# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_g2646
_database_code_depnum_ccdc_archive 'CCDC 2341023'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2019-06-14
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/1

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H62 Co2 N12, 4(Cl O4)'
_chemical_formula_sum            'C44 H62 Cl4 Co2 N12 O16'
_chemical_formula_weight         1274.71
_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'
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'
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'

_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                   11.4940(6)
_cell_length_b                   11.7996(7)
_cell_length_c                   12.1256(7)
_cell_angle_alpha                70.583(2)
_cell_angle_beta                 64.862(2)
_cell_angle_gamma                67.714(2)
_cell_volume                     1348.44(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      4.11
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    7.319
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0636 before and 0.0359 after correction. The Ratio 
of minimum to maximum transmission is 0.7691. The λ/2 correction 
factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.353
_diffrn_reflns_theta_min         4.114
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel Multilayer optics '
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'I\mS Incoatec Microfocus Source'
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4854
_reflns_number_total             4933
_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, 2016)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.047
_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)+(0.0362P)²+1.1310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C27(H27), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C36(H36A,H36B,H36C), C52(H52A,H52B,
 H52C), C62(H62A,H62B,H62C)
;
_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
Co1 Co 0.22689(3) 0.27730(2) 0.76197(2) 0.01102(8) Uani 1 1 d . . . . .
N1 N 0.09333(14) 0.33930(13) 0.94994(13) 0.0121(3) Uani 1 1 d . . . . .
N2 N 0.07140(14) 0.19914(13) 0.80758(13) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.30418(14) 0.17807(13) 0.60984(13) 0.0125(3) Uani 1 1 d . . . . .
N4 N 0.09912(14) 0.44157(13) 0.67577(13) 0.0120(3) Uani 1 1 d . . . . .
N5 N 0.33901(15) 0.09917(14) 0.84966(14) 0.0160(3) Uani 1 1 d . . . . .
N6 N 0.37740(15) 0.34180(14) 0.74936(14) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.05129(17) 0.47745(16) 0.93964(15) 0.0137(3) Uani 1 1 d . . . . .
H1A H 0.012110 0.518459 0.872696 0.016 Uiso 1 1 calc R . . . .
H1B H 0.131800 0.505167 0.914569 0.016 Uiso 1 1 calc R . . . .
C2 C -0.02635(18) 0.29435(17) 0.99072(17) 0.0160(4) Uani 1 1 d . . . . .
H2A H -0.094800 0.360501 0.957923 0.019 Uiso 1 1 calc R . . . .
H2B H -0.065124 0.277547 1.082728 0.019 Uiso 1 1 calc R . . . .
C3 C 0.00911(18) 0.17611(16) 0.94537(16) 0.0163(4) Uani 1 1 d . . . . .
H3A H 0.072179 0.107664 0.983174 0.020 Uiso 1 1 calc R . . . .
H3B H -0.072711 0.150259 0.971017 0.020 Uiso 1 1 calc R . . . .
C4 C 0.16575(19) 0.27516(17) 1.04002(17) 0.0191(4) Uani 1 1 d . . . . .
H4A H 0.243581 0.306087 1.013118 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.195635 0.184775 1.043814 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.105856 0.292261 1.122582 0.029 Uiso 1 1 calc GR . . . .
C5 C 0.13132(18) 0.08034(16) 0.76250(17) 0.0152(4) Uani 1 1 d . . . . .
H5A H 0.060392 0.052838 0.761647 0.018 Uiso 1 1 calc R . . . .
H5B H 0.176102 0.014388 0.818927 0.018 Uiso 1 1 calc R . . . .
C6 C 0.23172(17) 0.10018(16) 0.63288(17) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.25116(18) 0.03702(17) 0.54574(18) 0.0184(4) Uani 1 1 d . . . . .
H7 H 0.196231 -0.014537 0.563704 0.022 Uiso 1 1 calc R . . . .
C8 C 0.35269(19) 0.05077(17) 0.43158(17) 0.0193(4) Uani 1 1 d . . . . .
H8 H 0.368356 0.008779 0.369855 0.023 Uiso 1 1 calc R . . . .
C9 C 0.43040(19) 0.12610(17) 0.40903(17) 0.0180(4) Uani 1 1 d . . . . .
H9 H 0.501822 0.134686 0.332208 0.022 Uiso 1 1 calc R . . . .
C10 C 0.40406(18) 0.18964(16) 0.49907(17) 0.0157(4) Uani 1 1 d . . . . .
C16 C 0.48843(19) 0.27041(19) 0.47737(18) 0.0219(4) Uani 1 1 d . . . . .
H16A H 0.528698 0.239958 0.542388 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.432579 0.356847 0.479716 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.559314 0.267355 0.395786 0.033 Uiso 1 1 calc GR . . . .
C25 C -0.02559(17) 0.28691(16) 0.74537(17) 0.0156(4) Uani 1 1 d . . . . .
H25A H -0.117149 0.284695 0.802951 0.019 Uiso 1 1 calc R . . . .
H25B H -0.009055 0.257365 0.671165 0.019 Uiso 1 1 calc R . . . .
C26 C -0.01919(18) 0.42044(17) 0.70542(17) 0.0163(4) Uani 1 1 d . . . . .
C27 C -0.1329(2) 0.51628(19) 0.6954(2) 0.0266(4) Uani 1 1 d . . . . .
H27 H -0.215718 0.498645 0.720721 0.032 Uiso 1 1 calc R . . . .
C28 C -0.1240(2) 0.63794(19) 0.6481(2) 0.0301(5) Uani 1 1 d . . . . .
H28 H -0.200565 0.705026 0.640310 0.036 Uiso 1 1 calc R . . . .
C29 C -0.0029(2) 0.66039(18) 0.61258(18) 0.0218(4) Uani 1 1 d . . . . .
H29 H 0.005768 0.742957 0.577070 0.026 Uiso 1 1 calc R . . . .
C30 C 0.10733(19) 0.56138(17) 0.62890(16) 0.0154(4) Uani 1 1 d . . . . .
C36 C 0.23555(19) 0.58846(17) 0.59932(18) 0.0202(4) Uani 1 1 d . . . . .
H36A H 0.310896 0.524683 0.557440 0.030 Uiso 1 1 calc GR . . . .
H36B H 0.244488 0.587356 0.676556 0.030 Uiso 1 1 calc GR . . . .
H36C H 0.235312 0.671087 0.544587 0.030 Uiso 1 1 calc GR . . . .
C51 C 0.40694(18) 0.00719(17) 0.88489(16) 0.0159(4) Uani 1 1 d . . . . .
C52 C 0.4944(2) -0.10865(17) 0.93095(19) 0.0213(4) Uani 1 1 d . . . . .
H52A H 0.456649 -0.130257 1.021922 0.032 Uiso 1 1 calc GR . . . .
H52B H 0.583098 -0.097682 0.906228 0.032 Uiso 1 1 calc GR . . . .
H52C H 0.502386 -0.176030 0.895705 0.032 Uiso 1 1 calc GR . . . .
C61 C 0.46720(18) 0.35925(17) 0.75137(17) 0.0170(4) Uani 1 1 d . . . . .
C62 C 0.58267(19) 0.38289(18) 0.7511(2) 0.0220(4) Uani 1 1 d . . . . .
H62A H 0.583291 0.360096 0.836328 0.033 Uiso 1 1 calc GR . . . .
H62B H 0.577713 0.471849 0.717863 0.033 Uiso 1 1 calc GR . . . .
H62C H 0.664808 0.332649 0.698923 0.033 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.37130(4) 0.66653(4) 0.88676(4) 0.01797(10) Uani 1 1 d . . . . .
O11 O 0.33420(14) 0.58260(16) 0.85342(16) 0.0349(4) Uani 1 1 d . . . . .
O12 O 0.51489(13) 0.64400(13) 0.83414(14) 0.0248(3) Uani 1 1 d . . . . .
O13 O 0.30851(15) 0.79353(14) 0.83683(15) 0.0337(4) Uani 1 1 d . . . . .
O14 O 0.32792(16) 0.64855(17) 1.01878(14) 0.0356(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80203(4) 0.05593(4) 0.73188(4) 0.01861(10) Uani 1 1 d . . . . .
O21 O 0.65964(15) 0.09753(15) 0.75286(16) 0.0331(4) Uani 1 1 d . . . . .
O22 O 0.85725(17) -0.06459(14) 0.70049(15) 0.0368(4) Uani 1 1 d . . . . .
O23 O 0.86363(16) 0.14516(15) 0.63291(14) 0.0324(3) Uani 1 1 d . . . . .
O24 O 0.81957(15) 0.05073(15) 0.84441(13) 0.0296(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 Co1 7.8707(6) 2_567 ?
Co1 N1 2.3175(14) . ?
Co1 N2 2.1028(14) . ?
Co1 N3 2.1950(14) . ?
Co1 N4 2.1918(14) . ?
Co1 N5 2.1984(15) . ?
Co1 N6 2.0718(15) . ?
N1 C1 1.492(2) . ?
N1 C2 1.490(2) . ?
N1 C4 1.485(2) . ?
N2 C3 1.486(2) . ?
N2 C5 1.482(2) . ?
N2 C25 1.485(2) . ?
N3 C6 1.352(2) . ?
N3 C10 1.352(2) . ?
N4 C26 1.350(2) . ?
N4 C30 1.361(2) . ?
N5 C51 1.141(2) . ?
N6 C61 1.138(2) . ?
C1 C1 1.547(3) 2_567 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.509(2) . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 C16 1.495(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(2) . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C30 C36 1.495(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C51 C52 1.455(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.455(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Cl1 O11 1.4350(15) . ?
Cl1 O12 1.4446(14) . ?
Cl1 O13 1.4426(15) . ?
Cl1 O14 1.4257(15) . ?
Cl2 O21 1.4506(15) . ?
Cl2 O22 1.4283(16) . ?
Cl2 O23 1.4330(15) . ?
Cl2 O24 1.4404(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Co1 20.60(3) . 2_567 ?
N2 Co1 Co1 91.67(4) . 2_567 ?
N2 Co1 N1 81.56(5) . . ?
N2 Co1 N3 78.58(6) . . ?
N2 Co1 N4 82.72(5) . . ?
N2 Co1 N5 90.25(6) . . ?
N3 Co1 Co1 163.37(4) . 2_567 ?
N3 Co1 N1 159.65(5) . . ?
N3 Co1 N5 82.49(5) . . ?
N4 Co1 Co1 70.85(4) . 2_567 ?
N4 Co1 N1 87.42(5) . . ?
N4 Co1 N3 94.37(5) . . ?
N4 Co1 N5 172.76(5) . . ?
N5 Co1 Co1 111.26(4) . 2_567 ?
N5 Co1 N1 93.27(5) . . ?
N6 Co1 Co1 83.62(4) . 2_567 ?
N6 Co1 N1 91.15(6) . . ?
N6 Co1 N2 169.97(6) . . ?
N6 Co1 N3 107.99(6) . . ?
N6 Co1 N4 103.93(6) . . ?
N6 Co1 N5 83.27(6) . . ?
C1 N1 Co1 113.62(10) . . ?
C2 N1 Co1 104.12(10) . . ?
C2 N1 C1 109.82(13) . . ?
C4 N1 Co1 108.92(10) . . ?
C4 N1 C1 110.18(13) . . ?
C4 N1 C2 110.00(14) . . ?
C3 N2 Co1 106.55(10) . . ?
C5 N2 Co1 107.86(10) . . ?
C5 N2 C3 111.03(13) . . ?
C5 N2 C25 109.73(13) . . ?
C25 N2 Co1 109.47(10) . . ?
C25 N2 C3 112.06(14) . . ?
C6 N3 Co1 111.63(11) . . ?
C10 N3 Co1 129.98(12) . . ?
C10 N3 C6 118.26(15) . . ?
C26 N4 Co1 109.24(11) . . ?
C26 N4 C30 118.06(15) . . ?
C30 N4 Co1 130.40(12) . . ?
C51 N5 Co1 173.59(15) . . ?
C61 N6 Co1 169.60(15) . . ?
N1 C1 C1 114.63(17) . 2_567 ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C1 C1 H1A 108.6 2_567 . ?
C1 C1 H1B 108.6 2_567 . ?
H1A C1 H1B 107.6 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.48(14) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N2 C3 C2 109.79(14) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
N2 C5 C6 109.21(14) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N3 C6 C5 116.07(15) . . ?
N3 C6 C7 122.82(17) . . ?
C7 C6 C5 121.05(16) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.50(17) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.08(17) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.83(17) . . ?
C10 C9 H9 120.1 . . ?
N3 C10 C9 121.43(17) . . ?
N3 C10 C16 117.80(16) . . ?
C9 C10 C16 120.75(17) . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
N2 C25 C26 114.32(14) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N4 C26 C25 118.36(15) . . ?
N4 C26 C27 122.57(17) . . ?
C27 C26 C25 119.01(16) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.00(18) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.09(19) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.68(18) . . ?
C30 C29 H29 120.2 . . ?
N4 C30 C29 121.49(17) . . ?
N4 C30 C36 119.35(16) . . ?
C29 C30 C36 119.11(16) . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C51 C52 178.78(19) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C61 C62 178.8(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O11 Cl1 O12 109.20(9) . . ?
O11 Cl1 O13 108.93(10) . . ?
O13 Cl1 O12 109.21(9) . . ?
O14 Cl1 O11 110.18(10) . . ?
O14 Cl1 O12 110.15(9) . . ?
O14 Cl1 O13 109.15(10) . . ?
O22 Cl2 O21 109.22(10) . . ?
O22 Cl2 O23 110.70(10) . . ?
O22 Cl2 O24 110.77(10) . . ?
O23 Cl2 O21 108.65(10) . . ?
O23 Cl2 O24 109.40(9) . . ?
O24 Cl2 O21 108.03(9) . . ?

_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_g2637
_database_code_depnum_ccdc_archive 'CCDC 2341024'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_g2637               
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4       .     Please Check 
RESPONSE: H4 has an acceptor in O11 of ClO4 with a distance of 2.65 A. 
Additionally, this ClO4 molecule shows signs of a weak disorder, which we were
not able to refine. Due to steric hindrance many similar molecules do not 
have an acceptor or the angle/distance do not meet the CheckCif criteria.
;
# end Validation Reply Form
_audit_creation_date             2024-03-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 Co2 N8 O2, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C37 H56 Cl2 Co2 N8 O11'
_chemical_formula_weight         977.65
_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      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                   10.0649(2)
_cell_length_b                   32.2086(5)
_cell_length_c                   13.7980(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.8920(10)
_cell_angle_gamma                90
_cell_volume                     4178.90(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.335
_cell_measurement_theta_min      2.744
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    7.980
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.5908.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0400
0.00 1.00 -1.00 0.0180
-1.00 0.00 1.00 0.1640
0.00 2.00 1.00 0.0170
0.00 -2.00 -1.00 0.0150
0.00 0.00 1.00 0.0310
0.00 0.00 -1.00 0.0230
2.00 -1.00 -1.00 0.0960

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31286
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.543
_diffrn_reflns_theta_min         2.744
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR ULTRA'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'I\mS Incoatec microfocus source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_type              'Bruker X8 PROSPECTOR ULTRA'
_diffrn_source_voltage           45.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6684
_reflns_number_total             7669
_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, 2016)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker , 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.036
_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)+(0.0478P)²+5.0156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3 = O4-H4
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C27(H27), C28(H28), C29(H29), C47(H47), C48(H48),
 C49(H49), C67(H67), C68(H68), C69(H69)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C36(H36A,H36B,H36C), C44(H44A,H44B,
 H44C), C56(H56A,H56B,H56C), C76(H76A,H76B,H76C), C1S(H1SA,H1SB,H1SC)
3.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap


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 0.31747(4) 0.41440(2) 0.24952(3) 0.01425(11) Uani 1 1 d . . . . .
Co2 Co 0.34454(5) 0.32003(2) 0.32081(3) 0.01615(11) Uani 1 1 d . . . . .
O3 O 0.4587(2) 0.36986(6) 0.28979(15) 0.0203(4) Uani 1 1 d D . . . .
H3 H 0.545(2) 0.3723(11) 0.310(3) 0.029(9) Uiso 1 1 d D . . . .
O4 O 0.2024(2) 0.36427(5) 0.28669(14) 0.0174(4) Uani 1 1 d D . . . .
H4 H 0.117(2) 0.3603(11) 0.251(2) 0.033(10) Uiso 1 1 d D . . . .
N1 N 0.2218(2) 0.40318(7) 0.07135(16) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.1333(2) 0.45358(6) 0.21207(16) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.3313(2) 0.44159(6) 0.40066(16) 0.0175(5) Uani 1 1 d . . . . .
N4 N 0.4007(2) 0.47329(7) 0.20232(16) 0.0178(5) Uani 1 1 d . . . . .
N41 N 0.2764(3) 0.29319(7) 0.14734(17) 0.0222(5) Uani 1 1 d . . . . .
N42 N 0.5122(3) 0.27632(7) 0.33968(18) 0.0224(5) Uani 1 1 d . . . . .
N43 N 0.4740(2) 0.32403(6) 0.48912(17) 0.0179(5) Uani 1 1 d . . . . .
N44 N 0.2357(3) 0.26228(7) 0.34345(16) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.1690(3) 0.35978(8) 0.0546(2) 0.0212(6) Uani 1 1 d . . . . .
H1A H 0.107898 0.356059 -0.019043 0.025 Uiso 1 1 calc R U . . .
H1B H 0.110383 0.354334 0.097586 0.025 Uiso 1 1 calc R U . . .
C2 C 0.0997(3) 0.43235(8) 0.0337(2) 0.0196(6) Uani 1 1 d . . . . .
H2A H 0.029071 0.421402 -0.031334 0.023 Uiso 1 1 calc R U . . .
H2B H 0.133481 0.459490 0.017972 0.023 Uiso 1 1 calc R U . . .
C3 C 0.0285(3) 0.43858(8) 0.11259(19) 0.0191(6) Uani 1 1 d . . . . .
H3A H -0.049441 0.459053 0.085859 0.023 Uiso 1 1 calc R U . . .
H3B H -0.013077 0.412007 0.124064 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3122(3) 0.41063(9) 0.0087(2) 0.0223(6) Uani 1 1 d . . . . .
H4A H 0.396291 0.392719 0.033600 0.033 Uiso 1 1 calc R U . . .
H4B H 0.342030 0.439777 0.015237 0.033 Uiso 1 1 calc R U . . .
H4C H 0.257953 0.404329 -0.064270 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0795(3) 0.44852(8) 0.2982(2) 0.0177(5) Uani 1 1 d . . . . .
H5A H 0.032657 0.421154 0.292650 0.021 Uiso 1 1 calc R U . . .
H5B H 0.008336 0.470335 0.293799 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2013(3) 0.45168(8) 0.4008(2) 0.0181(5) Uani 1 1 d . . . . .
C7 C 0.1771(3) 0.46363(8) 0.4897(2) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.084273 0.470750 0.487122 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2917(4) 0.46489(9) 0.5822(2) 0.0278(7) Uani 1 1 d . . . . .
H8 H 0.278450 0.472178 0.644848 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4253(3) 0.45547(9) 0.5826(2) 0.0274(7) Uani 1 1 d . . . . .
H9 H 0.505071 0.456767 0.645496 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4435(3) 0.44404(8) 0.4908(2) 0.0232(6) Uani 1 1 d . . . . .
C16 C 0.5869(3) 0.43384(9) 0.4888(2) 0.0282(7) Uani 1 1 d . . . . .
H16A H 0.603129 0.449565 0.433278 0.042 Uiso 1 1 calc R U . . .
H16B H 0.592219 0.404042 0.476317 0.042 Uiso 1 1 calc R U . . .
H16C H 0.659660 0.441204 0.555625 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1724(3) 0.49760(8) 0.2060(2) 0.0176(5) Uani 1 1 d . . . . .
H25A H 0.189225 0.510957 0.273925 0.021 Uiso 1 1 calc R U . . .
H25B H 0.091130 0.511959 0.153855 0.021 Uiso 1 1 calc R U . . .
C26 C 0.3021(3) 0.50350(8) 0.17754(19) 0.0166(5) Uani 1 1 d . . . . .
C27 C 0.3181(3) 0.54089(9) 0.1322(2) 0.0226(6) Uani 1 1 d . . . . .
H27 H 0.245583 0.561411 0.115344 0.027 Uiso 1 1 calc R U . . .
C28 C 0.4410(3) 0.54754(9) 0.1121(2) 0.0268(6) Uani 1 1 d . . . . .
H28 H 0.455098 0.572761 0.081426 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5435(3) 0.51674(9) 0.1376(2) 0.0250(6) Uani 1 1 d . . . . .
H29 H 0.629306 0.520749 0.124822 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5209(3) 0.48000(9) 0.1818(2) 0.0213(6) Uani 1 1 d . . . . .
C36 C 0.6309(3) 0.44645(10) 0.2096(2) 0.0295(7) Uani 1 1 d . . . . .
H36A H 0.588500 0.420686 0.174205 0.044 Uiso 1 1 calc R U . . .
H36B H 0.666350 0.442013 0.284783 0.044 Uiso 1 1 calc R U . . .
H36C H 0.709827 0.454682 0.187928 0.044 Uiso 1 1 calc R U . . .
C41 C 0.2911(3) 0.32869(9) 0.0827(2) 0.0232(6) Uani 1 1 d . . . . .
H41A H 0.298405 0.317618 0.017800 0.028 Uiso 1 1 calc R U . . .
H41B H 0.380970 0.343469 0.120531 0.028 Uiso 1 1 calc R U . . .
C42 C 0.3896(4) 0.26242(9) 0.1543(2) 0.0280(7) Uani 1 1 d . . . . .
H42A H 0.402554 0.260944 0.086569 0.034 Uiso 1 1 calc R U . . .
H42B H 0.358885 0.234670 0.169033 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5298(3) 0.27320(9) 0.2375(2) 0.0287(7) Uani 1 1 d . . . . .
H43A H 0.600937 0.251540 0.240619 0.034 Uiso 1 1 calc R U . . .
H43B H 0.564751 0.299983 0.220716 0.034 Uiso 1 1 calc R U . . .
C44 C 0.1371(3) 0.27280(9) 0.0978(2) 0.0287(7) Uani 1 1 d . . . . .
H44A H 0.061132 0.291964 0.097030 0.043 Uiso 1 1 calc R U . . .
H44B H 0.132581 0.247808 0.137002 0.043 Uiso 1 1 calc R U . . .
H44C H 0.125261 0.265099 0.026479 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6424(3) 0.29270(9) 0.4199(2) 0.0262(6) Uani 1 1 d . . . . .
H45A H 0.686577 0.313672 0.388457 0.031 Uiso 1 1 calc R U . . .
H45B H 0.711402 0.269805 0.446936 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6097(3) 0.31219(9) 0.5082(2) 0.0232(6) Uani 1 1 d . . . . .
C47 C 0.7169(3) 0.31885(10) 0.6035(2) 0.0308(7) Uani 1 1 d . . . . .
H47 H 0.811337 0.309929 0.615256 0.037 Uiso 1 1 calc R U . . .
C48 C 0.6841(3) 0.33865(10) 0.6808(2) 0.0314(7) Uani 1 1 d . . . . .
H48 H 0.756493 0.344591 0.745627 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5447(3) 0.34970(9) 0.6627(2) 0.0264(6) Uani 1 1 d . . . . .
H49 H 0.519796 0.362705 0.715699 0.032 Uiso 1 1 calc R U . . .
C50 C 0.4406(3) 0.34160(8) 0.5660(2) 0.0200(6) Uani 1 1 d . . . . .
C56 C 0.2875(3) 0.35145(9) 0.5436(2) 0.0219(6) Uani 1 1 d . . . . .
H56A H 0.235101 0.325702 0.542595 0.033 Uiso 1 1 calc R U . . .
H56B H 0.247718 0.365187 0.476001 0.033 Uiso 1 1 calc R U . . .
H56C H 0.279155 0.369916 0.597630 0.033 Uiso 1 1 calc R U . . .
C65 C 0.4732(3) 0.23566(8) 0.3732(2) 0.0248(6) Uani 1 1 d . . . . .
H65A H 0.516358 0.233746 0.449712 0.030 Uiso 1 1 calc R U . . .
H65B H 0.514179 0.213158 0.343738 0.030 Uiso 1 1 calc R U . . .
C66 C 0.3158(3) 0.22890(9) 0.3410(2) 0.0244(6) Uani 1 1 d . . . . .
C67 C 0.2570(4) 0.18934(9) 0.3154(2) 0.0324(7) Uani 1 1 d . . . . .
H67 H 0.314689 0.166595 0.310984 0.039 Uiso 1 1 calc R U . . .
C68 C 0.1143(4) 0.18370(9) 0.2967(2) 0.0330(8) Uani 1 1 d . . . . .
H68 H 0.071592 0.157175 0.277950 0.040 Uiso 1 1 calc R U . . .
C69 C 0.0353(4) 0.21708(10) 0.3057(2) 0.0316(7) Uani 1 1 d . . . . .
H69 H -0.062074 0.213462 0.296520 0.038 Uiso 1 1 calc R U . . .
C70 C 0.0968(3) 0.25632(9) 0.3282(2) 0.0237(6) Uani 1 1 d . . . . .
C76 C 0.0084(3) 0.29245(9) 0.3356(2) 0.0285(7) Uani 1 1 d . . . . .
H76A H -0.055854 0.300201 0.265978 0.043 Uiso 1 1 calc R U . . .
H76B H 0.070486 0.315972 0.367279 0.043 Uiso 1 1 calc R U . . .
H76C H -0.047415 0.284931 0.378394 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl -0.25426(8) 0.33902(2) 0.05513(6) 0.03324(18) Uani 1 1 d . . . . .
O11 O -0.1615(3) 0.36004(8) 0.14749(19) 0.0446(6) Uani 1 1 d . . . . .
O12 O -0.2302(4) 0.29629(9) 0.0692(3) 0.0916(14) Uani 1 1 d . . . . .
O13 O -0.3967(3) 0.34710(11) 0.0391(3) 0.0760(11) Uani 1 1 d . . . . .
O14 O -0.2231(4) 0.35330(17) -0.0288(3) 0.1077(16) Uani 1 1 d . . . . .
Cl2 Cl 0.04635(8) 0.43251(2) -0.27964(5) 0.02704(16) Uani 1 1 d . . . . .
O21 O 0.1192(2) 0.46520(7) -0.20894(18) 0.0344(5) Uani 1 1 d . . . . .
O22 O -0.0386(3) 0.45097(7) -0.37683(17) 0.0407(6) Uani 1 1 d . . . . .
O23 O -0.0446(2) 0.41033(6) -0.23708(17) 0.0300(5) Uani 1 1 d . . . . .
O24 O 0.1500(3) 0.40476(8) -0.2923(2) 0.0512(7) Uani 1 1 d . . . . .
O1S O 0.7793(3) 0.36705(8) 0.3400(2) 0.0456(6) Uani 1 1 d . . . . .
H1S H 0.807627 0.367479 0.289681 0.068 Uiso 1 1 calc R U . . .
C1S C 0.8819(4) 0.38673(12) 0.4272(3) 0.0448(9) Uani 1 1 d . . . . .
H1SA H 0.858989 0.381308 0.489335 0.067 Uiso 1 1 calc R U . . .
H1SB H 0.880721 0.416728 0.415008 0.067 Uiso 1 1 calc R U . . .
H1SC H 0.976628 0.375700 0.437150 0.067 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 Co2 3.1763(6) . ?
Co1 O3 1.9557(19) . ?
Co1 O4 2.1530(19) . ?
Co1 N1 2.327(2) . ?
Co1 N2 2.148(2) . ?
Co1 N3 2.220(2) . ?
Co1 N4 2.261(2) . ?
Co2 O3 2.105(2) . ?
Co2 O4 1.9540(19) . ?
Co2 N41 2.403(2) . ?
Co2 N42 2.141(2) . ?
Co2 N43 2.225(2) . ?
Co2 N44 2.236(2) . ?
O3 H3 0.818(18) . ?
O4 H4 0.831(18) . ?
N1 C1 1.484(3) . ?
N1 C2 1.486(3) . ?
N1 C4 1.481(4) . ?
N2 C3 1.482(3) . ?
N2 C5 1.479(3) . ?
N2 C25 1.482(3) . ?
N3 C6 1.349(4) . ?
N3 C10 1.352(3) . ?
N4 C26 1.344(3) . ?
N4 C30 1.354(4) . ?
N41 C41 1.490(3) . ?
N41 C42 1.487(4) . ?
N41 C44 1.476(4) . ?
N42 C43 1.485(4) . ?
N42 C45 1.479(4) . ?
N42 C65 1.487(4) . ?
N43 C46 1.350(4) . ?
N43 C50 1.346(4) . ?
N44 C66 1.352(4) . ?
N44 C70 1.351(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.524(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.514(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(4) . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C16 1.490(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(4) . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 C36 1.496(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.509(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(4) . ?
C46 C47 1.388(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(4) . ?
C50 C56 1.494(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.501(4) . ?
C66 C67 1.396(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.378(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.369(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.393(4) . ?
C70 C76 1.490(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
Cl1 O11 1.451(2) . ?
Cl1 O12 1.399(3) . ?
Cl1 O13 1.395(3) . ?
Cl1 O14 1.382(4) . ?
Cl2 O21 1.445(2) . ?
Cl2 O22 1.437(2) . ?
Cl2 O23 1.441(2) . ?
Cl2 O24 1.431(2) . ?
O1S H1S 0.8400 . ?
O1S C1S 1.424(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 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
O3 Co1 Co2 40.24(6) . . ?
O3 Co1 O4 77.32(8) . . ?
O3 Co1 N1 99.86(8) . . ?
O3 Co1 N2 167.69(8) . . ?
O3 Co1 N3 103.10(8) . . ?
O3 Co1 N4 112.99(8) . . ?
O4 Co1 Co2 37.12(5) . . ?
O4 Co1 N1 94.60(7) . . ?
O4 Co1 N3 86.04(7) . . ?
O4 Co1 N4 169.67(8) . . ?
N1 Co1 Co2 97.82(6) . . ?
N2 Co1 Co2 127.45(6) . . ?
N2 Co1 O4 90.37(8) . . ?
N2 Co1 N1 80.83(8) . . ?
N2 Co1 N3 75.76(8) . . ?
N2 Co1 N4 79.31(8) . . ?
N3 Co1 Co2 96.71(6) . . ?
N3 Co1 N1 156.58(8) . . ?
N3 Co1 N4 91.96(8) . . ?
N4 Co1 Co2 153.15(6) . . ?
N4 Co1 N1 83.23(8) . . ?
O3 Co2 Co1 36.89(5) . . ?
O3 Co2 N41 93.13(8) . . ?
O3 Co2 N42 93.58(8) . . ?
O3 Co2 N43 90.52(8) . . ?
O3 Co2 N44 173.08(8) . . ?
O4 Co2 Co1 41.67(6) . . ?
O4 Co2 O3 78.52(8) . . ?
O4 Co2 N41 95.62(8) . . ?
O4 Co2 N42 170.53(9) . . ?
O4 Co2 N43 108.37(8) . . ?
O4 Co2 N44 106.69(8) . . ?
N41 Co2 Co1 94.21(5) . . ?
N42 Co2 Co1 130.08(7) . . ?
N42 Co2 N41 79.47(9) . . ?
N42 Co2 N43 76.61(9) . . ?
N42 Co2 N44 80.80(9) . . ?
N43 Co2 Co1 102.79(6) . . ?
N43 Co2 N41 155.98(8) . . ?
N43 Co2 N44 92.07(8) . . ?
N44 Co2 Co1 147.88(6) . . ?
N44 Co2 N41 81.94(8) . . ?
Co1 O3 Co2 102.87(9) . . ?
Co1 O3 H3 127(2) . . ?
Co2 O3 H3 127(2) . . ?
Co1 O4 H4 120(2) . . ?
Co2 O4 Co1 101.21(8) . . ?
Co2 O4 H4 123(2) . . ?
C1 N1 Co1 107.51(15) . . ?
C1 N1 C2 109.6(2) . . ?
C2 N1 Co1 104.47(15) . . ?
C4 N1 Co1 118.88(16) . . ?
C4 N1 C1 108.8(2) . . ?
C4 N1 C2 107.3(2) . . ?
C3 N2 Co1 107.42(16) . . ?
C5 N2 Co1 105.88(15) . . ?
C5 N2 C3 111.4(2) . . ?
C5 N2 C25 109.4(2) . . ?
C25 N2 Co1 110.61(16) . . ?
C25 N2 C3 112.0(2) . . ?
C6 N3 Co1 111.13(17) . . ?
C6 N3 C10 118.5(2) . . ?
C10 N3 Co1 129.8(2) . . ?
C26 N4 Co1 111.36(17) . . ?
C26 N4 C30 117.7(2) . . ?
C30 N4 Co1 130.12(18) . . ?
C41 N41 Co2 105.44(16) . . ?
C42 N41 Co2 103.61(16) . . ?
C42 N41 C41 108.2(2) . . ?
C44 N41 Co2 120.53(18) . . ?
C44 N41 C41 110.2(2) . . ?
C44 N41 C42 108.2(2) . . ?
C43 N42 Co2 106.54(17) . . ?
C43 N42 C65 111.7(2) . . ?
C45 N42 Co2 107.84(17) . . ?
C45 N42 C43 111.1(2) . . ?
C45 N42 C65 110.0(2) . . ?
C65 N42 Co2 109.46(18) . . ?
C46 N43 Co2 111.24(18) . . ?
C50 N43 Co2 128.97(18) . . ?
C50 N43 C46 119.0(2) . . ?
C66 N44 Co2 109.37(19) . . ?
C70 N44 Co2 128.87(18) . . ?
C70 N44 C66 118.4(2) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C41 111.6(2) . . ?
H1A C1 H1B 108.0 . . ?
C41 C1 H1A 109.3 . . ?
C41 C1 H1B 109.3 . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C3 112.2(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N2 C3 C2 110.2(2) . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
N2 C5 C6 109.8(2) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N3 C6 C5 116.5(2) . . ?
N3 C6 C7 123.0(3) . . ?
C7 C6 C5 120.5(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
N3 C10 C9 121.0(3) . . ?
N3 C10 C16 117.8(3) . . ?
C9 C10 C16 121.2(3) . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
N2 C25 C26 114.1(2) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N4 C26 C25 118.3(2) . . ?
N4 C26 C27 123.1(3) . . ?
C27 C26 C25 118.5(2) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.7(3) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
N4 C30 C29 121.8(3) . . ?
N4 C30 C36 117.8(2) . . ?
C29 C30 C36 120.4(3) . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N41 C41 C1 114.4(2) . . ?
N41 C41 H41A 108.7 . . ?
N41 C41 H41B 108.7 . . ?
C1 C41 H41A 108.7 . . ?
C1 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N41 C42 H42A 109.1 . . ?
N41 C42 H42B 109.1 . . ?
N41 C42 C43 112.5(2) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
N42 C43 C42 110.0(3) . . ?
N42 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.4 . . ?
N42 C45 H45B 109.4 . . ?
N42 C45 C46 111.3(2) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
N43 C46 C45 117.2(2) . . ?
N43 C46 C47 122.1(3) . . ?
C47 C46 C45 120.6(3) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.1(3) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
N43 C50 C49 121.3(3) . . ?
N43 C50 C56 117.1(2) . . ?
C49 C50 C56 121.6(3) . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N42 C65 H65A 108.8 . . ?
N42 C65 H65B 108.8 . . ?
N42 C65 C66 113.8(2) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
N44 C66 C65 116.9(2) . . ?
N44 C66 C67 122.0(3) . . ?
C67 C66 C65 121.0(3) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 C66 119.2(3) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 120.7 . . ?
C69 C68 C67 118.7(3) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.4(3) . . ?
C70 C69 H69 119.8 . . ?
N44 C70 C69 121.1(3) . . ?
N44 C70 C76 119.2(2) . . ?
C69 C70 C76 119.7(3) . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O12 Cl1 O11 108.18(17) . . ?
O13 Cl1 O11 110.81(19) . . ?
O13 Cl1 O12 108.8(2) . . ?
O14 Cl1 O11 108.3(2) . . ?
O14 Cl1 O12 111.3(3) . . ?
O14 Cl1 O13 109.4(3) . . ?
O22 Cl2 O21 108.57(14) . . ?
O22 Cl2 O23 109.40(15) . . ?
O23 Cl2 O21 109.22(13) . . ?
O24 Cl2 O21 108.73(16) . . ?
O24 Cl2 O22 111.21(16) . . ?
O24 Cl2 O23 109.67(14) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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 C1 C41 -72.3(2) . . . . ?
Co1 N1 C2 C3 -33.2(2) . . . . ?
Co1 N2 C3 C2 -48.1(2) . . . . ?
Co1 N2 C5 C6 46.7(2) . . . . ?
Co1 N2 C25 C26 26.8(2) . . . . ?
Co1 N3 C6 C5 -8.3(3) . . . . ?
Co1 N3 C6 C7 170.5(2) . . . . ?
Co1 N3 C10 C9 -168.16(19) . . . . ?
Co1 N3 C10 C16 11.4(4) . . . . ?
Co1 N4 C26 C25 13.0(3) . . . . ?
Co1 N4 C26 C27 -170.7(2) . . . . ?
Co1 N4 C30 C29 169.3(2) . . . . ?
Co1 N4 C30 C36 -11.3(4) . . . . ?
Co2 N41 C41 C1 -78.5(2) . . . . ?
Co2 N41 C42 C43 -28.6(3) . . . . ?
Co2 N42 C43 C42 -54.6(2) . . . . ?
Co2 N42 C45 C46 40.3(3) . . . . ?
Co2 N42 C65 C66 25.7(3) . . . . ?
Co2 N43 C46 C45 -9.3(3) . . . . ?
Co2 N43 C46 C47 168.3(2) . . . . ?
Co2 N43 C50 C49 -165.3(2) . . . . ?
Co2 N43 C50 C56 15.5(3) . . . . ?
Co2 N44 C66 C65 27.3(3) . . . . ?
Co2 N44 C66 C67 -156.3(2) . . . . ?
Co2 N44 C70 C69 154.2(2) . . . . ?
Co2 N44 C70 C76 -25.8(4) . . . . ?
N1 C1 C41 N41 133.6(2) . . . . ?
N1 C2 C3 N2 56.9(3) . . . . ?
N2 C5 C6 N3 -25.8(3) . . . . ?
N2 C5 C6 C7 155.4(2) . . . . ?
N2 C25 C26 N4 -27.4(3) . . . . ?
N2 C25 C26 C27 156.1(2) . . . . ?
N3 C6 C7 C8 -0.5(4) . . . . ?
N4 C26 C27 C28 -0.4(4) . . . . ?
N41 C42 C43 N42 57.8(3) . . . . ?
N42 C45 C46 N43 -20.6(3) . . . . ?
N42 C45 C46 C47 161.7(3) . . . . ?
N42 C65 C66 N44 -37.2(3) . . . . ?
N42 C65 C66 C67 146.3(3) . . . . ?
N43 C46 C47 C48 -0.7(4) . . . . ?
N44 C66 C67 C68 -3.0(4) . . . . ?
C1 N1 C2 C3 81.8(3) . . . . ?
C2 N1 C1 C41 174.7(2) . . . . ?
C3 N2 C5 C6 163.1(2) . . . . ?
C3 N2 C25 C26 -93.0(3) . . . . ?
C4 N1 C1 C41 57.6(3) . . . . ?
C4 N1 C2 C3 -160.2(2) . . . . ?
C5 N2 C3 C2 -163.7(2) . . . . ?
C5 N2 C25 C26 143.1(2) . . . . ?
C5 C6 C7 C8 178.2(2) . . . . ?
C6 N3 C10 C9 1.9(4) . . . . ?
C6 N3 C10 C16 -178.5(2) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C8 C9 C10 N3 -0.7(4) . . . . ?
C8 C9 C10 C16 179.7(3) . . . . ?
C10 N3 C6 C5 179.9(2) . . . . ?
C10 N3 C6 C7 -1.4(4) . . . . ?
C25 N2 C3 C2 73.5(3) . . . . ?
C25 N2 C5 C6 -72.5(3) . . . . ?
C25 C26 C27 C28 175.8(2) . . . . ?
C26 N4 C30 C29 0.5(4) . . . . ?
C26 N4 C30 C36 179.9(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 N4 -0.7(4) . . . . ?
C28 C29 C30 C36 179.9(3) . . . . ?
C30 N4 C26 C25 -176.2(2) . . . . ?
C30 N4 C26 C27 0.1(4) . . . . ?
C41 N41 C42 C43 83.0(3) . . . . ?
C42 N41 C41 C1 171.2(2) . . . . ?
C43 N42 C45 C46 156.7(2) . . . . ?
C43 N42 C65 C66 -92.1(3) . . . . ?
C44 N41 C41 C1 53.1(3) . . . . ?
C44 N41 C42 C43 -157.6(2) . . . . ?
C45 N42 C43 C42 -171.9(2) . . . . ?
C45 N42 C65 C66 144.0(2) . . . . ?
C45 C46 C47 C48 176.8(3) . . . . ?
C46 N43 C50 C49 3.4(4) . . . . ?
C46 N43 C50 C56 -175.8(2) . . . . ?
C46 C47 C48 C49 2.7(5) . . . . ?
C47 C48 C49 C50 -1.6(4) . . . . ?
C48 C49 C50 N43 -1.5(4) . . . . ?
C48 C49 C50 C56 177.7(3) . . . . ?
C50 N43 C46 C45 -179.9(2) . . . . ?
C50 N43 C46 C47 -2.3(4) . . . . ?
C65 N42 C43 C42 64.8(3) . . . . ?
C65 N42 C45 C46 -79.0(3) . . . . ?
C65 C66 C67 C68 173.3(3) . . . . ?
C66 N44 C70 C69 -2.9(4) . . . . ?
C66 N44 C70 C76 177.1(2) . . . . ?
C66 C67 C68 C69 -1.2(4) . . . . ?
C67 C68 C69 C70 3.2(4) . . . . ?
C68 C69 C70 N44 -1.2(4) . . . . ?
C68 C69 C70 C76 178.8(3) . . . . ?
C70 N44 C66 C65 -171.5(2) . . . . ?
C70 N44 C66 C67 5.0(4) . . . . ?

