# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2161941'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Co2
_chemical_formula_moiety         'C42 H38 Co2 N14 O8, 4(Cl O4)'
_chemical_formula_sum            'C42 H38 Cl4 Co2 N14 O24'
_chemical_formula_weight         1382.52
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.4910(14)
_cell_length_b                   9.5103(12)
_cell_length_c                   25.965(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.001(4)
_cell_angle_gamma                90
_cell_volume                     2589.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.8455.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2367
_reflns_number_total             4575
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0070(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1636P)²+9.8948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.3228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 Cl2-O12 = Cl2-O9 = Cl2-O11 = Cl2-O10
 1.44 with sigma of 0.01
 O12-O9 = O12-O11 = O12-O10 = O9-O11 = O9-O10 = O11-O10
 2.35 with sigma of 0.02
 Co1-H1
 2.823552 with sigma of 0.02
 C1-H1
 1.889089 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 O4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C3(H3A), C4(H4A), C5(H5A), C7(H7), C10(H10), C11(H11),
 C12(H12), C15(H15), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.23030(12) 0.75090(13) 0.36517(5) 0.0559(5) Uani 1 1 d D . . . .
O1 O 0.2742(7) 0.9043(7) 0.3073(2) 0.0697(18) Uani 1 1 d D . . . .
H1 H 0.263(8) 0.9937(14) 0.3064(12) 0.105 Uiso 1 1 d D U . . .
O2 O 0.1114(7) 0.6479(7) 0.4684(2) 0.0710(19) Uani 1 1 d . . . . .
O3 O 0.4741(7) 0.2838(8) 0.6538(2) 0.0709(19) Uani 1 1 d . . . . .
O4 O 0.9687(6) 0.2456(7) 0.6597(3) 0.0697(18) Uani 1 1 d . . . . .
H4 H 1.005011 0.284515 0.684300 0.105 Uiso 1 1 d R U . . .
N1 N 0.2828(7) 0.6346(8) 0.3031(3) 0.0540(18) Uani 1 1 d . . . . .
N2 N 0.2533(7) 0.5335(8) 0.3949(3) 0.0529(18) Uani 1 1 d . . . . .
N3 N 0.2525(7) 0.4839(8) 0.4450(2) 0.0573(19) Uani 1 1 d . . . . .
H3 H 0.295599 0.410301 0.453879 0.069 Uiso 1 1 calc R U . . .
N4 N 0.3025(6) 0.4187(7) 0.5450(2) 0.0470(16) Uani 1 1 d . . . . .
N5 N 0.5044(7) 0.2543(7) 0.5685(3) 0.0517(17) Uani 1 1 d . . . . .
H5 H 0.473615 0.262593 0.537472 0.062 Uiso 1 1 calc R U . . .
N6 N 0.6216(7) 0.1903(8) 0.5785(3) 0.0521(17) Uani 1 1 d . . . . .
N7 N 0.8503(7) 0.0930(8) 0.5926(3) 0.0574(19) Uani 1 1 d . . . . .
C1 C 0.2795(10) 0.8535(11) 0.2567(4) 0.072(3) Uani 1 1 d D . . . .
H1A H 0.348192 0.899476 0.239171 0.086 Uiso 1 1 calc R U . . .
H1B H 0.200050 0.874167 0.237985 0.086 Uiso 1 1 calc R U . . .
C2 C 0.3016(10) 0.6963(12) 0.2579(4) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.3470(11) 0.6211(15) 0.2176(4) 0.086(4) Uani 1 1 d . . . . .
H3A H 0.360957 0.665352 0.186363 0.104 Uiso 1 1 calc R U . . .
C4 C 0.3714(13) 0.4841(16) 0.2231(4) 0.095(4) Uani 1 1 d . . . . .
H4A H 0.403005 0.433376 0.195698 0.113 Uiso 1 1 calc R U . . .
C5 C 0.3499(11) 0.4168(12) 0.2695(4) 0.080(3) Uani 1 1 d . . . . .
H5A H 0.364652 0.320962 0.273603 0.096 Uiso 1 1 calc R U . . .
C6 C 0.3064(9) 0.4967(11) 0.3088(3) 0.060(2) Uani 1 1 d . . . . .
C7 C 0.2902(9) 0.4449(10) 0.3608(3) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.305800 0.351317 0.369300 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1822(9) 0.5534(9) 0.4801(3) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.2006(8) 0.5006(9) 0.5339(3) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.1174(8) 0.5457(10) 0.5709(4) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.048028 0.602165 0.561489 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1378(10) 0.5066(11) 0.6215(4) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.081609 0.533163 0.646688 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2451(9) 0.4261(10) 0.6338(3) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.264245 0.400739 0.667781 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3232(8) 0.3842(9) 0.5947(3) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.4407(9) 0.3031(10) 0.6089(3) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.6540(9) 0.0940(10) 0.5472(4) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.599168 0.065277 0.520328 0.073 Uiso 1 1 calc R U . . .
C16 C 0.7792(9) 0.0307(10) 0.5549(3) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.8245(11) -0.0778(11) 0.5265(4) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.774470 -0.118512 0.500225 0.086 Uiso 1 1 calc R U . . .
C18 C 0.9467(12) -0.1258(12) 0.5377(5) 0.082(3) Uani 1 1 d . . . . .
H18 H 0.979111 -0.200463 0.519080 0.098 Uiso 1 1 calc R U . . .
C19 C 1.0195(10) -0.0647(12) 0.5755(5) 0.079(3) Uani 1 1 d . . . . .
H19 H 1.101482 -0.097562 0.583100 0.095 Uiso 1 1 calc R U . . .
C20 C 0.9696(10) 0.0499(11) 0.6036(4) 0.067(3) Uani 1 1 d . . . . .
C21 C 1.0395(11) 0.1230(13) 0.6447(5) 0.085(3) Uani 1 1 d . . . . .
H21A H 1.052345 0.060898 0.674031 0.101 Uiso 1 1 calc R U . . .
H21B H 1.122550 0.151188 0.632985 0.101 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0760(6) 0.2127(7) 0.2861(2) 0.180(2) Uani 1 1 d D U . . .
O9 O -0.0489(12) 0.169(2) 0.3065(7) 0.303(8) Uani 1 1 d D U . . .
O10 O 0.1683(8) 0.1619(9) 0.3219(3) 0.103(3) Uani 1 1 d D U . . .
O11 O 0.0907(10) 0.1353(10) 0.2403(3) 0.124(3) Uani 1 1 d D U . . .
O12 O 0.0542(14) 0.3541(10) 0.2811(5) 0.186(5) Uani 1 1 d D U . . .
Cl1 Cl 0.5397(3) 0.2120(4) 0.41702(12) 0.0895(10) Uani 1 1 d . . . . .
O5 O 0.4563(8) 0.2485(10) 0.4565(3) 0.100(3) Uani 1 1 d . . . . .
O6 O 0.6286(14) 0.129(2) 0.4291(5) 0.218(7) Uani 1 1 d . U . . .
O7 O 0.4548(16) 0.1293(14) 0.3827(6) 0.189(6) Uani 1 1 d . U . . .
O8 O 0.5595(10) 0.3228(10) 0.3833(3) 0.119(3) Uani 1 1 d . . . . .


_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 O1 2.156(6) . ?
Co1 O4 2.164(7) 3_666 ?
Co1 N1 2.045(7) . ?
Co1 N2 2.217(7) . ?
Co1 N6 2.171(7) 3_666 ?
Co1 N7 2.046(8) 3_666 ?
O1 H1 0.858(10) . ?
O1 C1 1.403(12) . ?
O2 C8 1.199(10) . ?
O3 C14 1.220(10) . ?
O4 H4 0.8202 . ?
O4 C21 1.444(13) . ?
N1 C2 1.334(11) . ?
N1 C6 1.341(12) . ?
N2 N3 1.386(9) . ?
N2 C7 1.290(11) . ?
N3 H3 0.8600 . ?
N3 C8 1.363(11) . ?
N4 C9 1.346(10) . ?
N4 C13 1.341(10) . ?
N5 H5 0.8600 . ?
N5 N6 1.388(10) . ?
N5 C14 1.346(11) . ?
N6 C15 1.278(11) . ?
N7 C16 1.347(11) . ?
N7 C20 1.339(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.513(15) . ?
C2 C3 1.367(15) . ?
C3 H3A 0.9300 . ?
C3 C4 1.334(17) . ?
C4 H4A 0.9300 . ?
C4 C5 1.390(16) . ?
C5 H5A 0.9300 . ?
C5 C6 1.363(13) . ?
C6 C7 1.455(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.490(11) . ?
C9 C10 1.388(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(12) . ?
C13 C14 1.489(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.452(13) . ?
C16 C17 1.364(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.354(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.421(15) . ?
C20 C21 1.451(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
Cl2 O9 1.489(9) . ?
Cl2 O10 1.405(7) . ?
Cl2 O11 1.410(7) . ?
Cl2 O12 1.370(8) . ?
Cl1 O5 1.415(8) . ?
Cl1 O6 1.255(12) . ?
Cl1 O7 1.467(14) . ?
Cl1 O8 1.391(9) . ?

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
O1 Co1 O4 90.5(3) . 3_666 ?
O1 Co1 N2 148.3(3) . . ?
O1 Co1 N6 97.5(3) . 3_666 ?
O4 Co1 N2 102.1(3) 3_666 . ?
O4 Co1 N6 149.1(3) 3_666 3_666 ?
N1 Co1 O1 75.4(3) . . ?
N1 Co1 O4 93.3(3) . 3_666 ?
N1 Co1 N2 75.0(3) . . ?
N1 Co1 N6 117.7(3) . 3_666 ?
N1 Co1 N7 160.4(3) . 3_666 ?
N6 Co1 N2 86.5(3) 3_666 . ?
N7 Co1 O1 89.1(3) 3_666 . ?
N7 Co1 O4 74.7(3) 3_666 3_666 ?
N7 Co1 N2 122.1(3) 3_666 . ?
N7 Co1 N6 75.6(3) 3_666 3_666 ?
Co1 O1 H1 131(2) . . ?
C1 O1 Co1 115.9(6) . . ?
C1 O1 H1 109(2) . . ?
Co1 O4 H4 130.0 3_666 . ?
C21 O4 Co1 115.6(6) . 3_666 ?
C21 O4 H4 110.2 . . ?
C2 N1 Co1 120.5(7) . . ?
C2 N1 C6 119.6(8) . . ?
C6 N1 Co1 119.8(6) . . ?
N3 N2 Co1 129.9(5) . . ?
C7 N2 Co1 113.7(6) . . ?
C7 N2 N3 115.6(8) . . ?
N2 N3 H3 120.5 . . ?
C8 N3 N2 119.0(7) . . ?
C8 N3 H3 120.5 . . ?
C13 N4 C9 116.6(7) . . ?
N6 N5 H5 121.1 . . ?
C14 N5 H5 121.1 . . ?
C14 N5 N6 117.8(7) . . ?
N5 N6 Co1 128.4(5) . 3_666 ?
C15 N6 Co1 114.4(6) . 3_666 ?
C15 N6 N5 116.7(8) . . ?
C16 N7 Co1 118.7(6) . 3_666 ?
C20 N7 Co1 120.6(7) . 3_666 ?
C20 N7 C16 120.7(8) . . ?
O1 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
O1 C1 C2 109.4(7) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C2 C1 115.2(9) . . ?
N1 C2 C3 120.7(11) . . ?
C3 C2 C1 124.0(9) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0(11) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.4(10) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 C4 117.4(11) . . ?
C6 C5 H5A 121.3 . . ?
N1 C6 C5 121.9(9) . . ?
