C9B(H9B), C11A(H11A), C11B(H11B)
3.d Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C16A(H16A,H16B,H16C), C16B(H16D,
 H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C19A(H19A,H19B,H19C),
 C19B(H19D,H19E,H19F), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C21A(H21B,
 H21A,H21C), C21B(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.59941(2) 0.66822(2) 0.26099(2) 0.02669(7) Uani 1 1 d . . . . .
Co1 Co 0.62097(2) 0.65738(2) 0.51149(2) 0.01442(9) Uani 1 1 d . . . . .
O1A O 0.59656(9) 0.70934(10) 0.56512(13) 0.0181(4) Uani 1 1 d . . . . .
O1B O 0.66433(9) 0.60314(10) 0.60540(12) 0.0174(4) Uani 1 1 d . . . . .
N1A N 0.55049(11) 0.60187(12) 0.46404(15) 0.0156(5) Uani 1 1 d . . . . .
N1B N 0.69050(11) 0.71381(12) 0.55324(15) 0.0156(5) Uani 1 1 d . . . . .
N2A N 0.64784(12) 0.60152(13) 0.45797(16) 0.0191(5) Uani 1 1 d . . . . .
H2AA H 0.6447 0.6225 0.4154 0.023 Uiso 1 1 calc R . . . .
H2AB H 0.6890 0.5898 0.4962 0.023 Uiso 1 1 calc R . . . .
N2B N 0.57496(11) 0.71382(12) 0.41308(15) 0.0181(5) Uani 1 1 d . . . . .
H2BA H 0.5681 0.6936 0.3677 0.022 Uiso 1 1 calc R . . . .
H2BB H 0.5367 0.7243 0.4011 0.022 Uiso 1 1 calc R . . . .
C1A C 0.60750(14) 0.54532(15) 0.42527(18) 0.0196(6) Uani 1 1 d . . . . .
C1B C 0.61229(13) 0.77092(15) 0.43114(18) 0.0177(6) Uani 1 1 d . . . . .
C2A C 0.61813(17) 0.49419(18) 0.3908(2) 0.0289(7) Uani 1 1 d . . . . .
H2A H 0.6524 0.4949 0.3865 0.035 Uiso 1 1 calc R . . . .
C2B C 0.58965(15) 0.82328(16) 0.3778(2) 0.0236(6) Uani 1 1 d . . . . .
H2B H 0.5487 0.8223 0.3257 0.028 Uiso 1 1 calc R . . . .
C3A C 0.57805(18) 0.44195(18) 0.3625(2) 0.0331(8) Uani 1 1 d . . . . .
H3A H 0.5847 0.4069 0.3383 0.040 Uiso 1 1 calc R . . . .
C3B C 0.62738(16) 0.87681(16) 0.4013(2) 0.0260(7) Uani 1 1 d . . . . .
H3B H 0.6122 0.9128 0.3654 0.031 Uiso 1 1 calc R . . . .
C4A C 0.52809(17) 0.44089(17) 0.3695(2) 0.0305(7) Uani 1 1 d . . . . .
H4A H 0.5017 0.4045 0.3517 0.037 Uiso 1 1 calc R . . . .
C4B C 0.68736(15) 0.87794(16) 0.4772(2) 0.0248(7) Uani 1 1 d . . . . .
H4B H 0.7125 0.9152 0.4932 0.030 Uiso 1 1 calc R . . . .
C5A C 0.51665(15) 0.49252(16) 0.4023(2) 0.0242(6) Uani 1 1 d . . . . .
H5A H 0.4822 0.4919 0.4063 0.029 Uiso 1 1 calc R . . . .
C5B C 0.71137(15) 0.82511(15) 0.5302(2) 0.0213(6) Uani 1 1 d . . . . .
H5B H 0.7527 0.8260 0.5817 0.026 Uiso 1 1 calc R . . . .
C6A C 0.55631(13) 0.54555(15) 0.42959(18) 0.0180(6) Uani 1 1 d . . . . .
C6B C 0.67327(13) 0.77055(14) 0.50600(18) 0.0170(6) Uani 1 1 d . . . . .
C7A C 0.49909(14) 0.61522(15) 0.45723(19) 0.0194(6) Uani 1 1 d . . . . .
H7A H 0.4643 0.5869 0.4252 0.023 Uiso 1 1 calc R . . . .