_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_g2190
_database_code_depnum_ccdc_archive 'CCDC 2341028'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H52 Co2 N14, 4(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H58 Cl4 Co2 N16 O16'
_chemical_formula_weight         1230.64
_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'
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'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.730(3)
_cell_length_b                   17.852(4)
_cell_length_c                   13.124(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.367(15)
_cell_angle_gamma                90
_cell_volume                     2541.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.172
_cell_measurement_theta_min      2.955
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48437
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.833
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4105
_reflns_number_total             5538
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.007
_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)+(0.0273P)²+4.7746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C52(H52A,H52B,
 H52C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.98932(3) 0.50367(2) 0.73073(3) 0.01047(9) Uani 1 1 d . . . . .
N1 N 1.0814(2) 0.54993(12) 0.63684(18) 0.0121(5) Uani 1 1 d . . . . .
N2 N 0.95330(19) 0.62650(12) 0.75319(17) 0.0106(5) Uani 1 1 d . . . . .
N3 N 0.80562(19) 0.50527(12) 0.67857(17) 0.0122(4) Uani 1 1 d . . . . .
N4 N 1.0884(2) 0.51738(12) 0.89162(18) 0.0127(5) Uani 1 1 d . . . . .
N5 N 1.0262(2) 0.39264(13) 0.71664(19) 0.0156(5) Uani 1 1 d . . . . .
N7 N 0.6314(2) 0.56387(13) 0.64865(18) 0.0144(5) Uani 1 1 d . . . . .
N27 N 1.1585(2) 0.58812(13) 1.03871(18) 0.0138(5) Uani 1 1 d . . . . .
C1 C 1.0668(2) 0.50855(15) 0.5349(2) 0.0140(6) Uani 1 1 d . . . . .
H1A H 1.113391 0.460953 0.554926 0.017 Uiso 1 1 calc R U . . .
H1B H 1.102591 0.538609 0.491034 0.017 Uiso 1 1 calc R U . . .
C2 C 1.0404(3) 0.62925(14) 0.6115(2) 0.0137(6) Uani 1 1 d . . . . .
H2A H 0.957773 0.630357 0.551500 0.016 Uiso 1 1 calc R U . . .
H2B H 1.098248 0.656105 0.585693 0.016 Uiso 1 1 calc R U . . .
C3 C 1.0353(2) 0.66867(15) 0.7115(2) 0.0136(6) Uani 1 1 d . . . . .
H3A H 1.119059 0.671867 0.769508 0.016 Uiso 1 1 calc R U . . .
H3B H 1.003530 0.720231 0.691497 0.016 Uiso 1 1 calc R U . . .
C4 C 1.2154(2) 0.54789(16) 0.7071(2) 0.0160(6) Uani 1 1 d . . . . .
H4A H 1.230152 0.574863 0.776007 0.024 Uiso 1 1 calc R U . . .
H4B H 1.262112 0.571726 0.667913 0.024 Uiso 1 1 calc R U . . .
H4C H 1.242113 0.495731 0.723639 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8221(2) 0.64328(14) 0.6899(2) 0.0132(6) Uani 1 1 d . . . . .
H5A H 0.811373 0.664885 0.617344 0.016 Uiso 1 1 calc R U . . .
H5B H 0.791658 0.679929 0.730230 0.016 Uiso 1 1 calc R U . . .
C6 C 0.7525(2) 0.57189(15) 0.6750(2) 0.0111(5) Uani 1 1 d . . . . .
C8 C 0.6043(3) 0.48862(15) 0.6328(2) 0.0168(6) Uani 1 1 d . . . . .
H8 H 0.525317 0.466229 0.612891 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7114(2) 0.45296(16) 0.6508(2) 0.0156(6) Uani 1 1 d . . . . .
H9 H 0.720787 0.400431 0.645456 0.019 Uiso 1 1 calc R U . . .
C17 C 0.5427(3) 0.62483(17) 0.6296(3) 0.0226(7) Uani 1 1 d . . . . .
H17A H 0.524666 0.646293 0.556348 0.034 Uiso 1 1 calc R U . . .
H17B H 0.577397 0.663666 0.685685 0.034 Uiso 1 1 calc R U . . .
H17C H 0.466487 0.605469 0.633887 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9846(2) 0.63948(15) 0.8715(2) 0.0132(6) Uani 1 1 d . . . . .
H25A H 0.910030 0.634144 0.889089 0.016 Uiso 1 1 calc R U . . .
H25B H 1.017462 0.690784 0.891690 0.016 Uiso 1 1 calc R U . . .
C26 C 1.0787(2) 0.58349(15) 0.9341(2) 0.0124(5) Uani 1 1 d . . . . .
C28 C 1.2224(3) 0.52122(16) 1.0643(2) 0.0172(6) Uani 1 1 d . . . . .
H28 H 1.285130 0.508122 1.132926 0.021 Uiso 1 1 calc R U . . .
C29 C 1.1787(2) 0.47812(15) 0.9733(2) 0.0156(6) Uani 1 1 d . . . . .
H29 H 1.205742 0.428869 0.966566 0.019 Uiso 1 1 calc R U . . .
C37 C 1.1745(3) 0.65239(16) 1.1121(2) 0.0201(6) Uani 1 1 d . . . . .
H37A H 1.115450 0.648971 1.148360 0.030 Uiso 1 1 calc R U . . .
H37B H 1.160192 0.698812 1.069213 0.030 Uiso 1 1 calc R U . . .
H37C H 1.258616 0.652413 1.168012 0.030 Uiso 1 1 calc R U . . .
C51 C 1.0527(2) 0.33155(16) 0.7128(2) 0.0152(6) Uani 1 1 d . . . . .
C52 C 1.0850(3) 0.25390(15) 0.7051(2) 0.0197(6) Uani 1 1 d . . . . .
H52A H 1.135623 0.235199 0.778687 0.030 Uiso 1 1 calc R U . . .
H52B H 1.131499 0.250194 0.657114 0.030 Uiso 1 1 calc R U . . .
H52C H 1.009634 0.223853 0.674305 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.65030(6) 0.65791(4) 0.36877(5) 0.01575(15) Uani 1 1 d . . . . .
O11 O 0.6857(2) 0.64829(12) 0.27689(17) 0.0282(5) Uani 1 1 d . . . . .
O12 O 0.71672(19) 0.72141(11) 0.43299(17) 0.0236(5) Uani 1 1 d . . . . .
O13 O 0.68088(18) 0.59149(11) 0.43597(16) 0.0218(5) Uani 1 1 d . . . . .
O14 O 0.52071(18) 0.67146(12) 0.33197(19) 0.0302(5) Uani 1 1 d . . . . .
Cl2 Cl 0.73227(6) 0.24935(4) 0.52002(6) 0.02152(16) Uani 1 1 d . . . . .
O21 O 0.8158(2) 0.20513(16) 0.4902(3) 0.0566(8) Uani 1 1 d . . . . .
O22 O 0.7628(2) 0.25044(16) 0.6348(2) 0.0497(8) Uani 1 1 d . . . . .
O23 O 0.7393(2) 0.32500(12) 0.48452(19) 0.0337(6) Uani 1 1 d . . . . .
O24 O 0.61022(19) 0.22128(12) 0.46383(17) 0.0272(5) Uani 1 1 d . . . . .
N1S N 0.4954(3) 0.55989(18) -0.1318(3) 0.0414(8) Uani 1 1 d . . . . .
C1S C 0.4843(3) 0.58741(19) -0.0584(3) 0.0303(8) Uani 1 1 d . . . . .
C2S C 0.4679(3) 0.6226(2) 0.0347(3) 0.0409(9) Uani 1 1 d . . . . .
H2SA H 0.461721 0.583939 0.085347 0.061 Uiso 1 1 calc R U . . .
H2SB H 0.392329 0.652691 0.008518 0.061 Uiso 1 1 calc R U . . .
H2SC H 0.538683 0.655061 0.073277 0.061 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 2.093(2) . ?
Co1 N2 2.273(2) . ?
Co1 N3 1.998(2) . ?
Co1 N4 2.001(2) . ?
Co1 N5 2.052(2) . ?
N1 C1 1.480(3) . ?
N1 C2 1.492(3) . ?
N1 C4 1.490(3) . ?
N2 C3 1.481(3) . ?
N2 C5 1.474(3) . ?
N2 C25 1.472(3) . ?
N3 C6 1.335(3) . ?
N3 C9 1.386(3) . ?
N4 C26 1.329(3) . ?
N4 C29 1.378(3) . ?
N5 C51 1.140(3) . ?
N7 C6 1.336(3) . ?
N7 C8 1.378(3) . ?
N7 C17 1.460(3) . ?
N27 C26 1.338(3) . ?
N27 C28 1.382(4) . ?
N27 C37 1.464(3) . ?
C1 C1 1.516(5) 3_766 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.486(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.346(4) . ?
C9 H9 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.484(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.347(4) . ?
C29 H29 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C51 C52 1.451(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 O11 1.428(2) . ?
Cl1 O12 1.450(2) . ?
Cl1 O13 1.439(2) . ?
Cl1 O14 1.430(2) . ?
Cl2 O21 1.424(3) . ?
Cl2 O22 1.409(3) . ?
Cl2 O23 1.441(2) . ?
Cl2 O24 1.429(2) . ?
N1S C1S 1.132(5) . ?
C1S C2S 1.451(5) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
N1 Co1 N2 81.89(8) . . ?
N3 Co1 N1 121.59(9) . . ?
N3 Co1 N2 78.53(8) . . ?
N3 Co1 N4 118.54(9) . . ?
N3 Co1 N5 102.71(9) . . ?
N4 Co1 N1 110.51(9) . . ?
N4 Co1 N2 78.88(8) . . ?
N4 Co1 N5 98.94(9) . . ?
N5 Co1 N1 98.87(9) . . ?
N5 Co1 N2 177.82(9) . . ?
C1 N1 Co1 115.28(16) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C4 106.2(2) . . ?
C2 N1 Co1 108.10(16) . . ?
C4 N1 Co1 106.58(16) . . ?
C4 N1 C2 109.6(2) . . ?
C3 N2 Co1 105.28(15) . . ?
C5 N2 Co1 109.18(15) . . ?
C5 N2 C3 111.9(2) . . ?
C25 N2 Co1 107.74(15) . . ?
C25 N2 C3 112.0(2) . . ?
C25 N2 C5 110.5(2) . . ?
C6 N3 Co1 116.93(17) . . ?
C6 N3 C9 106.0(2) . . ?
C9 N3 Co1 136.81(18) . . ?
C26 N4 Co1 116.32(18) . . ?
C26 N4 C29 106.8(2) . . ?
C29 N4 Co1 136.47(19) . . ?
C51 N5 Co1 176.5(2) . . ?
C6 N7 C8 107.8(2) . . ?
C6 N7 C17 125.6(2) . . ?
C8 N7 C17 126.3(2) . . ?
C26 N27 C28 107.4(2) . . ?
C26 N27 C37 126.0(2) . . ?
C28 N27 C37 126.5(2) . . ?
N1 C1 C1 112.6(3) . 3_766 ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C1 C1 H1A 109.1 3_766 . ?
C1 C1 H1B 109.1 3_766 . ?
H1A C1 H1B 107.8 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.4(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N2 C3 C2 109.3(2) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 C6 107.7(2) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N3 C6 N7 110.5(2) . . ?
N3 C6 C5 122.2(2) . . ?
N7 C6 C5 127.1(2) . . ?
N7 C8 H8 126.6 . . ?
C9 C8 N7 106.8(2) . . ?
C9 C8 H8 126.6 . . ?
N3 C9 H9 125.5 . . ?
C8 C9 N3 109.0(2) . . ?
C8 C9 H9 125.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C25 H25A 110.1 . . ?
N2 C25 H25B 110.1 . . ?
N2 C25 C26 108.2(2) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
N4 C26 N27 110.3(2) . . ?
N4 C26 C25 122.0(2) . . ?
N27 C26 C25 127.5(2) . . ?
N27 C28 H28 126.6 . . ?
C29 C28 N27 106.8(2) . . ?
C29 C28 H28 126.6 . . ?
N4 C29 H29 125.7 . . ?
C28 C29 N4 108.6(2) . . ?
C28 C29 H29 125.7 . . ?
N27 C37 H37A 109.5 . . ?
N27 C37 H37B 109.5 . . ?
N27 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C51 C52 178.6(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O11 Cl1 O12 108.67(13) . . ?
O11 Cl1 O13 109.49(13) . . ?
O11 Cl1 O14 110.42(14) . . ?
O13 Cl1 O12 109.54(12) . . ?
O14 Cl1 O12 109.34(13) . . ?
O14 Cl1 O13 109.35(13) . . ?
O21 Cl2 O23 107.51(17) . . ?
O21 Cl2 O24 108.81(16) . . ?
O22 Cl2 O21 112.31(19) . . ?
O22 Cl2 O23 108.06(16) . . ?
O22 Cl2 O24 110.72(14) . . ?
O24 Cl2 O23 109.33(13) . . ?
N1S C1S C2S 179.1(4) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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 C1 C1 50.2(3) . . . 3_766 ?
Co1 N1 C2 C3 43.5(2) . . . . ?
Co1 N2 C3 C2 37.7(2) . . . . ?
Co1 N2 C5 C6 23.7(2) . . . . ?
Co1 N2 C25 C26 26.6(2) . . . . ?
Co1 N3 C6 N7 -174.27(17) . . . . ?
Co1 N3 C6 C5 10.3(3) . . . . ?
Co1 N3 C9 C8 173.1(2) . . . . ?
Co1 N4 C26 N27 -173.63(16) . . . . ?
Co1 N4 C26 C25 9.9(3) . . . . ?
Co1 N4 C29 C28 171.8(2) . . . . ?
N1 C2 C3 N2 -56.4(3) . . . . ?
N2 C5 C6 N3 -24.1(3) . . . . ?
N2 C5 C6 N7 161.3(2) . . . . ?
N2 C25 C26 N4 -26.3(3) . . . . ?
N2 C25 C26 N27 157.9(2) . . . . ?
N7 C8 C9 N3 0.3(3) . . . . ?
N27 C28 C29 N4 -0.1(3) . . . . ?
C1 N1 C2 C3 170.8(2) . . . . ?
C2 N1 C1 C1 -73.0(3) . . . 3_766 ?
C3 N2 C5 C6 139.9(2) . . . . ?
C3 N2 C25 C26 -88.7(3) . . . . ?
C4 N1 C1 C1 168.0(3) . . . 3_766 ?
C4 N1 C2 C3 -72.3(3) . . . . ?
C5 N2 C3 C2 -80.8(3) . . . . ?
C5 N2 C25 C26 145.8(2) . . . . ?
C6 N3 C9 C8 -0.9(3) . . . . ?
C6 N7 C8 C9 0.3(3) . . . . ?
C8 N7 C6 N3 -0.9(3) . . . . ?
C8 N7 C6 C5 174.2(3) . . . . ?
C9 N3 C6 N7 1.1(3) . . . . ?
C9 N3 C6 C5 -174.3(2) . . . . ?
C17 N7 C6 N3 -175.4(2) . . . . ?
C17 N7 C6 C5 -0.3(4) . . . . ?
C17 N7 C8 C9 174.8(3) . . . . ?
C25 N2 C3 C2 154.5(2) . . . . ?
C25 N2 C5 C6 -94.6(2) . . . . ?
C26 N4 C29 C28 0.0(3) . . . . ?
C26 N27 C28 C29 0.2(3) . . . . ?
C28 N27 C26 N4 -0.2(3) . . . . ?
C28 N27 C26 C25 176.0(3) . . . . ?
C29 N4 C26 N27 0.1(3) . . . . ?
C29 N4 C26 C25 -176.3(2) . . . . ?
C37 N27 C26 N4 180.0(2) . . . . ?
C37 N27 C26 C25 -3.8(4) . . . . ?
C37 N27 C28 C29 -180.0(3) . . . . ?

_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_g2767
_database_code_depnum_ccdc_archive 'CCDC 2341029'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H46 Cl2 Co2 N12, 2(Cl O4)'
_chemical_formula_sum            'C28 H46 Cl4 Co2 N12 O8'
_chemical_formula_weight         938.43
_chemical_absolute_configuration ad
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.505(2)
_cell_length_b                   12.7850(19)
_cell_length_c                   24.509(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3918.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.630
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0560 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.9077.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0180
0.00 1.00 1.00 0.0090
0.00 0.00 1.00 0.0700
0.00 -1.00 0.00 0.0330
0.00 1.00 -2.00 0.0780
-2.00 0.00 1.00 0.0940
2.00 1.00 0.00 0.0230
-1.00 1.00 -2.00 0.0880
1.00 0.00 0.00 0.0200

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72831
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.104
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10423
_reflns_number_total             11494
_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       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 4379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         11494
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.087
_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)+(0.0431P)²+2.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-O22B \\sim Cl4-O22 \\sim Cl4-O24B \\sim Cl4-O23 \\sim Cl4-O23B \\sim
Cl4-O24 \\sim Cl4-O21
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim O21 \\sim O22 \\sim O22B \\sim O23 \\sim O23B \\sim O24 \\sim O24B:
within 1.6A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.6A
4. Others
 Sof(O22B)=Sof(O23B)=Sof(O24B)=1-FVAR(1)
 Sof(O22)=Sof(O23)=Sof(O24)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C28(H28), C29(H29), C48(H48), C49(H49), C68(H68), C69(H69)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C44(H44A,H44B,
 H44C), C57(H57A,H57B,H57C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.37839(3) 0.63358(3) 0.74244(2) 0.01623(8) Uani 1 1 d . . . . .
Co2 Co 0.35147(3) 0.87484(3) 0.53994(2) 0.01778(8) Uani 1 1 d . . . . .
Cl1 Cl 0.46561(6) 0.75045(6) 0.79831(3) 0.02372(15) Uani 1 1 d . . . . .
Cl2 Cl 0.33673(8) 0.69888(6) 0.52424(3) 0.02916(18) Uani 1 1 d . . . . .
N1 N 0.2704(2) 0.7324(2) 0.70052(11) 0.0203(5) Uani 1 1 d . . . . .
N2 N 0.2998(2) 0.5120(2) 0.68477(11) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.5022(2) 0.5691(2) 0.70194(11) 0.0187(5) Uani 1 1 d . . . . .
N4 N 0.2918(2) 0.5430(2) 0.79375(11) 0.0211(5) Uani 1 1 d . . . . .
N7 N 0.5758(2) 0.4815(2) 0.63484(11) 0.0224(5) Uani 1 1 d . . . . .
N27 N 0.1938(2) 0.4040(2) 0.81183(13) 0.0273(6) Uani 1 1 d . . . . .
N41 N 0.4556(2) 0.8814(2) 0.60744(10) 0.0190(5) Uani 1 1 d . . . . .
N42 N 0.3679(2) 1.05636(19) 0.54956(10) 0.0178(5) Uani 1 1 d . . . . .
N43 N 0.1986(2) 0.92333(19) 0.54457(11) 0.0188(5) Uani 1 1 d . . . . .
N44 N 0.4123(2) 0.9188(2) 0.46804(11) 0.0204(5) Uani 1 1 d . . . . .
N47 N 0.0749(2) 1.0452(2) 0.55107(11) 0.0211(5) Uani 1 1 d . . . . .
N67 N 0.4295(2) 1.0316(2) 0.40073(10) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.3209(3) 0.8300(2) 0.67904(13) 0.0214(6) Uani 1 1 d . . . . .
H1A H 0.332787 0.879519 0.709493 0.026 Uiso 1 1 calc R U . . .
H1B H 0.271965 0.863616 0.652571 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2178(3) 0.6766(3) 0.65471(14) 0.0249(6) Uani 1 1 d . . . . .
H2A H 0.263287 0.682077 0.621778 0.030 Uiso 1 1 calc R U . . .
H2B H 0.148537 0.710741 0.646555 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1984(3) 0.5615(3) 0.66762(15) 0.0246(6) Uani 1 1 d . . . . .
H3A H 0.144845 0.555235 0.697168 0.030 Uiso 1 1 calc R U . . .
H3B H 0.170131 0.525506 0.634911 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1898(3) 0.7631(3) 0.74210(15) 0.0276(7) Uani 1 1 d . . . . .
H4A H 0.226197 0.792018 0.774121 0.041 Uiso 1 1 calc R U . . .
H4B H 0.148198 0.701481 0.752925 0.041 Uiso 1 1 calc R U . . .
H4C H 0.141702 0.815933 0.726694 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3725(3) 0.4885(3) 0.63873(13) 0.0229(6) Uani 1 1 d . . . . .
H5A H 0.354830 0.532842 0.606878 0.027 Uiso 1 1 calc R U . . .
H5B H 0.365702 0.414168 0.627859 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4838(2) 0.5108(2) 0.65815(12) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.6581(3) 0.5219(3) 0.66571(15) 0.0276(7) Uani 1 1 d . . . . .
H8 H 0.732542 0.513281 0.659297 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6122(2) 0.5762(3) 0.70704(14) 0.0225(6) Uani 1 1 d . . . . .
H9 H 0.649300 0.613062 0.734864 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5885(3) 0.4126(3) 0.58766(15) 0.0313(8) Uani 1 1 d . . . . .
H17A H 0.519014 0.402691 0.569866 0.047 Uiso 1 1 calc R U . . .
H17B H 0.616158 0.344703 0.599730 0.047 Uiso 1 1 calc R U . . .
H17C H 0.638727 0.444129 0.561770 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2795(3) 0.4172(3) 0.71775(14) 0.0244(6) Uani 1 1 d . . . . .
H25A H 0.343716 0.371914 0.718280 0.029 Uiso 1 1 calc R U . . .
H25B H 0.219158 0.376874 0.702234 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2532(2) 0.4531(2) 0.77386(13) 0.0220(6) Uani 1 1 d . . . . .
C28 C 0.1945(3) 0.4650(3) 0.85768(15) 0.0301(7) Uani 1 1 d . . . . .
H28 H 0.158927 0.450327 0.891075 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2553(3) 0.5506(3) 0.84667(14) 0.0259(7) Uani 1 1 d . . . . .
H29 H 0.270111 0.606188 0.871258 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1352(4) 0.3058(3) 0.80502(18) 0.0392(9) Uani 1 1 d . . . . .
H37A H 0.172366 0.249803 0.824710 0.059 Uiso 1 1 calc R U . . .
H37B H 0.131412 0.288086 0.766161 0.059 Uiso 1 1 calc R U . . .
H37C H 0.062729 0.313629 0.819620 0.059 Uiso 1 1 calc R U . . .
C41 C 0.4278(3) 0.8064(2) 0.65111(13) 0.0203(6) Uani 1 1 d . . . . .
H41A H 0.485137 0.807020 0.678940 0.024 Uiso 1 1 calc R U . . .
H41B H 0.424767 0.735157 0.635339 0.024 Uiso 1 1 calc R U . . .
C42 C 0.4636(3) 0.9896(2) 0.62969(13) 0.0214(6) Uani 1 1 d . . . . .
H42A H 0.530370 0.996324 0.651111 0.026 Uiso 1 1 calc R U . . .
H42B H 0.402636 1.002818 0.654527 0.026 Uiso 1 1 calc R U . . .
C43 C 0.4632(3) 1.0705(2) 0.58444(13) 0.0215(6) Uani 1 1 d . . . . .
H43A H 0.462771 1.141619 0.600443 0.026 Uiso 1 1 calc R U . . .
H43B H 0.528791 1.063111 0.562117 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5622(3) 0.8482(3) 0.58501(14) 0.0256(7) Uani 1 1 d . . . . .
H44A H 0.583795 0.896437 0.555946 0.038 Uiso 1 1 calc R U . . .
H44B H 0.556542 0.777230 0.570206 0.038 Uiso 1 1 calc R U . . .
H44C H 0.615622 0.849383 0.614232 0.038 Uiso 1 1 calc R U . . .
C45 C 0.2676(2) 1.0934(2) 0.57541(12) 0.0196(6) Uani 1 1 d . . . . .
H45A H 0.252542 1.166464 0.564396 0.024 Uiso 1 1 calc R U . . .
H45B H 0.274114 1.090959 0.615645 0.024 Uiso 1 1 calc R U . . .
C46 C 0.1795(2) 1.0229(2) 0.55677(12) 0.0184(5) Uani 1 1 d . . . . .
C48 C 0.0239(3) 0.9549(3) 0.53430(13) 0.0251(6) Uani 1 1 d . . . . .
H48 H -0.050232 0.946665 0.526894 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1006(2) 0.8806(3) 0.53055(12) 0.0235(6) Uani 1 1 d . . . . .
H49 H 0.088971 0.809998 0.519941 0.028 Uiso 1 1 calc R U . . .
C57 C 0.0214(3) 1.1440(3) 0.56448(16) 0.0296(7) Uani 1 1 d . . . . .
H57A H 0.001829 1.144238 0.603195 0.044 Uiso 1 1 calc R U . . .
H57B H -0.043201 1.151336 0.542187 0.044 Uiso 1 1 calc R U . . .
H57C H 0.069904 1.202538 0.557019 0.044 Uiso 1 1 calc R U . . .
C65 C 0.3833(3) 1.1033(2) 0.49438(12) 0.0213(6) Uani 1 1 d . . . . .
H65A H 0.317022 1.139260 0.482745 0.026 Uiso 1 1 calc R U . . .
H65B H 0.441734 1.155522 0.495603 0.026 Uiso 1 1 calc R U . . .
C66 C 0.4105(2) 1.0190(2) 0.45477(12) 0.0185(5) Uani 1 1 d . . . . .
C68 C 0.4447(3) 0.9326(3) 0.37897(13) 0.0223(6) Uani 1 1 d . . . . .
H68 H 0.459808 0.916094 0.341975 0.027 Uiso 1 1 calc R U . . .
C69 C 0.4338(3) 0.8642(3) 0.42065(12) 0.0224(6) Uani 1 1 d . . . . .
H69 H 0.439964 0.790364 0.417803 0.027 Uiso 1 1 calc R U . . .
C77 C 0.4377(3) 1.1300(3) 0.37103(13) 0.0257(6) Uani 1 1 d . . . . .
H77A H 0.510148 1.158116 0.374946 0.039 Uiso 1 1 calc R U . . .
H77B H 0.385976 1.180108 0.385816 0.039 Uiso 1 1 calc R U . . .
H77C H 0.422401 1.117794 0.332323 0.039 Uiso 1 1 calc R U . . .
Cl3 Cl 0.22569(6) 0.37161(6) 0.50934(3) 0.02258(14) Uani 1 1 d . . . . .
O11 O 0.1859(2) 0.2871(2) 0.47620(12) 0.0377(6) Uani 1 1 d . . . . .
O12 O 0.2419(3) 0.4618(2) 0.47529(14) 0.0497(8) Uani 1 1 d . . . A 1
O13 O 0.1520(3) 0.3917(3) 0.55129(15) 0.0554(9) Uani 1 1 d . . . B 1
O14 O 0.3269(2) 0.3417(2) 0.53227(12) 0.0377(6) Uani 1 1 d . . . C 1
Cl4 Cl 0.08250(7) 1.05582(8) 0.71238(4) 0.03237(19) Uani 1 1 d D U . . .
O21 O 0.0797(3) 0.9843(2) 0.66754(11) 0.0424(7) Uani 1 1 d D U . . .
O22 O 0.0029(5) 1.0107(6) 0.7498(2) 0.0654(18) Uani 0.641(6) 1 d D U P D 1
O22B O -0.0099(8) 1.1031(11) 0.7307(5) 0.075(3) Uani 0.359(6) 1 d D U P D 2
O23 O 0.0358(6) 1.1545(4) 0.6976(2) 0.0593(16) Uani 0.641(6) 1 d D U P D 1
O23B O 0.1608(9) 1.1359(8) 0.6943(4) 0.066(3) Uani 0.359(6) 1 d D U P D 2
O24 O 0.1798(5) 1.0583(7) 0.7381(4) 0.080(2) Uani 0.641(6) 1 d D U P D 1
O24B O 0.1395(11) 1.0149(10) 0.7594(4) 0.066(3) Uani 0.359(6) 1 d D U P D 2