N1 C6 C7 113.9(8) . . ?
C5 C6 C7 124.0(10) . . ?
N2 C7 C6 117.6(9) . . ?
N2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
O2 C8 N3 122.6(8) . . ?
O2 C8 C9 123.3(8) . . ?
N3 C8 C9 114.1(8) . . ?
N4 C9 C8 118.1(7) . . ?
N4 C9 C10 123.1(8) . . ?
C10 C9 C8 118.7(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.8(8) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(8) . . ?
C13 C12 H12 120.5 . . ?
N4 C13 C12 123.6(8) . . ?
N4 C13 C14 118.1(7) . . ?
C12 C13 C14 118.2(8) . . ?
O3 C14 N5 124.1(8) . . ?
O3 C14 C13 121.5(8) . . ?
N5 C14 C13 114.5(8) . . ?
N6 C15 H15 121.0 . . ?
N6 C15 C16 118.0(9) . . ?
C16 C15 H15 121.0 . . ?
N7 C16 C15 113.1(8) . . ?
N7 C16 C17 122.1(9) . . ?
C17 C16 C15 124.7(10) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.3(11) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(10) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(10) . . ?
C20 C19 H19 120.2 . . ?
N7 C20 C19 118.9(10) . . ?
N7 C20 C21 117.0(9) . . ?
C19 C20 C21 124.0(10) . . ?
O4 C21 C20 109.5(9) . . ?
O4 C21 H21A 109.8 . . ?
O4 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O10 Cl2 O9 105.4(9) . . ?
O10 Cl2 O11 106.6(7) . . ?
O11 Cl2 O9 106.2(9) . . ?
O12 Cl2 O9 99.2(10) . . ?
O12 Cl2 O10 120.6(8) . . ?
O12 Cl2 O11 117.1(8) . . ?
O5 Cl1 O7 101.2(7) . . ?
O6 Cl1 O5 116.6(7) . . ?
O6 Cl1 O7 104.1(12) . . ?
O6 Cl1 O8 120.6(9) . . ?
O8 Cl1 O5 112.4(6) . . ?
O8 Cl1 O7 97.2(8) . . ?

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 O1 C1 C2 -21.2(10) . . . . ?
Co1 O4 C21 C20 16.7(11) 3_666 . . . ?
Co1 N1 C2 C1 -0.8(11) . . . . ?
Co1 N1 C2 C3 174.4(8) . . . . ?
Co1 N1 C6 C5 -175.5(8) . . . . ?
Co1 N1 C6 C7 0.3(11) . . . . ?
Co1 N2 N3 C8 29.4(11) . . . . ?
Co1 N2 C7 C6 -2.2(11) . . . . ?
Co1 N6 C15 C16 3.9(11) 3_666 . . . ?
Co1 N7 C16 C15 4.6(10) 3_666 . . . ?
Co1 N7 C16 C17 -177.4(7) 3_666 . . . ?
Co1 N7 C20 C19 176.1(7) 3_666 . . . ?
Co1 N7 C20 C21 -2.9(12) 3_666 . . . ?
O1 C1 C2 N1 14.5(12) . . . . ?
O1 C1 C2 C3 -160.6(10) . . . . ?
O2 C8 C9 N4 -164.5(9) . . . . ?
O2 C8 C9 C10 11.2(14) . . . . ?
N1 C2 C3 C4 0.9(18) . . . . ?
N1 C6 C7 N2 1.4(13) . . . . ?
N2 N3 C8 O2 7.3(14) . . . . ?
N2 N3 C8 C9 -173.2(7) . . . . ?
N3 N2 C7 C6 -173.2(8) . . . . ?
N3 C8 C9 N4 15.9(12) . . . . ?
N3 C8 C9 C10 -168.4(8) . . . . ?
N4 C9 C10 C11 0.1(14) . . . . ?
N4 C13 C14 O3 170.4(8) . . . . ?
N4 C13 C14 N5 -9.7(12) . . . . ?
N5 N6 C15 C16 176.5(7) . . . . ?
N6 N5 C14 O3 -6.5(13) . . . . ?
N6 N5 C14 C13 173.5(7) . . . . ?
N6 C15 C16 N7 -5.6(12) . . . . ?
N6 C15 C16 C17 176.5(9) . . . . ?
N7 C16 C17 C18 1.1(15) . . . . ?
N7 C20 C21 O4 -9.4(13) . . . . ?
C1 C2 C3 C4 175.7(11) . . . . ?
C2 N1 C6 C5 0.3(14) . . . . ?
C2 N1 C6 C7 176.1(8) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1.5(19) . . . . ?
C4 C5 C6 N1 1.1(17) . . . . ?
C4 C5 C6 C7 -174.3(10) . . . . ?
C5 C6 C7 N2 177.1(10) . . . . ?
C6 N1 C2 C1 -176.6(9) . . . . ?
C6 N1 C2 C3 -1.3(15) . . . . ?
C7 N2 N3 C8 -161.3(8) . . . . ?
C8 C9 C10 C11 -175.4(9) . . . . ?
C9 N4 C13 C12 1.1(13) . . . . ?
C9 N4 C13 C14 -175.3(8) . . . . ?
C9 C10 C11 C12 2.1(15) . . . . ?
C10 C11 C12 C13 -2.6(15) . . . . ?
C11 C12 C13 N4 1.1(14) . . . . ?
C11 C12 C13 C14 177.5(9) . . . . ?
C12 C13 C14 O3 -6.2(14) . . . . ?
C12 C13 C14 N5 173.7(8) . . . . ?
C13 N4 C9 C8 173.8(8) . . . . ?
C13 N4 C9 C10 -1.7(12) . . . . ?
C14 N5 N6 Co1 -38.8(10) . . . 3_666 ?
C14 N5 N6 C15 149.8(8) . . . . ?
C15 C16 C17 C18 178.9(9) . . . . ?
C16 N7 C20 C19 -1.2(13) . . . . ?
C16 N7 C20 C21 179.9(9) . . . . ?
C16 C17 C18 C19 -0.9(17) . . . . ?
C17 C18 C19 C20 -0.4(17) . . . . ?
C18 C19 C20 N7 1.4(15) . . . . ?
C18 C19 C20 C21 -179.8(11) . . . . ?
C19 C20 C21 O4 171.8(9) . . . . ?
C20 N7 C16 C15 -178.1(8) . . . . ?
C20 N7 C16 C17 -0.1(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2161940'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: A full set of the crystallography data of this compound was collected.
However, the high angle data was dominated by noise [I/sigma < 2.0] and was omitted by
collecting relatively low resolution for high-quality crystal data.
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: It is not possible to find the hydrogen bonding acceptor from 
experimental data.
;
# end Validation Reply Form

_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Co2
_chemical_formula_moiety         'C50 H38 Co2 N22 O4, 4(Cl O4), 4(C H4 O)'
_chemical_formula_sum            'C54 H54 Cl4 Co2 N22 O24'
_chemical_formula_weight         1654.85
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4794(3)
_cell_length_b                   11.2095(3)
_cell_length_c                   15.2781(4)
_cell_angle_alpha                89.526(2)
_cell_angle_beta                 75.536(2)
_cell_angle_gamma                72.6610(10)
_cell_volume                     1654.59(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6285
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      58.835
_cell_measurement_theta_min      2.995
_shelx_estimated_absorpt_T_max   0.398
_shelx_estimated_absorpt_T_min   0.367
_exptl_absorpt_coefficient_mu    6.271
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10996
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        58.918
_diffrn_reflns_theta_max         58.918
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3944
_reflns_number_total             4674
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0933
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1831P)²+7.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.2776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O10-O12 = O11-O12
 2.35 with sigma of 0.02
 O8-C27
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 O8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N7(H7), C1(H1), C2(H2), C3(H3), C5(H5A), C6(H6), C7(H7A), C9(H9),
 C12(H12), C13(H13), C14(H14), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25)
4.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.73761(11) 0.52944(10) 0.73438(7) 0.0258(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2710(2) 0.8910(2) 0.86706(18) 0.0606(7) Uani 1 1 d . . . . .
Cl2 Cl 0.7396(2) 0.15513(17) 0.46245(16) 0.0448(6) Uani 1 1 d . . . . .
O1 O -0.1889(11) 0.7425(9) 0.1029(6) 0.094(3) Uani 1 1 d . . . . .
H1A H -0.169362 0.798967 0.127607 0.141 Uiso 1 1 calc R U . . .
O2 O 0.4438(6) 0.5983(5) 0.2554(4) 0.0406(14) Uani 1 1 d . . . . .
O3 O 0.8694(5) 0.6335(5) 0.5361(3) 0.0322(12) Uani 1 1 d . . . . .
O4 O 0.6786(10) 0.2058(12) 0.5590(8) 0.126(4) Uani 1 1 d . . . . .
O5 O 0.8737(6) 0.0846(7) 0.4636(5) 0.0621(19) Uani 1 1 d . . . . .
O6 O 0.6532(9) 0.0878(7) 0.4517(7) 0.083(3) Uani 1 1 d . . . . .
O7 O 0.7316(10) 0.2664(9) 0.4201(7) 0.096(3) Uani 1 1 d . U . . .
O8 O 0.546(3) 0.875(3) 0.097(2) 0.352(17) Uani 1 1 d D U . . .
H8 H 0.596254 0.888265 0.047751 0.528 Uiso 1 1 d R U . . .
O9 O 0.3891(14) 0.8524(17) 0.9033(13) 0.237(10) Uani 1 1 d D . . . .
O10 O 0.256(2) 0.7762(15) 0.8473(12) 0.236(9) Uani 1 1 d D U . . .
O11 O 0.1550(15) 0.9593(15) 0.9396(10) 0.195(7) Uani 1 1 d D U . . .
O12 O 0.2961(14) 0.9654(12) 0.7988(9) 0.153(5) Uani 1 1 d D U . . .
N1 N 0.0618(6) 0.4559(6) 0.2447(4) 0.0319(15) Uani 1 1 d . . . . .
N2 N 0.0518(6) 0.3399(6) 0.2496(4) 0.0332(15) Uani 1 1 d . . . . .
N3 N 0.2611(6) 0.2845(5) 0.2838(4) 0.0277(14) Uani 1 1 d . . . . .
N4 N 0.4411(6) 0.3779(6) 0.3164(4) 0.0301(14) Uani 1 1 d . . . . .
N5 N 0.5300(6) 0.4375(6) 0.3349(5) 0.0355(16) Uani 1 1 d . . . . .
H5 H 0.591213 0.401821 0.365006 0.043 Uiso 1 1 calc R U . . .
N6 N 0.6717(6) 0.5674(5) 0.3966(4) 0.0246(13) Uani 1 1 d . . . . .
N7 N 0.8087(6) 0.4586(5) 0.5208(4) 0.0265(13) Uani 1 1 d . . . . .
H7 H 0.790740 0.409782 0.483825 0.032 Uiso 1 1 calc R U . . .
N8 N 0.8319(6) 0.4199(5) 0.6025(4) 0.0234(13) Uani 1 1 d . . . . .
N9 N 0.8184(6) 0.3482(6) 0.7651(4) 0.0279(14) Uani 1 1 d . . . . .
N10 N 0.7269(7) 0.4258(6) 0.9135(4) 0.0338(15) Uani 1 1 d . . . . .
N11 N 0.6705(6) 0.5395(6) 0.8788(4) 0.0343(15) Uani 1 1 d . . . . .
C1 C -0.0411(8) 0.5199(8) 0.2092(5) 0.0388(19) Uani 1 1 d . . . . .
H1 H -0.060415 0.605798 0.197022 0.047 Uiso 1 1 calc R U . . .