C7B C 0.74811(13) 0.70362(15) 0.61962(18) 0.0178(6) Uani 1 1 d . . . . .
H7B H 0.7795 0.7339 0.6323 0.021 Uiso 1 1 calc R . . . .
C8A C 0.49060(13) 0.66868(14) 0.49381(19) 0.0176(6) Uani 1 1 d . . . . .
C8B C 0.76756(13) 0.65064(14) 0.67455(18) 0.0158(5) Uani 1 1 d . . . . .
C9A C 0.42953(14) 0.67600(15) 0.4756(2) 0.0216(6) Uani 1 1 d . . . . .
H9A H 0.3967 0.6473 0.4377 0.026 Uiso 1 1 calc R . . . .
C9B C 0.83342(13) 0.64765(15) 0.74176(19) 0.0187(6) Uani 1 1 d . . . . .
H9B H 0.8610 0.6788 0.7450 0.022 Uiso 1 1 calc R . . . .
C10A C 0.41680(14) 0.72314(15) 0.5113(2) 0.0205(6) Uani 1 1 d . . . . .
C10B C 0.85806(13) 0.60107(14) 0.80186(18) 0.0166(5) Uani 1 1 d . . . . .
C11A C 0.46850(14) 0.76208(16) 0.57120(19) 0.0214(6) Uani 1 1 d . . . . .
H11A H 0.4608 0.7939 0.5983 0.026 Uiso 1 1 calc R . . . .
C11B C 0.81429(14) 0.55706(14) 0.79498(19) 0.0180(6) Uani 1 1 d . . . . .
H11B H 0.8306 0.5246 0.8362 0.022 Uiso 1 1 calc R . . . .
C12A C 0.52923(14) 0.75725(15) 0.59311(18) 0.0187(6) Uani 1 1 d . . . . .
C12B C 0.74964(13) 0.55779(14) 0.73279(18) 0.0152(5) Uani 1 1 d . . . . .
C13A C 0.54090(13) 0.71088(14) 0.55037(18) 0.0163(5) Uani 1 1 d . . . . .
C13B C 0.72494(12) 0.60448(14) 0.66771(17) 0.0149(5) Uani 1 1 d . . . . .
C14A C 0.35032(14) 0.73402(16) 0.4882(2) 0.0232(6) Uani 1 1 d . . . . .
C14B C 0.92927(13) 0.59530(15) 0.87235(19) 0.0197(6) Uani 1 1 d . . . . .
C15A C 0.30657(16) 0.67735(18) 0.4414(3) 0.0312(8) Uani 1 1 d . . . . .
H15A H 0.3011 0.6712 0.3882 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.2653 0.6854 0.4300 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.3253 0.6391 0.4760 0.047 Uiso 1 1 calc GR . . . .
C15B C 0.96132(16) 0.66046(17) 0.8906(2) 0.0303(8) Uani 1 1 d . . . . .
H15D H 0.9568 0.6757 0.8404 0.045 Uiso 1 1 calc GR . . . .
H15E H 1.0064 0.6566 0.9370 0.045 Uiso 1 1 calc GR . . . .
H15F H 0.9413 0.6906 0.9059 0.045 Uiso 1 1 calc GR . . . .
C16A C 0.32108(18) 0.7925(2) 0.4307(3) 0.0460(11) Uani 1 1 d . . . . .
H16A H 0.3473 0.8299 0.4606 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.2783 0.7996 0.4148 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.3190 0.7854 0.3801 0.069 Uiso 1 1 calc GR . . . .
C16B C 0.94119(16) 0.57167(18) 0.9543(2) 0.0286(7) Uani 1 1 d . . . . .
H16D H 0.9198 0.5999 0.9698 0.043 Uiso 1 1 calc GR . . . .
H16E H 0.9868 0.5716 0.9993 0.043 Uiso 1 1 calc GR . . . .
H16F H 0.9245 0.5285 0.9462 0.043 Uiso 1 1 calc GR . . . .
C17A C 0.35369(18) 0.7444(2) 0.5679(3) 0.0408(10) Uani 1 1 d . . . . .
H17A H 0.3763 0.7088 0.6067 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.3107 0.7468 0.5527 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.3763 0.7840 0.5952 0.061 Uiso 1 1 calc GR . . . .