_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 Cl1 2.3015(9) . ?
Co1 N1 2.116(3) . ?
Co1 N2 2.320(3) . ?
Co1 N3 2.016(3) . ?
Co1 N4 2.024(3) . ?
Co2 Cl2 2.2898(9) . ?
Co2 N41 2.107(3) . ?
Co2 N42 2.342(2) . ?
Co2 N43 2.013(3) . ?
Co2 N44 2.000(3) . ?
N1 C1 1.494(4) . ?
N1 C2 1.484(4) . ?
N1 C4 1.486(4) . ?
N2 C3 1.478(4) . ?
N2 C5 1.480(4) . ?
N2 C25 1.479(4) . ?
N3 C6 1.327(4) . ?
N3 C9 1.384(4) . ?
N4 C26 1.338(4) . ?
N4 C29 1.378(4) . ?
N7 C6 1.338(4) . ?
N7 C8 1.378(5) . ?
N7 C17 1.463(4) . ?
N27 C26 1.347(4) . ?
N27 C28 1.368(5) . ?
N27 C37 1.463(5) . ?
N41 C41 1.479(4) . ?
N41 C42 1.491(4) . ?
N41 C44 1.503(4) . ?
N42 C43 1.479(4) . ?
N42 C45 1.483(4) . ?
N42 C65 1.492(4) . ?
N43 C46 1.329(4) . ?
N43 C49 1.386(4) . ?
N44 C66 1.322(4) . ?
N44 C69 1.381(4) . ?
N47 C46 1.346(4) . ?
N47 C48 1.382(4) . ?
N47 C57 1.467(4) . ?
N67 C66 1.355(4) . ?
N67 C68 1.387(4) . ?
N67 C77 1.456(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.531(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.499(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(5) . ?
C9 H9 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.487(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.360(5) . ?
C29 H29 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.495(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.353(5) . ?
C49 H49 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.489(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.352(5) . ?
C69 H69 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
Cl3 O11 1.440(3) . ?
Cl3 O12 1.438(3) . ?
Cl3 O13 1.405(3) . ?
Cl3 O14 1.437(3) . ?
Cl4 O21 1.430(3) . ?
Cl4 O22 1.472(5) . ?
Cl4 O22B 1.379(8) . ?
Cl4 O23 1.436(5) . ?
Cl4 O23B 1.485(8) . ?
Cl4 O24 1.371(5) . ?
Cl4 O24B 1.453(8) . ?

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
Cl1 Co1 N2 176.78(7) . . ?
N1 Co1 Cl1 101.76(8) . . ?
N1 Co1 N2 80.43(10) . . ?
N3 Co1 Cl1 101.22(8) . . ?
N3 Co1 N1 119.72(10) . . ?
N3 Co1 N2 75.60(10) . . ?
N3 Co1 N4 118.86(11) . . ?
N4 Co1 Cl1 104.79(8) . . ?
N4 Co1 N1 107.58(11) . . ?
N4 Co1 N2 76.61(11) . . ?
Cl2 Co2 N42 176.09(7) . . ?
N41 Co2 Cl2 102.76(8) . . ?
N41 Co2 N42 80.06(9) . . ?
N43 Co2 Cl2 103.63(8) . . ?
N43 Co2 N41 122.02(10) . . ?
N43 Co2 N42 76.83(9) . . ?
N44 Co2 Cl2 99.13(8) . . ?
N44 Co2 N41 116.48(11) . . ?
N44 Co2 N42 77.11(10) . . ?
N44 Co2 N43 108.91(11) . . ?
C1 N1 Co1 113.55(19) . . ?
C2 N1 Co1 111.29(19) . . ?
C2 N1 C1 108.8(2) . . ?
C2 N1 C4 110.2(3) . . ?
C4 N1 Co1 104.92(19) . . ?
C4 N1 C1 108.0(3) . . ?
C3 N2 Co1 104.5(2) . . ?
C3 N2 C5 113.4(3) . . ?
C3 N2 C25 111.1(3) . . ?
C5 N2 Co1 109.92(19) . . ?
C25 N2 Co1 106.79(19) . . ?
C25 N2 C5 110.8(3) . . ?
C6 N3 Co1 119.7(2) . . ?
C6 N3 C9 106.4(3) . . ?
C9 N3 Co1 133.8(2) . . ?
C26 N4 Co1 117.3(2) . . ?
C26 N4 C29 106.5(3) . . ?
C29 N4 Co1 136.2(2) . . ?
C6 N7 C8 107.7(3) . . ?
C6 N7 C17 126.8(3) . . ?
C8 N7 C17 125.3(3) . . ?
C26 N27 C28 107.3(3) . . ?
C26 N27 C37 126.7(3) . . ?
C28 N27 C37 125.9(3) . . ?
C41 N41 Co2 113.41(19) . . ?
C41 N41 C42 110.7(2) . . ?
C41 N41 C44 106.9(2) . . ?
C42 N41 Co2 111.46(19) . . ?
C42 N41 C44 109.6(2) . . ?
C44 N41 Co2 104.44(19) . . ?
C43 N42 Co2 104.49(17) . . ?
C43 N42 C45 113.3(2) . . ?
C43 N42 C65 111.7(2) . . ?
C45 N42 Co2 106.60(17) . . ?
C45 N42 C65 111.6(2) . . ?
C65 N42 Co2 108.58(17) . . ?
C46 N43 Co2 118.6(2) . . ?
C46 N43 C49 105.9(3) . . ?
C49 N43 Co2 134.8(2) . . ?
C66 N44 Co2 118.9(2) . . ?
C66 N44 C69 106.6(3) . . ?
C69 N44 Co2 132.3(2) . . ?
C46 N47 C48 107.6(3) . . ?
C46 N47 C57 127.1(3) . . ?
C48 N47 C57 125.1(3) . . ?
C66 N67 C68 106.9(3) . . ?
C66 N67 C77 127.1(3) . . ?
C68 N67 C77 125.9(3) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C41 111.2(2) . . ?
H1A C1 H1B 108.0 . . ?
C41 C1 H1A 109.4 . . ?
C41 C1 H1B 109.4 . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C3 112.2(3) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N2 C3 C2 109.7(3) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.4 . . ?
N2 C5 H5B 110.4 . . ?
N2 C5 C6 106.8(2) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
N3 C6 N7 110.7(3) . . ?
N3 C6 C5 121.7(3) . . ?
N7 C6 C5 127.6(3) . . ?
N7 C8 H8 126.7 . . ?
C9 C8 N7 106.6(3) . . ?
C9 C8 H8 126.7 . . ?
N3 C9 H9 125.7 . . ?
C8 C9 N3 108.7(3) . . ?
C8 C9 H9 125.7 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C25 H25A 110.3 . . ?
N2 C25 H25B 110.3 . . ?
N2 C25 C26 106.9(3) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
N4 C26 N27 110.4(3) . . ?
N4 C26 C25 121.5(3) . . ?
N27 C26 C25 128.1(3) . . ?
N27 C28 H28 126.3 . . ?
C29 C28 N27 107.4(3) . . ?
C29 C28 H28 126.3 . . ?
N4 C29 H29 125.8 . . ?
C28 C29 N4 108.4(3) . . ?
C28 C29 H29 125.8 . . ?
N27 C37 H37A 109.5 . . ?
N27 C37 H37B 109.5 . . ?
N27 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N41 C41 C1 113.6(2) . . ?
N41 C41 H41A 108.8 . . ?
N41 C41 H41B 108.8 . . ?
C1 C41 H41A 108.8 . . ?
C1 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N41 C42 H42A 109.3 . . ?
N41 C42 H42B 109.3 . . ?
N41 C42 C43 111.4(2) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
N42 C43 C42 110.0(2) . . ?
N42 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 110.2 . . ?
N42 C45 H45B 110.2 . . ?
N42 C45 C46 107.4(2) . . ?
H45A C45 H45B 108.5 . . ?
C46 C45 H45A 110.2 . . ?
C46 C45 H45B 110.2 . . ?
N43 C46 N47 110.8(3) . . ?
N43 C46 C45 121.0(3) . . ?
N47 C46 C45 128.3(3) . . ?
N47 C48 H48 126.9 . . ?
C49 C48 N47 106.2(3) . . ?
C49 C48 H48 126.9 . . ?
N43 C49 H49 125.3 . . ?
C48 C49 N43 109.5(3) . . ?
C48 C49 H49 125.3 . . ?
N47 C57 H57A 109.5 . . ?
N47 C57 H57B 109.5 . . ?
N47 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N42 C65 H65A 109.8 . . ?
N42 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 N42 109.2(2) . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
N44 C66 N67 110.7(3) . . ?
N44 C66 C65 123.0(3) . . ?
N67 C66 C65 126.2(3) . . ?
N67 C68 H68 126.7 . . ?
C69 C68 N67 106.6(3) . . ?
C69 C68 H68 126.7 . . ?
N44 C69 H69 125.4 . . ?
C68 C69 N44 109.2(3) . . ?
C68 C69 H69 125.4 . . ?
N67 C77 H77A 109.5 . . ?
N67 C77 H77B 109.5 . . ?
N67 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O12 Cl3 O11 108.85(18) . . ?
O13 Cl3 O11 108.9(2) . . ?
O13 Cl3 O12 111.7(2) . . ?
O13 Cl3 O14 109.9(2) . . ?
O14 Cl3 O11 108.97(16) . . ?
O14 Cl3 O12 108.4(2) . . ?
O21 Cl4 O22 102.3(3) . . ?
O21 Cl4 O23 111.0(3) . . ?
O21 Cl4 O23B 103.2(4) . . ?
O21 Cl4 O24B 113.0(5) . . ?
O22B Cl4 O21 120.6(5) . . ?
O22B Cl4 O23B 110.3(8) . . ?
O22B Cl4 O24B 108.2(8) . . ?
O23 Cl4 O22 103.1(4) . . ?
O24 Cl4 O21 112.9(4) . . ?
O24 Cl4 O22 108.8(5) . . ?
O24 Cl4 O23 117.1(5) . . ?
O24B Cl4 O23B 99.3(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 N1 C1 C41 45.2(3) . . . . ?
Co1 N1 C2 C3 34.3(3) . . . . ?
Co1 N2 C3 C2 42.6(3) . . . . ?
Co1 N2 C5 C6 25.3(3) . . . . ?
Co1 N2 C25 C26 33.8(3) . . . . ?
Co1 N3 C6 N7 175.5(2) . . . . ?
Co1 N3 C6 C5 -2.0(4) . . . . ?
Co1 N3 C9 C8 -175.2(2) . . . . ?
Co1 N4 C26 N27 -177.3(2) . . . . ?
Co1 N4 C26 C25 4.5(4) . . . . ?
Co1 N4 C29 C28 176.4(2) . . . . ?
Co2 N41 C41 C1 -66.2(3) . . . . ?
Co2 N41 C42 C43 -38.0(3) . . . . ?
Co2 N42 C43 C42 -40.9(3) . . . . ?
Co2 N42 C45 C46 -31.6(3) . . . . ?
Co2 N42 C65 C66 -14.2(3) . . . . ?
Co2 N43 C46 N47 171.8(2) . . . . ?
Co2 N43 C46 C45 -9.7(4) . . . . ?
Co2 N43 C49 C48 -169.8(2) . . . . ?
Co2 N44 C66 N67 -164.8(2) . . . . ?
Co2 N44 C66 C65 11.2(4) . . . . ?
Co2 N44 C69 C68 162.2(2) . . . . ?
N1 C1 C41 N41 151.6(3) . . . . ?
N1 C2 C3 N2 -53.7(4) . . . . ?
N2 C5 C6 N3 -17.5(4) . . . . ?
N2 C5 C6 N7 165.4(3) . . . . ?
N2 C25 C26 N4 -28.3(4) . . . . ?
N2 C25 C26 N27 153.8(3) . . . . ?
N7 C8 C9 N3 0.3(4) . . . . ?
N27 C28 C29 N4 0.4(4) . . . . ?
N41 C42 C43 N42 54.8(3) . . . . ?
N42 C45 C46 N43 30.1(4) . . . . ?
N42 C45 C46 N47 -151.7(3) . . . . ?
N42 C65 C66 N44 4.2(4) . . . . ?
N42 C65 C66 N67 179.5(3) . . . . ?
N47 C48 C49 N43 -0.2(4) . . . . ?
N67 C68 C69 N44 -0.1(4) . . . . ?
C1 N1 C2 C3 160.1(3) . . . . ?
C2 N1 C1 C41 -79.4(3) . . . . ?
C3 N2 C5 C6 141.8(3) . . . . ?
C3 N2 C25 C26 -79.5(3) . . . . ?
C4 N1 C1 C41 161.1(3) . . . . ?
C4 N1 C2 C3 -81.7(3) . . . . ?
C5 N2 C3 C2 -77.1(3) . . . . ?
C5 N2 C25 C26 153.5(3) . . . . ?
C6 N3 C9 C8 0.2(4) . . . . ?
C6 N7 C8 C9 -0.7(4) . . . . ?
C8 N7 C6 N3 0.9(4) . . . . ?
C8 N7 C6 C5 178.2(3) . . . . ?
C9 N3 C6 N7 -0.6(4) . . . . ?
C9 N3 C6 C5 -178.2(3) . . . . ?
C17 N7 C6 N3 176.5(3) . . . . ?
C17 N7 C6 C5 -6.1(5) . . . . ?
C17 N7 C8 C9 -176.5(3) . . . . ?
C25 N2 C3 C2 157.3(3) . . . . ?
C25 N2 C5 C6 -92.5(3) . . . . ?
C26 N4 C29 C28 -0.4(4) . . . . ?
C26 N27 C28 C29 -0.3(4) . . . . ?
C28 N27 C26 N4 0.1(4) . . . . ?
C28 N27 C26 C25 178.1(3) . . . . ?
C29 N4 C26 N27 0.2(4) . . . . ?
C29 N4 C26 C25 -178.0(3) . . . . ?
C37 N27 C26 N4 177.7(3) . . . . ?
C37 N27 C26 C25 -4.3(6) . . . . ?
C37 N27 C28 C29 -177.9(3) . . . . ?
C41 N41 C42 C43 -165.2(3) . . . . ?
C42 N41 C41 C1 59.9(3) . . . . ?
C43 N42 C45 C46 -146.0(2) . . . . ?
C43 N42 C65 C66 100.5(3) . . . . ?
C44 N41 C41 C1 179.3(3) . . . . ?
C44 N41 C42 C43 77.1(3) . . . . ?
C45 N42 C43 C42 74.7(3) . . . . ?
C45 N42 C65 C66 -131.5(3) . . . . ?
C46 N43 C49 C48 0.2(4) . . . . ?
C46 N47 C48 C49 0.1(4) . . . . ?
C48 N47 C46 N43 0.1(4) . . . . ?
C48 N47 C46 C45 -178.3(3) . . . . ?
C49 N43 C46 N47 -0.2(3) . . . . ?
C49 N43 C46 C45 178.3(3) . . . . ?
C57 N47 C46 N43 175.2(3) . . . . ?
C57 N47 C46 C45 -3.2(5) . . . . ?
C57 N47 C48 C49 -175.2(3) . . . . ?
C65 N42 C43 C42 -158.1(2) . . . . ?
C65 N42 C45 C46 86.8(3) . . . . ?
C66 N44 C69 C68 -0.1(4) . . . . ?
C66 N67 C68 C69 0.3(3) . . . . ?
C68 N67 C66 N44 -0.4(3) . . . . ?
C68 N67 C66 C65 -176.2(3) . . . . ?
C69 N44 C66 N67 0.3(3) . . . . ?
C69 N44 C66 C65 176.3(3) . . . . ?
C77 N67 C66 N44 -177.7(3) . . . . ?
C77 N67 C66 C65 6.5(5) . . . . ?
C77 N67 C68 C69 177.6(3) . . . . ?

_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_g2746
_database_code_depnum_ccdc_archive 'CCDC 2341025'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H66 Cl2 Co2 N8 O4, 2(Cl O4), 3[CH4O]'
_chemical_formula_sum            'C47 H78 Cl4 Co2 N8 O15'
_chemical_formula_weight         1254.83
_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'
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'
H H 0.0000 0.0000 '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                   34.6570(13)
_cell_length_b                   14.4542(9)
_cell_length_c                   24.3699(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.2390(10)
_cell_angle_gamma                90
_cell_volume                     11778.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.198
_cell_measurement_theta_min      2.289
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0556 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.9306.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             5264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0700
-1.00 0.00 0.00 0.0680
1.00 0.00 0.00 0.0660
0.00 0.00 -1.00 0.1020
0.00 0.00 1.00 0.1320
-1.00 0.00 1.00 0.1090
0.00 1.00 1.00 0.0640
1.00 -1.00 0.00 0.0700
-1.00 1.00 0.00 0.0720
1.00 1.00 -1.00 0.0670
0.00 1.00 -1.00 0.0700
4.00 -1.00 -1.00 0.0840
4.00 0.00 -1.00 0.0670
3.00 3.00 -1.00 0.0630
-1.00 1.00 1.00 0.0670
-6.00 -1.00 2.00 0.0920
6.00 1.00 -2.00 0.0470
1.00 1.00 2.00 0.0820
3.00 -1.00 -5.00 0.1070
5.00 3.00 4.00 0.0690

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63771
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.682
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8513
_reflns_number_total             11596
_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       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.055
_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)+(0.0418P)²+14.2748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          
;
Unstructured residual electron density was found in channels along the b-axis.
This electron density was masked using the OLEX mask (a BYPASS implementation) 
routine, which finds approx. 67 electrons per asymmetric unit in these
channels.
In the isostructural Bromide complex, only MeOH is possible as solvent of 
crystallization and the electron count of the void agrees well with 3 MeOH 
solvent molecules. Even though the electron count is slightly different in 
this structure, 3 MeOH solvent molecules were also anticipated this 
isostrutural compound. The solvent molecules are therefore included in the 
given sum and moiety formula. As a consequence derived quantities like mu, 
rho etc. correspond to the number of originally found solvent molecules and
 not to the composition, which can be calculated from the atom list.
For refinement the structure factor contribution from the unassigned electron
 density (.fab file) is added to that of the refined structure model.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-O33 \\sim Cl3-O34B \\sim Cl3-O34 \\sim Cl3-O31 \\sim Cl3-O32 \\sim Cl3-O33B
 with sigma of 0.02
 Cl4-O43B \\sim Cl4-O43 \\sim Cl4-O42 \\sim Cl4-O42B \\sim Cl4-O41 \\sim
Cl4-O44 \\sim Cl4-O44B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O31 \\sim O33B \\sim O33 \\sim O34B \\sim O34: within 2.5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2.5A
O42 \\sim O42B \\sim O44B \\sim O44 \\sim O43 \\sim O43B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
4. Others
 Sof(O42B)=Sof(O43B)=Sof(O44B)=1-FVAR(1)
 Sof(O42)=Sof(O43)=Sof(O44)=FVAR(1)
 Sof(O33B)=Sof(O34B)=1-FVAR(2)
 Sof(O33)=Sof(O34)=FVAR(2)
 Fixed Sof: O8B(0.5) O8(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C12B(0.5)
 H12D(0.5) H12E(0.5) H12F(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C21B(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C12B(H12D,H12E,
 H12F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C22(H22A,H22B,
 H22C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.66293(2) 0.47769(2) 0.53816(2) 0.02542(9) Uani 1 1 d . . . . .
Co2 Co 0.60629(2) 0.79474(2) 0.63691(2) 0.02313(9) Uani 1 1 d . . . . .
Cl1 Cl 0.70172(2) 0.60600(4) 0.56268(3) 0.02860(14) Uani 1 1 d . . . . .
Cl2 Cl 0.65753(2) 0.74875(5) 0.71315(3) 0.03251(16) Uani 1 1 d . . . . .
O8B O 0.5503(4) 1.1701(12) 0.7151(7) 0.028(2) Uani 0.5 1 d . . P A -2
O5 O 0.59184(6) 0.52538(17) 0.27835(8) 0.0529(6) Uani 1 1 d . . . . .
O6 O 0.79059(6) 0.16878(14) 0.59599(9) 0.0421(5) Uani 1 1 d . . . . .
O7 O 0.69228(5) 0.82653(12) 0.44679(7) 0.0275(4) Uani 1 1 d . . . . .
O8 O 0.5595(4) 1.1734(13) 0.7074(7) 0.030(2) Uani 0.5 1 d . . P A 1
N1 N 0.62913(6) 0.48363(15) 0.59978(9) 0.0269(5) Uani 1 1 d . . . . .
N2 N 0.62779(6) 0.35306(16) 0.51253(10) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.63928(6) 0.49904(16) 0.45184(9) 0.0294(5) Uani 1 1 d . . . . .
N4 N 0.70559(6) 0.37533(15) 0.56169(9) 0.0276(5) Uani 1 1 d . . . . .
N41 N 0.56730(6) 0.68267(15) 0.63746(9) 0.0258(5) Uani 1 1 d . . . . .
N42 N 0.55830(6) 0.83401(15) 0.56350(8) 0.0234(4) Uani 1 1 d . . . . .
N43 N 0.63632(6) 0.81983(14) 0.57629(8) 0.0238(5) Uani 1 1 d . . . . .
N44 N 0.58611(6) 0.91434(15) 0.66469(8) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.61185(7) 0.57773(18) 0.59986(11) 0.0265(6) Uani 1 1 d . . . . .
H1A H 0.594838 0.591436 0.561260 0.032 Uiso 1 1 calc R U . . .
H1B H 0.633915 0.623393 0.608531 0.032 Uiso 1 1 calc R U . . .
C2 C 0.59678(8) 0.4134(2) 0.58471(13) 0.0382(7) Uani 1 1 d . . . . .
H2A H 0.573610 0.439386 0.555973 0.046 Uiso 1 1 calc R U . . .
H2B H 0.587881 0.397221 0.618915 0.046 Uiso 1 1 calc R U . . .
C3 C 0.61152(9) 0.3274(2) 0.56120(13) 0.0401(7) Uani 1 1 d . . . . .
H3A H 0.632642 0.297346 0.591273 0.048 Uiso 1 1 calc R U . . .
H3B H 0.589210 0.283052 0.548392 0.048 Uiso 1 1 calc R U . . .
C4 C 0.65728(8) 0.46286(19) 0.65571(11) 0.0316(6) Uani 1 1 d . . . . .
H4A H 0.677676 0.511423 0.665320 0.047 Uiso 1 1 calc R U . . .
H4B H 0.670191 0.403057 0.653816 0.047 Uiso 1 1 calc R U . . .
H4C H 0.642560 0.460361 0.684957 0.047 Uiso 1 1 calc R U . . .
C5 C 0.59598(8) 0.3728(2) 0.46035(13) 0.0418(8) Uani 1 1 d . . . . .
H5A H 0.572276 0.398205 0.470627 0.050 Uiso 1 1 calc R U . . .
H5B H 0.587922 0.314770 0.438823 0.050 Uiso 1 1 calc R U . . .
C6 C 0.61053(7) 0.4413(2) 0.42377(12) 0.0357(7) Uani 1 1 d . . . . .
C7 C 0.59311(8) 0.4480(3) 0.36529(13) 0.0444(8) Uani 1 1 d . . . . .
C8 C 0.60708(8) 0.5173(2) 0.33658(12) 0.0440(8) Uani 1 1 d . . . . .
C9 C 0.63709(8) 0.5777(2) 0.36419(12) 0.0369(7) Uani 1 1 d . . . . .
C10 C 0.65198(7) 0.56535(19) 0.42240(11) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.672298 0.606184 0.442470 0.037 Uiso 1 1 calc R U . . .
C11 C 0.56083(9) 0.3810(3) 0.33606(14) 0.0722(13) Uani 1 1 d . . . . .
H11A H 0.570353 0.317453 0.344804 0.108 Uiso 1 1 calc R U . . .
H11B H 0.554271 0.390851 0.294858 0.108 Uiso 1 1 calc R U . . .
H11C H 0.536900 0.391093 0.349554 0.108 Uiso 1 1 calc R U . . .
C12 C 0.5496(2) 0.5552(5) 0.2664(3) 0.0394(16) Uani 0.5 1 d . . P B 1
H12A H 0.548356 0.617552 0.281572 0.059 Uiso 0.5 1 calc R U P B 1
H12B H 0.534837 0.512181 0.284418 0.059 Uiso 0.5 1 calc R U P B 1
H12C H 0.537672 0.555554 0.225183 0.059 Uiso 0.5 1 calc R U P B 1
C12B C 0.56171(19) 0.6005(5) 0.2581(3) 0.0353(14) Uani 0.5 1 d . . P B 2
H12D H 0.574717 0.660915 0.266854 0.053 Uiso 0.5 1 calc R U P B 2
H12E H 0.540267 0.594898 0.277316 0.053 Uiso 0.5 1 calc R U P B 2
H12F H 0.550417 0.594901 0.216935 0.053 Uiso 0.5 1 calc R U P B 2
C13 C 0.65343(10) 0.6506(2) 0.33294(12) 0.0487(8) Uani 1 1 d . . . . .
H13A H 0.667131 0.621085 0.307106 0.073 Uiso 1 1 calc R U . . .
H13B H 0.672414 0.689350 0.360271 0.073 Uiso 1 1 calc R U . . .
H13C H 0.631463 0.688970 0.310978 0.073 Uiso 1 1 calc R U . . .
C14 C 0.71298(9) 0.1223(2) 0.52701(13) 0.0429(8) Uani 1 1 d . . . . .
H14A H 0.695676 0.127931 0.488265 0.064 Uiso 1 1 calc R U . . .
H14B H 0.698881 0.088072 0.550570 0.064 Uiso 1 1 calc R U . . .
H14C H 0.737453 0.089045 0.526117 0.064 Uiso 1 1 calc R U . . .
C15 C 0.79208(10) 0.1143(2) 0.64596(14) 0.0488(8) Uani 1 1 d . . . . .
H15A H 0.797156 0.154779 0.679336 0.073 Uiso 1 1 calc R U . . .
H15B H 0.813602 0.068510 0.651061 0.073 Uiso 1 1 calc R U . . .
H15C H 0.766482 0.082353 0.641494 0.073 Uiso 1 1 calc R U . . .
C16 C 0.81380(8) 0.3482(2) 0.64331(12) 0.0369(7) Uani 1 1 d . . . . .
H16A H 0.814193 0.411808 0.657412 0.055 Uiso 1 1 calc R U . . .
H16B H 0.832641 0.342595 0.619739 0.055 Uiso 1 1 calc R U . . .
H16C H 0.821567 0.305547 0.675588 0.055 Uiso 1 1 calc R U . . .
C17 C 0.60683(7) 0.80476(18) 0.41684(10) 0.0253(5) Uani 1 1 d . . . . .
H17A H 0.589387 0.858772 0.406072 0.038 Uiso 1 1 calc R U . . .
H17B H 0.590451 0.748863 0.414256 0.038 Uiso 1 1 calc R U . . .
H17C H 0.624173 0.799168 0.391069 0.038 Uiso 1 1 calc R U . . .
C18 C 0.69325(8) 0.91560(19) 0.42092(11) 0.0314(6) Uani 1 1 d . . . . .
H18A H 0.711204 0.956805 0.447947 0.047 Uiso 1 1 calc R U . . .
H18B H 0.666261 0.942010 0.410352 0.047 Uiso 1 1 calc R U . . .
H18C H 0.702948 0.908677 0.386816 0.047 Uiso 1 1 calc R U . . .
C19 C 0.74079(7) 0.84903(19) 0.56051(12) 0.0308(6) Uani 1 1 d . . . . .
H19A H 0.747837 0.895873 0.535721 0.046 Uiso 1 1 calc R U . . .
H19B H 0.753145 0.789865 0.555198 0.046 Uiso 1 1 calc R U . . .
H19C H 0.750529 0.868578 0.600262 0.046 Uiso 1 1 calc R U . . .
C20 C 0.52658(8) 1.1202(2) 0.59301(12) 0.0344(6) Uani 1 1 d . . . . .
H20A H 0.501147 1.089527 0.575181 0.052 Uiso 1 1 calc R U . . .
H20B H 0.540899 1.133002 0.564112 0.052 Uiso 1 1 calc R U . . .
H20C H 0.521366 1.178409 0.610371 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5780(2) 1.2438(4) 0.6856(3) 0.0448(15) Uani 0.5 1 d . . P A 1
H21A H 0.606379 1.245989 0.706052 0.067 Uiso 0.5 1 calc R U P A 1
H21B H 0.565341 1.302943 0.690031 0.067 Uiso 0.5 1 calc R U P A 1
H21C H 0.575355 1.232294 0.645116 0.067 Uiso 0.5 1 calc R U P A 1
C21B C 0.51099(17) 1.1759(4) 0.7215(3) 0.0461(16) Uani 0.5 1 d . . P A -2
H21D H 0.491897 1.156725 0.686036 0.069 Uiso 0.5 1 calc R U P A -2
H21E H 0.505376 1.239820 0.730334 0.069 Uiso 0.5 1 calc R U P A -2
H21F H 0.508455 1.135165 0.752497 0.069 Uiso 0.5 1 calc R U P A -2
C22 C 0.60077(10) 1.0565(2) 0.79781(12) 0.0485(8) Uani 1 1 d . . . . .
H22A H 0.613757 1.004143 0.821020 0.073 Uiso 1 1 calc R U . . .
H22B H 0.577628 1.076550 0.810755 0.073 Uiso 1 1 calc R U . . .
H22C H 0.619804 1.107701 0.801581 0.073 Uiso 1 1 calc R U . . .
C25 C 0.65476(8) 0.2799(2) 0.50152(12) 0.0347(7) Uani 1 1 d . . . . .
H25A H 0.656091 0.283775 0.461501 0.042 Uiso 1 1 calc R U . . .
H25B H 0.643887 0.218403 0.507330 0.042 Uiso 1 1 calc R U . . .
C26 C 0.69628(8) 0.29017(19) 0.54066(11) 0.0294(6) Uani 1 1 d . . . . .
C27 C 0.72363(8) 0.2172(2) 0.55173(12) 0.0333(6) Uani 1 1 d . . . . .
C28 C 0.76174(8) 0.23686(19) 0.58613(11) 0.0318(6) Uani 1 1 d . . . . .
C29 C 0.77210(8) 0.32465(19) 0.60811(11) 0.0299(6) Uani 1 1 d . . . . .
C30 C 0.74265(7) 0.39105(18) 0.59496(11) 0.0268(6) Uani 1 1 d . . . . .
H30 H 0.748832 0.451366 0.610225 0.032 Uiso 1 1 calc R U . . .
C41 C 0.58684(7) 0.58998(18) 0.64263(11) 0.0273(6) Uani 1 1 d . . . . .
H41A H 0.566041 0.541287 0.636226 0.033 Uiso 1 1 calc R U . . .
H41B H 0.604276 0.582382 0.681665 0.033 Uiso 1 1 calc R U . . .
C42 C 0.53232(7) 0.68595(19) 0.58632(11) 0.0291(6) Uani 1 1 d . . . . .
H42A H 0.509055 0.655376 0.595009 0.035 Uiso 1 1 calc R U . . .
H42B H 0.538796 0.652100 0.554564 0.035 Uiso 1 1 calc R U . . .
C43 C 0.52188(7) 0.7852(2) 0.56886(11) 0.0303(6) Uani 1 1 d . . . . .
H43A H 0.501224 0.786826 0.532056 0.036 Uiso 1 1 calc R U . . .
H43B H 0.510989 0.816399 0.597737 0.036 Uiso 1 1 calc R U . . .
C44 C 0.55305(8) 0.6970(2) 0.68930(11) 0.0309(6) Uani 1 1 d . . . . .
H44A H 0.537925 0.755005 0.685726 0.046 Uiso 1 1 calc R U . . .
H44B H 0.576062 0.700201 0.722729 0.046 Uiso 1 1 calc R U . . .
H44C H 0.535767 0.645373 0.693601 0.046 Uiso 1 1 calc R U . . .
C45 C 0.57019(7) 0.80601(19) 0.51204(10) 0.0247(5) Uani 1 1 d . . . . .
H45A H 0.556493 0.845684 0.479659 0.030 Uiso 1 1 calc R U . . .
H45B H 0.562014 0.741135 0.502359 0.030 Uiso 1 1 calc R U . . .
C46 C 0.61477(7) 0.81481(16) 0.52194(10) 0.0204(5) Uani 1 1 d . . . . .
C47 C 0.63209(7) 0.81624(15) 0.47675(10) 0.0195(5) Uani 1 1 d . . . . .
C48 C 0.67339(7) 0.82800(16) 0.48984(10) 0.0207(5) Uani 1 1 d . . . . .
C49 C 0.69617(7) 0.83796(16) 0.54571(10) 0.0217(5) Uani 1 1 d . . . . .
C50 C 0.67613(7) 0.83154(17) 0.58760(10) 0.0247(5) Uani 1 1 d . . . . .
H50 H 0.691166 0.835575 0.626209 0.030 Uiso 1 1 calc R U . . .
C65 C 0.55338(7) 0.93499(18) 0.56508(10) 0.0280(6) Uani 1 1 d . . . . .
H65A H 0.525378 0.951386 0.545687 0.034 Uiso 1 1 calc R U . . .
H65B H 0.570963 0.965052 0.544260 0.034 Uiso 1 1 calc R U . . .
C66 C 0.56350(7) 0.97069(18) 0.62518(10) 0.0239(5) Uani 1 1 d . . . . .
C67 C 0.55166(7) 1.05803(18) 0.63814(11) 0.0264(6) Uani 1 1 d . . . . .
C68 C 0.56437(8) 1.08547(19) 0.69461(12) 0.0329(6) Uani 1 1 d . . . . .
C69 C 0.58718(8) 1.02729(19) 0.73664(11) 0.0325(6) Uani 1 1 d . . . . .
C70 C 0.59707(7) 0.94239(19) 0.71894(11) 0.0285(6) Uani 1 1 d . . . . .
H70 H 0.612495 0.901429 0.746651 0.034 Uiso 1 1 calc R U . . .
Cl3 Cl 0.51763(2) 0.60198(5) 0.41891(3) 0.03200(16) Uani 1 1 d D . . . .
O31 O 0.49181(5) 0.65074(16) 0.44658(9) 0.0457(5) Uani 1 1 d D U . . .
O32 O 0.55610(6) 0.58901(16) 0.45674(9) 0.0493(6) Uani 1 1 d D . . . .
O33 O 0.50068(9) 0.5198(2) 0.3911(2) 0.0711(14) Uani 0.857(8) 1 d D U P C 1
O33B O 0.5044(5) 0.5109(9) 0.4318(12) 0.057(5) Uani 0.143(8) 1 d D U P C 2
O34 O 0.52356(11) 0.6642(3) 0.37463(14) 0.0538(10) Uani 0.857(8) 1 d D U P C 1
O34B O 0.5114(7) 0.6177(19) 0.3616(6) 0.067(5) Uani 0.143(8) 1 d D U P C 2
Cl4 Cl 0.58198(2) 0.08303(4) 0.44025(3) 0.03244(16) Uani 1 1 d D . . . .
O41 O 0.55039(7) 0.01869(16) 0.41825(11) 0.0624(7) Uani 1 1 d D . . . .
O42 O 0.61635(13) 0.0301(3) 0.4699(4) 0.087(2) Uani 0.630(9) 1 d D U P D 1
O42B O 0.61636(19) 0.0537(6) 0.4307(5) 0.055(3) Uani 0.370(9) 1 d D U P D 2
O43 O 0.57067(16) 0.1398(4) 0.4795(3) 0.0495(15) Uani 0.630(9) 1 d D U P D 1
O43B O 0.5847(4) 0.1122(9) 0.4955(4) 0.077(3) Uani 0.370(9) 1 d D U P D 2
O44 O 0.5933(2) 0.1381(4) 0.39832(18) 0.0708(19) Uani 0.630(9) 1 d D U P D 1
O44B O 0.5690(3) 0.1653(5) 0.4054(4) 0.072(3) Uani 0.370(9) 1 d D U P D 2