C2 C -0.1158(9) 0.4418(9) 0.1925(6) 0.047(2) Uani 1 1 d . . . . .
H2 H -0.193816 0.464267 0.167889 0.056 Uiso 1 1 calc R U . . .
C3 C -0.0560(8) 0.3302(9) 0.2180(6) 0.044(2) Uani 1 1 d . . . . .
H3 H -0.083026 0.256983 0.214812 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1537(8) 0.2484(7) 0.2799(5) 0.0309(17) Uani 1 1 d . . . . .
C5 C 0.1367(11) 0.1350(8) 0.3077(6) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.056728 0.113258 0.304912 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2398(11) 0.0554(9) 0.3393(7) 0.057(3) Uani 1 1 d . . . . .
H6 H 0.234198 -0.024859 0.356493 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3515(11) 0.0919(8) 0.3462(6) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.422053 0.038281 0.369812 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3594(8) 0.2076(7) 0.3182(5) 0.0319(17) Uani 1 1 d . . . . .
C9 C 0.4621(8) 0.2633(8) 0.3326(6) 0.0383(19) Uani 1 1 d . . . . .
H9 H 0.539954 0.216885 0.352894 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5195(8) 0.5529(7) 0.3049(5) 0.0309(17) Uani 1 1 d . . . . .
C11 C 0.6035(8) 0.6216(7) 0.3368(5) 0.0297(17) Uani 1 1 d . . . . .
C12 C 0.6069(8) 0.7367(7) 0.3030(5) 0.0326(17) Uani 1 1 d . . . . .
H12 H 0.558794 0.770489 0.258931 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6817(8) 0.8005(7) 0.3352(6) 0.0362(18) Uani 1 1 d . . . . .
H13 H 0.686351 0.879246 0.313632 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7501(8) 0.7479(7) 0.3996(5) 0.0342(18) Uani 1 1 d . . . . .
H14 H 0.800882 0.790392 0.424050 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7425(7) 0.6317(7) 0.4275(5) 0.0250(15) Uani 1 1 d . . . . .
C16 C 0.8144(7) 0.5760(7) 0.4989(5) 0.0280(16) Uani 1 1 d . . . . .
C17 C 0.8889(7) 0.3032(7) 0.6073(5) 0.0298(17) Uani 1 1 d . . . . .
H17 H 0.927850 0.246785 0.554742 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8914(7) 0.2604(7) 0.6984(5) 0.0283(16) Uani 1 1 d . . . . .
C19 C 0.9609(9) 0.1401(7) 0.7169(6) 0.039(2) Uani 1 1 d . . . . .
H19 H 1.015370 0.077763 0.669557 0.047 Uiso 1 1 calc R U . . .
C20 C 0.9473(9) 0.1151(8) 0.8073(7) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.992632 0.033591 0.822093 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8712(9) 0.2037(8) 0.8744(6) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.861488 0.186042 0.936259 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8071(8) 0.3222(7) 0.8500(5) 0.0344(18) Uani 1 1 d . . . . .
C23 C 0.6963(9) 0.4381(9) 1.0043(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.722912 0.373718 1.042998 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6213(10) 0.5578(10) 1.0306(6) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.583938 0.594145 1.091004 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6088(9) 0.6193(9) 0.9504(5) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.562586 0.705870 0.948553 0.050 Uiso 1 1 calc R U . . .
C26 C -0.1098(14) 0.7177(15) 0.0113(8) 0.088(4) Uani 1 1 d . . . . .
H26A H -0.164368 0.695675 -0.025905 0.132 Uiso 1 1 calc R U . . .
H26B H -0.025254 0.647940 0.007001 0.132 Uiso 1 1 calc R U . . .
H26C H -0.085244 0.792512 -0.010381 0.132 Uiso 1 1 calc R U . . .
C27 C 0.406(2) 0.945(2) 0.1077(15) 0.154(8) Uani 1 1 d D U . . .
H27A H 0.400237 1.023478 0.078120 0.230 Uiso 1 1 calc R U . . .
H27B H 0.359377 0.963411 0.172445 0.230 Uiso 1 1 calc R U . . .
H27C H 0.360653 0.896001 0.080165 0.230 Uiso 1 1 calc R U . . .


_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 N1 2.256(6) 2_666 ?
Co1 N3 2.106(6) 2_666 ?
Co1 N4 2.178(6) 2_666 ?
Co1 N8 2.206(6) . ?
Co1 N9 2.055(6) . ?
Co1 N11 2.135(6) . ?
Cl1 O9 1.429(12) . ?
Cl1 O10 1.387(13) . ?
Cl1 O11 1.442(13) . ?
Cl1 O12 1.353(12) . ?
Cl2 O4 1.495(10) . ?
Cl2 O5 1.395(6) . ?
Cl2 O6 1.379(7) . ?
Cl2 O7 1.390(10) . ?
O1 H1A 0.8400 . ?
O1 C26 1.417(14) . ?
O2 C10 1.230(9) . ?
O3 C16 1.209(9) . ?
O8 H8 0.8400 . ?
O8 C27 1.415(10) . ?
N1 N2 1.336(9) . ?
N1 C1 1.341(10) . ?
N2 C3 1.367(10) . ?
N2 C4 1.411(10) . ?
N3 C4 1.318(9) . ?
N3 C8 1.347(10) . ?
N4 N5 1.378(8) . ?
N4 C9 1.270(10) . ?
N5 H5 0.8800 . ?
N5 C10 1.352(10) . ?
N6 C11 1.332(9) . ?
N6 C15 1.340(9) . ?
N7 H7 0.8800 . ?
N7 N8 1.373(8) . ?
N7 C16 1.370(10) . ?
N8 C17 1.276(9) . ?
N9 C18 1.331(10) . ?
N9 C22 1.311(10) . ?
N10 N11 1.396(9) . ?
N10 C22 1.422(10) . ?
N10 C23 1.343(10) . ?
N11 C25 1.317(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.325(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(12) . ?
C5 H5A 0.9500 . ?
C5 C6 1.370(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(14) . ?
C7 H7A 0.9500 . ?
C7 C8 1.383(12) . ?
C8 C9 1.455(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.493(10) . ?
C11 C12 1.393(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(11) . ?
C15 C16 1.505(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.473(11) . ?
C18 C19 1.392(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.346(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.343(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.416(13) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
N3 Co1 N1 72.2(2) 2_666 2_666 ?
N3 Co1 N4 73.4(2) 2_666 2_666 ?
N3 Co1 N8 108.7(2) 2_666 . ?
N3 Co1 N11 99.3(2) 2_666 . ?
N4 Co1 N1 144.7(2) 2_666 2_666 ?
N4 Co1 N8 88.0(2) 2_666 . ?
N8 Co1 N1 95.5(2) . 2_666 ?
N9 Co1 N1 81.6(2) . 2_666 ?
N9 Co1 N3 153.8(2) . 2_666 ?
N9 Co1 N4 132.6(2) . 2_666 ?
N9 Co1 N8 74.7(2) . . ?
N9 Co1 N11 76.6(2) . . ?
N11 Co1 N1 85.4(2) . 2_666 ?
N11 Co1 N4 108.0(2) . 2_666 ?
N11 Co1 N8 150.9(2) . . ?
O9 Cl1 O11 107.2(10) . . ?
O10 Cl1 O9 101.1(10) . . ?
O10 Cl1 O11 109.4(9) . . ?
O12 Cl1 O9 108.6(9) . . ?
O12 Cl1 O10 119.0(9) . . ?
O12 Cl1 O11 110.6(8) . . ?
O5 Cl2 O4 101.8(6) . . ?
O6 Cl2 O4 101.7(6) . . ?
O6 Cl2 O5 115.9(5) . . ?
O6 Cl2 O7 118.8(5) . . ?
O7 Cl2 O4 100.0(7) . . ?
O7 Cl2 O5 114.2(5) . . ?
C26 O1 H1A 109.5 . . ?
C27 O8 H8 111.1 . . ?
N2 N1 Co1 113.5(5) . 2_666 ?
N2 N1 C1 105.0(6) . . ?
C1 N1 Co1 139.4(6) . 2_666 ?
N1 N2 C3 111.3(7) . . ?
N1 N2 C4 117.7(6) . . ?
C3 N2 C4 130.9(7) . . ?
C4 N3 Co1 121.8(5) . 2_666 ?
C4 N3 C8 118.3(6) . . ?
C8 N3 Co1 118.4(5) . 2_666 ?
N5 N4 Co1 123.8(5) . 2_666 ?
C9 N4 Co1 118.1(5) . 2_666 ?
C9 N4 N5 118.1(6) . . ?
N4 N5 H5 121.3 . . ?
C10 N5 N4 117.3(6) . . ?
C10 N5 H5 121.3 . . ?
C11 N6 C15 116.6(6) . . ?
N8 N7 H7 121.2 . . ?
C16 N7 H7 121.2 . . ?
C16 N7 N8 117.7(5) . . ?
N7 N8 Co1 125.9(4) . . ?
C17 N8 Co1 114.8(5) . . ?
C17 N8 N7 117.6(6) . . ?
C18 N9 Co1 119.5(5) . . ?
C22 N9 Co1 119.7(5) . . ?
C22 N9 C18 120.6(7) . . ?
N11 N10 C22 117.3(6) . . ?
C23 N10 N11 110.8(7) . . ?
C23 N10 C22 131.8(7) . . ?
N10 N11 Co1 111.8(5) . . ?
C25 N11 Co1 142.4(6) . . ?
C25 N11 N10 104.9(6) . . ?
N1 C1 H1 124.9 . . ?
N1 C1 C2 110.2(8) . . ?
C2 C1 H1 124.9 . . ?
C1 C2 H2 126.9 . . ?
C3 C2 C1 106.2(7) . . ?
C3 C2 H2 126.9 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.4(8) . . ?
C2 C3 H3 126.3 . . ?
N3 C4 N2 113.7(6) . . ?
N3 C4 C5 124.0(8) . . ?
C5 C4 N2 122.3(7) . . ?
C4 C5 H5A 121.4 . . ?
C6 C5 C4 117.3(8) . . ?
C6 C5 H5A 121.4 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(8) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7A 120.5 . . ?
C6 C7 C8 118.9(9) . . ?
C8 C7 H7A 120.5 . . ?
N3 C8 C7 121.4(7) . . ?
N3 C8 C9 114.2(6) . . ?
C7 C8 C9 124.0(8) . . ?
N4 C9 C8 115.8(7) . . ?
N4 C9 H9 122.1 . . ?
C8 C9 H9 122.1 . . ?
O2 C10 N5 121.6(7) . . ?
O2 C10 C11 122.6(7) . . ?
N5 C10 C11 115.8(6) . . ?
N6 C11 C10 117.0(6) . . ?
N6 C11 C12 123.8(7) . . ?
C12 C11 C10 119.1(7) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.3(7) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(7) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.3(7) . . ?
C15 C14 H14 120.8 . . ?
N6 C15 C14 123.9(7) . . ?
N6 C15 C16 117.9(6) . . ?
C14 C15 C16 118.2(6) . . ?
O3 C16 N7 122.7(7) . . ?
O3 C16 C15 121.6(7) . . ?
N7 C16 C15 115.6(6) . . ?
N8 C17 H17 121.7 . . ?
N8 C17 C18 116.7(7) . . ?
C18 C17 H17 121.7 . . ?
N9 C18 C17 113.8(6) . . ?
N9 C18 C19 121.0(7) . . ?
C19 C18 C17 125.2(7) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 C18 117.3(8) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.6(8) . . ?
C22 C21 H21 121.2 . . ?
N9 C22 N10 114.1(7) . . ?
N9 C22 C21 122.1(8) . . ?