C17B C 0.95904(17) 0.5479(2) 0.8453(2) 0.0392(10) Uani 1 1 d . . . . .
H17D H 0.9375 0.5069 0.8321 0.059 Uiso 0.25 1 calc GR . P . .
H17E H 1.0041 0.5426 0.8911 0.059 Uiso 1 1 calc GR . . . .
H17F H 0.9545 0.5643 0.7955 0.059 Uiso 1 1 calc GR . . . .
C18A C 0.58425(15) 0.79804(17) 0.6630(2) 0.0260(7) Uani 1 1 d . . . . .
C18B C 0.70457(13) 0.51140(14) 0.73388(19) 0.0183(6) Uani 1 1 d . . . . .
C19A C 0.63543(18) 0.7537(2) 0.7326(2) 0.0370(9) Uani 1 1 d . . . . .
H19A H 0.6167 0.7271 0.7533 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.6697 0.7793 0.7790 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.6525 0.7267 0.7099 0.056 Uiso 1 1 calc GR . . . .
C19B C 0.74091(16) 0.46500(17) 0.8091(2) 0.0312(8) Uani 1 1 d . . . . .
H19D H 0.7703 0.4396 0.8050 0.047 Uiso 1 1 calc GR . . . .
H19E H 0.7107 0.4369 0.8082 0.047 Uiso 1 1 calc GR . . . .
H19F H 0.7647 0.4892 0.8617 0.047 Uiso 1 1 calc GR . . . .
C20A C 0.61395(17) 0.83973(18) 0.6307(3) 0.0322(8) Uani 1 1 d . . . . .
H20A H 0.6291 0.8127 0.6056 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.6496 0.8636 0.6777 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.5821 0.8694 0.5884 0.048 Uiso 1 1 calc GR . . . .
C20B C 0.66716(16) 0.47077(17) 0.6539(2) 0.0279(7) Uani 1 1 d . . . . .
H20D H 0.6372 0.4977 0.6057 0.042 Uiso 1 1 calc GR . . . .
H20E H 0.6439 0.4377 0.6602 0.042 Uiso 1 1 calc GR . . . .
H20F H 0.6965 0.4510 0.6448 0.042 Uiso 1 1 calc GR . . . .
C21A C 0.56218(18) 0.8429(2) 0.7025(3) 0.0405(10) Uani 1 1 d . . . . .
H21B H 0.5294 0.8715 0.6593 0.061 Uiso 1 1 calc GR . . . .
H21A H 0.5983 0.8679 0.7470 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.5448 0.8179 0.7263 0.061 Uiso 1 1 calc GR . . . .
C21B C 0.65860(15) 0.55045(17) 0.7425(2) 0.0241(7) Uani 1 1 d . . . . .
H21D H 0.6829 0.5750 0.7947 0.036 Uiso 1 1 calc GR . . . .
H21E H 0.6297 0.5216 0.7436 0.036 Uiso 1 1 calc GR . . . .
H21F H 0.6341 0.5794 0.6946 0.036 Uiso 1 1 calc GR . . . .
Cl1S Cl 0.90790(5) 0.44319(5) 0.62579(8) 0.0471(3) Uani 1 1 d . . . . .
Cl2S Cl 0.77630(7) 0.43395(8) 0.48434(7) 0.0707(4) Uani 1 1 d . . . . .
Cl3S Cl 0.80940(5) 0.47660(5) 0.64412(7) 0.0386(2) Uani 1 1 d . . . . .
C1S C 0.83053(18) 0.42667(18) 0.5934(2) 0.0315(8) Uani 1 1 d . . . . .
H1S H 0.8294 0.3818 0.6091 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1A 1.879(2) . ?
Co1 O1B 1.882(2) . ?
Co1 N1A 1.899(3) . ?
Co1 N1B 1.906(3) . ?
Co1 N2A 1.969(3) . ?
Co1 N2B 1.968(3) . ?
O1A C13A 1.307(3) . ?
O1B C13B 1.313(3) . ?
N1A C6A 1.420(4) . ?
N1A C7A 1.302(4) . ?
N1B C6B 1.416(4) . ?
N1B C7B 1.304(4) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A C1A 1.459(4) . ?
N2B H2BA 0.9100 . ?
N2B H2BB 0.9100 . ?
N2B C1B 1.455(4) . ?
C1A C2A 1.388(5) . ?
C1A C6A 1.393(4) . ?