_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 Cl1 2.2763(7) . ?
Co1 N1 2.135(2) . ?
Co1 N2 2.172(2) . ?
Co1 N3 2.070(2) . ?
Co1 N4 2.064(2) . ?
Co2 Cl2 2.3050(7) . ?
Co2 N41 2.112(2) . ?
Co2 N42 2.1736(19) . ?
Co2 N43 2.051(2) . ?
Co2 N44 2.046(2) . ?
O8B C21B 1.412(12) . ?
O8B C68 1.453(17) . ?
O5 C8 1.383(3) . ?
O5 C12 1.479(7) . ?
O5 C12B 1.497(6) . ?
O6 C15 1.440(4) . ?
O6 C28 1.378(3) . ?
O7 C18 1.438(3) . ?
O7 C48 1.375(3) . ?
O8 C21 1.381(16) . ?
O8 C68 1.331(18) . ?
N1 C1 1.486(3) . ?
N1 C2 1.485(3) . ?
N1 C4 1.483(3) . ?
N2 C3 1.488(3) . ?
N2 C5 1.475(4) . ?
N2 C25 1.482(3) . ?
N3 C6 1.341(3) . ?
N3 C10 1.339(3) . ?
N4 C26 1.340(3) . ?
N4 C30 1.346(3) . ?
N41 C41 1.491(3) . ?
N41 C42 1.494(3) . ?
N41 C44 1.487(3) . ?
N42 C43 1.481(3) . ?
N42 C45 1.476(3) . ?
N42 C65 1.471(3) . ?
N43 C46 1.341(3) . ?
N43 C50 1.345(3) . ?
N44 C66 1.345(3) . ?
N44 C70 1.339(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.380(5) . ?
C7 C11 1.510(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.388(4) . ?
C9 C13 1.495(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.505(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.513(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.501(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.501(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.507(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.501(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(4) . ?
C26 C27 1.396(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.387(4) . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.513(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.505(3) . ?
C46 C47 1.386(3) . ?
C47 C48 1.393(3) . ?
C48 C49 1.390(3) . ?
C49 C50 1.380(3) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.505(3) . ?
C66 C67 1.389(4) . ?
C67 C68 1.388(4) . ?
C68 C69 1.398(4) . ?
C69 C70 1.374(4) . ?
C70 H70 0.9500 . ?
Cl3 O31 1.439(2) . ?
Cl3 O32 1.4200(19) . ?
Cl3 O33 1.417(3) . ?
Cl3 O33B 1.456(13) . ?
Cl3 O34 1.460(3) . ?
Cl3 O34B 1.375(13) . ?
Cl4 O41 1.429(2) . ?
Cl4 O42 1.440(4) . ?
Cl4 O42B 1.342(5) . ?
Cl4 O43 1.392(5) . ?
Cl4 O43B 1.391(9) . ?
Cl4 O44 1.429(4) . ?
Cl4 O44B 1.461(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Cl1 100.25(6) . . ?
N1 Co1 N2 82.28(8) . . ?
N2 Co1 Cl1 177.36(6) . . ?
N3 Co1 Cl1 101.19(7) . . ?
N3 Co1 N1 124.38(8) . . ?
N3 Co1 N2 77.82(9) . . ?
N4 Co1 Cl1 100.41(6) . . ?
N4 Co1 N1 108.59(8) . . ?
N4 Co1 N2 77.99(8) . . ?
N4 Co1 N3 116.91(8) . . ?
N41 Co2 Cl2 97.61(6) . . ?
N41 Co2 N42 81.55(8) . . ?
N42 Co2 Cl2 178.09(6) . . ?
N43 Co2 Cl2 101.67(6) . . ?
N43 Co2 N41 125.93(8) . . ?
N43 Co2 N42 77.54(7) . . ?
N44 Co2 Cl2 103.59(6) . . ?
N44 Co2 N41 111.80(8) . . ?
N44 Co2 N42 78.32(8) . . ?
N44 Co2 N43 111.80(8) . . ?
C21B O8B C68 120.6(11) . . ?
C8 O5 C12 108.6(3) . . ?
C8 O5 C12B 116.4(3) . . ?
C28 O6 C15 113.7(2) . . ?
C48 O7 C18 113.05(18) . . ?
C68 O8 C21 120.8(8) . . ?
C1 N1 Co1 109.47(15) . . ?
C2 N1 Co1 108.46(15) . . ?
C2 N1 C1 110.3(2) . . ?
C4 N1 Co1 106.75(15) . . ?
C4 N1 C1 110.61(19) . . ?
C4 N1 C2 111.1(2) . . ?
C3 N2 Co1 106.17(15) . . ?
C5 N2 Co1 108.83(18) . . ?
C5 N2 C3 112.4(2) . . ?
C5 N2 C25 110.2(2) . . ?
C25 N2 Co1 108.13(14) . . ?
C25 N2 C3 110.9(2) . . ?
C6 N3 Co1 117.9(2) . . ?
C10 N3 Co1 123.57(17) . . ?
C10 N3 C6 118.5(2) . . ?
C26 N4 Co1 118.00(17) . . ?
C26 N4 C30 118.8(2) . . ?
C30 N4 Co1 123.16(17) . . ?
C41 N41 Co2 114.37(15) . . ?
C41 N41 C42 110.5(2) . . ?
C42 N41 Co2 110.53(15) . . ?
C44 N41 Co2 104.72(16) . . ?
C44 N41 C41 107.37(19) . . ?
C44 N41 C42 109.05(19) . . ?
C43 N42 Co2 106.77(14) . . ?
C45 N42 Co2 107.67(14) . . ?
C45 N42 C43 112.28(19) . . ?
C65 N42 Co2 107.85(15) . . ?
C65 N42 C43 111.3(2) . . ?
C65 N42 C45 110.76(19) . . ?
C46 N43 Co2 116.47(15) . . ?
C46 N43 C50 119.0(2) . . ?
C50 N43 Co2 124.22(16) . . ?
C66 N44 Co2 117.42(17) . . ?
C70 N44 Co2 123.35(17) . . ?
C70 N44 C66 119.0(2) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C41 114.0(2) . . ?
H1A C1 H1B 107.6 . . ?
C41 C1 H1A 108.7 . . ?
C41 C1 H1B 108.7 . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.3(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N2 C3 C2 109.5(2) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
N2 C5 C6 110.3(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C6 C5 115.3(2) . . ?
N3 C6 C7 122.8(3) . . ?
C7 C6 C5 121.8(3) . . ?
C6 C7 C11 120.3(3) . . ?
C8 C7 C6 116.9(3) . . ?
C8 C7 C11 122.8(3) . . ?
O5 C8 C9 118.7(3) . . ?
C7 C8 O5 119.4(3) . . ?
C7 C8 C9 121.9(3) . . ?
C8 C9 C13 122.1(3) . . ?
C10 C9 C8 116.4(3) . . ?
C10 C9 C13 121.5(3) . . ?
N3 C10 C9 123.6(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C12B H12D 109.5 . . ?
O5 C12B H12E 109.5 . . ?
O5 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8B C21B H21D 109.5 . . ?
O8B C21B H21E 109.5 . . ?
O8B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 C26 110.9(2) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N4 C26 C25 115.2(2) . . ?
N4 C26 C27 122.5(2) . . ?
C27 C26 C25 122.3(2) . . ?
C26 C27 C14 121.9(3) . . ?
C28 C27 C14 121.3(3) . . ?
C28 C27 C26 116.8(2) . . ?
O6 C28 C27 119.2(2) . . ?
O6 C28 C29 118.9(2) . . ?
C29 C28 C27 121.7(3) . . ?
C28 C29 C16 122.4(2) . . ?
C30 C29 C16 121.0(2) . . ?
C30 C29 C28 116.6(2) . . ?
N4 C30 C29 123.7(2) . . ?
N4 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N41 C41 C1 111.8(2) . . ?
N41 C41 H41A 109.2 . . ?
N41 C41 H41B 109.2 . . ?
C1 C41 H41A 109.2 . . ?
C1 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N41 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
N41 C42 C43 110.3(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N42 C43 C42 109.3(2) . . ?
N42 C43 H43A 109.8 . . ?
N42 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.6 . . ?
N42 C45 H45B 109.6 . . ?
N42 C45 C46 110.16(19) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
N43 C46 C45 116.4(2) . . ?
N43 C46 C47 122.6(2) . . ?
C47 C46 C45 121.0(2) . . ?
C46 C47 C17 120.5(2) . . ?
C46 C47 C48 117.0(2) . . ?
C48 C47 C17 122.5(2) . . ?
O7 C48 C47 119.4(2) . . ?
O7 C48 C49 119.1(2) . . ?
C49 C48 C47 121.5(2) . . ?
C48 C49 C19 122.0(2) . . ?
C50 C49 C19 121.1(2) . . ?
C50 C49 C48 116.8(2) . . ?
N43 C50 C49 123.1(2) . . ?
N43 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
N42 C65 H65A 109.3 . . ?
N42 C65 H65B 109.3 . . ?
N42 C65 C66 111.5(2) . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
N44 C66 C65 115.6(2) . . ?
N44 C66 C67 122.6(2) . . ?
C67 C66 C65 121.7(2) . . ?
C66 C67 C20 121.6(2) . . ?
C68 C67 C20 121.7(2) . . ?
C68 C67 C66 116.7(2) . . ?
O8 C68 C67 118.6(8) . . ?
O8 C68 C69 119.0(8) . . ?
C67 C68 O8B 122.3(8) . . ?
C67 C68 C69 121.7(3) . . ?
C69 C68 O8B 115.5(7) . . ?
C68 C69 C22 121.9(3) . . ?
C70 C69 C22 121.6(2) . . ?
C70 C69 C68 116.5(2) . . ?
N44 C70 C69 123.4(2) . . ?
N44 C70 H70 118.3 . . ?
C69 C70 H70 118.3 . . ?
O31 Cl3 O33B 94.1(8) . . ?
O31 Cl3 O34 105.71(17) . . ?
O32 Cl3 O31 110.72(12) . . ?
O32 Cl3 O33B 92.0(8) . . ?
O32 Cl3 O34 105.70(18) . . ?
O33 Cl3 O31 113.9(2) . . ?
O33 Cl3 O32 113.60(18) . . ?
O33 Cl3 O34 106.5(2) . . ?
O34B Cl3 O31 116.4(9) . . ?
O34B Cl3 O32 123.5(10) . . ?
O34B Cl3 O33B 113.2(12) . . ?
O41 Cl4 O42 107.1(2) . . ?
O41 Cl4 O44B 102.9(3) . . ?
O42B Cl4 O41 110.9(3) . . ?
O42B Cl4 O43B 115.3(6) . . ?
O42B Cl4 O44B 108.0(5) . . ?
O43 Cl4 O41 108.3(3) . . ?
O43 Cl4 O42 108.3(4) . . ?
O43 Cl4 O44 110.0(3) . . ?
O43B Cl4 O41 114.2(5) . . ?
O43B Cl4 O44B 104.3(6) . . ?
O44 Cl4 O41 114.9(2) . . ?
O44 Cl4 O42 108.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C41 179.94(16) . . . . ?
Co1 N1 C2 C3 36.9(3) . . . . ?
Co1 N2 C3 C2 42.9(3) . . . . ?
Co1 N2 C5 C6 33.9(3) . . . . ?
Co1 N2 C25 C26 33.1(3) . . . . ?
Co1 N3 C6 C5 5.9(3) . . . . ?
Co1 N3 C6 C7 -178.5(2) . . . . ?
Co1 N3 C10 C9 177.70(19) . . . . ?
Co1 N4 C26 C25 0.0(3) . . . . ?
Co1 N4 C26 C27 176.84(19) . . . . ?
Co1 N4 C30 C29 -175.91(19) . . . . ?
Co2 N41 C41 C1 -49.7(2) . . . . ?
Co2 N41 C42 C43 -32.1(2) . . . . ?
Co2 N42 C43 C42 -44.1(2) . . . . ?
Co2 N42 C45 C46 -33.5(2) . . . . ?
Co2 N42 C65 C66 -31.4(2) . . . . ?
Co2 N43 C46 C45 9.1(3) . . . . ?
Co2 N43 C46 C47 -170.01(18) . . . . ?
Co2 N43 C50 C49 172.48(19) . . . . ?
Co2 N44 C66 C65 4.1(3) . . . . ?
Co2 N44 C66 C67 -172.96(18) . . . . ?
Co2 N44 C70 C69 172.5(2) . . . . ?
O8B C68 C69 C22 -8.0(6) . . . . ?
O8B C68 C69 C70 172.9(5) . . . . ?
O5 C8 C9 C10 -178.6(2) . . . . ?
O5 C8 C9 C13 -0.3(4) . . . . ?
O6 C28 C29 C16 -0.9(4) . . . . ?
O6 C28 C29 C30 177.3(2) . . . . ?
O7 C48 C49 C19 1.2(3) . . . . ?
O7 C48 C49 C50 -174.9(2) . . . . ?
O8 C68 C69 C22 10.0(6) . . . . ?
O8 C68 C69 C70 -169.1(5) . . . . ?
N1 C1 C41 N41 -174.98(19) . . . . ?
N1 C2 C3 N2 -54.9(3) . . . . ?
N2 C5 C6 N3 -27.3(3) . . . . ?
N2 C5 C6 C7 157.1(3) . . . . ?
N2 C25 C26 N4 -23.2(3) . . . . ?
N2 C25 C26 C27 160.0(2) . . . . ?
N3 C6 C7 C8 0.6(4) . . . . ?
N3 C6 C7 C11 -180.0(3) . . . . ?
N4 C26 C27 C14 -178.9(2) . . . . ?
N4 C26 C27 C28 -0.1(4) . . . . ?
N41 C42 C43 N42 51.7(3) . . . . ?
N42 C45 C46 N43 17.9(3) . . . . ?
N42 C45 C46 C47 -163.0(2) . . . . ?
N42 C65 C66 N44 19.6(3) . . . . ?
N42 C65 C66 C67 -163.3(2) . . . . ?
N43 C46 C47 C17 176.4(2) . . . . ?
N43 C46 C47 C48 -3.2(3) . . . . ?
N44 C66 C67 C20 179.5(2) . . . . ?
N44 C66 C67 C68 0.0(4) . . . . ?
C1 N1 C2 C3 156.8(2) . . . . ?
C2 N1 C1 C41 60.7(3) . . . . ?
C3 N2 C5 C6 151.2(2) . . . . ?
C3 N2 C25 C26 -82.9(3) . . . . ?
C4 N1 C1 C41 -62.7(3) . . . . ?
C4 N1 C2 C3 -80.2(3) . . . . ?
C5 N2 C3 C2 -76.0(3) . . . . ?
C5 N2 C25 C26 152.0(2) . . . . ?
C5 C6 C7 C8 175.9(3) . . . . ?
C5 C6 C7 C11 -4.7(4) . . . . ?
C6 N3 C10 C9 -0.2(4) . . . . ?
C6 C7 C8 O5 178.0(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C13 177.6(3) . . . . ?
C8 C9 C10 N3 0.8(4) . . . . ?
C10 N3 C6 C5 -176.1(2) . . . . ?
C10 N3 C6 C7 -0.5(4) . . . . ?
C11 C7 C8 O5 -1.5(4) . . . . ?
C11 C7 C8 C9 -179.3(3) . . . . ?
C12 O5 C8 C7 68.3(4) . . . . ?
C12 O5 C8 C9 -113.8(4) . . . . ?
C12B O5 C8 C7 102.4(4) . . . . ?
C12B O5 C8 C9 -79.7(4) . . . . ?
C13 C9 C10 N3 -177.6(2) . . . . ?
C14 C27 C28 O6 2.3(4) . . . . ?
C14 C27 C28 C29 178.6(3) . . . . ?
C15 O6 C28 C27 -91.3(3) . . . . ?
C15 O6 C28 C29 92.3(3) . . . . ?
C16 C29 C30 N4 176.8(2) . . . . ?
C17 C47 C48 O7 -1.9(3) . . . . ?
C17 C47 C48 C49 -179.6(2) . . . . ?
C18 O7 C48 C47 87.0(3) . . . . ?
C18 O7 C48 C49 -95.2(3) . . . . ?
C19 C49 C50 N43 -178.7(2) . . . . ?
C20 C67 C68 O8B 8.0(6) . . . . ?
C20 C67 C68 O8 -10.5(6) . . . . ?
C20 C67 C68 C69 179.1(2) . . . . ?
C21 O8 C68 C67 -61.6(15) . . . . ?
C21 O8 C68 C69 109.1(13) . . . . ?
C21B O8B C68 C67 73.3(14) . . . . ?
C21B O8B C68 C69 -98.3(13) . . . . ?
C22 C69 C70 N44 -178.9(3) . . . . ?
C25 N2 C3 C2 160.1(2) . . . . ?
C25 N2 C5 C6 -84.6(3) . . . . ?
C25 C26 C27 C14 -2.3(4) . . . . ?
C25 C26 C27 C28 176.6(2) . . . . ?
C26 N4 C30 C29 1.1(4) . . . . ?
C26 C27 C28 O6 -176.6(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C16 -177.2(2) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 N4 -1.4(4) . . . . ?
C30 N4 C26 C25 -177.2(2) . . . . ?
C30 N4 C26 C27 -0.3(4) . . . . ?
C41 N41 C42 C43 -159.7(2) . . . . ?
C42 N41 C41 C1 75.8(2) . . . . ?
C43 N42 C45 C46 -150.8(2) . . . . ?
C43 N42 C65 C66 85.4(2) . . . . ?
C44 N41 C41 C1 -165.4(2) . . . . ?
C44 N41 C42 C43 82.6(2) . . . . ?
C45 N42 C43 C42 73.7(2) . . . . ?
C45 N42 C65 C66 -148.97(19) . . . . ?
C45 C46 C47 C17 -2.7(3) . . . . ?
C45 C46 C47 C48 177.7(2) . . . . ?
C46 N43 C50 C49 -0.6(4) . . . . ?
C46 C47 C48 O7 177.6(2) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C47 C48 C49 C19 178.9(2) . . . . ?
C47 C48 C49 C50 2.8(3) . . . . ?
C48 C49 C50 N43 -2.5(4) . . . . ?
C50 N43 C46 C45 -177.3(2) . . . . ?
C50 N43 C46 C47 3.5(4) . . . . ?
C65 N42 C43 C42 -161.6(2) . . . . ?
C65 N42 C45 C46 84.2(2) . . . . ?
C65 C66 C67 C20 2.6(4) . . . . ?
C65 C66 C67 C68 -176.9(2) . . . . ?
C66 N44 C70 C69 -1.5(4) . . . . ?
C66 C67 C68 O8B -172.5(6) . . . . ?
C66 C67 C68 O8 169.0(5) . . . . ?
C66 C67 C68 C69 -1.4(4) . . . . ?
C67 C68 C69 C22 -179.6(3) . . . . ?
C67 C68 C69 C70 1.3(4) . . . . ?
C68 C69 C70 N44 0.2(4) . . . . ?
C70 N44 C66 C65 178.5(2) . . . . ?
C70 N44 C66 C67 1.4(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 532 electrons were 
found in a volume of 2020Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH4O], 2.5[CH4O] per Formula Unit 
which account for 432 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.387 0.750 77.5 27.1 '1 MeOH'
2 0.000 0.613 0.250 77.5 27.1 '1 MeOH'
3 0.250 -0.781 0.250 427.1 106.5 '5 MeOH'
4 0.250 -0.467 0.750 427.1 105.9 '5 MeOH'
5 0.500 0.113 0.250 77.5 27.1 '1 MeOH'
6 0.500 0.887 0.750 77.5 27.1 '1 MeOH'
7 0.750 -0.967 0.750 427.1 105.9 '5 MeOH'
8 0.750 -0.281 0.250 427.1 106.5 '5 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_g2793
_database_code_depnum_ccdc_archive 'CCDC 2341026'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H66 Br2 Co2 N8 O4, 2(Cl O4), 3[CH4O]'
_chemical_formula_sum            'C47 H78 Br2 Cl2 Co2 N8 O15'
_chemical_formula_weight         1343.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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                   34.7597(14)
_cell_length_b                   14.4732(6)
_cell_length_c                   24.5591(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.4700(10)
_cell_angle_gamma                90
_cell_volume                     11848.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.730
_cell_measurement_theta_min      2.178
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.8023.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 1.00 0.1040
-2.00 1.00 2.00 0.1410
-2.00 -1.00 0.00 0.1140
-2.00 2.00 1.00 0.1480
0.00 0.00 1.00 0.0380
0.00 0.00 -1.00 0.0020
2.00 -1.00 -2.00 0.1200
2.00 1.00 0.00 0.0790
2.00 -2.00 -1.00 0.1430
3.00 0.00 -1.00 0.1450