C21 C22 N10 123.8(7) . . ?
N10 C23 H23 126.2 . . ?
N10 C23 C24 107.5(8) . . ?
C24 C23 H23 126.2 . . ?
C23 C24 H24 126.8 . . ?
C23 C24 C25 106.5(8) . . ?
C25 C24 H24 126.8 . . ?
N11 C25 C24 110.3(8) . . ?
N11 C25 H25 124.9 . . ?
C24 C25 H25 124.9 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 N2 C3 -167.1(5) 2_666 . . . ?
Co1 N1 N2 C4 9.4(8) 2_666 . . . ?
Co1 N1 C1 C2 161.7(6) 2_666 . . . ?
Co1 N3 C4 N2 8.9(9) 2_666 . . . ?
Co1 N3 C4 C5 -167.5(6) 2_666 . . . ?
Co1 N3 C8 C7 168.9(6) 2_666 . . . ?
Co1 N3 C8 C9 -4.2(9) 2_666 . . . ?
Co1 N4 N5 C10 -12.0(9) 2_666 . . . ?
Co1 N4 C9 C8 -2.2(9) 2_666 . . . ?
Co1 N8 C17 C18 -3.7(8) . . . . ?
Co1 N9 C18 C17 -7.9(8) . . . . ?
Co1 N9 C18 C19 172.5(5) . . . . ?
Co1 N9 C22 N10 5.0(8) . . . . ?
Co1 N9 C22 C21 -173.7(6) . . . . ?
Co1 N11 C25 C24 -169.0(7) . . . . ?
O2 C10 C11 N6 174.1(7) . . . . ?
O2 C10 C11 C12 -6.0(11) . . . . ?
N1 N2 C3 C2 0.0(9) . . . . ?
N1 N2 C4 N3 -12.0(9) . . . . ?
N1 N2 C4 C5 164.5(7) . . . . ?
N1 C1 C2 C3 -0.4(9) . . . . ?
N2 N1 C1 C2 0.4(8) . . . . ?
N2 C4 C5 C6 -177.4(8) . . . . ?
N3 C4 C5 C6 -1.3(13) . . . . ?
N3 C8 C9 N4 4.1(10) . . . . ?
N4 N5 C10 O2 -7.2(11) . . . . ?
N4 N5 C10 C11 172.0(6) . . . . ?
N5 N4 C9 C8 175.6(6) . . . . ?
N5 C10 C11 N6 -5.0(10) . . . . ?
N5 C10 C11 C12 174.9(7) . . . . ?
N6 C11 C12 C13 -2.0(11) . . . . ?
N6 C15 C16 O3 -173.0(6) . . . . ?
N6 C15 C16 N7 4.7(9) . . . . ?
N7 N8 C17 C18 -169.9(6) . . . . ?
N8 N7 C16 O3 17.9(10) . . . . ?
N8 N7 C16 C15 -159.8(6) . . . . ?
N8 C17 C18 N9 7.5(9) . . . . ?
N8 C17 C18 C19 -173.0(7) . . . . ?
N9 C18 C19 C20 1.9(11) . . . . ?
N10 N11 C25 C24 -1.7(9) . . . . ?
N10 C23 C24 C25 -0.8(10) . . . . ?
N11 N10 C22 N9 0.4(9) . . . . ?
N11 N10 C22 C21 179.1(7) . . . . ?
N11 N10 C23 C24 -0.3(9) . . . . ?
C1 N1 N2 C3 -0.2(8) . . . . ?
C1 N1 N2 C4 176.2(6) . . . . ?
C1 C2 C3 N2 0.2(9) . . . . ?
C3 N2 C4 N3 163.7(7) . . . . ?
C3 N2 C4 C5 -19.9(13) . . . . ?
C4 N2 C3 C2 -175.9(8) . . . . ?
C4 N3 C8 C7 2.1(11) . . . . ?
C4 N3 C8 C9 -171.0(7) . . . . ?
C4 C5 C6 C7 2.8(14) . . . . ?
C5 C6 C7 C8 -2.0(15) . . . . ?
C6 C7 C8 N3 -0.6(13) . . . . ?
C6 C7 C8 C9 171.8(8) . . . . ?
C7 C8 C9 N4 -168.8(8) . . . . ?
C8 N3 C4 N2 175.2(6) . . . . ?
C8 N3 C4 C5 -1.2(11) . . . . ?
C9 N4 N5 C10 170.3(7) . . . . ?
C10 C11 C12 C13 178.1(7) . . . . ?
C11 N6 C15 C14 -1.2(10) . . . . ?
C11 N6 C15 C16 176.8(6) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C12 C13 C14 C15 1.3(11) . . . . ?
C13 C14 C15 N6 -0.7(11) . . . . ?
C13 C14 C15 C16 -178.7(7) . . . . ?
C14 C15 C16 O3 5.1(10) . . . . ?
C14 C15 C16 N7 -177.2(6) . . . . ?
C15 N6 C11 C10 -177.5(6) . . . . ?
C15 N6 C11 C12 2.6(10) . . . . ?
C16 N7 N8 Co1 47.2(8) . . . . ?
C16 N7 N8 C17 -148.3(6) . . . . ?
C17 C18 C19 C20 -177.5(7) . . . . ?
C18 N9 C22 N10 179.5(6) . . . . ?
C18 N9 C22 C21 0.8(11) . . . . ?
C18 C19 C20 C21 -0.7(12) . . . . ?
C19 C20 C21 C22 -0.5(13) . . . . ?
C20 C21 C22 N9 0.5(12) . . . . ?
C20 C21 C22 N10 -178.2(7) . . . . ?
C22 N9 C18 C17 177.5(6) . . . . ?
C22 N9 C18 C19 -2.0(10) . . . . ?
C22 N10 N11 Co1 -5.1(7) . . . . ?
C22 N10 N11 C25 -176.8(6) . . . . ?
C22 N10 C23 C24 177.4(8) . . . . ?
C23 N10 N11 Co1 172.9(5) . . . . ?
C23 N10 N11 C25 1.3(8) . . . . ?
C23 N10 C22 N9 -177.1(8) . . . . ?
C23 N10 C22 C21 1.6(13) . . . . ?
C23 C24 C25 N11 1.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2161949'
loop_
_audit_author_name
_audit_author_address
'Qianqian Yang'
;CIAC
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_3                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Co2       2.50 eA-3  
RESPONSE: The  Alert results from unsresolved electron density close to 
the cobalt atoms, which are mainly caused by side-peaks arising from 
these heavy elements. 
;
_vrf_PLAT084_3                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: We have tried many times to obtain a better quality data set 
for this compound, however, due to the disorder of the anion and solvent 
and poor crystal quality, the weighted R factor value cannot be reduced. 
In any case, there is no doubt about the network structure of metal-ligand.
;
_vrf_PLAT420_3                   
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6       .     Please Check 
RESPONSE: It is  possible due to can't find the hydrogen bonding acceptor from 
the experiment or the solvent molecules are highly disordered, which is 
supposed to form hydrogen bonds with oxygen have been removed by 
the SQUEEZE routine in the PLATON software package.
;
# end Validation Reply Form

_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Co4
_chemical_formula_moiety         'C84 H76 Co4 N28 O16, 4(Cl2 O8)'
_chemical_formula_sum            'C84 H76 Cl8 Co4 N28 O48'
_chemical_formula_weight         2765.04
_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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   36.8996(9)
_cell_length_b                   19.0503(5)
_cell_length_c                   21.1241(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14849.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      23.790
_cell_measurement_theta_min      2.406
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1137 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8816.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            290382
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.132
_diffrn_reflns_theta_max         24.132
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8288
_reflns_number_total             12176
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.393
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.682
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         12176
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1167
_refine_ls_restrained_S_all      1.772
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3635
_refine_ls_wR_factor_ref         0.4058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 O4-H4
 0.87 with sigma of 0.01
 O1-H1
 0.87 with sigma of 0.01
 Cl6-O28 = Cl6-O29 = Cl6-O27 = Cl6-O30
 1.5 with sigma of 0.02
 Cl1-O9 = Cl1-O12 = Cl1-O11 = Cl1-O10
 1.5 with sigma of 0.02
 Cl2-O14 = Cl2-O16 = Cl2-O15 = Cl2-O13
 1.5 with sigma of 0.02
 Co1-H8
 2.917338 with sigma of 0.02
 Co1-H1
 2.836674 with sigma of 0.02
 C1-H1
 1.902588 with sigma of 0.02
 Co2-H4
 2.8782 with sigma of 0.02
 C43-H8
 1.892994 with sigma of 0.02
 C21-H4
 1.93115 with sigma of 0.02
 C22-H5
 1.947549 with sigma of 0.02
 Co2-H5
 2.874524 with sigma of 0.02
 Cl6-O28 \\sim Cl6-O29 \\sim Cl6-O27 \\sim Cl6-O30
 with sigma of 0.02
 O28-O27 \\sim O29-O30 \\sim O28-O30 \\sim O29-O27 \\sim O28-O29 \\sim O27-O30
 with sigma of 0.04
 Cl1-O9 \\sim Cl1-O12 \\sim Cl1-O11 \\sim Cl1-O10
 with sigma of 0.02
 O9-O11 \\sim O12-O10 \\sim O9-O10 \\sim O12-O11 \\sim O9-O12 \\sim O11-O10
 with sigma of 0.04
 Cl2-O14 \\sim Cl2-O16 \\sim Cl2-O15 \\sim Cl2-O13
 with sigma of 0.02
 O14-O15 \\sim O16-O13 \\sim O14-O13 \\sim O16-O15 \\sim O14-O16 \\sim O15-O13
 with sigma of 0.04
3. Rigid bond restraints
 Cl6, O30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Cl6 \\sim O27 \\sim O28 \\sim O29 \\sim O30: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim O13 \\sim O14 \\sim O15 \\sim O16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl6, O27, O28, O29, O30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O9, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O13, O14, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O9(0.5) O11(0.5) O12(0.5) O13(0.5) O15(0.5) O16(0.5) O28(0.5)
 O30(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B), C22(H22A,H22B), C43(H43A,H43B)
7.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5A), N10(H10), N13(H13), C3(H3A), C4(H4A), C5(H5B), C7(H7),
 C10(H10A), C11(H11), C12(H12), C15(H15), C17(H17), C18(H18), C19(H19),
 C24(H24), C25(H25), C26(H26), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
  C37(H37), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.37601(2) 0.52699(5) -0.00532(4) 0.0392(3) Uani 1 1 d D . . . .
Co2 Co 0.37713(2) 0.53239(5) 0.49426(4) 0.0393(3) Uani 1 1 d D . . . .
Cl1 Cl 0.18380(14) 0.750000 0.1275(2) 0.1176(14) Uani 1 2 d DS TU P . .
Cl2 Cl 0.25740(11) 0.750000 0.4521(2) 0.0925(11) Uani 1 2 d DS TU P . .
Cl3 Cl 0.38744(18) 0.750000 0.2186(5) 0.188(3) Uani 1 2 d S T P . .
Cl4 Cl 0.50042(11) 0.4849(4) 0.25178(15) 0.163(2) Uani 1 1 d . . . . .
Cl5 Cl 0.44428(13) 0.250000 -0.0750(2) 0.1048(13) Uani 1 2 d S T P . .
Cl6 Cl 0.19442(18) 0.250000 0.2407(2) 0.1175(16) Uani 1 2 d DS TU P . .
Cl7 Cl 0.29525(15) 0.250000 0.3993(2) 0.1132(14) Uani 1 2 d S T P . .
O1 O 0.39553(14) 0.4802(3) -0.0926(2) 0.0600(14) Uani 1 1 d D . . . .