C1B C2B 1.393(4) . ?
C1B C6B 1.394(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.390(5) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.386(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.395(5) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.389(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.386(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.397(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.398(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.407(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.425(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.424(4) . ?
C8A C9A 1.425(4) . ?
C8A C13A 1.426(4) . ?
C8B C9B 1.426(4) . ?
C8B C13B 1.425(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.368(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.372(4) . ?
C10A C11A 1.418(4) . ?
C10A C14A 1.533(4) . ?
C10B C11B 1.417(4) . ?
C10B C14B 1.536(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.383(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.384(4) . ?
C12A C13A 1.437(4) . ?
C12A C18A 1.538(4) . ?
C12B C13B 1.433(4) . ?
C12B C18B 1.542(4) . ?
C14A C15A 1.530(5) . ?
C14A C16A 1.539(5) . ?
C14A C17A 1.539(5) . ?
C14B C15B 1.537(5) . ?
C14B C16B 1.539(4) . ?
C14B C17B 1.543(5) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A C19A 1.542(5) . ?
C18A C20A 1.539(5) . ?
C18A C21A 1.539(5) . ?
C18B C19B 1.548(4) . ?
C18B C20B 1.535(4) . ?
C18B C21B 1.548(4) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
Cl1S C1S 1.762(4) . ?
Cl2S C1S 1.750(4) . ?
Cl3S C1S 1.752(4) . ?
C1S H1S 1.0000 . ?

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
O1A Co1 O1B 90.36(10) . . ?
O1A Co1 N1A 94.68(10) . . ?
O1A Co1 N1B 87.09(10) . . ?
O1A Co1 N2A 178.48(11) . . ?
O1A Co1 N2B 89.49(11) . . ?
O1B Co1 N1A 87.49(10) . . ?
O1B Co1 N1B 95.00(10) . . ?
O1B Co1 N2A 88.12(11) . . ?
O1B Co1 N2B 179.52(10) . . ?
N1A Co1 N1B 176.94(11) . . ?
N1A Co1 N2A 85.33(11) . . ?
N1A Co1 N2B 92.06(11) . . ?
N1B Co1 N2A 92.97(11) . . ?
N1B Co1 N2B 85.45(11) . . ?
N2B Co1 N2A 92.03(12) . . ?
C13A O1A Co1 126.53(19) . . ?
C13B O1B Co1 126.92(19) . . ?
C6A N1A Co1 113.75(19) . . ?
C7A N1A Co1 124.2(2) . . ?
C7A N1A C6A 121.9(3) . . ?
C6B N1B Co1 113.01(18) . . ?
C7B N1B Co1 125.0(2) . . ?
C7B N1B C6B 122.0(3) . . ?
Co1 N2A H2AA 109.9 . . ?
Co1 N2A H2AB 109.9 . . ?
H2AA N2A H2AB 108.3 . . ?
C1A N2A Co1 109.13(19) . . ?
C1A N2A H2AA 109.9 . . ?
C1A N2A H2AB 109.9 . . ?
Co1 N2B H2BA 109.9 . . ?
Co1 N2B H2BB 109.9 . . ?
H2BA N2B H2BB 108.3 . . ?
C1B N2B Co1 109.10(18) . . ?
C1B N2B H2BA 109.9 . . ?
C1B N2B H2BB 109.9 . . ?
C2A C1A N2A 123.0(3) . . ?
C2A C1A C6A 120.8(3) . . ?
C6A C1A N2A 116.2(3) . . ?
C2B C1B N2B 123.1(3) . . ?
C2B C1B C6B 121.0(3) . . ?
C6B C1B N2B 115.9(3) . . ?
C1A C2A H2A 120.4 . . ?
C1A C2A C3A 119.2(3) . . ?
C3A C2A H2A 120.4 . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B C1B 119.4(3) . . ?
C3B C2B H2B 120.3 . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.2(3) . . ?
C4A C3A H3A 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C2B C3B C4B 120.2(3) . . ?
C4B C3B H3B 119.9 . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(3) . . ?
C5A C4A H4A 119.7 . . ?
C3B C4B H4B 119.5 . . ?
C3B C4B C5B 121.0(3) . . ?
C5B C4B H4B 119.5 . . ?
C4A C5A H5A 120.3 . . ?
C4A C5A C6A 119.3(3) . . ?