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            131671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.534
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13535
_reflns_number_total             17357
_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       'APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         17357
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+25.5648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          
;
Isostructural to the complex with coordinated Chloride instead of Bromide.
Unstructured residual electron density was found in channels along the b-axis.
This electron density was masked using the OLEX mask (a BYPASS implementation) 
routine, which finds approx. 54 electrons per asymmetric unit in these
channels.
Due to the crystallization conditions only MeOH is possible as solvent of 
crystallization and the electron count of the void agrees with 3 MeOH solvent
molecules, which are therefore included in the given sum and moiety formula
As a consequence derived quantities like mu, rho etc. correspond to the number
of originally found solvent molecules and not to the composition, which can be 
calculated from the atom list.
For refinement the structure factor contribution from the unassigned electron
 density (.fab file) is added to that of the refined structure model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-O33 \\sim Cl3-O34B \\sim Cl3-O34 \\sim Cl3-O31 \\sim Cl3-O32 \\sim Cl3-O33B
 with sigma of 0.02
 Cl4-O43B \\sim Cl4-O43 \\sim Cl4-O42 \\sim Cl4-O42B \\sim Cl4-O41 \\sim
Cl4-O44 \\sim Cl4-O44B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O31 \\sim O32 \\sim O33 \\sim O33B \\sim O34 \\sim O34B: within 2.5A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
O41 \\sim O42 \\sim O42B \\sim O43 \\sim O43B \\sim O44 \\sim O44B: within 2.5A
with sigma of 0.04 and sigma for terminal atoms of 0.06 within 2.5A
4. Others
 Sof(O42B)=Sof(O43B)=Sof(O44B)=1-FVAR(1)
 Sof(O42)=Sof(O43)=Sof(O44)=FVAR(1)
 Sof(O33B)=Sof(O34B)=1-FVAR(2)
 Sof(O33)=Sof(O34)=FVAR(2)
 Fixed Sof: O8(0.5) O8B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C12B(0.5)
 H12D(0.5) H12E(0.5) H12F(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C21B(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C12B(H12D,H12E,
 H12F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C22(H22A,H22B,
 H22C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.70451(2) 0.60771(2) 0.56682(2) 0.02393(5) Uani 1 1 d . . . . .
Br2 Br 0.66462(2) 0.74339(2) 0.71491(2) 0.03047(6) Uani 1 1 d . . . . .
Co1 Co 0.66250(2) 0.47286(2) 0.53846(2) 0.02339(7) Uani 1 1 d . . . . .
Co2 Co 0.60856(2) 0.79308(2) 0.63502(2) 0.02068(6) Uani 1 1 d . . . . .
O5 O 0.58988(6) 0.52090(19) 0.27899(8) 0.0610(7) Uani 1 1 d . . . . .
O6 O 0.78996(6) 0.16173(13) 0.59260(8) 0.0437(5) Uani 1 1 d . . . . .
O7 O 0.69122(4) 0.83096(10) 0.44490(7) 0.0241(3) Uani 1 1 d . . . . .
O8 O 0.5563(5) 1.1713(10) 0.7085(7) 0.031(2) Uani 0.5 1 d . . P A 1
O8B O 0.5512(5) 1.1565(11) 0.7135(7) 0.035(3) Uani 0.5 1 d . . P A -2
N1 N 0.62919(5) 0.48029(13) 0.59937(8) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.62637(6) 0.34912(15) 0.51221(9) 0.0345(5) Uani 1 1 d . . . . .
N3 N 0.63779(5) 0.49499(15) 0.45242(8) 0.0305(4) Uani 1 1 d . . . . .
N4 N 0.70534(6) 0.36979(13) 0.56061(8) 0.0259(4) Uani 1 1 d . . . . .
N41 N 0.56902(5) 0.68136(13) 0.63594(7) 0.0234(4) Uani 1 1 d . . . . .
N42 N 0.55974(5) 0.83262(13) 0.56191(7) 0.0217(3) Uani 1 1 d . . . . .
N43 N 0.63771(5) 0.82028(13) 0.57461(7) 0.0210(3) Uani 1 1 d . . . . .
N44 N 0.58796(5) 0.91115(13) 0.66332(8) 0.0239(4) Uani 1 1 d . . . . .
C1 C 0.61214(6) 0.57466(16) 0.59886(9) 0.0235(4) Uani 1 1 d . . . . .
H1A H 0.594657 0.587986 0.560216 0.028 Uiso 1 1 calc R U . . .
H1B H 0.634373 0.620019 0.607356 0.028 Uiso 1 1 calc R U . . .
C2 C 0.59653(8) 0.41071(18) 0.58395(12) 0.0383(6) Uani 1 1 d . . . . .
H2A H 0.573141 0.437039 0.555167 0.046 Uiso 1 1 calc R U . . .
H2B H 0.587995 0.394626 0.617953 0.046 Uiso 1 1 calc R U . . .
C3 C 0.61072(8) 0.32427(19) 0.56040(13) 0.0432(7) Uani 1 1 d . . . . .
H3A H 0.632076 0.293862 0.590512 0.052 Uiso 1 1 calc R U . . .
H3B H 0.588136 0.280338 0.547483 0.052 Uiso 1 1 calc R U . . .
C4 C 0.65779(7) 0.45930(17) 0.65550(10) 0.0301(5) Uani 1 1 d . . . . .
H4A H 0.677583 0.509143 0.666237 0.045 Uiso 1 1 calc R U . . .
H4B H 0.671540 0.400917 0.653277 0.045 Uiso 1 1 calc R U . . .
H4C H 0.643118 0.453997 0.684057 0.045 Uiso 1 1 calc R U . . .
C5 C 0.59418(7) 0.3699(2) 0.46008(12) 0.0434(7) Uani 1 1 d . . . . .
H5A H 0.570830 0.396204 0.470214 0.052 Uiso 1 1 calc R U . . .
H5B H 0.585454 0.312148 0.438497 0.052 Uiso 1 1 calc R U . . .
C6 C 0.60863(7) 0.4373(2) 0.42387(11) 0.0385(6) Uani 1 1 d . . . . .
C7 C 0.59118(8) 0.4438(3) 0.36557(12) 0.0515(9) Uani 1 1 d . . . . .
C8 C 0.60516(8) 0.5132(3) 0.33701(11) 0.0503(9) Uani 1 1 d . . . . .
C9 C 0.63543(8) 0.5739(2) 0.36520(11) 0.0399(6) Uani 1 1 d . . . . .
C10 C 0.65050(7) 0.56118(19) 0.42345(10) 0.0323(5) Uani 1 1 d . . . . .
H10 H 0.670988 0.601771 0.443939 0.039 Uiso 1 1 calc R U . . .
C11 C 0.55875(9) 0.3769(4) 0.33508(15) 0.0821(15) Uani 1 1 d . . . . .
H11A H 0.567475 0.313496 0.346156 0.123 Uiso 1 1 calc R U . . .
H11B H 0.553745 0.383864 0.293965 0.123 Uiso 1 1 calc R U . . .
H11C H 0.534044 0.389905 0.345377 0.123 Uiso 1 1 calc R U . . .
C12 C 0.54844(17) 0.5487(4) 0.2659(2) 0.0379(12) Uani 0.5 1 d . . P B 1
H12A H 0.546814 0.611045 0.280653 0.057 Uiso 0.5 1 calc R U P B 1
H12B H 0.533866 0.505476 0.283626 0.057 Uiso 0.5 1 calc R U P B 1
H12C H 0.536458 0.548335 0.224701 0.057 Uiso 0.5 1 calc R U P B 1
C12B C 0.55949(16) 0.6010(4) 0.2572(2) 0.0381(12) Uani 0.5 1 d . . P B 2
H12D H 0.538984 0.599919 0.277597 0.057 Uiso 0.5 1 calc R U P B 2
H12E H 0.546672 0.593354 0.216477 0.057 Uiso 0.5 1 calc R U P B 2
H12F H 0.573707 0.660294 0.263980 0.057 Uiso 0.5 1 calc R U P B 2
C13 C 0.65186(10) 0.6468(2) 0.33466(11) 0.0494(8) Uani 1 1 d . . . . .
H13A H 0.664621 0.617374 0.308280 0.074 Uiso 1 1 calc R U . . .
H13B H 0.671726 0.683894 0.362281 0.074 Uiso 1 1 calc R U . . .
H13C H 0.629962 0.686722 0.313426 0.074 Uiso 1 1 calc R U . . .
C14 C 0.71055(10) 0.11655(18) 0.52572(13) 0.0446(7) Uani 1 1 d . . . . .
H14A H 0.691648 0.122073 0.487746 0.067 Uiso 1 1 calc R U . . .
H14B H 0.697831 0.082582 0.550511 0.067 Uiso 1 1 calc R U . . .
H14C H 0.734530 0.083202 0.523225 0.067 Uiso 1 1 calc R U . . .
C15 C 0.79075(10) 0.10539(19) 0.64091(13) 0.0478(7) Uani 1 1 d . . . . .
H15A H 0.796736 0.144020 0.675058 0.072 Uiso 1 1 calc R U . . .
H15B H 0.811497 0.057857 0.645394 0.072 Uiso 1 1 calc R U . . .
H15C H 0.764560 0.075768 0.635292 0.072 Uiso 1 1 calc R U . . .
C16 C 0.81488(7) 0.34091(18) 0.63817(11) 0.0336(5) Uani 1 1 d . . . . .
H16A H 0.815692 0.403101 0.654235 0.050 Uiso 1 1 calc R U . . .
H16B H 0.832371 0.338466 0.613150 0.050 Uiso 1 1 calc R U . . .
H16C H 0.824132 0.295962 0.668951 0.050 Uiso 1 1 calc R U . . .
C17 C 0.60563(6) 0.80465(15) 0.41531(9) 0.0242(4) Uani 1 1 d . . . . .
H17A H 0.588166 0.858666 0.404159 0.036 Uiso 1 1 calc R U . . .
H17B H 0.589147 0.749121 0.413313 0.036 Uiso 1 1 calc R U . . .
H17C H 0.622420 0.797957 0.389536 0.036 Uiso 1 1 calc R U . . .
C18 C 0.68984(6) 0.91995(15) 0.41852(10) 0.0251(4) Uani 1 1 d . . . . .
H18A H 0.708163 0.962297 0.444610 0.038 Uiso 1 1 calc R U . . .
H18B H 0.662457 0.944397 0.409344 0.038 Uiso 1 1 calc R U . . .
H18C H 0.697965 0.913882 0.383592 0.038 Uiso 1 1 calc R U . . .
C19 C 0.74139(6) 0.85308(16) 0.55852(10) 0.0263(4) Uani 1 1 d . . . . .
H19A H 0.747787 0.899409 0.533309 0.039 Uiso 1 1 calc R U . . .
H19B H 0.753895 0.794079 0.553770 0.039 Uiso 1 1 calc R U . . .
H19C H 0.751657 0.873654 0.598014 0.039 Uiso 1 1 calc R U . . .
C20 C 0.52816(7) 1.11733(17) 0.59168(11) 0.0325(5) Uani 1 1 d . . . . .
H20A H 0.502842 1.086739 0.572240 0.049 Uiso 1 1 calc R U . . .
H20B H 0.543039 1.131173 0.564205 0.049 Uiso 1 1 calc R U . . .
H20C H 0.522539 1.174927 0.608961 0.049 Uiso 1 1 calc R U . . .
C21 C 0.57731(19) 1.2412(4) 0.6908(3) 0.0454(13) Uani 0.5 1 d . . P A 1
H21A H 0.573897 1.235056 0.649914 0.068 Uiso 0.5 1 calc R U P A 1
H21B H 0.605856 1.236406 0.711359 0.068 Uiso 0.5 1 calc R U P A 1
H21C H 0.567049 1.301346 0.698485 0.068 Uiso 0.5 1 calc R U P A 1
C21B C 0.51010(17) 1.1653(4) 0.7165(3) 0.0527(16) Uani 0.5 1 d . . P A -2
H21D H 0.491523 1.143767 0.680875 0.079 Uiso 0.5 1 calc R U P A -2
H21E H 0.504474 1.230178 0.722731 0.079 Uiso 0.5 1 calc R U P A -2
H21F H 0.506673 1.127814 0.748068 0.079 Uiso 0.5 1 calc R U P A -2
C22 C 0.59827(10) 1.0464(2) 0.79760(11) 0.0468(7) Uani 1 1 d . . . . .
H22A H 0.612785 0.994947 0.820347 0.070 Uiso 1 1 calc R U . . .
H22B H 0.573984 1.059680 0.808943 0.070 Uiso 1 1 calc R U . . .
H22C H 0.615484 1.101225 0.803826 0.070 Uiso 1 1 calc R U . . .
C25 C 0.65287(8) 0.27562(18) 0.50129(12) 0.0370(6) Uani 1 1 d . . . . .
H25A H 0.653240 0.278902 0.461179 0.044 Uiso 1 1 calc R U . . .
H25B H 0.641995 0.214529 0.507446 0.044 Uiso 1 1 calc R U . . .
C26 C 0.69502(7) 0.28469(16) 0.53939(10) 0.0301(5) Uani 1 1 d . . . . .
C27 C 0.72231(8) 0.21161(16) 0.54984(11) 0.0328(5) Uani 1 1 d . . . . .
C28 C 0.76110(8) 0.22996(17) 0.58276(10) 0.0319(5) Uani 1 1 d . . . . .
C29 C 0.77263(7) 0.31823(16) 0.60470(10) 0.0280(5) Uani 1 1 d . . . . .
C30 C 0.74312(7) 0.38484(15) 0.59263(10) 0.0262(4) Uani 1 1 d . . . . .
H30 H 0.749875 0.444972 0.607846 0.031 Uiso 1 1 calc R U . . .
C41 C 0.58786(6) 0.58792(16) 0.64133(9) 0.0253(4) Uani 1 1 d . . . . .
H41A H 0.566652 0.540143 0.634771 0.030 Uiso 1 1 calc R U . . .
H41B H 0.605689 0.579897 0.680375 0.030 Uiso 1 1 calc R U . . .
C42 C 0.53345(6) 0.68543(17) 0.58487(9) 0.0259(4) Uani 1 1 d . . . . .
H42A H 0.510168 0.655966 0.593545 0.031 Uiso 1 1 calc R U . . .
H42B H 0.539228 0.650894 0.553282 0.031 Uiso 1 1 calc R U . . .
C43 C 0.52338(6) 0.78499(17) 0.56707(9) 0.0260(4) Uani 1 1 d . . . . .
H43A H 0.502341 0.786748 0.530197 0.031 Uiso 1 1 calc R U . . .
H43B H 0.512963 0.816793 0.595655 0.031 Uiso 1 1 calc R U . . .
C44 C 0.55552(7) 0.69715(18) 0.68759(9) 0.0292(5) Uani 1 1 d . . . . .
H44A H 0.540556 0.755332 0.683613 0.044 Uiso 1 1 calc R U . . .
H44B H 0.578952 0.700447 0.721022 0.044 Uiso 1 1 calc R U . . .
H44C H 0.538181 0.646071 0.692130 0.044 Uiso 1 1 calc R U . . .
C45 C 0.57069(6) 0.80441(17) 0.51032(9) 0.0239(4) Uani 1 1 d . . . . .
H45A H 0.556243 0.843426 0.477841 0.029 Uiso 1 1 calc R U . . .
H45B H 0.562747 0.739317 0.501015 0.029 Uiso 1 1 calc R U . . .
C46 C 0.61534(6) 0.81464(14) 0.52021(8) 0.0194(4) Uani 1 1 d . . . . .
C47 C 0.63178(6) 0.81714(13) 0.47469(9) 0.0193(4) Uani 1 1 d . . . . .
C48 C 0.67313(6) 0.83079(13) 0.48792(9) 0.0195(4) Uani 1 1 d . . . . .
C49 C 0.69677(6) 0.84099(14) 0.54394(9) 0.0212(4) Uani 1 1 d . . . . .
C50 C 0.67748(6) 0.83360(15) 0.58565(9) 0.0219(4) Uani 1 1 d . . . . .
H50 H 0.693078 0.838148 0.624178 0.026 Uiso 1 1 calc R U . . .
C65 C 0.55525(7) 0.93362(16) 0.56343(9) 0.0270(5) Uani 1 1 d . . . . .
H65A H 0.527328 0.950860 0.542969 0.032 Uiso 1 1 calc R U . . .
H65B H 0.573319 0.963364 0.543928 0.032 Uiso 1 1 calc R U . . .
C66 C 0.56514(6) 0.96801(16) 0.62387(9) 0.0230(4) Uani 1 1 d . . . . .
C67 C 0.55282(6) 1.05468(16) 0.63711(10) 0.0254(4) Uani 1 1 d . . . . .
C68 C 0.56431(7) 1.07985(17) 0.69406(11) 0.0306(5) Uani 1 1 d . . . . .
C69 C 0.58687(7) 1.02068(17) 0.73598(10) 0.0311(5) Uani 1 1 d . . . . .
C70 C 0.59830(7) 0.93763(17) 0.71815(9) 0.0275(5) Uani 1 1 d . . . . .
H70 H 0.614264 0.896998 0.745844 0.033 Uiso 1 1 calc R U . . .
Cl3 Cl 0.51738(2) 0.60094(4) 0.41801(3) 0.03498(13) Uani 1 1 d D . . . .
O31 O 0.49228(6) 0.65231(16) 0.44450(9) 0.0508(5) Uani 1 1 d D U . . .
O32 O 0.55676(5) 0.58974(15) 0.45504(8) 0.0466(5) Uani 1 1 d D U . . .
O33 O 0.50057(8) 0.51833(18) 0.39131(15) 0.0712(11) Uani 0.869(4) 1 d D U P C 1
O33B O 0.5057(5) 0.5173(11) 0.4484(9) 0.068(4) Uani 0.131(4) 1 d D U P C 2
O34 O 0.52206(9) 0.66133(19) 0.37198(11) 0.0571(8) Uani 0.869(4) 1 d D U P C 1
O34B O 0.5046(6) 0.5924(18) 0.3605(6) 0.081(5) Uani 0.131(4) 1 d D U P C 2
Cl4 Cl 0.57705(2) 1.08471(4) 0.43260(3) 0.03615(14) Uani 1 1 d D . . . .
O41 O 0.54627(7) 1.01940(18) 0.41009(13) 0.0741(8) Uani 1 1 d D U . . .
O42 O 0.61207(18) 1.0244(4) 0.4638(5) 0.078(3) Uani 0.507(13) 1 d D U P D 1
O42B O 0.61382(14) 1.0546(5) 0.4323(4) 0.055(2) Uani 0.493(13) 1 d D U P D 2
O43 O 0.5676(5) 1.1332(16) 0.4771(7) 0.047(3) Uani 0.507(13) 1 d D U P D 1
O43B O 0.5758(6) 1.1267(15) 0.4840(6) 0.046(3) Uani 0.493(13) 1 d D U P D 2
O44 O 0.5922(3) 1.1385(5) 0.3958(3) 0.075(3) Uani 0.507(13) 1 d D U P D 1
O44B O 0.5639(3) 1.1623(3) 0.3912(2) 0.058(2) Uani 0.493(13) 1 d D U P D 2


_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
Br1 Co1 2.4186(4) . ?
Br2 Co2 2.4486(3) . ?
Co1 N1 2.1381(18) . ?
Co1 N2 2.177(2) . ?
Co1 N3 2.068(2) . ?
Co1 N4 2.069(2) . ?
Co2 N41 2.1265(19) . ?
Co2 N42 2.1688(17) . ?
Co2 N43 2.0580(17) . ?
Co2 N44 2.0488(19) . ?
O5 C8 1.377(3) . ?
O5 C12 1.441(6) . ?
O5 C12B 1.558(6) . ?
O6 C15 1.433(3) . ?
O6 C28 1.379(3) . ?
O7 C18 1.436(3) . ?
O7 C48 1.374(2) . ?
O8 C21 1.388(15) . ?
O8 C68 1.419(15) . ?
O8B C21B 1.459(18) . ?
O8B C68 1.337(17) . ?
N1 C1 1.487(3) . ?
N1 C2 1.484(3) . ?
N1 C4 1.485(3) . ?
N2 C3 1.480(3) . ?
N2 C5 1.473(4) . ?
N2 C25 1.481(3) . ?
N3 C6 1.346(3) . ?
N3 C10 1.341(3) . ?
N4 C26 1.346(3) . ?
N4 C30 1.343(3) . ?
N41 C41 1.492(3) . ?
N41 C42 1.492(3) . ?
N41 C44 1.490(3) . ?
N42 C43 1.476(3) . ?
N42 C45 1.480(3) . ?
N42 C65 1.472(3) . ?
N43 C46 1.344(3) . ?
N43 C50 1.345(2) . ?
N44 C66 1.345(3) . ?
N44 C70 1.347(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.389(5) . ?
C7 C11 1.514(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.389(3) . ?
C9 C13 1.498(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.508(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.502(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.494(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.500(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.503(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.499(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.504(4) . ?
C26 C27 1.395(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.400(3) . ?
C29 C30 1.377(3) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.509(3) . ?
C46 C47 1.393(3) . ?
C47 C48 1.395(3) . ?
C48 C49 1.396(3) . ?
C49 C50 1.378(3) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.510(3) . ?
C66 C67 1.393(3) . ?
C67 C68 1.390(3) . ?
C68 C69 1.396(3) . ?
C69 C70 1.376(3) . ?
C70 H70 0.9500 . ?
Cl3 O31 1.435(2) . ?
Cl3 O32 1.4217(18) . ?
Cl3 O33 1.408(2) . ?
Cl3 O33B 1.536(12) . ?
Cl3 O34 1.474(2) . ?
Cl3 O34B 1.360(13) . ?
Cl4 O41 1.417(2) . ?
Cl4 O42 1.517(6) . ?
Cl4 O42B 1.353(4) . ?
Cl4 O43 1.413(10) . ?
Cl4 O43B 1.414(10) . ?
Cl4 O44 1.405(4) . ?
Cl4 O44B 1.496(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Br1 99.23(5) . . ?
N1 Co1 N2 82.37(7) . . ?
N2 Co1 Br1 178.05(5) . . ?
N3 Co1 Br1 102.20(6) . . ?
N3 Co1 N1 123.82(7) . . ?
N3 Co1 N2 77.71(9) . . ?
N3 Co1 N4 116.10(8) . . ?
N4 Co1 Br1 100.10(5) . . ?
N4 Co1 N1 110.15(7) . . ?
N4 Co1 N2 78.26(8) . . ?
N41 Co2 Br2 97.94(5) . . ?
N41 Co2 N42 81.55(7) . . ?
N42 Co2 Br2 177.45(5) . . ?
N43 Co2 Br2 101.02(5) . . ?
N43 Co2 N41 127.23(7) . . ?
N43 Co2 N42 77.42(6) . . ?
N44 Co2 Br2 104.39(5) . . ?
N44 Co2 N41 109.97(7) . . ?
N44 Co2 N42 78.11(7) . . ?
N44 Co2 N43 112.07(7) . . ?
C8 O5 C12 108.7(3) . . ?
C8 O5 C12B 116.1(3) . . ?
C28 O6 C15 113.3(2) . . ?
C48 O7 C18 112.61(15) . . ?
C21 O8 C68 116.3(11) . . ?
C68 O8B C21B 121.9(12) . . ?
C1 N1 Co1 109.50(13) . . ?
C2 N1 Co1 108.31(13) . . ?
C2 N1 C1 110.29(18) . . ?
C2 N1 C4 111.1(2) . . ?
C4 N1 Co1 106.66(13) . . ?
C4 N1 C1 110.85(17) . . ?
C3 N2 Co1 105.96(14) . . ?
C3 N2 C25 111.0(2) . . ?
C5 N2 Co1 108.78(17) . . ?
C5 N2 C3 112.6(2) . . ?
C5 N2 C25 110.3(2) . . ?
C25 N2 Co1 107.96(13) . . ?
C6 N3 Co1 118.00(19) . . ?
C10 N3 Co1 123.31(16) . . ?
C10 N3 C6 118.6(2) . . ?
C26 N4 Co1 117.72(16) . . ?
C30 N4 Co1 123.25(15) . . ?
C30 N4 C26 119.0(2) . . ?
C41 N41 Co2 114.92(12) . . ?
C42 N41 Co2 110.18(13) . . ?
C42 N41 C41 110.40(18) . . ?
C44 N41 Co2 104.65(14) . . ?
C44 N41 C41 107.45(17) . . ?
C44 N41 C42 108.91(16) . . ?
C43 N42 Co2 107.08(12) . . ?
C43 N42 C45 112.26(17) . . ?
C45 N42 Co2 107.77(12) . . ?
C65 N42 Co2 107.75(13) . . ?
C65 N42 C43 111.23(17) . . ?
C65 N42 C45 110.53(17) . . ?
C46 N43 Co2 116.14(13) . . ?
C46 N43 C50 118.75(17) . . ?
C50 N43 Co2 124.75(14) . . ?
C66 N44 Co2 117.22(15) . . ?
C66 N44 C70 118.8(2) . . ?
C70 N44 Co2 123.82(15) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C41 113.91(18) . . ?
H1A C1 H1B 107.7 . . ?
C41 C1 H1A 108.8 . . ?
C41 C1 H1B 108.8 . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.41(19) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N2 C3 C2 109.7(2) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
N2 C5 C6 110.39(19) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C6 C5 115.1(2) . . ?
N3 C6 C7 122.6(3) . . ?
C7 C6 C5 122.2(2) . . ?
C6 C7 C11 120.8(3) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 C11 122.1(3) . . ?
O5 C8 C7 119.6(3) . . ?
O5 C8 C9 118.5(3) . . ?
C7 C8 C9 121.8(3) . . ?
C8 C9 C13 122.4(3) . . ?
C10 C9 C8 116.1(3) . . ?
C10 C9 C13 121.5(3) . . ?
N3 C10 C9 123.8(2) . . ?
N3 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C12B H12D 109.5 . . ?
O5 C12B H12E 109.5 . . ?
O5 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8B C21B H21D 109.5 . . ?
O8B C21B H21E 109.5 . . ?
O8B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 109.3 . . ?
N2 C25 H25B 109.3 . . ?
N2 C25 C26 111.78(19) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N4 C26 C25 115.2(2) . . ?
N4 C26 C27 122.0(2) . . ?
C27 C26 C25 122.7(2) . . ?
C26 C27 C14 121.7(2) . . ?
C28 C27 C14 120.9(2) . . ?
C28 C27 C26 117.4(2) . . ?
O6 C28 C27 120.2(2) . . ?
O6 C28 C29 118.1(2) . . ?
C27 C28 C29 121.6(2) . . ?
C28 C29 C16 122.6(2) . . ?
C30 C29 C16 121.2(2) . . ?
C30 C29 C28 116.2(2) . . ?
N4 C30 C29 123.9(2) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N41 C41 C1 111.51(17) . . ?
N41 C41 H41A 109.3 . . ?
N41 C41 H41B 109.3 . . ?
C1 C41 H41A 109.3 . . ?
C1 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N41 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
N41 C42 C43 110.37(18) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N42 C43 C42 109.57(17) . . ?
N42 C43 H43A 109.8 . . ?
N42 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.7 . . ?
N42 C45 H45B 109.7 . . ?
N42 C45 C46 109.73(16) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
N43 C46 C45 116.41(17) . . ?
N43 C46 C47 122.87(18) . . ?
C47 C46 C45 120.71(18) . . ?
C46 C47 C17 120.37(18) . . ?
C46 C47 C48 116.54(18) . . ?
C48 C47 C17 123.09(18) . . ?
O7 C48 C47 119.15(18) . . ?
O7 C48 C49 119.19(18) . . ?
C47 C48 C49 121.62(18) . . ?
C48 C49 C19 121.84(19) . . ?
C50 C49 C19 121.3(2) . . ?
C50 C49 C48 116.73(18) . . ?
N43 C50 C49 123.36(19) . . ?
N43 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
N42 C65 H65A 109.5 . . ?
N42 C65 H65B 109.5 . . ?
N42 C65 C66 110.87(18) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
N44 C66 C65 115.45(19) . . ?
N44 C66 C67 122.7(2) . . ?
C67 C66 C65 121.79(19) . . ?
C66 C67 C20 121.2(2) . . ?
C68 C67 C20 122.0(2) . . ?
C68 C67 C66 116.8(2) . . ?
O8B C68 C67 123.1(8) . . ?
O8B C68 C69 115.0(8) . . ?
C67 C68 O8 118.4(7) . . ?
C67 C68 C69 121.5(2) . . ?
C69 C68 O8 119.8(7) . . ?
C68 C69 C22 121.7(2) . . ?
C70 C69 C22 121.4(2) . . ?
C70 C69 C68 117.0(2) . . ?
N44 C70 C69 123.2(2) . . ?
N44 C70 H70 118.4 . . ?
C69 C70 H70 118.4 . . ?
O31 Cl3 O33B 84.8(8) . . ?
O31 Cl3 O34 104.71(15) . . ?
O32 Cl3 O31 111.58(12) . . ?
O32 Cl3 O33B 86.5(6) . . ?
O32 Cl3 O34 105.24(15) . . ?
O33 Cl3 O31 115.19(16) . . ?
O33 Cl3 O32 113.46(15) . . ?
O33 Cl3 O34 105.53(19) . . ?
O34B Cl3 O31 117.2(9) . . ?
O34B Cl3 O32 128.7(9) . . ?
O34B Cl3 O33B 112.3(14) . . ?
O41 Cl4 O42 102.8(3) . . ?
O41 Cl4 O44B 100.6(3) . . ?
O42B Cl4 O41 113.1(3) . . ?
O42B Cl4 O43B 114.4(8) . . ?
O42B Cl4 O44B 110.1(4) . . ?
O43 Cl4 O41 108.5(9) . . ?
O43 Cl4 O42 103.0(9) . . ?
O43B Cl4 O41 115.0(9) . . ?
O43B Cl4 O44B 101.8(9) . . ?
O44 Cl4 O41 119.9(3) . . ?
O44 Cl4 O42 104.5(4) . . ?
O44 Cl4 O43 115.7(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C41 -179.60(14) . . . . ?
Co1 N1 C2 C3 36.4(3) . . . . ?
Co1 N2 C3 C2 43.1(3) . . . . ?
Co1 N2 C5 C6 34.2(2) . . . . ?
Co1 N2 C25 C26 32.0(3) . . . . ?
Co1 N3 C6 C5 7.0(3) . . . . ?
Co1 N3 C6 C7 -177.3(2) . . . . ?
Co1 N3 C10 C9 176.80(18) . . . . ?
Co1 N4 C26 C25 0.3(3) . . . . ?
Co1 N4 C26 C27 177.16(17) . . . . ?
Co1 N4 C30 C29 -175.70(17) . . . . ?
Co2 N41 C41 C1 -49.3(2) . . . . ?
Co2 N41 C42 C43 -31.75(19) . . . . ?
Co2 N42 C43 C42 -43.82(19) . . . . ?
Co2 N42 C45 C46 -34.6(2) . . . . ?
Co2 N42 C65 C66 -33.49(19) . . . . ?
Co2 N43 C46 C45 9.5(2) . . . . ?
Co2 N43 C46 C47 -169.95(16) . . . . ?
Co2 N43 C50 C49 172.17(16) . . . . ?
Co2 N44 C66 C65 4.1(2) . . . . ?
Co2 N44 C66 C67 -173.14(16) . . . . ?
Co2 N44 C70 C69 174.56(18) . . . . ?
O5 C8 C9 C10 -178.2(2) . . . . ?
O5 C8 C9 C13 -0.1(4) . . . . ?
O6 C28 C29 C16 0.1(3) . . . . ?
O6 C28 C29 C30 178.4(2) . . . . ?
O7 C48 C49 C19 0.6(3) . . . . ?
O7 C48 C49 C50 -175.43(18) . . . . ?
O8 C68 C69 C22 8.5(8) . . . . ?
O8 C68 C69 C70 -171.3(7) . . . . ?
O8B C68 C69 C22 -5.1(8) . . . . ?
O8B C68 C69 C70 175.1(8) . . . . ?
N1 C1 C41 N41 -175.77(17) . . . . ?
N1 C2 C3 N2 -55.0(3) . . . . ?
N2 C5 C6 N3 -28.2(3) . . . . ?
N2 C5 C6 C7 156.1(2) . . . . ?
N2 C25 C26 N4 -22.7(3) . . . . ?
N2 C25 C26 C27 160.4(2) . . . . ?
N3 C6 C7 C8 0.1(4) . . . . ?
N3 C6 C7 C11 179.4(3) . . . . ?
N4 C26 C27 C14 -179.8(2) . . . . ?
N4 C26 C27 C28 -0.7(3) . . . . ?
N41 C42 C43 N42 51.4(2) . . . . ?
N42 C45 C46 N43 18.2(3) . . . . ?
N42 C45 C46 C47 -162.35(19) . . . . ?
N42 C65 C66 N44 21.0(3) . . . . ?
N42 C65 C66 C67 -161.74(19) . . . . ?
N43 C46 C47 C17 176.17(19) . . . . ?
N43 C46 C47 C48 -3.2(3) . . . . ?
N44 C66 C67 C20 178.5(2) . . . . ?
N44 C66 C67 C68 -1.7(3) . . . . ?
C1 N1 C2 C3 156.2(2) . . . . ?
C2 N1 C1 C41 61.3(2) . . . . ?
C3 N2 C5 C6 151.3(2) . . . . ?
C3 N2 C25 C26 -83.7(2) . . . . ?
C4 N1 C1 C41 -62.2(2) . . . . ?
C4 N1 C2 C3 -80.5(3) . . . . ?
C5 N2 C3 C2 -75.7(3) . . . . ?
C5 N2 C25 C26 150.8(2) . . . . ?
C5 C6 C7 C8 175.5(2) . . . . ?
C5 C6 C7 C11 -5.2(4) . . . . ?
C6 N3 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 O5 177.9(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C13 177.7(3) . . . . ?
C8 C9 C10 N3 0.5(4) . . . . ?
C10 N3 C6 C5 -175.8(2) . . . . ?
C10 N3 C6 C7 -0.1(4) . . . . ?
C11 C7 C8 O5 -1.3(4) . . . . ?
C11 C7 C8 C9 -179.1(3) . . . . ?
C12 O5 C8 C7 67.5(4) . . . . ?
C12 O5 C8 C9 -114.7(4) . . . . ?
C12B O5 C8 C7 104.4(4) . . . . ?
C12B O5 C8 C9 -77.8(4) . . . . ?
C13 C9 C10 N3 -177.6(2) . . . . ?
C14 C27 C28 O6 1.9(4) . . . . ?
C14 C27 C28 C29 179.0(2) . . . . ?
C15 O6 C28 C27 -87.3(3) . . . . ?
C15 O6 C28 C29 95.5(3) . . . . ?
C16 C29 C30 N4 176.6(2) . . . . ?
C17 C47 C48 O7 -1.4(3) . . . . ?
C17 C47 C48 C49 -179.13(19) . . . . ?
C18 O7 C48 C47 85.3(2) . . . . ?
C18 O7 C48 C49 -96.9(2) . . . . ?
C19 C49 C50 N43 -178.2(2) . . . . ?
C20 C67 C68 O8 -7.2(8) . . . . ?
C20 C67 C68 O8B 6.9(8) . . . . ?
C20 C67 C68 C69 179.3(2) . . . . ?
C21 O8 C68 C67 -67.0(15) . . . . ?
C21 O8 C68 C69 106.6(12) . . . . ?
C21B O8B C68 C67 72.0(14) . . . . ?
C21B O8B C68 C69 -100.9(14) . . . . ?
C22 C69 C70 N44 178.6(2) . . . . ?
C25 N2 C3 C2 160.1(2) . . . . ?
C25 N2 C5 C6 -84.0(2) . . . . ?
C25 C26 C27 C14 -3.2(4) . . . . ?
C25 C26 C27 C28 175.9(2) . . . . ?
C26 N4 C30 C29 1.0(3) . . . . ?
C26 C27 C28 O6 -177.2(2) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C16 -177.1(2) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 N4 -1.7(3) . . . . ?
C30 N4 C26 C25 -176.6(2) . . . . ?
C30 N4 C26 C27 0.3(3) . . . . ?
C41 N41 C42 C43 -159.76(16) . . . . ?
C42 N41 C41 C1 76.0(2) . . . . ?
C43 N42 C45 C46 -152.23(18) . . . . ?
C43 N42 C65 C66 83.6(2) . . . . ?
C44 N41 C41 C1 -165.32(18) . . . . ?
C44 N41 C42 C43 82.5(2) . . . . ?
C45 N42 C43 C42 74.3(2) . . . . ?
C45 N42 C65 C66 -151.01(17) . . . . ?
C45 C46 C47 C17 -3.3(3) . . . . ?
C45 C46 C47 C48 177.32(19) . . . . ?
C46 N43 C50 C49 -0.6(3) . . . . ?
C46 C47 C48 O7 177.96(17) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C47 C48 C49 C19 178.30(19) . . . . ?
C47 C48 C49 C50 2.3(3) . . . . ?
C48 C49 C50 N43 -2.2(3) . . . . ?
C50 N43 C46 C45 -177.08(19) . . . . ?
C50 N43 C46 C47 3.5(3) . . . . ?
C65 N42 C43 C42 -161.31(17) . . . . ?
C65 N42 C45 C46 82.9(2) . . . . ?
C65 C66 C67 C20 1.4(3) . . . . ?
C65 C66 C67 C68 -178.8(2) . . . . ?
C66 N44 C70 C69 -0.4(3) . . . . ?
C66 C67 C68 O8 173.0(7) . . . . ?
C66 C67 C68 O8B -173.0(8) . . . . ?
C66 C67 C68 C69 -0.5(3) . . . . ?
C67 C68 C69 C22 -178.1(2) . . . . ?
C67 C68 C69 C70 2.1(4) . . . . ?
C68 C69 C70 N44 -1.6(4) . . . . ?
C70 N44 C66 C65 179.42(19) . . . . ?
C70 N44 C66 C67 2.2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 428 electrons were 
found in a volume of 1992Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH4O], 2.5[CH4O] per Formula Unit 
which account for 432 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.378 0.750 67.2 16.4 '1 MeOH'
2 0.000 0.622 0.250 67.2 16.4 '1 MeOH'
3 0.250 -0.086 0.250 430.9 91.4 '5 MeOH'
4 0.250 -0.643 0.750 430.9 87.8 '5 MeOH'
5 0.500 0.122 0.250 67.2 16.4 '1 MeOH'
6 0.500 0.878 0.750 67.2 16.4 '1 MeOH'
7 0.750 -0.143 0.750 430.9 87.8 '5 MeOH'
8 0.750 -0.586 0.250 430.9 91.4 '5 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_g2774
_database_code_depnum_ccdc_archive 'CCDC 2341027'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H67 Co2 N8 O5, 3(Cl O4), C2 H3 N, 2[C2H3N]'
_chemical_formula_sum            'C50 H76 Cl3 Co2 N11 O17'
_chemical_formula_weight         1327.42
_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'
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'
H H 0.0000 0.0000 '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                   12.1162(16)
_cell_length_b                   38.977(5)
_cell_length_c                   12.8849(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.902(2)
_cell_angle_gamma                90
_cell_volume                     6070.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.912
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0535 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.9212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0250
0.00 1.00 0.00 0.0150
1.00 0.00 0.00 0.1970
-1.00 0.00 0.00 0.2250
0.00 0.00 -1.00 0.1080
0.00 0.00 1.00 0.0730