H1 H 0.3855(10) 0.449(3) -0.117(2) 0.090 Uiso 1 1 d D U . . .
O2 O 0.31329(13) 0.5797(3) 0.0808(2) 0.0659(16) Uani 1 1 d . . . . .
O3 O 0.31711(14) 0.5717(3) 0.4113(2) 0.0604(14) Uani 1 1 d . . . . .
O4 O 0.39798(15) 0.4890(3) 0.5838(2) 0.0679(15) Uani 1 1 d D . . . .
H4 H 0.3928(13) 0.448(2) 0.602(2) 0.102 Uiso 1 1 d D U . . .
O5 O 0.36980(13) 0.6372(3) 0.5323(3) 0.0592(14) Uani 1 1 d D . . . .
H5 H 0.3849(8) 0.6721(19) 0.539(3) 0.089 Uiso 1 1 d D U . . .
O6 O 0.42062(12) 0.4316(2) 0.4150(2) 0.0494(12) Uani 1 1 d . . . . .
O7 O 0.41549(12) 0.4317(2) 0.0763(2) 0.0495(12) Uani 1 1 d . . . . .
O8 O 0.37126(13) 0.6333(3) -0.0461(3) 0.0597(14) Uani 1 1 d D . . . .
H8 H 0.3867(9) 0.667(2) -0.053(3) 0.090 Uiso 1 1 d D U . . .
O9 O 0.1532(4) 0.7685(10) 0.0886(8) 0.167(9) Uani 0.5 1 d D U P . .
O10 O 0.1750(7) 0.750000 0.1941(6) 0.300(12) Uani 1 2 d DS TU P . .
O11 O 0.1912(4) 0.6770(5) 0.1248(8) 0.134(6) Uani 0.5 1 d D U P . .
O12 O 0.2150(5) 0.7893(10) 0.1079(12) 0.218(10) Uani 0.5 1 d D U P . .
O13 O 0.2529(5) 0.8191(5) 0.4695(8) 0.135(6) Uani 0.5 1 d D U P . .
O14 O 0.2303(5) 0.750000 0.4043(9) 0.271(11) Uani 1 2 d DS TU P . .
O15 O 0.2495(6) 0.7092(9) 0.5057(9) 0.174(8) Uani 0.5 1 d D U P . .
O16 O 0.2918(3) 0.7331(12) 0.4285(9) 0.171(9) Uani 0.5 1 d D U P . .
O17 O 0.3516(4) 0.750000 0.2141(12) 0.204(8) Uani 1 2 d S T P . .
O18 O 0.4015(4) 0.750000 0.1365(9) 0.177(6) Uani 1 2 d S T P . .
O19 O 0.4027(2) 0.6864(4) 0.2409(3) 0.093(2) Uani 1 1 d . . . . .
O20 O 0.4784(3) 0.5292(7) 0.2126(8) 0.222(8) Uani 1 1 d . . . . .
O21 O 0.4840(3) 0.5121(8) 0.3060(6) 0.202(5) Uani 1 1 d . U . . .
O22 O 0.4890(6) 0.4088(10) 0.2381(7) 0.261(9) Uani 1 1 d . U . . .
O23 O 0.5399(4) 0.4979(13) 0.2538(6) 0.219(7) Uani 1 1 d . U . . .
O24 O 0.4294(3) 0.3130(4) -0.0638(5) 0.143(3) Uani 1 1 d . . . . .
O25 O 0.4692(4) 0.250000 -0.0137(6) 0.142(5) Uani 1 2 d S T P . .
O26 O 0.4713(4) 0.250000 -0.1190(6) 0.160(5) Uani 1 2 d S T P . .
O27 O 0.2136(4) 0.250000 0.1814(6) 0.173(6) Uani 1 2 d DS TU P . .
O28 O 0.1590(5) 0.2821(12) 0.2376(13) 0.240(12) Uani 0.5 1 d D U P . .
O29 O 0.2135(6) 0.250000 0.3001(7) 0.253(10) Uani 1 2 d DS TU P . .
O30 O 0.1843(7) 0.1728(7) 0.2478(9) 0.186(9) Uani 0.5 1 d D U P . .
O31 O 0.3000(3) 0.3144(6) 0.3673(5) 0.182(5) Uani 1 1 d . . . . .
O32 O 0.2565(4) 0.250000 0.4266(12) 0.226(9) Uani 1 2 d S T P . .
O33 O 0.3211(2) 0.250000 0.4424(6) 0.107(4) Uani 1 2 d S T P . .
N1 N 0.43083(15) 0.5481(3) -0.0079(2) 0.0387(12) Uani 1 1 d . . . . .
N2 N 0.38737(13) 0.5760(2) 0.0868(2) 0.0340(11) Uani 1 1 d . . . . .
N3 N 0.36506(13) 0.5836(3) 0.1388(2) 0.0363(12) Uani 1 1 d . . . . .
H3 H 0.374641 0.586867 0.176812 0.044 Uiso 1 1 calc R U . . .
N4 N 0.32762(14) 0.5858(3) 0.2459(2) 0.0356(12) Uani 1 1 d . . . . .
N5 N 0.36752(14) 0.5799(3) 0.3494(2) 0.0398(12) Uani 1 1 d . . . . .
H5A H 0.376789 0.583500 0.311126 0.048 Uiso 1 1 calc R U . . .
N6 N 0.38963(14) 0.5733(2) 0.4010(2) 0.0355(12) Uani 1 1 d . . . . .
N7 N 0.43243(15) 0.5550(3) 0.4974(2) 0.0419(13) Uani 1 1 d . . . . .
N8 N 0.32720(14) 0.5312(2) 0.5377(2) 0.0351(12) Uani 1 1 d . . . . .
N9 N 0.35549(14) 0.4252(2) 0.4735(2) 0.0361(12) Uani 1 1 d . . . . .
N10 N 0.37193(15) 0.3695(3) 0.4456(3) 0.0448(14) Uani 1 1 d . . . . .
H10 H 0.361050 0.328402 0.444970 0.054 Uiso 1 1 calc R U . . .
N11 N 0.4050(2) 0.250000 0.4125(4) 0.0411(18) Uani 1 2 d S T P . .
N12 N 0.39881(18) 0.250000 0.0826(3) 0.0353(16) Uani 1 2 d S T P . .
N13 N 0.36475(14) 0.3703(3) 0.0504(2) 0.0418(13) Uani 1 1 d . . . . .
H13 H 0.352733 0.330594 0.053498 0.050 Uiso 1 1 calc R U . . .
N14 N 0.34974(14) 0.4273(3) 0.0208(2) 0.0363(12) Uani 1 1 d . . . . .
N15 N 0.32536(14) 0.5323(2) -0.0461(2) 0.0354(12) Uani 1 1 d . . . . .
C1 C 0.4318(2) 0.4905(4) -0.1094(3) 0.059(2) Uani 1 1 d D . . . .
H1A H 0.433171 0.515299 -0.150559 0.071 Uiso 1 1 calc R U . . .
H1B H 0.444114 0.444620 -0.113948 0.071 Uiso 1 1 calc R U . . .
C2 C 0.45054(19) 0.5338(3) -0.0585(3) 0.0453(16) Uani 1 1 d . . . . .
C3 C 0.48640(18) 0.5564(4) -0.0632(4) 0.0539(19) Uani 1 1 d . . . . .
H3A H 0.500514 0.545416 -0.099482 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5008(2) 0.5944(4) -0.0148(4) 0.0532(18) Uani 1 1 d . . . . .
H4A H 0.524727 0.612467 -0.017886 0.064 Uiso 1 1 calc R U . . .
C5 C 0.47999(17) 0.6068(4) 0.0399(3) 0.0487(17) Uani 1 1 d . . . . .
H5B H 0.489925 0.631367 0.074991 0.058 Uiso 1 1 calc R U . . .
C6 C 0.44535(17) 0.5828(3) 0.0413(3) 0.0400(15) Uani 1 1 d . . . . .
C7 C 0.42007(16) 0.5940(3) 0.0941(3) 0.0358(14) Uani 1 1 d . . . . .
H7 H 0.428095 0.614241 0.132692 0.043 Uiso 1 1 calc R U . . .
C8 C 0.32893(17) 0.5861(3) 0.1319(3) 0.0430(15) Uani 1 1 d . . . . .
C9 C 0.30895(16) 0.5989(3) 0.1918(3) 0.0400(14) Uani 1 1 d . . . . .
C10 C 0.27371(18) 0.6236(4) 0.1915(3) 0.0533(18) Uani 1 1 d . . . . .
H10A H 0.261706 0.633703 0.152732 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2565(2) 0.6331(5) 0.2483(3) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.232235 0.649657 0.248987 0.075 Uiso 1 1 calc R U . . .
C12 C 0.27423(17) 0.6189(4) 0.3048(3) 0.0507(17) Uani 1 1 d . . . . .
H12 H 0.262528 0.625373 0.344475 0.061 Uiso 1 1 calc R U . . .
C13 C 0.31029(16) 0.5946(3) 0.3011(3) 0.0397(14) Uani 1 1 d . . . . .
C14 C 0.33135(17) 0.5809(3) 0.3579(3) 0.0421(15) Uani 1 1 d . . . . .
C15 C 0.42304(18) 0.5900(3) 0.3926(3) 0.0446(16) Uani 1 1 d . . . . .
H15 H 0.431618 0.605883 0.352681 0.053 Uiso 1 1 calc R U . . .
C16 C 0.44696(17) 0.5838(3) 0.4463(3) 0.0429(15) Uani 1 1 d . . . . .
C17 C 0.48289(19) 0.6059(4) 0.4463(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.493422 0.625520 0.409237 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5032(2) 0.5987(4) 0.5016(4) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.527303 0.615764 0.503870 0.081 Uiso 1 1 calc R U . . .
C19 C 0.4874(2) 0.5664(5) 0.5525(4) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.500940 0.558720 0.590113 0.082 Uiso 1 1 calc R U . . .
C20 C 0.45178(19) 0.5452(4) 0.5487(3) 0.0498(17) Uani 1 1 d . . . . .
C21 C 0.4330(2) 0.5114(5) 0.6034(4) 0.074(2) Uani 1 1 d D . . . .
H21A H 0.447189 0.470620 0.618527 0.089 Uiso 1 1 calc R U . . .
H21B H 0.430726 0.545307 0.638732 0.089 Uiso 1 1 calc R U . . .
C22 C 0.3364(2) 0.6513(4) 0.5664(5) 0.074(3) Uani 1 1 d D . . . .
H22A H 0.322820 0.689515 0.545277 0.089 Uiso 1 1 calc R U . . .
H22B H 0.341960 0.666291 0.610207 0.089 Uiso 1 1 calc R U . . .
C23 C 0.3142(2) 0.5868(4) 0.5676(3) 0.0490(17) Uani 1 1 d . . . . .
C24 C 0.2801(2) 0.5847(4) 0.5959(4) 0.0580(19) Uani 1 1 d . . . . .
H24 H 0.270765 0.625164 0.616482 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2604(2) 0.5251(4) 0.5940(4) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.237297 0.523083 0.613618 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2746(2) 0.4659(4) 0.5627(3) 0.0519(18) Uani 1 1 d . . . . .
H26 H 0.261472 0.423107 0.561164 0.062 Uiso 1 1 calc R U . . .
C27 C 0.30694(18) 0.4715(3) 0.5353(3) 0.0406(15) Uani 1 1 d . . . . .
C28 C 0.3243(2) 0.4140(4) 0.5002(3) 0.0456(17) Uani 1 1 d . . . . .
H28 H 0.312892 0.369468 0.497008 0.055 Uiso 1 1 calc R U . . .