C6A C5A H5A 120.3 . . ?
C4B C5B H5B 120.6 . . ?
C4B C5B C6B 118.8(3) . . ?
C6B C5B H5B 120.6 . . ?
C1A C6A N1A 114.3(3) . . ?
C1A C6A C5A 119.8(3) . . ?
C5A C6A N1A 125.9(3) . . ?
C1B C6B N1B 115.0(3) . . ?
C1B C6B C5B 119.5(3) . . ?
C5B C6B N1B 125.4(3) . . ?
N1A C7A H7A 117.3 . . ?
N1A C7A C8A 125.5(3) . . ?
C8A C7A H7A 117.3 . . ?
N1B C7B H7B 117.5 . . ?
N1B C7B C8B 125.1(3) . . ?
C8B C7B H7B 117.5 . . ?
C7A C8A C9A 116.5(3) . . ?
C7A C8A C13A 122.8(3) . . ?
C9A C8A C13A 120.6(3) . . ?
C7B C8B C9B 115.7(3) . . ?
C7B C8B C13B 123.7(3) . . ?
C13B C8B C9B 120.4(3) . . ?
C8A C9A H9A 119.1 . . ?
C10A C9A C8A 121.9(3) . . ?
C10A C9A H9A 119.1 . . ?
C8B C9B H9B 119.1 . . ?
C10B C9B C8B 121.9(3) . . ?
C10B C9B H9B 119.1 . . ?
C9A C10A C11A 116.5(3) . . ?
C9A C10A C14A 122.3(3) . . ?
C11A C10A C14A 121.2(3) . . ?
C9B C10B C11B 116.4(3) . . ?
C9B C10B C14B 122.6(3) . . ?
C11B C10B C14B 121.0(3) . . ?
C10A C11A H11A 117.5 . . ?
C12A C11A C10A 124.9(3) . . ?
C12A C11A H11A 117.5 . . ?
C10B C11B H11B 117.5 . . ?
C12B C11B C10B 125.0(3) . . ?
C12B C11B H11B 117.5 . . ?
C11A C12A C13A 118.1(3) . . ?
C11A C12A C18A 122.2(3) . . ?
C13A C12A C18A 119.7(3) . . ?
C11B C12B C13B 118.0(3) . . ?
C11B C12B C18B 121.7(3) . . ?
C13B C12B C18B 120.3(2) . . ?
O1A C13A C8A 123.4(3) . . ?
O1A C13A C12A 118.8(3) . . ?
C8A C13A C12A 117.7(3) . . ?
O1B C13B C8B 123.3(3) . . ?
O1B C13B C12B 118.7(3) . . ?
C8B C13B C12B 118.1(2) . . ?
C10A C14A C16A 108.7(3) . . ?
C10A C14A C17A 110.4(3) . . ?
C15A C14A C10A 112.1(3) . . ?
C15A C14A C16A 108.1(3) . . ?
C15A C14A C17A 107.3(3) . . ?
C16A C14A C17A 110.1(3) . . ?
C10B C14B C15B 110.1(3) . . ?
C10B C14B C16B 111.2(3) . . ?
C10B C14B C17B 109.2(3) . . ?
C15B C14B C16B 107.4(3) . . ?
C15B C14B C17B 109.9(3) . . ?
C16B C14B C17B 109.0(3) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C12A C18A C19A 108.7(3) . . ?
C12A C18A C20A 112.5(3) . . ?
C12A C18A C21A 111.4(3) . . ?
C20A C18A C19A 109.2(3) . . ?
C20A C18A C21A 107.0(3) . . ?
C21A C18A C19A 107.9(3) . . ?
C12B C18B C19B 111.9(2) . . ?
C12B C18B C21B 108.4(2) . . ?
C20B C18B C12B 111.5(3) . . ?
C20B C18B C19B 106.9(3) . . ?
C20B C18B C21B 110.2(3) . . ?
C21B C18B C19B 107.9(3) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21B C21A H21A 109.5 . . ?
H21B C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
Cl1S C1S H1S 108.2 . . ?
Cl2S C1S Cl1S 110.6(2) . . ?
Cl2S C1S Cl3S 110.5(2) . . ?
Cl2S C1S H1S 108.2 . . ?
Cl3S C1S Cl1S 111.0(2) . . ?
Cl3S C1S H1S 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