_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            114260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_min         1.668
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13451
_reflns_number_total             17790
_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       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         17790
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.022
_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)+(0.0384P)²+4.3353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          
;
Electron density, that could approximately be assigned to 3 MeCN solvent
molecules was found in the asymmetric unit during the early stages of structure
refinement. 2 MeCN molecules, however, suffered from strong disorder and could
not be refined properly. Thus, they were removed from the coordinate set. The 
scattering power of the resulting void was determined using OLEX mask (a BYPASS
implementation) routine, which finds approx. 42 electrons per asymmetric unit
in the solvent region. This covers approximately the electron count
of the originally found disordered solvent molecules ( 44 electrons), which
are therefore included in the given sum and moiety formula.
As a consequence derived quantities like mu, rho etc. correspond to the number
of originally found solvent molecules and not to the composition, which can be
calculated from the atom list.
For refinement the structure factor contribution from the unassigned electron 
density (.fab file) is added to that of the refined structure model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O21 \\sim Cl2-O21B \\sim Cl2-O24B \\sim Cl2-O22 \\sim Cl2-O22B \\sim
Cl2-O23B \\sim Cl2-O23 \\sim Cl2-
 O24
 with sigma of 0.02
 Cl1-O14 \\sim Cl1-O14B \\sim Cl1-O12B \\sim Cl1-O12 \\sim Cl1-O13B \\sim
Cl1-O13 \\sim Cl1-O11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O21B \\sim O22B \\sim O23B
\\sim O24B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Cl1 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O12B \\sim O13B \\sim O14B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O21B)=Sof(O22B)=Sof(O23B)=Sof(O24B)=1-FVAR(1)
 Sof(O21)=Sof(O22)=Sof(O23)=Sof(O24)=FVAR(1)
 Sof(O12B)=Sof(O13B)=Sof(O14B)=1-FVAR(2)
 Sof(O12)=Sof(O13)=Sof(O14)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C2S(H2SA,H2SB,
 H2SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.60067(2) 0.34519(2) 0.19813(2) 0.01517(5) Uani 1 1 d . . . . .
Co2 Co 0.84450(2) 0.37119(2) 0.36289(2) 0.01652(5) Uani 1 1 d . . . . .
O3 O 0.70080(10) 0.37573(3) 0.28299(9) 0.0181(2) Uani 1 1 d . . . . .
H3 H 0.674(2) 0.3935(7) 0.2944(19) 0.036(7) Uiso 1 1 d . . . . .
O5 O 0.27443(13) 0.30032(4) 0.52178(11) 0.0370(4) Uani 1 1 d . . . . .
O6 O 0.38432(13) 0.42426(4) -0.17644(11) 0.0329(3) Uani 1 1 d . . . . .
O7 O 0.82384(16) 0.42907(4) 0.80649(11) 0.0434(4) Uani 1 1 d . . . . .
O8 O 1.14633(14) 0.44793(5) 0.06986(13) 0.0469(4) Uani 1 1 d . . . . .
N1 N 0.72552(12) 0.31440(4) 0.13413(11) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.49373(12) 0.30647(4) 0.11894(11) 0.0163(3) Uani 1 1 d . . . . .
N3 N 0.48849(12) 0.33329(4) 0.30729(11) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.52929(12) 0.37310(4) 0.07738(11) 0.0181(3) Uani 1 1 d . . . . .
N41 N 0.83117(12) 0.31804(4) 0.40346(11) 0.0196(3) Uani 1 1 d . . . . .
N42 N 1.01255(13) 0.36396(4) 0.43539(12) 0.0235(3) Uani 1 1 d . . . . .
N43 N 0.83445(13) 0.39626(4) 0.50263(12) 0.0223(3) Uani 1 1 d . . . . .
N44 N 0.94475(12) 0.39628(4) 0.26308(11) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.81841(14) 0.30701(5) 0.21255(13) 0.0193(3) Uani 1 1 d . . . . .
H1A H 0.866763 0.327438 0.220769 0.023 Uiso 1 1 calc R U . . .
H1B H 0.863181 0.287828 0.187605 0.023 Uiso 1 1 calc R U . . .
C2 C 0.67553(15) 0.28154(5) 0.09617(14) 0.0198(3) Uani 1 1 d . . . . .
H2A H 0.671482 0.265436 0.155208 0.024 Uiso 1 1 calc R U . . .
H2B H 0.722781 0.271044 0.045056 0.024 Uiso 1 1 calc R U . . .
C3 C 0.56052(15) 0.28746(5) 0.04571(13) 0.0192(3) Uani 1 1 d . . . . .
H3A H 0.565143 0.300818 -0.019196 0.023 Uiso 1 1 calc R U . . .
H3B H 0.524973 0.265164 0.027791 0.023 Uiso 1 1 calc R U . . .
C4 C 0.77049(15) 0.33339(5) 0.04585(14) 0.0215(4) Uani 1 1 d . . . . .
H4A H 0.798133 0.355815 0.070187 0.032 Uiso 1 1 calc R U . . .
H4B H 0.711761 0.336618 -0.009422 0.032 Uiso 1 1 calc R U . . .
H4C H 0.831124 0.320208 0.018758 0.032 Uiso 1 1 calc R U . . .
C5 C 0.45086(15) 0.28345(4) 0.19810(13) 0.0188(3) Uani 1 1 d . . . . .
H5A H 0.504381 0.264686 0.214185 0.023 Uiso 1 1 calc R U . . .
H5B H 0.380184 0.273096 0.170646 0.023 Uiso 1 1 calc R U . . .
C6 C 0.43267(14) 0.30346(5) 0.29607(13) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.36432(15) 0.29125(5) 0.37035(13) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.34974(15) 0.31222(5) 0.45692(14) 0.0233(4) Uani 1 1 d . . . . .
C9 C 0.40402(15) 0.34378(5) 0.46840(14) 0.0234(4) Uani 1 1 d . . . . .
C10 C 0.47291(15) 0.35264(5) 0.39165(14) 0.0219(4) Uani 1 1 d . . . . .
H10 H 0.511860 0.373750 0.398806 0.026 Uiso 1 1 calc R U . . .
C11 C 0.30910(18) 0.25671(5) 0.35825(15) 0.0300(4) Uani 1 1 d . . . . .
H11A H 0.362937 0.239705 0.337456 0.045 Uiso 1 1 calc R U . . .
H11B H 0.247697 0.258111 0.304838 0.045 Uiso 1 1 calc R U . . .
H11C H 0.280733 0.249844 0.424596 0.045 Uiso 1 1 calc R U . . .
C12 C 0.29343(18) 0.30237(7) 0.63233(15) 0.0351(5) Uani 1 1 d . . . . .
H12A H 0.259537 0.282545 0.664474 0.053 Uiso 1 1 calc R U . . .
H12B H 0.260577 0.323534 0.657348 0.053 Uiso 1 1 calc R U . . .
H12C H 0.373216 0.302433 0.650945 0.053 Uiso 1 1 calc R U . . .
C13 C 0.38944(19) 0.36889(6) 0.55587(16) 0.0331(5) Uani 1 1 d . . . . .
H13A H 0.418340 0.391371 0.537140 0.050 Uiso 1 1 calc R U . . .
H13B H 0.429870 0.360619 0.619460 0.050 Uiso 1 1 calc R U . . .
H13C H 0.310672 0.370939 0.567714 0.050 Uiso 1 1 calc R U . . .
C14 C 0.29084(18) 0.35988(6) -0.12221(16) 0.0314(4) Uani 1 1 d . . . . .
H14A H 0.229178 0.357723 -0.077213 0.047 Uiso 1 1 calc R U . . .
H14B H 0.311624 0.337096 -0.146437 0.047 Uiso 1 1 calc R U . . .
H14C H 0.268305 0.374330 -0.182204 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3037(2) 0.44958(6) -0.1550(2) 0.0423(6) Uani 1 1 d . . . . .
H15A H 0.338202 0.467300 -0.109546 0.063 Uiso 1 1 calc R U . . .
H15B H 0.243185 0.438751 -0.120288 0.063 Uiso 1 1 calc R U . . .
H15C H 0.274507 0.460069 -0.220285 0.063 Uiso 1 1 calc R U . . .
C16 C 0.56737(19) 0.45736(5) -0.05771(16) 0.0294(4) Uani 1 1 d . . . . .
H16A H 0.644622 0.454616 -0.074284 0.044 Uiso 1 1 calc R U . . .
H16B H 0.563745 0.472582 0.002489 0.044 Uiso 1 1 calc R U . . .
H16C H 0.524601 0.467326 -0.117595 0.044 Uiso 1 1 calc R U . . .
C17 C 1.0371(2) 0.42140(6) 0.72598(17) 0.0377(5) Uani 1 1 d . . . . .
H17A H 1.068912 0.399959 0.754218 0.056 Uiso 1 1 calc R U . . .
H17B H 1.022529 0.436929 0.783284 0.056 Uiso 1 1 calc R U . . .
H17C H 1.089267 0.432251 0.681226 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8228(3) 0.39995(7) 0.87574(19) 0.0645(9) Uani 1 1 d . . . . .
H18A H 0.811187 0.407886 0.946350 0.097 Uiso 1 1 calc R U . . .
H18B H 0.893665 0.387845 0.875708 0.097 Uiso 1 1 calc R U . . .
H18C H 0.762748 0.384361 0.852163 0.097 Uiso 1 1 calc R U . . .
C19 C 0.6190(2) 0.42080(9) 0.6877(2) 0.0597(9) Uani 1 1 d . . . . .
H19A H 0.596073 0.400222 0.724321 0.090 Uiso 1 1 calc R U . . .
H19B H 0.563947 0.426103 0.630675 0.090 Uiso 1 1 calc R U . . .
H19C H 0.624912 0.440155 0.736302 0.090 Uiso 1 1 calc R U . . .
C20 C 1.24652(18) 0.39498(7) 0.2082(2) 0.0437(6) Uani 1 1 d . . . . .
H20A H 1.288059 0.406765 0.265564 0.066 Uiso 1 1 calc R U . . .
H20B H 1.277525 0.401012 0.142311 0.066 Uiso 1 1 calc R U . . .
H20C H 1.251742 0.370116 0.218804 0.066 Uiso 1 1 calc R U . . .
C21 C 1.2236(3) 0.47201(9) 0.1188(3) 0.0696(10) Uani 1 1 d . . . . .
H21A H 1.183400 0.488971 0.157812 0.104 Uiso 1 1 calc R U . . .
H21B H 1.263616 0.483683 0.065442 0.104 Uiso 1 1 calc R U . . .
H21C H 1.276343 0.459746 0.166459 0.104 Uiso 1 1 calc R U . . .
C22 C 0.9189(2) 0.46518(6) 0.05754(18) 0.0410(6) Uani 1 1 d . . . . .
H22A H 0.937698 0.460547 -0.013916 0.061 Uiso 1 1 calc R U . . .
H22B H 0.948625 0.487610 0.079622 0.061 Uiso 1 1 calc R U . . .
H22C H 0.838344 0.465242 0.060573 0.061 Uiso 1 1 calc R U . . .
C25 C 0.40248(14) 0.32529(4) 0.06213(13) 0.0185(3) Uani 1 1 d . . . . .
H25A H 0.342211 0.329175 0.108950 0.022 Uiso 1 1 calc R U . . .
H25B H 0.372483 0.311262 0.002656 0.022 Uiso 1 1 calc R U . . .
C26 C 0.44148(14) 0.35927(4) 0.02275(13) 0.0173(3) Uani 1 1 d . . . . .
C27 C 0.38822(15) 0.37601(5) -0.06198(14) 0.0213(4) Uani 1 1 d . . . . .
C28 C 0.42969(16) 0.40803(5) -0.08904(14) 0.0231(4) Uani 1 1 d . . . . .
C29 C 0.51987(16) 0.42281(5) -0.03270(14) 0.0217(4) Uani 1 1 d . . . . .
C30 C 0.56630(15) 0.40396(5) 0.04958(14) 0.0199(3) Uani 1 1 d . . . . .
H30 H 0.628179 0.413387 0.088931 0.024 Uiso 1 1 calc R U . . .
C41 C 0.77588(15) 0.29756(5) 0.31790(13) 0.0192(3) Uani 1 1 d . . . . .
H41A H 0.695078 0.301564 0.315850 0.023 Uiso 1 1 calc R U . . .
H41B H 0.789310 0.272861 0.331552 0.023 Uiso 1 1 calc R U . . .
C42 C 0.94540(16) 0.30477(5) 0.42682(15) 0.0255(4) Uani 1 1 d . . . . .
H42A H 0.980328 0.300168 0.360968 0.031 Uiso 1 1 calc R U . . .
H42B H 0.942384 0.282925 0.465741 0.031 Uiso 1 1 calc R U . . .
C43 C 1.01414(17) 0.33067(5) 0.49076(16) 0.0292(4) Uani 1 1 d . . . . .
H43A H 0.983696 0.333564 0.559597 0.035 Uiso 1 1 calc R U . . .
H43B H 1.091227 0.322341 0.501886 0.035 Uiso 1 1 calc R U . . .
C44 C 0.76553(18) 0.31443(5) 0.49637(15) 0.0281(4) Uani 1 1 d . . . . .
H44A H 0.692047 0.324516 0.481524 0.042 Uiso 1 1 calc R U . . .
H44B H 0.803436 0.326347 0.555548 0.042 Uiso 1 1 calc R U . . .
H44C H 0.757866 0.290068 0.513204 0.042 Uiso 1 1 calc R U . . .
C45 C 1.03315(16) 0.39264(5) 0.50924(16) 0.0279(4) Uani 1 1 d . . . . .
H45A H 1.058195 0.413037 0.471544 0.033 Uiso 1 1 calc R U . . .
H45B H 1.092387 0.386184 0.562355 0.033 Uiso 1 1 calc R U . . .
C46 C 0.92898(16) 0.40122(5) 0.56174(14) 0.0241(4) Uani 1 1 d . . . . .
C47 C 0.93011(18) 0.41380(5) 0.66309(15) 0.0279(4) Uani 1 1 d . . . . .
C48 C 0.8282(2) 0.41885(6) 0.70415(15) 0.0340(5) Uani 1 1 d . . . . .
C49 C 0.72921(19) 0.41453(6) 0.64453(17) 0.0372(5) Uani 1 1 d . . . . .
C50 C 0.73769(17) 0.40371(6) 0.54286(16) 0.0299(4) Uani 1 1 d . . . . .
H50 H 0.671639 0.401434 0.499272 0.036 Uiso 1 1 calc R U . . .
C65 C 1.09234(16) 0.36483(5) 0.35352(16) 0.0271(4) Uani 1 1 d . . . . .
H65A H 1.098412 0.341734 0.322449 0.033 Uiso 1 1 calc R U . . .
H65B H 1.166272 0.371549 0.384315 0.033 Uiso 1 1 calc R U . . .
C66 C 1.05395(15) 0.39024(5) 0.27040(14) 0.0229(4) Uani 1 1 d . . . . .
C67 C 1.12650(16) 0.40583(6) 0.20492(16) 0.0289(4) Uani 1 1 d . . . . .
C68 C 1.08201(18) 0.43041(6) 0.13593(16) 0.0327(5) Uani 1 1 d . . . . .
C69 C 0.96820(17) 0.43786(6) 0.12848(15) 0.0291(4) Uani 1 1 d . . . . .
C70 C 0.90334(16) 0.41922(5) 0.19194(14) 0.0239(4) Uani 1 1 d . . . . .
H70 H 0.825558 0.422667 0.185334 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58040(5) 0.46510(2) 0.27501(4) 0.03419(12) Uani 1 1 d D U . . .
O11 O 0.66878(16) 0.46406(5) 0.20526(15) 0.0517(5) Uani 1 1 d D U . . .
O12 O 0.5597(9) 0.4324(2) 0.3210(9) 0.054(2) Uani 0.412(16) 1 d D U P A 1
O13 O 0.4897(9) 0.4756(3) 0.2160(9) 0.069(3) Uani 0.412(16) 1 d D U P A 1
O14 O 0.6113(9) 0.4888(3) 0.3589(9) 0.070(3) Uani 0.412(16) 1 d D U P A 1
O12B O 0.6028(7) 0.43897(14) 0.3493(4) 0.0475(14) Uani 0.588(16) 1 d D U P A 2
O13B O 0.4767(5) 0.4590(3) 0.2171(6) 0.073(2) Uani 0.588(16) 1 d D U P A 2
O14B O 0.5758(7) 0.49800(11) 0.3237(5) 0.0595(16) Uani 0.588(16) 1 d D U P A 2
Cl2 Cl 1.09073(4) 0.29161(2) 0.10204(4) 0.02552(10) Uani 1 1 d D U . . .
O21 O 1.0021(4) 0.26871(14) 0.0708(4) 0.0403(12) Uani 0.842(6) 1 d D U P B 1
O22 O 1.0734(4) 0.32489(11) 0.0644(4) 0.0906(16) Uani 0.842(6) 1 d D U P B 1
O23 O 1.0933(2) 0.29192(7) 0.21476(16) 0.0534(7) Uani 0.842(6) 1 d D U P B 1
O24 O 1.19167(17) 0.27707(8) 0.0735(2) 0.0530(8) Uani 0.842(6) 1 d D U P B 1
O21B O 0.997(2) 0.2760(7) 0.049(2) 0.037(5) Uani 0.158(6) 1 d D U P B 2
O22B O 1.0446(13) 0.3261(3) 0.0910(13) 0.028(3) Uani 0.158(6) 1 d D U P B 2
O23B O 1.1602(14) 0.2948(4) 0.1931(9) 0.061(4) Uani 0.158(6) 1 d D U P B 2
O24B O 1.1657(9) 0.2923(4) 0.0154(11) 0.044(3) Uani 0.158(6) 1 d D U P B 2
Cl3 Cl 0.62381(4) 0.30867(2) 0.75216(3) 0.02322(9) Uani 1 1 d . . . . .
O31 O 0.57909(12) 0.29855(4) 0.65012(10) 0.0304(3) Uani 1 1 d . . . . .
O32 O 0.72133(15) 0.32911(5) 0.74271(13) 0.0459(4) Uani 1 1 d . . . . .
O33 O 0.65274(13) 0.27831(4) 0.81229(11) 0.0322(3) Uani 1 1 d . . . . .
O34 O 0.54284(15) 0.32797(5) 0.80359(12) 0.0476(5) Uani 1 1 d . . . . .
N1S N 1.05649(19) 0.33691(6) 0.75017(16) 0.0457(5) Uani 1 1 d . . . . .
C2S C 0.9581(2) 0.28180(6) 0.80677(19) 0.0411(5) Uani 1 1 d . . . . .
H2SA H 0.980599 0.262631 0.763720 0.062 Uiso 1 1 calc R U . . .
H2SB H 0.877815 0.284877 0.797132 0.062 Uiso 1 1 calc R U . . .
H2SC H 0.978862 0.276865 0.880097 0.062 Uiso 1 1 calc R U . . .
C1S C 1.01312(18) 0.31293(6) 0.77620(15) 0.0300(4) 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 O3 1.9756(13) . ?
Co1 N1 2.1398(14) . ?
Co1 N2 2.1952(15) . ?
Co1 N3 2.0739(14) . ?
Co1 N4 2.0419(15) . ?
Co2 O3 1.9694(13) . ?
Co2 N41 2.1456(15) . ?
Co2 N42 2.1998(16) . ?
Co2 N43 2.0595(15) . ?
Co2 N44 2.0731(15) . ?
O3 H3 0.78(3) . ?
O5 C8 1.360(2) . ?
O5 C12 1.430(2) . ?
O6 C15 1.429(3) . ?
O6 C28 1.374(2) . ?
O7 C18 1.444(3) . ?
O7 C48 1.382(2) . ?
O8 C21 1.440(3) . ?
O8 C68 1.374(2) . ?
N1 C1 1.489(2) . ?
N1 C2 1.485(2) . ?
N1 C4 1.491(2) . ?
N2 C3 1.483(2) . ?
N2 C5 1.479(2) . ?
N2 C25 1.479(2) . ?
N3 C6 1.348(2) . ?
N3 C10 1.347(2) . ?
N4 C26 1.348(2) . ?
N4 C30 1.341(2) . ?
N41 C41 1.483(2) . ?
N41 C42 1.489(2) . ?
N41 C44 1.488(2) . ?
N42 C43 1.480(2) . ?
N42 C45 1.478(2) . ?
N42 C65 1.479(3) . ?
N43 C46 1.346(2) . ?
N43 C50 1.345(2) . ?
N44 C66 1.341(2) . ?
N44 C70 1.352(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.529(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.404(3) . ?
C7 C11 1.507(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.381(3) . ?
C9 C13 1.512(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.505(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.508(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.511(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.501(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.512(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.501(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.506(2) . ?
C26 C27 1.392(2) . ?
C27 C28 1.398(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.378(2) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.509(3) . ?
C46 C47 1.394(3) . ?
C47 C48 1.390(3) . ?
C48 C49 1.389(3) . ?
C49 C50 1.387(3) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.509(3) . ?
C66 C67 1.398(3) . ?
C67 C68 1.391(3) . ?
C68 C69 1.406(3) . ?
C69 C70 1.379(3) . ?
C70 H70 0.9500 . ?
Cl1 O11 1.4446(18) . ?
Cl1 O12 1.436(7) . ?
Cl1 O13 1.356(8) . ?
Cl1 O14 1.452(6) . ?
Cl1 O12B 1.411(5) . ?
Cl1 O13B 1.436(6) . ?
Cl1 O14B 1.430(5) . ?
Cl2 O21 1.433(4) . ?
Cl2 O22 1.395(4) . ?
Cl2 O23 1.451(2) . ?
Cl2 O24 1.419(2) . ?
Cl2 O21B 1.427(13) . ?
Cl2 O22B 1.459(12) . ?
Cl2 O23B 1.402(10) . ?
Cl2 O24B 1.487(9) . ?
Cl3 O31 1.4424(14) . ?
Cl3 O32 1.4372(17) . ?
Cl3 O33 1.4444(15) . ?
Cl3 O34 1.4340(15) . ?
N1S C1S 1.134(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S C1S 1.452(3) . ?

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
O3 Co1 N1 97.33(6) . . ?
O3 Co1 N2 172.89(5) . . ?
O3 Co1 N3 99.53(6) . . ?
O3 Co1 N4 108.24(6) . . ?
N1 Co1 N2 81.11(5) . . ?
N3 Co1 N1 130.46(6) . . ?
N3 Co1 N2 76.59(6) . . ?
N4 Co1 N1 106.20(6) . . ?
N4 Co1 N2 78.82(6) . . ?
N4 Co1 N3 111.89(6) . . ?
O3 Co2 N41 97.79(6) . . ?
O3 Co2 N42 173.37(6) . . ?
O3 Co2 N43 108.16(6) . . ?
O3 Co2 N44 99.66(6) . . ?
N41 Co2 N42 81.70(6) . . ?
N43 Co2 N41 103.60(6) . . ?
N43 Co2 N42 78.32(6) . . ?
N43 Co2 N44 112.99(6) . . ?
N44 Co2 N41 131.58(6) . . ?
N44 Co2 N42 76.08(6) . . ?
Co1 O3 H3 113.3(19) . . ?
Co2 O3 Co1 136.30(7) . . ?
Co2 O3 H3 109.8(19) . . ?
C8 O5 C12 121.59(17) . . ?
C28 O6 C15 113.58(16) . . ?
C48 O7 C18 111.43(18) . . ?
C68 O8 C21 115.57(19) . . ?
C1 N1 Co1 111.63(10) . . ?
C1 N1 C4 108.38(13) . . ?
C2 N1 Co1 109.11(10) . . ?
C2 N1 C1 109.22(13) . . ?
C2 N1 C4 109.80(13) . . ?
C4 N1 Co1 108.68(10) . . ?
C3 N2 Co1 108.00(10) . . ?
C5 N2 Co1 108.69(10) . . ?
C5 N2 C3 111.61(13) . . ?
C5 N2 C25 110.88(13) . . ?
C25 N2 Co1 106.67(10) . . ?
C25 N2 C3 110.79(13) . . ?
C6 N3 Co1 117.88(11) . . ?
C10 N3 Co1 123.80(13) . . ?
C10 N3 C6 118.21(15) . . ?
C26 N4 Co1 117.60(12) . . ?
C30 N4 Co1 123.33(12) . . ?
C30 N4 C26 119.07(15) . . ?
C41 N41 Co2 112.10(10) . . ?
C41 N41 C42 109.26(14) . . ?
C41 N41 C44 107.94(14) . . ?
C42 N41 Co2 107.48(11) . . ?
C44 N41 Co2 109.89(11) . . ?
C44 N41 C42 110.17(15) . . ?
C43 N42 Co2 107.36(12) . . ?
C45 N42 Co2 106.70(11) . . ?
C45 N42 C43 110.89(15) . . ?
C45 N42 C65 110.60(16) . . ?
C65 N42 Co2 108.98(11) . . ?
C65 N42 C43 112.10(15) . . ?
C46 N43 Co2 117.67(13) . . ?
C50 N43 Co2 122.96(13) . . ?
C50 N43 C46 118.78(17) . . ?
C66 N44 Co2 119.38(13) . . ?
C66 N44 C70 118.85(16) . . ?
C70 N44 Co2 121.76(12) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C41 111.36(14) . . ?
H1A C1 H1B 108.0 . . ?
C41 C1 H1A 109.4 . . ?
C41 C1 H1B 109.4 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.65(14) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N2 C3 C2 109.20(14) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
N2 C5 C6 109.92(14) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N3 C6 C5 115.70(15) . . ?
N3 C6 C7 122.63(16) . . ?
C7 C6 C5 121.65(16) . . ?
C6 C7 C8 117.40(17) . . ?
C6 C7 C11 121.03(16) . . ?
C8 C7 C11 121.57(16) . . ?
O5 C8 C7 114.55(17) . . ?
O5 C8 C9 124.44(17) . . ?
C9 C8 C7 120.85(16) . . ?
C8 C9 C13 124.77(17) . . ?
C10 C9 C8 116.56(17) . . ?
C10 C9 C13 118.63(18) . . ?
N3 C10 C9 124.26(18) . . ?
N3 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 109.4 . . ?
N2 C25 H25B 109.4 . . ?
N2 C25 C26 111.22(14) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N4 C26 C25 115.51(15) . . ?
N4 C26 C27 121.97(16) . . ?
C27 C26 C25 122.48(16) . . ?
C26 C27 C14 120.93(17) . . ?
C26 C27 C28 117.29(16) . . ?
C28 C27 C14 121.78(17) . . ?
O6 C28 C27 119.01(17) . . ?
O6 C28 C29 119.48(17) . . ?
C29 C28 C27 121.41(16) . . ?
C28 C29 C16 123.69(17) . . ?
C30 C29 C16 119.92(17) . . ?
C30 C29 C28 116.39(17) . . ?
N4 C30 C29 123.87(17) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N41 C41 C1 111.57(14) . . ?
N41 C41 H41A 109.3 . . ?
N41 C41 H41B 109.3 . . ?
C1 C41 H41A 109.3 . . ?
C1 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N41 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
N41 C42 C43 110.32(15) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N42 C43 C42 109.47(15) . . ?
N42 C43 H43A 109.8 . . ?
N42 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.6 . . ?
N42 C45 H45B 109.6 . . ?
N42 C45 C46 110.26(16) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
N43 C46 C45 114.83(16) . . ?
N43 C46 C47 122.31(19) . . ?
C47 C46 C45 122.85(18) . . ?
C46 C47 C17 121.7(2) . . ?
C48 C47 C17 121.35(19) . . ?
C48 C47 C46 116.99(19) . . ?
O7 C48 C47 119.8(2) . . ?
O7 C48 C49 118.4(2) . . ?
C49 C48 C47 121.87(18) . . ?
C48 C49 C19 122.1(2) . . ?
C50 C49 C19 121.6(2) . . ?
C50 C49 C48 116.3(2) . . ?
N43 C50 C49 123.5(2) . . ?
N43 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
N42 C65 H65A 109.7 . . ?
N42 C65 H65B 109.7 . . ?
N42 C65 C66 109.66(15) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
N44 C66 C65 114.85(16) . . ?
N44 C66 C67 122.63(18) . . ?
C67 C66 C65 122.51(17) . . ?
C66 C67 C20 120.3(2) . . ?
C68 C67 C20 122.74(19) . . ?
C68 C67 C66 116.93(18) . . ?
O8 C68 C67 121.8(2) . . ?
O8 C68 C69 116.7(2) . . ?
C67 C68 C69 121.44(18) . . ?
C68 C69 C22 122.38(18) . . ?
C70 C69 C22 121.07(19) . . ?
C70 C69 C68 116.53(19) . . ?
N44 C70 C69 123.38(18) . . ?
N44 C70 H70 118.3 . . ?
C69 C70 H70 118.3 . . ?
O11 Cl1 O14 108.4(3) . . ?
O12 Cl1 O11 112.9(3) . . ?
O12 Cl1 O14 107.6(5) . . ?
O13 Cl1 O11 105.5(5) . . ?
O13 Cl1 O12 110.0(5) . . ?
O13 Cl1 O14 112.6(6) . . ?
O12B Cl1 O11 106.6(3) . . ?
O12B Cl1 O13B 110.7(3) . . ?
O12B Cl1 O14B 111.2(3) . . ?
O13B Cl1 O11 109.4(3) . . ?
O14B Cl1 O11 110.5(3) . . ?
O14B Cl1 O13B 108.5(3) . . ?
O21 Cl2 O23 104.5(3) . . ?
O22 Cl2 O21 112.9(3) . . ?
O22 Cl2 O23 109.4(3) . . ?
O22 Cl2 O24 113.2(2) . . ?
O24 Cl2 O21 108.7(3) . . ?
O24 Cl2 O23 107.62(15) . . ?
O21B Cl2 O22B 93.3(15) . . ?
O21B Cl2 O24B 98.8(15) . . ?
O22B Cl2 O24B 99.3(8) . . ?
O23B Cl2 O21B 148.8(15) . . ?
O23B Cl2 O22B 101.8(10) . . ?
O23B Cl2 O24B 105.3(8) . . ?
O31 Cl3 O33 109.11(9) . . ?
O32 Cl3 O31 109.53(9) . . ?
O32 Cl3 O33 109.19(11) . . ?
O34 Cl3 O31 109.77(10) . . ?
O34 Cl3 O32 109.91(12) . . ?
O34 Cl3 O33 109.32(9) . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
N1S C1S C2S 178.4(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 N1 C1 C41 43.21(17) . . . . ?
Co1 N1 C2 C3 38.78(15) . . . . ?
Co1 N2 C3 C2 39.48(15) . . . . ?
Co1 N2 C5 C6 34.18(16) . . . . ?
Co1 N2 C25 C26 33.94(15) . . . . ?
Co1 N3 C6 C5 -5.58(19) . . . . ?
Co1 N3 C6 C7 173.10(13) . . . . ?
Co1 N3 C10 C9 -175.42(14) . . . . ?
Co1 N4 C26 C25 3.37(19) . . . . ?
Co1 N4 C26 C27 -178.92(13) . . . . ?
Co1 N4 C30 C29 178.99(13) . . . . ?
Co2 N41 C41 C1 43.73(16) . . . . ?
Co2 N41 C42 C43 42.20(17) . . . . ?
Co2 N42 C43 C42 38.60(18) . . . . ?
Co2 N42 C45 C46 37.22(18) . . . . ?
Co2 N42 C65 C66 35.31(17) . . . . ?
Co2 N43 C46 C45 9.4(2) . . . . ?
Co2 N43 C46 C47 -171.46(14) . . . . ?
Co2 N43 C50 C49 167.31(17) . . . . ?
Co2 N44 C66 C65 0.2(2) . . . . ?
Co2 N44 C66 C67 179.11(14) . . . . ?
Co2 N44 C70 C69 176.09(15) . . . . ?
O5 C8 C9 C10 -176.18(18) . . . . ?
O5 C8 C9 C13 1.7(3) . . . . ?
O6 C28 C29 C16 4.3(3) . . . . ?
O6 C28 C29 C30 -175.40(16) . . . . ?
O7 C48 C49 C19 0.3(4) . . . . ?
O7 C48 C49 C50 -179.0(2) . . . . ?
O8 C68 C69 C22 -4.0(3) . . . . ?
O8 C68 C69 C70 177.45(18) . . . . ?
N1 C1 C41 N41 -129.31(15) . . . . ?
N1 C2 C3 N2 -53.27(18) . . . . ?
N2 C5 C6 N3 -20.3(2) . . . . ?
N2 C5 C6 C7 160.96(16) . . . . ?
N2 C25 C26 N4 -26.5(2) . . . . ?
N2 C25 C26 C27 155.83(16) . . . . ?
N3 C6 C7 C8 3.5(3) . . . . ?
N3 C6 C7 C11 -176.01(17) . . . . ?
N4 C26 C27 C14 179.53(17) . . . . ?
N4 C26 C27 C28 0.2(3) . . . . ?
N41 C42 C43 N42 -55.6(2) . . . . ?
N42 C45 C46 N43 -32.5(2) . . . . ?
N42 C45 C46 C47 148.44(18) . . . . ?
N42 C65 C66 N44 -24.6(2) . . . . ?
N42 C65 C66 C67 156.44(17) . . . . ?
N43 C46 C47 C17 -175.96(18) . . . . ?
N43 C46 C47 C48 4.4(3) . . . . ?
N44 C66 C67 C20 -172.79(19) . . . . ?
N44 C66 C67 C68 5.1(3) . . . . ?
C1 N1 C2 C3 161.05(13) . . . . ?
C2 N1 C1 C41 -77.54(17) . . . . ?
C3 N2 C5 C6 153.19(14) . . . . ?
C3 N2 C25 C26 -83.37(17) . . . . ?
C4 N1 C1 C41 162.87(14) . . . . ?
C4 N1 C2 C3 -80.24(16) . . . . ?
C5 N2 C3 C2 -79.93(17) . . . . ?
C5 N2 C25 C26 152.12(14) . . . . ?
C5 C6 C7 C8 -177.89(16) . . . . ?
C5 C6 C7 C11 2.6(3) . . . . ?
C6 N3 C10 C9 0.7(3) . . . . ?
C6 C7 C8 O5 174.33(16) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C7 C8 C9 C13 176.89(18) . . . . ?
C8 C9 C10 N3 1.4(3) . . . . ?
C10 N3 C6 C5 178.12(15) . . . . ?
C10 N3 C6 C7 -3.2(3) . . . . ?
C11 C7 C8 O5 -6.1(3) . . . . ?
C11 C7 C8 C9 178.21(18) . . . . ?
C12 O5 C8 C7 139.2(2) . . . . ?
C12 O5 C8 C9 -45.4(3) . . . . ?
C13 C9 C10 N3 -176.63(18) . . . . ?
C14 C27 C28 O6 -3.8(3) . . . . ?
C14 C27 C28 C29 179.90(18) . . . . ?
C15 O6 C28 C27 98.1(2) . . . . ?
C15 O6 C28 C29 -85.6(2) . . . . ?
C16 C29 C30 N4 179.86(17) . . . . ?
C17 C47 C48 O7 -3.9(3) . . . . ?
C17 C47 C48 C49 174.9(2) . . . . ?
C18 O7 C48 C47 -89.2(3) . . . . ?
C18 O7 C48 C49 92.0(3) . . . . ?
C19 C49 C50 N43 -176.8(2) . . . . ?
C20 C67 C68 O8 -3.8(3) . . . . ?
C20 C67 C68 C69 174.4(2) . . . . ?
C21 O8 C68 C67 -69.3(3) . . . . ?
C21 O8 C68 C69 112.3(3) . . . . ?
C22 C69 C70 N44 -174.56(19) . . . . ?
C25 N2 C3 C2 155.97(14) . . . . ?
C25 N2 C5 C6 -82.76(17) . . . . ?
C25 C26 C27 C14 -2.9(3) . . . . ?
C25 C26 C27 C28 177.75(16) . . . . ?
C26 N4 C30 C29 -0.1(3) . . . . ?
C26 C27 C28 O6 175.52(16) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 C16 -179.43(18) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 N4 -0.4(3) . . . . ?
C30 N4 C26 C25 -177.47(15) . . . . ?
C30 N4 C26 C27 0.2(2) . . . . ?
C41 N41 C42 C43 164.06(15) . . . . ?
C42 N41 C41 C1 -75.30(17) . . . . ?
C43 N42 C45 C46 -79.39(19) . . . . ?
C43 N42 C65 C66 154.00(16) . . . . ?
C44 N41 C41 C1 164.90(15) . . . . ?
C44 N41 C42 C43 -77.53(19) . . . . ?
C45 N42 C43 C42 154.80(16) . . . . ?
C45 N42 C65 C66 -81.68(18) . . . . ?
C45 C46 C47 C17 3.1(3) . . . . ?
C45 C46 C47 C48 -176.51(19) . . . . ?
C46 N43 C50 C49 -3.7(3) . . . . ?
C46 C47 C48 O7 175.69(18) . . . . ?
C46 C47 C48 C49 -5.6(3) . . . . ?
C47 C48 C49 C19 -178.4(2) . . . . ?
C47 C48 C49 C50 2.2(3) . . . . ?
C48 C49 C50 N43 2.5(3) . . . . ?
C50 N43 C46 C45 -179.11(18) . . . . ?
C50 N43 C46 C47 0.0(3) . . . . ?
C65 N42 C43 C42 -81.0(2) . . . . ?
C65 N42 C45 C46 155.61(16) . . . . ?
C65 C66 C67 C20 6.1(3) . . . . ?
C65 C66 C67 C68 -176.03(18) . . . . ?
C66 N44 C70 C69 -2.5(3) . . . . ?
C66 C67 C68 O8 178.38(18) . . . . ?
C66 C67 C68 C69 -3.4(3) . . . . ?
C67 C68 C69 C22 177.6(2) . . . . ?
C67 C68 C69 C70 -0.9(3) . . . . ?
C68 C69 C70 N44 4.0(3) . . . . ?
C70 N44 C66 C65 178.76(16) . . . . ?
C70 N44 C66 C67 -2.3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.610 0.000 0.000 330.6 84.9 '4 MeCN'
2 0.048 0.500 0.500 330.6 84.9 '4 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_g2763
_database_code_depnum_ccdc_archive 'CCDC 2341030'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H46 Br2 Co2 N12, 2(Cl O4)'
_chemical_formula_sum            'C28 H46 Br2 Cl2 Co2 N12 O8'
_chemical_formula_weight         1027.35
_chemical_absolute_configuration ad
_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'
Br Br -0.2901 2.4595 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4043(6)
_cell_length_b                   13.0584(7)
_cell_length_c                   24.6003(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3984.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.200
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.5657
_exptl_absorpt_correction_T_min  0.4753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0410 after correction.
The Ratio of minimum to maximum transmission is 0.8402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.1190
-1.00 -1.00 -1.00 0.0920
0.00 -1.00 -1.00 0.0730
2.00 0.00 1.00 0.1120
-2.00 0.00 -1.00 0.0990
0.00 1.00 -2.00 0.1480
0.00 -1.00 2.00 0.1880
0.00 0.00 -1.00 0.1370
2.00 1.00 -2.00 0.1410
2.00 1.00 0.00 0.1020
-1.00 2.00 2.00 0.0620
-2.00 1.00 -1.00 0.0940
2.00 -1.00 1.00 0.1410
-2.00 0.00 3.00 0.1070
1.00 0.00 3.00 0.1770
0.00 -3.00 1.00 0.1000