C29 C 0.40474(17) 0.3769(3) 0.4189(3) 0.0370(14) Uani 1 1 d . . . . .
C30 C 0.42094(17) 0.3094(3) 0.3931(3) 0.0394(14) Uani 1 1 d . . . . .
C31 C 0.45077(17) 0.3118(4) 0.3538(3) 0.0453(16) Uani 1 1 d . . . . .
H31 H 0.460887 0.355461 0.341006 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4653(2) 0.250000 0.3337(5) 0.049(2) Uani 1 2 d S T P . .
H32 H 0.485585 0.250000 0.305932 0.058 Uiso 1 2 calc R U P . .
C33 C 0.4608(2) 0.250000 0.1552(4) 0.044(2) Uani 1 2 d S T P . .
H33 H 0.482192 0.250001 0.180314 0.052 Uiso 1 2 calc R U P . .
C34 C 0.44561(16) 0.3132(3) 0.1373(3) 0.0395(14) Uani 1 1 d . . . . .
H34 H 0.455777 0.356878 0.149777 0.047 Uiso 1 1 calc R U . . .
C35 C 0.41501(16) 0.3096(3) 0.1005(3) 0.0369(14) Uani 1 1 d . . . . .
C36 C 0.39894(16) 0.3767(3) 0.0749(3) 0.0362(14) Uani 1 1 d . . . . .
C37 C 0.31771(18) 0.4196(3) -0.0014(3) 0.0383(15) Uani 1 1 d . . . . .
H37 H 0.304241 0.377813 0.005813 0.046 Uiso 1 1 calc R U . . .
C38 C 0.30284(17) 0.4773(3) -0.0380(3) 0.0393(15) Uani 1 1 d . . . . .
C39 C 0.26816(18) 0.4765(4) -0.0644(3) 0.0493(17) Uani 1 1 d . . . . .
H39 H 0.252463 0.437366 -0.059189 0.059 Uiso 1 1 calc R U . . .
C40 C 0.25764(19) 0.5347(4) -0.0984(4) 0.0556(19) Uani 1 1 d . . . . .
H40 H 0.233988 0.536261 -0.116133 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2801(2) 0.5891(4) -0.1071(4) 0.0544(19) Uani 1 1 d . . . . .
H41 H 0.272623 0.628409 -0.131497 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3142(2) 0.5874(3) -0.0799(3) 0.0457(16) Uani 1 1 d . . . . .
C43 C 0.3412(2) 0.6451(4) -0.0873(4) 0.070(2) Uani 1 1 d D . . . .
H43A H 0.349637 0.646991 -0.131719 0.084 Uiso 1 1 calc R U . . .
H43B H 0.329640 0.690595 -0.076967 0.084 Uiso 1 1 calc R U . . .


_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 O1 2.171(5) . ?
Co1 O8 2.207(5) . ?
Co1 N1 2.063(5) . ?
Co1 N2 2.197(5) . ?
Co1 N14 2.202(5) . ?
Co1 N15 2.061(5) . ?
Co2 O4 2.204(5) . ?
Co2 O5 2.169(5) . ?
Co2 N6 2.168(5) . ?
Co2 N7 2.086(6) . ?
Co2 N8 2.058(5) . ?
Co2 N9 2.236(5) . ?
Cl1 O9 1.441(11) 7_575 ?
Cl1 O9 1.441(11) . ?
Cl1 O10 1.444(11) . ?
Cl1 O11 1.418(10) . ?
Cl1 O11 1.418(10) 7_575 ?
Cl1 O12 1.434(11) . ?
Cl1 O12 1.434(11) 7_575 ?
Cl2 O13 1.376(9) . ?
Cl2 O13 1.376(9) 7_575 ?
Cl2 O14 1.420(11) . ?
Cl2 O15 1.404(11) 7_575 ?
Cl2 O15 1.404(11) . ?
Cl2 O16 1.401(9) 7_575 ?
Cl2 O16 1.401(9) . ?
Cl3 O17 1.328(14) . ?
Cl3 O18 1.810(17) . ?
Cl3 O19 1.417(8) 7_575 ?
Cl3 O19 1.417(8) . ?
Cl4 O20 1.434(12) . ?
Cl4 O21 1.396(11) . ?
Cl4 O22 1.538(16) . ?
Cl4 O23 1.477(16) . ?
Cl5 O24 1.341(8) . ?
Cl5 O24 1.341(8) 7_565 ?
Cl5 O25 1.587(12) . ?
Cl5 O26 1.362(12) . ?
Cl6 O27 1.439(10) . ?
Cl6 O28 1.446(12) 7_565 ?
Cl6 O28 1.446(12) . ?
Cl6 O29 1.439(12) . ?
Cl6 O30 1.524(12) . ?
Cl6 O30 1.524(12) 7_565 ?
Cl7 O31 1.411(9) . ?
Cl7 O31 1.411(9) 7_565 ?
Cl7 O32 1.540(17) . ?
Cl7 O33 1.317(10) . ?
O1 H1 0.873(9) . ?
O1 C1 1.399(9) . ?
O2 C8 1.231(8) . ?
O3 C14 1.256(8) . ?
O4 H4 0.882(10) . ?
O4 C21 1.421(10) . ?
O5 H5 0.880(10) . ?
O5 C22 1.454(9) . ?
O6 C29 1.199(7) . ?
O7 C36 1.212(7) . ?
O8 H8 0.876(10) . ?
O8 C43 1.429(9) . ?
O9 O9 0.70(4) 7_575 ?
O11 O12 1.14(3) 7_575 ?
O12 O12 1.50(4) 7_575 ?
O13 O15 0.94(2) 7_575 ?
O15 O15 1.55(3) 7_575 ?
O16 O16 0.64(4) 7_575 ?
O28 O28 1.22(5) 7_565 ?
O28 O30 1.29(4) 7_565 ?
N1 C2 1.321(8) . ?
N1 C6 1.343(8) . ?
N2 N3 1.381(7) . ?
N2 C7 1.264(8) . ?
N3 H3 0.8800 . ?
N3 C8 1.342(8) . ?
N4 C9 1.358(8) . ?
N4 C13 1.340(7) . ?
N5 H5A 0.8800 . ?
N5 N6 1.368(7) . ?
N5 C14 1.347(8) . ?
N6 C15 1.286(8) . ?
N7 C16 1.326(8) . ?
N7 C20 1.310(8) . ?
N8 C23 1.323(8) . ?
N8 C27 1.363(8) . ?
N9 N10 1.357(7) . ?
N9 C28 1.299(9) . ?
N10 H10 0.8800 . ?
N10 C29 1.342(8) . ?
N11 C30 1.340(7) . ?
N11 C30 1.340(7) 7_565 ?
N12 C35 1.337(7) . ?
N12 C35 1.337(7) 7_565 ?
N13 H13 0.8800 . ?
N13 N14 1.369(7) . ?
N13 C36 1.369(8) . ?
N14 C37 1.280(8) . ?
N15 C38 1.349(8) . ?
N15 C42 1.333(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(10) . ?
C2 C3 1.395(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.361(11) . ?
C4 H4A 0.9500 . ?
C4 C5 1.407(10) . ?
C5 H5B 0.9500 . ?
C5 C6 1.358(9) . ?
C6 C7 1.469(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.485(9) . ?
C9 C10 1.383(9) . ?
C10 H10A 0.9500 . ?
C10 C11 1.369(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(9) . ?
C13 C14 1.453(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.441(9) . ?
C16 C17 1.391(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(11) . ?
C20 C21 1.495(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.475(10) . ?
C23 C24 1.394(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.348(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.329(10) . ?
C27 C28 1.469(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(9) . ?
C30 C31 1.379(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.382(7) 7_565 ?
C33 C34 1.382(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(8) . ?
C35 C36 1.510(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.452(9) . ?
C38 C39 1.396(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.339(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(10) . ?
C42 C43 1.489(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
O1 Co1 O8 94.1(2) . . ?
O1 Co1 N2 149.63(19) . . ?
O1 Co1 N14 90.26(19) . . ?
N1 Co1 O1 74.48(19) . . ?
N1 Co1 O8 83.60(19) . . ?
N1 Co1 N2 75.74(19) . . ?
N1 Co1 N14 127.3(2) . . ?
N2 Co1 O8 88.35(19) . . ?
N2 Co1 N14 103.20(18) . . ?
N14 Co1 O8 148.62(18) . . ?
N15 Co1 O1 88.0(2) . . ?
N15 Co1 O8 73.71(18) . . ?
N15 Co1 N1 150.3(2) . . ?
N15 Co1 N2 121.49(19) . . ?
N15 Co1 N14 75.41(18) . . ?
O4 Co2 N9 87.1(2) . . ?
O5 Co2 O4 94.1(2) . . ?
O5 Co2 N9 150.32(18) . . ?
N6 Co2 O4 147.2(2) . . ?
N6 Co2 O5 91.8(2) . . ?
N6 Co2 N9 103.07(18) . . ?
N7 Co2 O4 73.0(2) . . ?
N7 Co2 O5 85.4(2) . . ?
N7 Co2 N6 75.4(2) . . ?
N7 Co2 N9 122.9(2) . . ?
N8 Co2 O4 85.7(2) . . ?
N8 Co2 O5 74.54(18) . . ?
N8 Co2 N6 126.82(19) . . ?
N8 Co2 N7 149.7(2) . . ?
N8 Co2 N9 75.99(18) . . ?
O9 Cl1 O9 28.3(16) 7_575 . ?
O9 Cl1 O10 112.2(12) . . ?
O9 Cl1 O10 112.2(12) 7_575 . ?
O11 Cl1 O9 111.6(10) . . ?
O11 Cl1 O9 83.6(10) 7_575 . ?
O11 Cl1 O9 83.6(10) . 7_575 ?
O11 Cl1 O9 111.6(10) 7_575 7_575 ?
O11 Cl1 O10 94.8(8) . . ?
O11 Cl1 O10 94.8(8) 7_575 . ?
O11 Cl1 O11 157.2(14) . 7_575 ?
O11 Cl1 O12 110.1(13) 7_575 7_575 ?
O11 Cl1 O12 47.2(11) . 7_575 ?
O11 Cl1 O12 110.1(13) . . ?
O11 Cl1 O12 47.2(11) 7_575 . ?
O12 Cl1 O9 126.3(13) 7_575 . ?
O12 Cl1 O9 109.7(10) . . ?
O12 Cl1 O9 126.3(13) . 7_575 ?
O12 Cl1 O9 109.7(10) 7_575 7_575 ?
O12 Cl1 O10 117.6(13) 7_575 . ?
O12 Cl1 O10 117.6(13) . . ?
O12 Cl1 O12 62.9(19) . 7_575 ?
O13 Cl2 O13 146.0(12) 7_575 . ?
O13 Cl2 O14 96.0(9) 7_575 . ?
O13 Cl2 O14 96.0(9) . . ?
O13 Cl2 O15 39.7(10) . 7_575 ?
O13 Cl2 O15 106.8(12) 7_575 7_575 ?
O13 Cl2 O15 106.8(12) . . ?
O13 Cl2 O15 39.7(10) 7_575 . ?
O13 Cl2 O16 115.1(11) 7_575 7_575 ?
O13 Cl2 O16 115.1(11) . . ?
O13 Cl2 O16 89.1(12) . 7_575 ?
O13 Cl2 O16 89.1(12) 7_575 . ?
O15 Cl2 O14 115.3(12) . . ?
O15 Cl2 O14 115.3(12) 7_575 . ?
O15 Cl2 O15 67.2(18) . 7_575 ?
O16 Cl2 O14 112.6(12) 7_575 . ?
O16 Cl2 O14 112.6(12) . . ?
O16 Cl2 O15 110.3(11) 7_575 7_575 ?
O16 Cl2 O15 110.3(11) . . ?
O16 Cl2 O15 127.0(12) 7_575 . ?
O16 Cl2 O15 127.0(13) . 7_575 ?
O16 Cl2 O16 26.6(19) . 7_575 ?
O17 Cl3 O18 102.5(14) . . ?
O17 Cl3 O19 114.9(6) . . ?
O17 Cl3 O19 114.9(6) . 7_575 ?
O19 Cl3 O18 101.9(6) . . ?
O19 Cl3 O18 101.9(6) 7_575 . ?
O19 Cl3 O19 117.4(8) 7_575 . ?
O20 Cl4 O22 106.9(10) . . ?
O20 Cl4 O23 118.5(12) . . ?
O21 Cl4 O20 90.6(10) . . ?
O21 Cl4 O22 112.6(10) . . ?
O21 Cl4 O23 110.0(9) . . ?
O23 Cl4 O22 115.7(14) . . ?
O24 Cl5 O24 127.0(9) . 7_565 ?
O24 Cl5 O25 95.3(5) . . ?
O24 Cl5 O25 95.3(5) 7_565 . ?
O24 Cl5 O26 114.8(5) . . ?
O24 Cl5 O26 114.9(5) 7_565 . ?
O26 Cl5 O25 97.7(9) . . ?
O27 Cl6 O28 114.0(12) . 7_565 ?
O27 Cl6 O28 114.0(12) . . ?
O27 Cl6 O29 121.2(12) . . ?
O27 Cl6 O30 101.9(8) . . ?
O27 Cl6 O30 101.9(8) . 7_565 ?
O28 Cl6 O28 50(2) . 7_565 ?
O28 Cl6 O30 51.4(15) 7_565 . ?
O28 Cl6 O30 101.0(14) 7_565 7_565 ?
O28 Cl6 O30 101.0(14) . . ?
O28 Cl6 O30 51.4(15) . 7_565 ?
O29 Cl6 O28 118.9(13) . 7_565 ?
O29 Cl6 O28 118.9(13) . . ?
O29 Cl6 O30 91.9(9) . . ?
O29 Cl6 O30 91.9(9) . 7_565 ?
O30 Cl6 O30 149.5(19) 7_565 . ?
O31 Cl7 O31 120.7(11) 7_565 . ?
O31 Cl7 O32 107.1(7) . . ?
O31 Cl7 O32 107.1(7) 7_565 . ?
O33 Cl7 O31 103.9(6) . . ?
O33 Cl7 O31 103.9(6) . 7_565 ?
O33 Cl7 O32 114.4(11) . . ?
Co1 O1 H1 130.3(17) . . ?
C1 O1 Co1 118.4(4) . . ?
C1 O1 H1 110.4(17) . . ?
Co2 O4 H4 129(2) . . ?
C21 O4 Co2 117.1(5) . . ?
C21 O4 H4 109.4(19) . . ?
Co2 O5 H5 132.7(18) . . ?
C22 O5 Co2 117.3(4) . . ?
C22 O5 H5 108.4(17) . . ?
Co1 O8 H8 134(2) . . ?
C43 O8 Co1 116.3(4) . . ?
C43 O8 H8 107.1(17) . . ?
O9 O9 Cl1 75.8(8) 7_575 . ?
O12 O11 Cl1 67.1(8) 7_575 . ?
Cl1 O12 O12 58.5(10) . 7_575 ?
O11 O12 Cl1 65.6(9) 7_575 . ?
O11 O12 O12 124.1(9) 7_575 7_575 ?
O15 O13 Cl2 71.7(9) 7_575 . ?
Cl2 O15 O15 56.4(9) . 7_575 ?
O13 O15 Cl2 68.6(10) 7_575 . ?
O13 O15 O15 124.8(10) 7_575 7_575 ?
O16 O16 Cl2 76.7(9) 7_575 . ?
O28 O28 Cl6 65.0(10) 7_565 . ?
O28 O28 O30 131.8(9) 7_565 7_565 ?
O30 O28 Cl6 67.4(10) 7_565 . ?
O28 O30 Cl6 61.2(9) 7_565 . ?
C2 N1 Co1 121.4(5) . . ?
C2 N1 C6 120.5(6) . . ?
C6 N1 Co1 117.8(4) . . ?
N3 N2 Co1 129.5(4) . . ?
C7 N2 Co1 113.9(4) . . ?
C7 N2 N3 116.3(5) . . ?
N2 N3 H3 119.7 . . ?
C8 N3 N2 120.7(5) . . ?
C8 N3 H3 119.7 . . ?
C13 N4 C9 117.9(6) . . ?
N6 N5 H5A 120.5 . . ?
C14 N5 H5A 120.5 . . ?
C14 N5 N6 119.0(5) . . ?
N5 N6 Co2 129.1(4) . . ?
C15 N6 Co2 114.7(4) . . ?
C15 N6 N5 116.1(5) . . ?
C16 N7 Co2 117.0(4) . . ?
C20 N7 Co2 122.0(5) . . ?
C20 N7 C16 120.8(6) . . ?
C23 N8 Co2 121.9(4) . . ?
C23 N8 C27 119.2(6) . . ?
C27 N8 Co2 118.9(4) . . ?
N10 N9 Co2 129.8(4) . . ?
C28 N9 Co2 112.4(4) . . ?
C28 N9 N10 117.2(5) . . ?
N9 N10 H10 119.9 . . ?
C29 N10 N9 120.3(5) . . ?
C29 N10 H10 119.9 . . ?
C30 N11 C30 115.3(8) 7_565 . ?
C35 N12 C35 116.1(7) . 7_565 ?
N14 N13 H13 120.8 . . ?
C36 N13 H13 120.8 . . ?
C36 N13 N14 118.3(5) . . ?
N13 N14 Co1 128.3(4) . . ?
C37 N14 Co1 114.5(4) . . ?
C37 N14 N13 116.7(5) . . ?
C38 N15 Co1 117.8(4) . . ?
C42 N15 Co1 122.8(4) . . ?
C42 N15 C38 119.4(5) . . ?
O1 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
O1 C1 C2 109.4(5) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C2 C1 115.7(6) . . ?
N1 C2 C3 121.1(7) . . ?
C3 C2 C1 123.2(6) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 H4A 120.2 . . ?
C3 C4 C5 119.6(6) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5B 120.8 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 H5B 120.8 . . ?
N1 C6 C5 121.7(6) . . ?
N1 C6 C7 113.9(5) . . ?
C5 C6 C7 124.4(6) . . ?
N2 C7 C6 118.3(5) . . ?
N2 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
O2 C8 N3 123.8(6) . . ?
O2 C8 C9 122.1(6) . . ?
N3 C8 C9 114.0(5) . . ?
N4 C9 C8 115.8(5) . . ?
N4 C9 C10 123.0(6) . . ?
C10 C9 C8 121.2(6) . . ?
C9 C10 H10A 120.8 . . ?
C11 C10 C9 118.4(6) . . ?
C11 C10 H10A 120.8 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 121.3 . . ?
C11 C12 C13 117.4(6) . . ?
C13 C12 H12 121.3 . . ?
N4 C13 C12 122.6(6) . . ?
N4 C13 C14 116.1(6) . . ?
C12 C13 C14 121.2(6) . . ?
O3 C14 N5 122.2(6) . . ?
O3 C14 C13 122.8(6) . . ?
N5 C14 C13 114.9(5) . . ?
N6 C15 H15 121.4 . . ?
N6 C15 C16 117.3(6) . . ?
C16 C15 H15 121.4 . . ?
N7 C16 C15 115.3(6) . . ?
N7 C16 C17 120.7(6) . . ?
C17 C16 C15 123.9(7) . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(8) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(7) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
N7 C20 C19 121.7(7) . . ?
N7 C20 C21 116.6(6) . . ?
C19 C20 C21 121.7(7) . . ?
O4 C21 C20 109.0(6) . . ?
O4 C21 H21A 109.9 . . ?
O4 C21 H21B 109.9 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O5 C22 H22A 109.9 . . ?
O5 C22 H22B 109.9 . . ?
O5 C22 C23 109.0(6) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
N8 C23 C22 117.2(6) . . ?
N8 C23 C24 120.6(6) . . ?
C24 C23 C22 122.1(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(7) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(7) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.3(7) . . ?
C27 C26 H26 120.8 . . ?
N8 C27 C28 113.7(6) . . ?
C26 C27 N8 122.9(6) . . ?
C26 C27 C28 123.5(6) . . ?
N9 C28 C27 118.9(6) . . ?
N9 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
O6 C29 N10 124.1(6) . . ?
O6 C29 C30 121.2(6) . . ?
N10 C29 C30 114.7(5) . . ?
N11 C30 C29 115.6(5) . . ?
N11 C30 C31 124.2(6) . . ?
C31 C30 C29 120.2(6) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.2(6) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C31 119.7(9) . 7_565 ?
C31 C32 H32 120.2 7_565 . ?
C31 C32 H32 120.2 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 H33 119.4 7_565 . ?
C34 C33 C34 121.3(8) 7_565 . ?
C33 C34 H34 121.8 . . ?
C35 C34 C33 116.5(6) . . ?
C35 C34 H34 121.8 . . ?
N12 C35 C34 124.8(6) . . ?
N12 C35 C36 116.3(5) . . ?
C34 C35 C36 118.9(5) . . ?
O7 C36 N13 123.4(5) . . ?
O7 C36 C35 121.7(5) . . ?
N13 C36 C35 114.9(5) . . ?
N14 C37 H37 121.4 . . ?
N14 C37 C38 117.2(6) . . ?
C38 C37 H37 121.4 . . ?
N15 C38 C37 115.1(5) . . ?
N15 C38 C39 121.5(6) . . ?
C39 C38 C37 123.5(6) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 C38 117.3(6) . . ?
C40 C39 H39 121.4 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(6) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(6) . . ?
C42 C41 H41 120.4 . . ?
N15 C42 C41 121.3(6) . . ?
N15 C42 C43 115.6(6) . . ?
C41 C42 C43 123.1(6) . . ?
O8 C43 C42 109.8(6) . . ?
O8 C43 H43A 109.7 . . ?
O8 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?

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 O1 C1 C2 1.2(8) . . . . ?
Co1 O8 C43 C42 14.9(9) . . . . ?
Co1 N1 C2 C1 -9.7(8) . . . . ?
Co1 N1 C2 C3 171.6(5) . . . . ?
Co1 N1 C6 C5 -171.4(5) . . . . ?
Co1 N1 C6 C7 6.5(7) . . . . ?
Co1 N2 N3 C8 -26.5(7) . . . . ?
Co1 N2 C7 C6 2.1(7) . . . . ?
Co1 N14 C37 C38 -2.1(7) . . . . ?
Co1 N15 C38 C37 -0.8(7) . . . . ?
Co1 N15 C38 C39 -179.6(5) . . . . ?
Co1 N15 C42 C41 179.6(5) . . . . ?
Co1 N15 C42 C43 0.9(9) . . . . ?
Co2 O4 C21 C20 -15.4(9) . . . . ?
Co2 O5 C22 C23 0.5(9) . . . . ?
Co2 N6 C15 C16 -3.7(7) . . . . ?
Co2 N7 C16 C15 -5.3(7) . . . . ?
Co2 N7 C16 C17 174.6(5) . . . . ?
Co2 N7 C20 C19 -173.6(6) . . . . ?
Co2 N7 C20 C21 4.9(9) . . . . ?
Co2 N8 C23 C22 2.5(9) . . . . ?
Co2 N8 C23 C24 179.2(5) . . . . ?