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            246620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.949
_diffrn_reflns_theta_min         1.766
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                13612
_reflns_number_total             14231
_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       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 5821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0069(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         14231
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.095
_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)+(0.0285P)²+1.6174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O22B \\sim Cl2-O22 \\sim Cl2-O24B \\sim Cl2-O23 \\sim Cl2-O23B \\sim
Cl2-O24 \\sim Cl2-O21
 with sigma of 0.01
3. Others
 Sof(O22B)=Sof(O23B)=Sof(O24B)=1-FVAR(1)
 Sof(O22)=Sof(O23)=Sof(O24)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C28(H28), C29(H29), C48(H48), C49(H49), C68(H68), C69(H69)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C44(H44A,H44B,
 H44C), C57(H57A,H57B,H57C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.68596(2) 0.30358(2) 0.48491(2) 0.02002(4) Uani 1 1 d . . . . .
Br2 Br 0.52993(2) 0.25008(2) 0.20133(2) 0.02112(4) Uani 1 1 d . . . . .
Co1 Co 0.65730(2) 0.12336(2) 0.46268(2) 0.01272(5) Uani 1 1 d . . . . .
Co2 Co 0.62455(2) 0.36982(2) 0.26115(2) 0.01310(5) Uani 1 1 d . . . . .
N1 N 0.54912(12) 0.12494(13) 0.39651(6) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.63338(13) -0.05249(12) 0.45115(6) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.80876(13) 0.07085(12) 0.45543(7) 0.0151(3) Uani 1 1 d . . . . .
N4 N 0.59308(14) 0.07978(13) 0.53365(7) 0.0160(3) Uani 1 1 d . . . . .
N7 N 0.92874(14) -0.05197(13) 0.44557(7) 0.0162(3) Uani 1 1 d . . . . .
N27 N 0.57383(13) -0.03259(13) 0.59960(7) 0.0151(3) Uani 1 1 d . . . . .
N41 N 0.73303(13) 0.27142(13) 0.30198(7) 0.0160(3) Uani 1 1 d . . . . .
N42 N 0.70474(13) 0.48771(13) 0.31809(7) 0.0160(3) Uani 1 1 d . . . . .
N43 N 0.50052(13) 0.43210(13) 0.30209(7) 0.0156(3) Uani 1 1 d . . . . .
N44 N 0.70888(13) 0.45942(13) 0.20947(7) 0.0173(3) Uani 1 1 d . . . . .
N47 N 0.42803(14) 0.51896(14) 0.36914(7) 0.0184(3) Uani 1 1 d . . . . .
N67 N 0.80036(16) 0.59900(15) 0.18977(8) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.57712(15) 0.19995(15) 0.35327(8) 0.0161(3) Uani 1 1 d . . . . .
H1A H 0.582340 0.268954 0.369736 0.019 Uiso 1 1 calc R U . . .
H1B H 0.518051 0.201598 0.326225 0.019 Uiso 1 1 calc R U . . .
C2 C 0.53755(16) 0.02032(15) 0.37300(8) 0.0169(3) Uani 1 1 d . . . . .
H2A H 0.598541 0.006720 0.348071 0.020 Uiso 1 1 calc R U . . .
H2B H 0.470043 0.016714 0.351619 0.020 Uiso 1 1 calc R U . . .
C3 C 0.53533(16) -0.06108(15) 0.41715(8) 0.0167(3) Uani 1 1 d . . . . .
H3A H 0.470402 -0.052012 0.440058 0.020 Uiso 1 1 calc R U . . .
H3B H 0.532067 -0.129919 0.400378 0.020 Uiso 1 1 calc R U . . .
C4 C 0.44452(16) 0.15856(17) 0.42067(9) 0.0200(4) Uani 1 1 d . . . . .
H4A H 0.422950 0.110344 0.449195 0.030 Uiso 1 1 calc R U . . .
H4B H 0.389075 0.160332 0.392309 0.030 Uiso 1 1 calc R U . . .
H4C H 0.452882 0.227078 0.436371 0.030 Uiso 1 1 calc R U . . .
C5 C 0.73153(16) -0.09222(14) 0.42403(8) 0.0151(3) Uani 1 1 d . . . . .
H5A H 0.723170 -0.088925 0.384044 0.018 Uiso 1 1 calc R U . . .
H5B H 0.744182 -0.164407 0.434541 0.018 Uiso 1 1 calc R U . . .
C6 C 0.82373(15) -0.02699(14) 0.44175(8) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.98422(16) 0.03399(16) 0.46208(9) 0.0190(3) Uani 1 1 d . . . . .
H8 H 1.059652 0.039429 0.468106 0.023 Uiso 1 1 calc R U . . .
C9 C 0.90940(16) 0.10978(15) 0.46806(8) 0.0181(3) Uani 1 1 d . . . . .
H9 H 0.924038 0.178093 0.479098 0.022 Uiso 1 1 calc R U . . .
C17 C 0.97809(18) -0.14906(16) 0.43018(10) 0.0228(4) Uani 1 1 d . . . . .
H17A H 0.990738 -0.149902 0.390859 0.034 Uiso 1 1 calc R U . . .
H17B H 0.929824 -0.205499 0.440028 0.034 Uiso 1 1 calc R U . . .
H17C H 1.046882 -0.157029 0.449307 0.034 Uiso 1 1 calc R U . . .
C25 C 0.61801(17) -0.10052(14) 0.50540(8) 0.0164(3) Uani 1 1 d . . . . .
H25A H 0.684343 -0.137416 0.516215 0.020 Uiso 1 1 calc R U . . .
H25B H 0.558058 -0.150483 0.503855 0.020 Uiso 1 1 calc R U . . .
C26 C 0.59300(15) -0.01887(15) 0.54604(8) 0.0153(3) Uani 1 1 d . . . . .
C28 C 0.56024(16) 0.06368(16) 0.62236(8) 0.0172(3) Uani 1 1 d . . . . .
H28 H 0.545320 0.078704 0.659390 0.021 Uiso 1 1 calc R U . . .
C29 C 0.57241(16) 0.13207(16) 0.58145(8) 0.0177(3) Uani 1 1 d . . . . .
H29 H 0.567546 0.204362 0.585001 0.021 Uiso 1 1 calc R U . . .
C37 C 0.56523(19) -0.12960(17) 0.62856(8) 0.0219(4) Uani 1 1 d . . . . .
H37A H 0.492349 -0.157313 0.624065 0.033 Uiso 1 1 calc R U . . .
H37B H 0.579711 -0.118522 0.667279 0.033 Uiso 1 1 calc R U . . .
H37C H 0.617837 -0.178214 0.613815 0.033 Uiso 1 1 calc R U . . .
C41 C 0.68284(16) 0.17611(15) 0.32396(8) 0.0174(3) Uani 1 1 d . . . . .
H41A H 0.733404 0.142792 0.349585 0.021 Uiso 1 1 calc R U . . .
H41B H 0.668777 0.127817 0.293759 0.021 Uiso 1 1 calc R U . . .
C42 C 0.78857(16) 0.32649(16) 0.34707(9) 0.0194(4) Uani 1 1 d . . . . .
H42A H 0.858737 0.293053 0.354321 0.023 Uiso 1 1 calc R U . . .
H42B H 0.744362 0.321168 0.380460 0.023 Uiso 1 1 calc R U . . .
C43 C 0.80747(16) 0.43847(16) 0.33417(9) 0.0197(4) Uani 1 1 d . . . . .
H43A H 0.837428 0.473549 0.366485 0.024 Uiso 1 1 calc R U . . .
H43B H 0.860370 0.444577 0.304206 0.024 Uiso 1 1 calc R U . . .
C44 C 0.81323(17) 0.24103(17) 0.25988(9) 0.0229(4) Uani 1 1 d . . . . .
H44A H 0.775681 0.210452 0.228810 0.034 Uiso 1 1 calc R U . . .
H44B H 0.863550 0.191014 0.275312 0.034 Uiso 1 1 calc R U . . .
H44C H 0.853206 0.301638 0.247809 0.034 Uiso 1 1 calc R U . . .
C45 C 0.63285(16) 0.50985(16) 0.36466(8) 0.0183(3) Uani 1 1 d . . . . .
H45A H 0.640372 0.582208 0.376057 0.022 Uiso 1 1 calc R U . . .
H45B H 0.651072 0.465318 0.395910 0.022 Uiso 1 1 calc R U . . .
C46 C 0.52026(15) 0.48912(14) 0.34570(8) 0.0151(3) Uani 1 1 d . . . . .
C48 C 0.34434(17) 0.48079(19) 0.33828(10) 0.0242(4) Uani 1 1 d . . . . .
H48 H 0.269493 0.490352 0.344708 0.029 Uiso 1 1 calc R U . . .
C49 C 0.38968(15) 0.42678(16) 0.29683(9) 0.0200(4) Uani 1 1 d . . . . .
H49 H 0.351660 0.391465 0.269036 0.024 Uiso 1 1 calc R U . . .
C57 C 0.4160(2) 0.58642(18) 0.41609(9) 0.0244(4) Uani 1 1 d . . . . .
H57A H 0.487030 0.599806 0.432070 0.037 Uiso 1 1 calc R U . . .
H57B H 0.369618 0.553530 0.443184 0.037 Uiso 1 1 calc R U . . .
H57C H 0.383438 0.651217 0.404525 0.037 Uiso 1 1 calc R U . . .
C65 C 0.72452(17) 0.58105(16) 0.28580(9) 0.0194(4) Uani 1 1 d . . . . .
H65A H 0.787116 0.618993 0.300551 0.023 Uiso 1 1 calc R U . . .
H65B H 0.660634 0.626443 0.286917 0.023 Uiso 1 1 calc R U . . .
C66 C 0.74652(16) 0.54773(15) 0.22879(8) 0.0181(3) Uani 1 1 d . . . . .
C68 C 0.79669(19) 0.54041(19) 0.14341(10) 0.0255(4) Uani 1 1 d . . . . .
H68 H 0.827643 0.557055 0.109207 0.031 Uiso 1 1 calc R U . . .
C69 C 0.74048(18) 0.45426(17) 0.15570(9) 0.0210(4) Uani 1 1 d . . . . .
H69 H 0.725395 0.399590 0.131383 0.025 Uiso 1 1 calc R U . . .
C77 C 0.8555(2) 0.6973(2) 0.19534(12) 0.0360(6) Uani 1 1 d . . . . .
H77A H 0.819058 0.748767 0.172913 0.054 Uiso 1 1 calc R U . . .
H77B H 0.930503 0.690243 0.183356 0.054 Uiso 1 1 calc R U . . .
H77C H 0.854021 0.718889 0.233490 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72498(4) 0.36571(3) -0.00815(2) 0.01702(8) Uani 1 1 d . . . . .
O11 O 0.68133(16) 0.28033(12) 0.02198(8) 0.0303(4) Uani 1 1 d . . . . .
O12 O 0.73936(19) 0.45116(15) 0.02785(8) 0.0382(5) Uani 1 1 d . . . . .
O13 O 0.65284(17) 0.39114(18) -0.05111(9) 0.0426(5) Uani 1 1 d . . . . .
O14 O 0.82834(14) 0.33710(14) -0.03043(8) 0.0286(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91474(5) -0.04642(5) 0.28533(2) 0.03023(12) Uani 1 1 d D . . . .
O21 O 0.9200(2) 0.01961(18) 0.33124(8) 0.0428(5) Uani 1 1 d D . . . .
O22 O 0.9969(4) 0.0064(5) 0.24973(18) 0.0636(18) Uani 0.582(7) 1 d D . P A 1
O22B O 1.0029(5) -0.0926(8) 0.2646(3) 0.076(3) Uani 0.418(7) 1 d D . P A 2
O23 O 0.9639(5) -0.1431(4) 0.2967(2) 0.0661(18) Uani 0.582(7) 1 d D . P A 1
O23B O 0.8393(7) -0.1289(5) 0.3059(2) 0.068(3) Uani 0.418(7) 1 d D . P A 2
O24 O 0.8210(4) -0.0467(6) 0.2574(4) 0.089(3) Uani 0.582(7) 1 d D . P A 1
O24B O 0.8471(6) -0.0030(5) 0.2423(2) 0.0462(17) Uani 0.418(7) 1 d D . P A 2


_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
Br1 Co1 2.4421(3) . ?
Br2 Co2 2.4471(3) . ?
Co1 N1 2.1097(16) . ?
Co1 N2 2.3327(16) . ?
Co1 N3 2.0080(17) . ?
Co1 N4 2.0015(17) . ?
Co2 N41 2.1145(16) . ?
Co2 N42 2.3069(17) . ?
Co2 N43 2.0107(16) . ?
Co2 N44 2.0198(17) . ?
N1 C1 1.487(2) . ?
N1 C2 1.491(3) . ?
N1 C4 1.493(2) . ?
N2 C3 1.480(2) . ?
N2 C5 1.482(2) . ?
N2 C25 1.487(2) . ?
N3 C6 1.334(2) . ?
N3 C9 1.383(2) . ?
N4 C26 1.324(3) . ?
N4 C29 1.384(2) . ?
N7 C6 1.346(2) . ?
N7 C8 1.378(3) . ?
N7 C17 1.458(3) . ?
N27 C26 1.351(2) . ?
N27 C28 1.386(3) . ?
N27 C37 1.457(3) . ?
N41 C41 1.493(3) . ?
N41 C42 1.491(3) . ?
N41 C44 1.490(3) . ?
N42 C43 1.481(3) . ?
N42 C45 1.480(3) . ?
N42 C65 1.475(3) . ?
N43 C46 1.329(2) . ?
N43 C49 1.383(2) . ?
N44 C66 1.332(3) . ?
N44 C69 1.381(3) . ?
N47 C46 1.339(2) . ?
N47 C48 1.379(3) . ?
N47 C57 1.460(3) . ?
N67 C66 1.347(3) . ?
N67 C68 1.374(3) . ?
N67 C77 1.461(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(3) . ?
C9 H9 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.494(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.354(3) . ?
C29 H29 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.497(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.362(3) . ?
C49 H49 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.494(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.358(3) . ?
C69 H69 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
Cl1 O11 1.4442(16) . ?
Cl1 O12 1.4356(19) . ?
Cl1 O13 1.4241(19) . ?
Cl1 O14 1.4435(17) . ?
Cl2 O21 1.422(2) . ?
Cl2 O22 1.510(4) . ?
Cl2 O22B 1.349(5) . ?
Cl2 O23 1.429(4) . ?
Cl2 O23B 1.514(5) . ?
Cl2 O24 1.351(5) . ?
Cl2 O24B 1.465(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Br1 104.83(5) . . ?
N1 Co1 N2 80.50(6) . . ?
N2 Co1 Br1 173.93(4) . . ?
N3 Co1 Br1 102.29(5) . . ?
N3 Co1 N1 122.00(6) . . ?
N3 Co1 N2 76.82(6) . . ?
N4 Co1 Br1 97.85(5) . . ?
N4 Co1 N1 115.00(7) . . ?
N4 Co1 N2 77.03(6) . . ?
N4 Co1 N3 110.66(7) . . ?
N41 Co2 Br2 101.69(5) . . ?
N41 Co2 N42 80.95(6) . . ?
N42 Co2 Br2 176.76(4) . . ?
N43 Co2 Br2 101.11(5) . . ?
N43 Co2 N41 119.66(7) . . ?
N43 Co2 N42 75.87(6) . . ?
N43 Co2 N44 118.50(7) . . ?
N44 Co2 Br2 103.89(5) . . ?
N44 Co2 N41 108.75(7) . . ?
N44 Co2 N42 76.84(7) . . ?
C1 N1 Co1 114.19(12) . . ?
C1 N1 C2 110.41(15) . . ?
C1 N1 C4 107.10(15) . . ?
C2 N1 Co1 110.59(12) . . ?
C2 N1 C4 109.89(15) . . ?
C4 N1 Co1 104.39(12) . . ?
C3 N2 Co1 104.35(11) . . ?
C3 N2 C5 113.21(15) . . ?
C3 N2 C25 111.70(15) . . ?
C5 N2 Co1 107.15(11) . . ?
C5 N2 C25 111.21(15) . . ?
C25 N2 Co1 108.81(11) . . ?
C6 N3 Co1 118.66(13) . . ?
C6 N3 C9 106.44(16) . . ?
C9 N3 Co1 134.34(13) . . ?
C26 N4 Co1 118.55(13) . . ?
C26 N4 C29 106.51(17) . . ?
C29 N4 Co1 132.43(14) . . ?
C6 N7 C8 107.84(17) . . ?
C6 N7 C17 126.80(18) . . ?
C8 N7 C17 125.12(17) . . ?
C26 N27 C28 107.16(17) . . ?
C26 N27 C37 127.23(17) . . ?
C28 N27 C37 125.58(17) . . ?
C41 N41 Co2 114.41(12) . . ?
C42 N41 Co2 110.76(12) . . ?
C42 N41 C41 108.99(15) . . ?
C44 N41 Co2 104.86(12) . . ?
C44 N41 C41 107.95(16) . . ?
C44 N41 C42 109.71(16) . . ?
C43 N42 Co2 104.08(12) . . ?
C45 N42 Co2 109.91(12) . . ?
C45 N42 C43 113.35(16) . . ?
C65 N42 Co2 107.23(12) . . ?
C65 N42 C43 111.06(16) . . ?
C65 N42 C45 110.83(16) . . ?
C46 N43 Co2 119.35(13) . . ?
C46 N43 C49 106.68(16) . . ?
C49 N43 Co2 133.92(14) . . ?
C66 N44 Co2 117.30(14) . . ?
C66 N44 C69 106.53(17) . . ?
C69 N44 Co2 136.18(15) . . ?
C46 N47 C48 107.50(17) . . ?
C46 N47 C57 127.10(18) . . ?
C48 N47 C57 125.22(18) . . ?
C66 N67 C68 107.35(18) . . ?
C66 N67 C77 127.0(2) . . ?
C68 N67 C77 125.6(2) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C41 113.80(15) . . ?
H1A C1 H1B 107.7 . . ?
C41 C1 H1A 108.8 . . ?
C41 C1 H1B 108.8 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.44(15) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N2 C3 C2 109.62(15) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 C6 107.37(15) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N3 C6 N7 110.44(17) . . ?
N3 C6 C5 120.93(17) . . ?
N7 C6 C5 128.61(17) . . ?
N7 C8 H8 126.8 . . ?
C9 C8 N7 106.44(17) . . ?
C9 C8 H8 126.8 . . ?
N3 C9 H9 125.6 . . ?
C8 C9 N3 108.84(17) . . ?
C8 C9 H9 125.6 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C25 H25A 109.9 . . ?
N2 C25 H25B 109.9 . . ?
N2 C25 C26 109.04(15) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
N4 C26 N27 110.72(17) . . ?
N4 C26 C25 122.69(17) . . ?
N27 C26 C25 126.48(17) . . ?
N27 C28 H28 126.7 . . ?
C29 C28 N27 106.52(17) . . ?
C29 C28 H28 126.7 . . ?
N4 C29 H29 125.5 . . ?
C28 C29 N4 109.08(18) . . ?
C28 C29 H29 125.5 . . ?
N27 C37 H37A 109.5 . . ?
N27 C37 H37B 109.5 . . ?
N27 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N41 C41 C1 111.03(15) . . ?
N41 C41 H41A 109.4 . . ?
N41 C41 H41B 109.4 . . ?
C1 C41 H41A 109.4 . . ?
C1 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N41 C42 H42A 109.1 . . ?
N41 C42 H42B 109.1 . . ?
N41 C42 C43 112.42(17) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
N42 C43 C42 109.99(16) . . ?
N42 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 110.4 . . ?
N42 C45 H45B 110.4 . . ?
N42 C45 C46 106.59(16) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
N43 C46 N47 110.70(17) . . ?
N43 C46 C45 121.66(17) . . ?
N47 C46 C45 127.60(17) . . ?
N47 C48 H48 126.6 . . ?
C49 C48 N47 106.77(18) . . ?
C49 C48 H48 126.6 . . ?
N43 C49 H49 125.8 . . ?
C48 C49 N43 108.34(18) . . ?
C48 C49 H49 125.8 . . ?
N47 C57 H57A 109.5 . . ?
N47 C57 H57B 109.5 . . ?
N47 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N42 C65 H65A 110.3 . . ?
N42 C65 H65B 110.3 . . ?
N42 C65 C66 107.17(16) . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 H65A 110.3 . . ?
C66 C65 H65B 110.3 . . ?
N44 C66 N67 110.47(19) . . ?
N44 C66 C65 121.55(18) . . ?
N67 C66 C65 127.93(19) . . ?
N67 C68 H68 126.5 . . ?
C69 C68 N67 107.07(19) . . ?
C69 C68 H68 126.5 . . ?
N44 C69 H69 125.7 . . ?
C68 C69 N44 108.6(2) . . ?
C68 C69 H69 125.7 . . ?
N67 C77 H77A 109.5 . . ?
N67 C77 H77B 109.5 . . ?
N67 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O12 Cl1 O11 109.27(11) . . ?
O12 Cl1 O14 108.97(12) . . ?
O13 Cl1 O11 108.99(13) . . ?
O13 Cl1 O12 110.76(14) . . ?
O13 Cl1 O14 109.68(13) . . ?
O14 Cl1 O11 109.15(10) . . ?
O21 Cl2 O22 98.8(2) . . ?
O21 Cl2 O23 111.2(2) . . ?
O21 Cl2 O23B 101.2(2) . . ?
O21 Cl2 O24B 111.4(3) . . ?
O22B Cl2 O21 122.3(4) . . ?
O22B Cl2 O23B 108.0(6) . . ?
O22B Cl2 O24B 111.4(5) . . ?
O23 Cl2 O22 103.2(4) . . ?
O24 Cl2 O21 116.4(4) . . ?
O24 Cl2 O22 106.7(5) . . ?
O24 Cl2 O23 117.6(4) . . ?
O24B Cl2 O23B 99.4(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 C1 C41 65.28(19) . . . . ?
Co1 N1 C2 C3 39.21(18) . . . . ?
Co1 N2 C3 C2 41.17(17) . . . . ?
Co1 N2 C5 C6 30.79(16) . . . . ?
Co1 N2 C25 C26 15.43(18) . . . . ?
Co1 N3 C6 N7 -172.14(13) . . . . ?
Co1 N3 C6 C5 9.1(2) . . . . ?
Co1 N3 C9 C8 170.62(15) . . . . ?
Co1 N4 C26 N27 163.92(13) . . . . ?
Co1 N4 C26 C25 -12.6(3) . . . . ?
Co1 N4 C29 C28 -161.04(15) . . . . ?
Co2 N41 C41 C1 -45.68(19) . . . . ?
Co2 N41 C42 C43 -33.25(19) . . . . ?
Co2 N42 C43 C42 -42.97(18) . . . . ?
Co2 N42 C45 C46 -26.09(18) . . . . ?
Co2 N42 C65 C66 -32.07(17) . . . . ?
Co2 N43 C46 N47 -176.53(13) . . . . ?
Co2 N43 C46 C45 1.1(3) . . . . ?
Co2 N43 C49 C48 176.63(16) . . . . ?
Co2 N44 C66 N67 -179.75(14) . . . . ?
Co2 N44 C66 C65 -1.9(2) . . . . ?
Co2 N44 C69 C68 179.60(16) . . . . ?
N1 C1 C41 N41 -152.97(16) . . . . ?
N1 C2 C3 N2 -56.0(2) . . . . ?
N2 C5 C6 N3 -28.9(2) . . . . ?
N2 C5 C6 N7 152.60(19) . . . . ?
N2 C25 C26 N4 -4.1(3) . . . . ?
N2 C25 C26 N27 179.92(18) . . . . ?
N7 C8 C9 N3 0.1(2) . . . . ?
N27 C28 C29 N4 0.1(2) . . . . ?
N41 C42 C43 N42 53.5(2) . . . . ?
N42 C45 C46 N43 18.6(3) . . . . ?
N42 C45 C46 N47 -164.18(19) . . . . ?
N42 C65 C66 N44 25.3(3) . . . . ?
N42 C65 C66 N67 -157.2(2) . . . . ?
N47 C48 C49 N43 -0.2(3) . . . . ?
N67 C68 C69 N44 0.2(3) . . . . ?
C1 N1 C2 C3 166.57(16) . . . . ?
C2 N1 C1 C41 -60.1(2) . . . . ?
C3 N2 C5 C6 145.28(15) . . . . ?
C3 N2 C25 C26 -99.23(18) . . . . ?
C4 N1 C1 C41 -179.69(17) . . . . ?
C4 N1 C2 C3 -75.5(2) . . . . ?
C5 N2 C3 C2 -75.00(19) . . . . ?
C5 N2 C25 C26 133.22(16) . . . . ?
C6 N3 C9 C8 -0.4(2) . . . . ?
C6 N7 C8 C9 0.2(2) . . . . ?
C8 N7 C6 N3 -0.5(2) . . . . ?
C8 N7 C6 C5 178.12(19) . . . . ?
C9 N3 C6 N7 0.5(2) . . . . ?
C9 N3 C6 C5 -178.20(17) . . . . ?
C17 N7 C6 N3 -175.04(19) . . . . ?
C17 N7 C6 C5 3.6(3) . . . . ?
C17 N7 C8 C9 174.91(19) . . . . ?
C25 N2 C3 C2 158.54(16) . . . . ?
C25 N2 C5 C6 -88.00(18) . . . . ?
C26 N4 C29 C28 0.1(2) . . . . ?
C26 N27 C28 C29 -0.3(2) . . . . ?
C28 N27 C26 N4 0.4(2) . . . . ?
C28 N27 C26 C25 176.77(18) . . . . ?
C29 N4 C26 N27 -0.3(2) . . . . ?
C29 N4 C26 C25 -176.84(18) . . . . ?
C37 N27 C26 N4 178.60(18) . . . . ?
C37 N27 C26 C25 -5.0(3) . . . . ?
C37 N27 C28 C29 -178.56(19) . . . . ?
C41 N41 C42 C43 -159.96(16) . . . . ?
C42 N41 C41 C1 78.92(19) . . . . ?
C43 N42 C45 C46 -142.08(17) . . . . ?
C43 N42 C65 C66 81.0(2) . . . . ?
C44 N41 C41 C1 -161.97(16) . . . . ?
C44 N41 C42 C43 82.0(2) . . . . ?
C45 N42 C43 C42 76.4(2) . . . . ?
C45 N42 C65 C66 -152.04(16) . . . . ?
C46 N43 C49 C48 -0.5(3) . . . . ?
C46 N47 C48 C49 0.9(3) . . . . ?
C48 N47 C46 N43 -1.3(2) . . . . ?
C48 N47 C46 C45 -178.7(2) . . . . ?
C49 N43 C46 N47 1.1(2) . . . . ?
C49 N43 C46 C45 178.76(19) . . . . ?
C57 N47 C46 N43 -176.6(2) . . . . ?
C57 N47 C46 C45 5.9(3) . . . . ?
C57 N47 C48 C49 176.4(2) . . . . ?
C65 N42 C43 C42 -158.04(17) . . . . ?
C65 N42 C45 C46 92.26(19) . . . . ?
C66 N44 C69 C68 -0.2(2) . . . . ?
C66 N67 C68 C69 -0.2(3) . . . . ?
C68 N67 C66 N44 0.0(2) . . . . ?
C68 N67 C66 C65 -177.7(2) . . . . ?
C69 N44 C66 N67 0.1(2) . . . . ?
C69 N44 C66 C65 177.98(18) . . . . ?
C77 N67 C66 N44 -178.4(2) . . . . ?
C77 N67 C66 C65 3.9(4) . . . . ?
C77 N67 C68 C69 178.3(2) . . . . ?