Co2 N8 C27 C26 179.1(5) . . . . ?
Co2 N8 C27 C28 -0.4(7) . . . . ?
Co2 N9 N10 C29 -8.2(8) . . . . ?
Co2 N9 C28 C27 3.7(7) . . . . ?
O1 C1 C2 N1 5.0(9) . . . . ?
O1 C1 C2 C3 -176.3(6) . . . . ?
O2 C8 C9 N4 162.4(7) . . . . ?
O2 C8 C9 C10 -18.4(10) . . . . ?
O5 C22 C23 N8 -1.8(11) . . . . ?
O5 C22 C23 C24 -178.5(7) . . . . ?
O6 C29 C30 N11 165.3(6) . . . . ?
O6 C29 C30 C31 -12.8(9) . . . . ?
O9 Cl1 O11 O12 124.4(18) 7_575 . . 7_575 ?
O9 Cl1 O11 O12 120.1(16) . . . 7_575 ?
O9 Cl1 O12 O11 86.7(19) 7_575 . . 7_575 ?
O9 Cl1 O12 O11 60.6(19) . . . 7_575 ?
O9 Cl1 O12 O12 -95.4(14) 7_575 . . 7_575 ?
O9 Cl1 O12 O12 -121.5(13) . . . 7_575 ?
O10 Cl1 O9 O9 -95.9(5) . . . 7_575 ?
O10 Cl1 O11 O12 -123.7(18) . . . 7_575 ?
O10 Cl1 O12 O11 -69.3(16) . . . 7_575 ?
O10 Cl1 O12 O12 108.6(10) . . . 7_575 ?
O11 Cl1 O9 O9 9.1(9) . . . 7_575 ?
O11 Cl1 O9 O9 171.5(8) 7_575 . . 7_575 ?
O11 Cl1 O11 O12 -9(5) 7_575 . . 7_575 ?
O11 Cl1 O12 O11 -176.3(18) . . . 7_575 ?
O11 Cl1 O12 O12 1.6(8) . . . 7_575 ?
O11 Cl1 O12 O12 177.9(10) 7_575 . . 7_575 ?
O12 Cl1 O9 O9 61.1(13) 7_575 . . 7_575 ?
O12 Cl1 O9 O9 131.4(12) . . . 7_575 ?
O12 Cl1 O11 O12 -2.0(10) . . . 7_575 ?
O12 Cl1 O12 O11 -177.9(10) 7_575 . . 7_575 ?
O13 Cl2 O13 O15 13(4) 7_575 . . 7_575 ?
O13 Cl2 O15 O13 173(2) . . . 7_575 ?
O13 Cl2 O15 O15 -175.5(15) 7_575 . . 7_575 ?
O13 Cl2 O15 O15 -3.0(10) . . . 7_575 ?
O13 Cl2 O16 O16 -168.2(8) 7_575 . . 7_575 ?
O13 Cl2 O16 O16 -13.1(9) . . . 7_575 ?
O14 Cl2 O13 O15 123(2) . . . 7_575 ?
O14 Cl2 O15 O13 67(2) . . . 7_575 ?
O14 Cl2 O15 O15 -108.3(10) . . . 7_575 ?
O14 Cl2 O16 O16 95.7(5) . . . 7_575 ?
O15 Cl2 O13 O15 4.3(14) . . . 7_575 ?
O15 Cl2 O15 O13 175.5(15) 7_575 . . 7_575 ?
O15 Cl2 O16 O16 -133.9(12) . . . 7_575 ?
O15 Cl2 O16 O16 -57.7(13) 7_575 . . 7_575 ?
O16 Cl2 O13 O15 -118(2) . . . 7_575 ?
O16 Cl2 O13 O15 -124(2) 7_575 . . 7_575 ?
O16 Cl2 O15 O13 -62(2) . . . 7_575 ?
O16 Cl2 O15 O13 -86(2) 7_575 . . 7_575 ?
O16 Cl2 O15 O15 98.9(15) 7_575 . . 7_575 ?
O16 Cl2 O15 O15 122.7(13) . . . 7_575 ?
O27 Cl6 O28 O28 102.0(9) . . . 7_565 ?
O27 Cl6 O28 O30 -86.2(15) . . . 7_565 ?
O27 Cl6 O30 O28 -111.3(16) . . . 7_565 ?
O28 Cl6 O28 O30 171.8(10) 7_565 . . 7_565 ?
O28 Cl6 O30 O28 6.4(8) . . . 7_565 ?
O29 Cl6 O28 O28 -104.9(9) . . . 7_565 ?
O29 Cl6 O28 O30 66.9(16) . . . 7_565 ?
O29 Cl6 O30 O28 126.3(17) . . . 7_565 ?
O30 Cl6 O28 O28 -171.8(10) 7_565 . . 7_565 ?
O30 Cl6 O28 O28 -6.5(8) . . . 7_565 ?
O30 Cl6 O28 O30 165.3(19) . . . 7_565 ?
O30 Cl6 O30 O28 29(4) 7_565 . . 7_565 ?
N1 C2 C3 C4 -0.8(11) . . . . ?
N1 C6 C7 N2 -5.6(8) . . . . ?
N2 N3 C8 O2 2.4(10) . . . . ?
N2 N3 C8 C9 -176.4(5) . . . . ?
N3 N2 C7 C6 176.4(5) . . . . ?
N3 C8 C9 N4 -18.7(8) . . . . ?
N3 C8 C9 C10 160.4(6) . . . . ?
N4 C9 C10 C11 -2.1(11) . . . . ?
N4 C13 C14 O3 -163.7(6) . . . . ?
N4 C13 C14 N5 17.4(8) . . . . ?
N5 N6 C15 C16 179.8(5) . . . . ?
N6 N5 C14 O3 -4.3(9) . . . . ?
N6 N5 C14 C13 174.5(5) . . . . ?
N6 C15 C16 N7 6.0(9) . . . . ?
N6 C15 C16 C17 -173.9(6) . . . . ?
N7 C16 C17 C18 -1.5(11) . . . . ?
N7 C20 C21 O4 7.2(10) . . . . ?
N8 C23 C24 C25 1.4(12) . . . . ?
N8 C27 C28 N9 -2.4(9) . . . . ?
N9 N10 C29 O6 -3.7(10) . . . . ?
N9 N10 C29 C30 176.4(5) . . . . ?
N10 N9 C28 C27 175.2(6) . . . . ?
N10 C29 C30 N11 -14.8(8) . . . . ?
N10 C29 C30 C31 167.1(6) . . . . ?
N11 C30 C31 C32 -0.6(11) . . . . ?
N12 C35 C36 O7 -163.7(6) . . . . ?
N12 C35 C36 N13 16.2(8) . . . . ?
N13 N14 C37 C38 -174.3(5) . . . . ?
N14 N13 C36 O7 6.0(9) . . . . ?
N14 N13 C36 C35 -173.8(5) . . . . ?
N14 C37 C38 N15 2.0(9) . . . . ?
N14 C37 C38 C39 -179.3(6) . . . . ?
N15 C38 C39 C40 -0.9(10) . . . . ?
N15 C42 C43 O8 -10.4(10) . . . . ?
C1 C2 C3 C4 -179.4(7) . . . . ?
C2 N1 C6 C5 2.7(10) . . . . ?
C2 N1 C6 C7 -179.4(6) . . . . ?
C2 C3 C4 C5 3.4(11) . . . . ?
C3 C4 C5 C6 -2.9(11) . . . . ?
C4 C5 C6 N1 -0.1(10) . . . . ?
C4 C5 C6 C7 -177.7(6) . . . . ?
C5 C6 C7 N2 172.2(6) . . . . ?
C6 N1 C2 C1 176.5(6) . . . . ?
C6 N1 C2 C3 -2.2(10) . . . . ?
C7 N2 N3 C8 160.3(6) . . . . ?
C8 C9 C10 C11 178.9(7) . . . . ?
C9 N4 C13 C12 -2.1(10) . . . . ?
C9 N4 C13 C14 -179.2(5) . . . . ?
C9 C10 C11 C12 0.6(14) . . . . ?
C10 C11 C12 C13 0.0(13) . . . . ?
C11 C12 C13 N4 0.8(11) . . . . ?
C11 C12 C13 C14 177.7(7) . . . . ?
C12 C13 C14 O3 19.1(10) . . . . ?
C12 C13 C14 N5 -159.7(6) . . . . ?
C13 N4 C9 C8 -178.1(5) . . . . ?
C13 N4 C9 C10 2.8(10) . . . . ?
C14 N5 N6 Co2 20.9(7) . . . . ?
C14 N5 N6 C15 -163.3(6) . . . . ?
C15 C16 C17 C18 178.4(7) . . . . ?
C16 N7 C20 C19 2.3(10) . . . . ?
C16 N7 C20 C21 -179.2(7) . . . . ?
C16 C17 C18 C19 3.7(12) . . . . ?
C17 C18 C19 C20 -3.1(12) . . . . ?
C18 C19 C20 N7 0.1(12) . . . . ?
C18 C19 C20 C21 -178.4(8) . . . . ?
C19 C20 C21 O4 -174.2(7) . . . . ?
C20 N7 C16 C15 178.5(6) . . . . ?
C20 N7 C16 C17 -1.6(10) . . . . ?
C22 C23 C24 C25 178.0(8) . . . . ?
C23 N8 C27 C26 -1.1(10) . . . . ?
C23 N8 C27 C28 179.4(6) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
C24 C25 C26 C27 -0.8(12) . . . . ?
C25 C26 C27 N8 1.8(11) . . . . ?
C25 C26 C27 C28 -178.8(7) . . . . ?
C26 C27 C28 N9 178.1(6) . . . . ?
C27 N8 C23 C22 -177.3(7) . . . . ?
C27 N8 C23 C24 -0.5(10) . . . . ?
C28 N9 N10 C29 -177.9(6) . . . . ?
C29 C30 C31 C32 177.3(7) . . . . ?
C30 N11 C30 C29 -175.6(4) 7_565 . . . ?
C30 N11 C30 C31 2.4(12) 7_565 . . . ?
C30 C31 C32 C31 -1.3(13) . . . 7_565 ?
C33 C34 C35 N12 1.8(10) . . . . ?
C33 C34 C35 C36 -175.0(6) . . . . ?
C34 C33 C34 C35 -0.7(13) 7_565 . . . ?
C34 C35 C36 O7 13.3(9) . . . . ?
C34 C35 C36 N13 -166.9(5) . . . . ?
C35 N12 C35 C34 -2.7(12) 7_565 . . . ?
C35 N12 C35 C36 174.1(4) 7_565 . . . ?
C36 N13 N14 Co1 9.3(8) . . . . ?
C36 N13 N14 C37 -179.7(5) . . . . ?
C37 C38 C39 C40 -179.6(7) . . . . ?
C38 N15 C42 C41 -0.3(10) . . . . ?
C38 N15 C42 C43 -179.0(6) . . . . ?
C38 C39 C40 C41 1.6(12) . . . . ?
C39 C40 C41 C42 -1.5(12) . . . . ?
C40 C41 C42 N15 0.9(11) . . . . ?
C40 C41 C42 C43 179.5(8) . . . . ?
C41 C42 C43 O8 170.9(7) . . . . ?
C42 N15 C38 C37 179.1(6) . . . . ?
C42 N15 C38 C39 0.3(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.057 0.500 2345 777 ' '
2 0.000 -0.015 0.000 2346 777 ' '
3 0.193 0.250 0.552 55 22 ' '
4 0.693 0.250 0.948 56 22 ' '
5 0.307 0.750 0.052 55 21 ' '
6 0.807 0.750 0.448 55 21 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