_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_g2794
_database_code_depnum_ccdc_archive 'CCDC 2341031'
loop_
_audit_author_name
_audit_author_address
'Jan Oldengott'
;Bielefeld University
Germany
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H47 Co2 N12 O, 2(C24 H20 B), C F3 O3 S, 2(C2 H3 N)'
_chemical_formula_sum            'C81 H93 B2 Co2 F3 N14 O4 S'
_chemical_formula_weight         1555.23
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   13.3763(5)
_cell_length_b                   15.5871(7)
_cell_length_c                   19.1171(8)
_cell_angle_alpha                90.4780(10)
_cell_angle_beta                 94.2380(10)
_cell_angle_gamma                105.7960(10)
_cell_volume                     3823.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0493 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.9204.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1240
-1.00 0.00 -1.00 0.1060
0.00 0.00 -1.00 0.0380
0.00 0.00 1.00 0.0200
0.00 -1.00 -1.00 0.1520
0.00 2.00 1.00 0.1810
0.00 -2.00 -1.00 0.1760
1.00 0.00 0.00 0.0960
1.00 1.00 -2.00 0.1250
1.00 -1.00 0.00 0.1910

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            237268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.197
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18521
_reflns_number_total             22561
_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       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         22561
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.018
_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)+(0.0482P)²+1.9996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1TB-C1TB \\sim S1T-C1T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1T) = Uanis(C1TB)
Uanis(F3T) = Uanis(F2TB)
4. Others
 Sof(S1TB)=Sof(F2TB)=Sof(F3TB)=Sof(O2TB)=Sof(O3TB)=Sof(C1TB)=1-FVAR(1)
 Sof(S1T)=Sof(F2T)=Sof(F3T)=Sof(O2T)=Sof(O3T)=Sof(C1T)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C28(H28), C29(H29), C48(H48), C49(H49), C68(H68), C69(H69),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C126(H126), C127(H127), C128(H128), C129(H129),
 C130(H130), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C144(H144),
 C145(H145), C146(H146), C147(H147), C148(H148)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C44(H44A,H44B,
 H44C), C57(H57A,H57B,H57C), C77(H77A,H77B,H77C), C2S(H2SA,H2SB,H2SC), C4S(H4SA,
 H4SB,H4SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.55125(2) 0.32612(2) 0.25252(2) 0.01465(4) Uani 1 1 d . . . . .
Co2 Co 0.33829(2) 0.12922(2) 0.20411(2) 0.01578(4) Uani 1 1 d . . . . .
O3 O 0.46262(7) 0.20417(6) 0.25935(5) 0.01948(19) Uani 1 1 d . . . . .
H3 H 0.4807(14) 0.1774(12) 0.2888(10) 0.021(4) Uiso 1 1 d . . . . .
N1 N 0.57179(8) 0.32325(7) 0.14219(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.64817(8) 0.47370(7) 0.23870(6) 0.0156(2) Uani 1 1 d . . . . .
N3 N 0.46604(8) 0.39961(7) 0.29509(6) 0.0157(2) Uani 1 1 d . . . . .
N4 N 0.68801(9) 0.33065(7) 0.30705(6) 0.0193(2) Uani 1 1 d . . . . .
N7 N 0.43751(9) 0.52566(7) 0.32880(6) 0.0172(2) Uani 1 1 d . . . . .
N27 N 0.84560(9) 0.40176(8) 0.35144(6) 0.0207(2) Uani 1 1 d . . . . .
N41 N 0.29275(9) 0.22616(7) 0.13986(6) 0.0181(2) Uani 1 1 d . . . . .
N42 N 0.19764(9) 0.03400(7) 0.13267(6) 0.0175(2) Uani 1 1 d . . . . .
N43 N 0.23263(9) 0.08266(7) 0.27260(6) 0.0181(2) Uani 1 1 d . . . . .
N44 N 0.40342(9) 0.04311(7) 0.15824(6) 0.0183(2) Uani 1 1 d . . . . .
N47 N 0.08588(9) -0.00363(7) 0.30619(6) 0.0187(2) Uani 1 1 d . . . . .
N67 N 0.41171(9) -0.05722(8) 0.07903(6) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.47527(10) 0.27208(9) 0.10010(7) 0.0194(2) Uani 1 1 d . . . . .
H1A H 0.463467 0.207597 0.108384 0.023 Uiso 1 1 calc R U . . .
H1B H 0.484332 0.281611 0.049559 0.023 Uiso 1 1 calc R U . . .
C2 C 0.60329(11) 0.41639(9) 0.11722(7) 0.0209(3) Uani 1 1 d . . . . .
H2A H 0.541406 0.439759 0.112141 0.025 Uiso 1 1 calc R U . . .
H2B H 0.630727 0.416439 0.070519 0.025 Uiso 1 1 calc R U . . .
C3 C 0.68575(10) 0.47680(9) 0.16767(7) 0.0197(2) Uani 1 1 d . . . . .
H3A H 0.750413 0.457342 0.169217 0.024 Uiso 1 1 calc R U . . .
H3B H 0.701970 0.538766 0.151217 0.024 Uiso 1 1 calc R U . . .
C4 C 0.65484(11) 0.27881(10) 0.13180(8) 0.0229(3) Uani 1 1 d . . . . .
H4A H 0.632080 0.216774 0.146227 0.034 Uiso 1 1 calc R U . . .
H4B H 0.718557 0.310212 0.160181 0.034 Uiso 1 1 calc R U . . .
H4C H 0.668718 0.280112 0.082146 0.034 Uiso 1 1 calc R U . . .
C5 C 0.58034(10) 0.53349(8) 0.24638(7) 0.0176(2) Uani 1 1 d . . . . .
H5A H 0.550409 0.545502 0.199777 0.021 Uiso 1 1 calc R U . . .
H5B H 0.621095 0.591004 0.268985 0.021 Uiso 1 1 calc R U . . .
C6 C 0.49557(10) 0.48785(8) 0.29067(6) 0.0151(2) Uani 1 1 d . . . . .
C8 C 0.36623(10) 0.45776(9) 0.35933(7) 0.0198(2) Uani 1 1 d . . . . .
H8 H 0.314849 0.464050 0.389229 0.024 Uiso 1 1 calc R U . . .
C9 C 0.38428(10) 0.38025(9) 0.33808(7) 0.0182(2) Uani 1 1 d . . . . .
H9 H 0.346876 0.322174 0.350674 0.022 Uiso 1 1 calc R U . . .
C17 C 0.44551(11) 0.62115(9) 0.33587(8) 0.0223(3) Uani 1 1 d . . . . .
H17A H 0.406021 0.638930 0.296003 0.033 Uiso 1 1 calc R U . . .
H17B H 0.518847 0.655457 0.336711 0.033 Uiso 1 1 calc R U . . .
H17C H 0.417013 0.632845 0.379617 0.033 Uiso 1 1 calc R U . . .
C25 C 0.73623(10) 0.49449(9) 0.29370(7) 0.0185(2) Uani 1 1 d . . . . .
H25A H 0.718089 0.525240 0.334433 0.022 Uiso 1 1 calc R U . . .
H25B H 0.798821 0.534429 0.275021 0.022 Uiso 1 1 calc R U . . .
C26 C 0.75821(10) 0.40936(9) 0.31597(7) 0.0175(2) Uani 1 1 d . . . . .
C28 C 0.83009(12) 0.31295(10) 0.36725(8) 0.0258(3) Uani 1 1 d . . . . .
H28 H 0.878006 0.287351 0.392661 0.031 Uiso 1 1 calc R U . . .
C29 C 0.73319(12) 0.26956(9) 0.33940(8) 0.0239(3) Uani 1 1 d . . . . .
H29 H 0.701350 0.207339 0.341677 0.029 Uiso 1 1 calc R U . . .
C37 C 0.94023(11) 0.47357(10) 0.37021(8) 0.0261(3) Uani 1 1 d . . . . .
H37A H 0.926903 0.512132 0.407110 0.039 Uiso 1 1 calc R U . . .
H37B H 0.960800 0.508763 0.328807 0.039 Uiso 1 1 calc R U . . .
H37C H 0.996413 0.447943 0.387305 0.039 Uiso 1 1 calc R U . . .
C41 C 0.38034(10) 0.30124(9) 0.11971(7) 0.0200(2) Uani 1 1 d . . . . .
H41A H 0.401919 0.345298 0.159340 0.024 Uiso 1 1 calc R U . . .
H41B H 0.355312 0.331237 0.079314 0.024 Uiso 1 1 calc R U . . .
C42 C 0.23406(11) 0.17819(9) 0.07511(7) 0.0204(3) Uani 1 1 d . . . . .
H42A H 0.282995 0.160092 0.045539 0.024 Uiso 1 1 calc R U . . .
H42B H 0.201908 0.218891 0.047835 0.024 Uiso 1 1 calc R U . . .
C43 C 0.14986(10) 0.09632(9) 0.09292(7) 0.0206(3) Uani 1 1 d . . . . .
H43A H 0.099671 0.114204 0.121484 0.025 Uiso 1 1 calc R U . . .
H43B H 0.111511 0.066211 0.049227 0.025 Uiso 1 1 calc R U . . .
C44 C 0.22362(11) 0.26682(10) 0.17843(8) 0.0233(3) Uani 1 1 d . . . . .
H44A H 0.263307 0.300981 0.219542 0.035 Uiso 1 1 calc R U . . .
H44B H 0.165242 0.219631 0.193681 0.035 Uiso 1 1 calc R U . . .
H44C H 0.196776 0.306646 0.147483 0.035 Uiso 1 1 calc R U . . .
C45 C 0.12433(11) -0.02134(9) 0.17985(7) 0.0200(2) Uani 1 1 d . . . . .
H45A H 0.134093 -0.082026 0.181685 0.024 Uiso 1 1 calc R U . . .
H45B H 0.051595 -0.026519 0.161723 0.024 Uiso 1 1 calc R U . . .
C46 C 0.14462(10) 0.02141(8) 0.25188(7) 0.0175(2) Uani 1 1 d . . . . .
C48 C 0.14000(11) 0.04327(9) 0.36526(7) 0.0217(3) Uani 1 1 d . . . . .
H48 H 0.118301 0.039048 0.411616 0.026 Uiso 1 1 calc R U . . .
C49 C 0.22997(11) 0.09639(9) 0.34410(7) 0.0202(2) Uani 1 1 d . . . . .
H49 H 0.282780 0.136610 0.373513 0.024 Uiso 1 1 calc R U . . .
C57 C -0.01432(12) -0.07083(10) 0.30515(8) 0.0262(3) Uani 1 1 d . . . . .
H57A H -0.003318 -0.127843 0.319930 0.039 Uiso 1 1 calc R U . . .
H57B H -0.048482 -0.077882 0.257496 0.039 Uiso 1 1 calc R U . . .
H57C H -0.058520 -0.051943 0.337343 0.039 Uiso 1 1 calc R U . . .
C65 C 0.23874(10) -0.02086(9) 0.08458(7) 0.0204(3) Uani 1 1 d . . . . .
H65A H 0.232737 -0.000334 0.035971 0.025 Uiso 1 1 calc R U . . .
H65B H 0.197711 -0.084081 0.085544 0.025 Uiso 1 1 calc R U . . .
C66 C 0.35041(10) -0.01241(8) 0.10721(7) 0.0177(2) Uani 1 1 d . . . . .
C68 C 0.50910(11) -0.02929(10) 0.11467(8) 0.0241(3) Uani 1 1 d . . . . .
H68 H 0.568288 -0.049561 0.106765 0.029 Uiso 1 1 calc R U . . .
C69 C 0.50350(11) 0.03276(9) 0.16316(8) 0.0216(3) Uani 1 1 d . . . . .
H69 H 0.559173 0.064174 0.195383 0.026 Uiso 1 1 calc R U . . .
C77 C 0.38284(13) -0.12216(10) 0.02075(8) 0.0269(3) Uani 1 1 d . . . . .
H77A H 0.321096 -0.114368 -0.006503 0.040 Uiso 1 1 calc R U . . .
H77B H 0.367304 -0.182547 0.038982 0.040 Uiso 1 1 calc R U . . .
H77C H 0.440692 -0.113265 -0.009452 0.040 Uiso 1 1 calc R U . . .
S1T S 0.82017(5) -0.03946(4) 0.10748(3) 0.02054(15) Uani 0.7119(19) 1 d D . P A
1
S1TB S 0.77849(14) -0.05720(11) 0.13211(9) 0.0261(4) Uani 0.2881(19) 1 d D . P
A 2
F1T F 0.90205(9) 0.08134(8) 0.20587(6) 0.0471(3) Uani 1 1 d . . . . .
F2T F 0.74277(13) 0.01111(13) 0.21815(8) 0.0501(5) Uani 0.7119(19) 1 d . . P A
1
F2TB F 0.7650(9) 0.1024(7) 0.1613(4) 0.0487(6) Uani 0.2881(19) 1 d . . P A 2
F3T F 0.7761(3) 0.1104(2) 0.13785(11) 0.0487(6) Uani 0.7119(19) 1 d . . P A 1
F3TB F 0.8887(4) 0.0995(4) 0.0967(3) 0.083(2) Uani 0.2881(19) 1 d . . P A 2
O1T O 0.71670(8) -0.06579(9) 0.07028(6) 0.0332(3) Uani 1 1 d . . . . .
O2T O 0.8497(4) -0.1047(3) 0.14986(19) 0.0415(9) Uani 0.7119(19) 1 d . . P A 1
O2TB O 0.8677(8) -0.0892(8) 0.1273(5) 0.055(3) Uani 0.2881(19) 1 d . . P A 2
O3T O 0.89997(12) 0.00987(12) 0.06546(8) 0.0327(4) Uani 0.7119(19) 1 d . . P A
1
O3TB O 0.7207(4) -0.0844(3) 0.1910(2) 0.0384(11) Uani 0.2881(19) 1 d . . P A 2
C1T C 0.8107(2) 0.0467(2) 0.17146(14) 0.0322(6) Uani 0.7119(19) 1 d D . P A 1
C1TB C 0.8321(6) 0.0590(5) 0.1485(4) 0.0322(6) Uani 0.2881(19) 1 d D . P A 2
N1S N 0.25690(12) 0.39110(10) 0.97654(8) 0.0356(3) Uani 1 1 d . . . . .
C1S C 0.18756(12) 0.41565(10) 0.98900(8) 0.0262(3) Uani 1 1 d . . . . .
C2S C 0.10021(13) 0.44838(13) 1.00575(11) 0.0415(4) Uani 1 1 d . . . . .
H2SA H 0.036323 0.412144 0.980103 0.062 Uiso 1 1 calc R U . . .
H2SB H 0.112737 0.510672 0.992148 0.062 Uiso 1 1 calc R U . . .
H2SC H 0.092576 0.444439 1.056301 0.062 Uiso 1 1 calc R U . . .
N3S N 0.54444(13) 1.05874(10) 0.34056(8) 0.0388(3) Uani 1 1 d . . . . .
C3S C 0.54530(14) 0.98645(12) 0.33178(8) 0.0322(3) Uani 1 1 d . . . . .
C4S C 0.54601(16) 0.89415(12) 0.31804(10) 0.0393(4) Uani 1 1 d . . . . .
H4SA H 0.483033 0.853546 0.334428 0.059 Uiso 1 1 calc R U . . .
H4SB H 0.607728 0.882983 0.342959 0.059 Uiso 1 1 calc R U . . .
H4SC H 0.547731 0.884107 0.267524 0.059 Uiso 1 1 calc R U . . .
C101 C 0.28692(10) 0.22345(8) 0.51681(7) 0.0170(2) Uani 1 1 d . . . . .
C102 C 0.38316(10) 0.25868(9) 0.48868(7) 0.0205(3) Uani 1 1 d . . . . .
H102 H 0.403483 0.320297 0.478555 0.025 Uiso 1 1 calc R U . . .
C103 C 0.45041(11) 0.20687(10) 0.47491(8) 0.0257(3) Uani 1 1 d . . . . .
H103 H 0.514705 0.233616 0.455695 0.031 Uiso 1 1 calc R U . . .
C104 C 0.42387(12) 0.11686(11) 0.48912(8) 0.0271(3) Uani 1 1 d . . . . .
H104 H 0.469353 0.081477 0.479887 0.032 Uiso 1 1 calc R U . . .
C105 C 0.32903(12) 0.07924(10) 0.51724(8) 0.0243(3) Uani 1 1 d . . . . .
H105 H 0.309570 0.017627 0.527436 0.029 Uiso 1 1 calc R U . . .
C106 C 0.26278(11) 0.13142(9) 0.53045(7) 0.0202(2) Uani 1 1 d . . . . .
H106 H 0.198516 0.104024 0.549475 0.024 Uiso 1 1 calc R U . . .
C107 C 0.17532(10) 0.27466(8) 0.61361(7) 0.0162(2) Uani 1 1 d . . . . .
C108 C 0.24135(10) 0.25366(9) 0.66736(7) 0.0187(2) Uani 1 1 d . . . . .
H108 H 0.300256 0.235693 0.654925 0.022 Uiso 1 1 calc R U . . .
C109 C 0.22418(11) 0.25805(9) 0.73828(7) 0.0212(3) Uani 1 1 d . . . . .
H109 H 0.270865 0.243133 0.772896 0.025 Uiso 1 1 calc R U . . .
C110 C 0.13906(11) 0.28414(9) 0.75823(7) 0.0224(3) Uani 1 1 d . . . . .
H110 H 0.127261 0.287730 0.806431 0.027 Uiso 1 1 calc R U . . .
C111 C 0.07115(11) 0.30501(9) 0.70671(7) 0.0218(3) Uani 1 1 d . . . . .
H111 H 0.012180 0.322519 0.719624 0.026 Uiso 1 1 calc R U . . .
C112 C 0.08958(10) 0.30024(9) 0.63605(7) 0.0193(2) Uani 1 1 d . . . . .
H112 H 0.042276 0.314877 0.601731 0.023 Uiso 1 1 calc R U . . .
C113 C 0.23938(10) 0.38572(8) 0.51639(6) 0.0166(2) Uani 1 1 d . . . . .
C114 C 0.17296(10) 0.43287(9) 0.48514(7) 0.0191(2) Uani 1 1 d . . . . .
H114 H 0.105138 0.400261 0.466885 0.023 Uiso 1 1 calc R U . . .
C115 C 0.20202(11) 0.52553(9) 0.47966(8) 0.0221(3) Uani 1 1 d . . . . .
H115 H 0.154057 0.554473 0.458390 0.027 Uiso 1 1 calc R U . . .
C116 C 0.30107(11) 0.57563(9) 0.50527(7) 0.0226(3) Uani 1 1 d . . . . .
H116 H 0.321668 0.638600 0.501206 0.027 Uiso 1 1 calc R U . . .
C117 C 0.36920(11) 0.53161(9) 0.53692(7) 0.0221(3) Uani 1 1 d . . . . .
H117 H 0.437027 0.564605 0.554871 0.027 Uiso 1 1 calc R U . . .
C118 C 0.33811(11) 0.43898(9) 0.54237(7) 0.0196(2) Uani 1 1 d . . . . .
H118 H 0.385876 0.410596 0.564669 0.024 Uiso 1 1 calc R U . . .
C119 C 0.09708(10) 0.22831(8) 0.47850(7) 0.0173(2) Uani 1 1 d . . . . .
C120 C 0.00985(11) 0.16526(9) 0.50084(8) 0.0238(3) Uani 1 1 d . . . . .
H120 H 0.006374 0.154721 0.549594 0.029 Uiso 1 1 calc R U . . .
C121 C -0.07218(12) 0.11730(10) 0.45429(9) 0.0284(3) Uani 1 1 d . . . . .
H121 H -0.129695 0.074952 0.471638 0.034 Uiso 1 1 calc R U . . .
C122 C -0.06984(12) 0.13134(10) 0.38291(8) 0.0264(3) Uani 1 1 d . . . . .
H122 H -0.125414 0.098915 0.351047 0.032 Uiso 1 1 calc R U . . .
C123 C 0.01477(12) 0.19338(10) 0.35868(8) 0.0237(3) Uani 1 1 d . . . . .
H123 H 0.017396 0.203819 0.309872 0.028 Uiso 1 1 calc R U . . .
C124 C 0.09593(10) 0.24045(9) 0.40576(7) 0.0192(2) Uani 1 1 d . . . . .
H124 H 0.153084 0.282650 0.387889 0.023 Uiso 1 1 calc R U . . .
B1 B 0.20017(11) 0.27800(9) 0.53064(7) 0.0157(2) Uani 1 1 d . . . . .
C125 C 0.84824(10) 0.30027(9) 0.88694(7) 0.0179(2) Uani 1 1 d . . . . .
C126 C 0.92732(10) 0.25930(9) 0.87492(7) 0.0199(2) Uani 1 1 d . . . . .
H126 H 0.945590 0.255106 0.828174 0.024 Uiso 1 1 calc R U . . .
C127 C 0.98024(11) 0.22451(10) 0.92836(8) 0.0238(3) Uani 1 1 d . . . . .
H127 H 1.033741 0.198149 0.917720 0.029 Uiso 1 1 calc R U . . .
C128 C 0.95437(13) 0.22859(11) 0.99718(8) 0.0296(3) Uani 1 1 d . . . . .
H128 H 0.988975 0.204160 1.033821 0.036 Uiso 1 1 calc R U . . .
C129 C 0.87728(12) 0.26887(11) 1.01155(8) 0.0280(3) Uani 1 1 d . . . . .
H129 H 0.859032 0.272290 1.058375 0.034 Uiso 1 1 calc R U . . .
C130 C 0.82624(11) 0.30452(10) 0.95729(7) 0.0226(3) Uani 1 1 d . . . . .
H130 H 0.774628 0.332720 0.968602 0.027 Uiso 1 1 calc R U . . .
C131 C 0.67735(10) 0.34981(9) 0.84730(7) 0.0190(2) Uani 1 1 d . . . . .
C132 C 0.66705(11) 0.42427(10) 0.88531(7) 0.0226(3) Uani 1 1 d . . . . .
H132 H 0.724839 0.475826 0.890661 0.027 Uiso 1 1 calc R U . . .
C133 C 0.57569(12) 0.42559(11) 0.91543(8) 0.0270(3) Uani 1 1 d . . . . .
H133 H 0.573060 0.476841 0.941679 0.032 Uiso 1 1 calc R U . . .
C134 C 0.48856(12) 0.35259(12) 0.90735(8) 0.0299(3) Uani 1 1 d . . . . .
H134 H 0.426191 0.353318 0.927820 0.036 Uiso 1 1 calc R U . . .
C135 C 0.49433(12) 0.27855(11) 0.86881(9) 0.0291(3) Uani 1 1 d . . . . .
H135 H 0.435160 0.228280 0.862095 0.035 Uiso 1 1 calc R U . . .
C136 C 0.58689(11) 0.27772(10) 0.83984(8) 0.0245(3) Uani 1 1 d . . . . .
H136 H 0.588860 0.226047 0.813873 0.029 Uiso 1 1 calc R U . . .
C137 C 0.77550(10) 0.27942(9) 0.75109(7) 0.0192(2) Uani 1 1 d . . . . .
C138 C 0.79720(11) 0.31164(10) 0.68384(7) 0.0223(3) Uani 1 1 d . . . . .
H138 H 0.821619 0.374250 0.678481 0.027 Uiso 1 1 calc R U . . .
C139 C 0.78442(13) 0.25560(11) 0.62458(8) 0.0286(3) Uani 1 1 d . . . . .
H139 H 0.800303 0.280376 0.580168 0.034 Uiso 1 1 calc R U . . .
C140 C 0.74860(14) 0.16383(11) 0.63035(8) 0.0313(3) Uani 1 1 d . . . . .
H140 H 0.740021 0.125428 0.590195 0.038 Uiso 1 1 calc R U . . .
C141 C 0.72556(13) 0.12907(10) 0.69546(9) 0.0292(3) Uani 1 1 d . . . . .
H141 H 0.700303 0.066406 0.700150 0.035 Uiso 1 1 calc R U . . .
C142 C 0.73938(11) 0.18597(9) 0.75420(8) 0.0235(3) Uani 1 1 d . . . . .
H142 H 0.723689 0.160450 0.798395 0.028 Uiso 1 1 calc R U . . .
C143 C 0.86520(10) 0.44395(9) 0.80724(7) 0.0182(2) Uani 1 1 d . . . . .
C144 C 0.82661(11) 0.50525(9) 0.76761(8) 0.0223(3) Uani 1 1 d . . . . .
H144 H 0.755400 0.488084 0.750195 0.027 Uiso 1 1 calc R U . . .
C145 C 0.88723(12) 0.58962(10) 0.75259(8) 0.0254(3) Uani 1 1 d . . . . .
H145 H 0.857950 0.627534 0.723924 0.030 Uiso 1 1 calc R U . . .
C146 C 0.99058(12) 0.61866(10) 0.77941(9) 0.0273(3) Uani 1 1 d . . . . .
H146 H 1.031937 0.677057 0.770915 0.033 Uiso 1 1 calc R U . . .
C147 C 1.03187(12) 0.56055(10) 0.81879(9) 0.0275(3) Uani 1 1 d . . . . .
H147 H 1.102349 0.579213 0.837678 0.033 Uiso 1 1 calc R U . . .
C148 C 0.97070(11) 0.47454(9) 0.83102(8) 0.0223(3) Uani 1 1 d . . . . .
H148 H 1.002046 0.435272 0.856514 0.027 Uiso 1 1 calc R U . . .
B2 B 0.79100(11) 0.34375(10) 0.82214(8) 0.0174(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 O3 1.9586(10) . ?
Co1 N1 2.1488(11) . ?
Co1 N2 2.3407(11) . ?
Co1 N3 2.0263(11) . ?
Co1 N4 2.0210(12) . ?
Co2 O3 1.9769(10) . ?
Co2 N41 2.1411(11) . ?
Co2 N42 2.3820(11) . ?
Co2 N43 1.9924(12) . ?
Co2 N44 2.0148(11) . ?
O3 H3 0.767(19) . ?
N1 C1 1.4919(17) . ?
N1 C2 1.4905(17) . ?
N1 C4 1.4840(17) . ?
N2 C3 1.4791(17) . ?
N2 C5 1.4803(16) . ?
N2 C25 1.4837(16) . ?
N3 C6 1.3288(16) . ?
N3 C9 1.3855(16) . ?
N4 C26 1.3274(17) . ?
N4 C29 1.3864(17) . ?
N7 C6 1.3444(16) . ?
N7 C8 1.3831(17) . ?
N7 C17 1.4673(17) . ?
N27 C26 1.3416(17) . ?
N27 C28 1.3822(18) . ?
N27 C37 1.4625(18) . ?
N41 C41 1.4894(17) . ?
N41 C42 1.4931(17) . ?
N41 C44 1.4874(17) . ?
N42 C43 1.4859(17) . ?
N42 C45 1.4840(17) . ?
N42 C65 1.4821(17) . ?
N43 C46 1.3294(16) . ?
N43 C49 1.3864(17) . ?
N44 C66 1.3239(17) . ?
N44 C69 1.3878(17) . ?
N47 C46 1.3446(17) . ?
N47 C48 1.3824(17) . ?
N47 C57 1.4579(17) . ?
N67 C66 1.3496(17) . ?
N67 C68 1.3806(19) . ?
N67 C77 1.4559(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.5301(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5152(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.4905(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3596(19) . ?
C9 H9 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.4938(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.355(2) . ?
C29 H29 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5148(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.4983(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.354(2) . ?
C49 H49 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.4940(18) . ?
C68 H68 0.9500 . ?
C68 C69 1.355(2) . ?
C69 H69 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
S1T O1T 1.4595(12) . ?
S1T O2T 1.426(4) . ?
S1T O3T 1.4374(17) . ?
S1T C1T 1.845(3) . ?
S1TB O1T 1.3751(18) . ?
S1TB O2TB 1.422(10) . ?
S1TB O3TB 1.416(5) . ?
S1TB C1TB 1.772(8) . ?
F1T C1T 1.317(3) . ?
F1T C1TB 1.365(8) . ?
F2T C1T 1.335(3) . ?
F2TB C1TB 1.298(13) . ?
F3T C1T 1.353(4) . ?
F3TB C1TB 1.346(9) . ?
N1S C1S 1.135(2) . ?
C1S C2S 1.451(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C3S 1.141(2) . ?
C3S C4S 1.463(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C101 C102 1.4037(18) . ?
C101 C106 1.4130(18) . ?
C101 B1 1.649(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.399(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.385(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.394(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.390(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.4044(18) . ?
C107 C112 1.4062(18) . ?
C107 B1 1.6428(19) . ?
C108 H108 0.9500 . ?
C108 C109 1.3959(19) . ?
C109 H109 0.9500 . ?
C109 C110 1.386(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.391(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.3959(19) . ?
C112 H112 0.9500 . ?
C113 C114 1.4037(18) . ?
C113 C118 1.4068(18) . ?
C113 B1 1.6487(19) . ?
C114 H114 0.9500 . ?
C114 C115 1.3968(18) . ?
C115 H115 0.9500 . ?
C115 C116 1.393(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.390(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.3966(18) . ?
C118 H118 0.9500 . ?
C119 C120 1.4022(18) . ?
C119 C124 1.4046(18) . ?
C119 B1 1.6422(19) . ?
C120 H120 0.9500 . ?
C120 C121 1.398(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.385(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.386(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.3920(19) . ?
C124 H124 0.9500 . ?
C125 C126 1.4075(18) . ?
C125 C130 1.4026(19) . ?
C125 B2 1.6541(19) . ?
C126 H126 0.9500 . ?
C126 C127 1.3965(19) . ?
C127 H127 0.9500 . ?
C127 C128 1.390(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.387(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.401(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.408(2) . ?
C131 C136 1.407(2) . ?
C131 B2 1.654(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.394(2) . ?
C133 H133 0.9500 . ?
C133 C134 1.388(2) . ?
C134 H134 0.9500 . ?
C134 C135 1.387(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.396(2) . ?
C136 H136 0.9500 . ?
C137 C138 1.4057(19) . ?
C137 C142 1.4076(19) . ?
C137 B2 1.648(2) . ?
C138 H138 0.9500 . ?
C138 C139 1.396(2) . ?
C139 H139 0.9500 . ?
C139 C140 1.388(2) . ?
C140 H140 0.9500 . ?
C140 C141 1.384(2) . ?
C141 H141 0.9500 . ?
C141 C142 1.395(2) . ?
C142 H142 0.9500 . ?
C143 C144 1.4058(19) . ?
C143 C148 1.4003(19) . ?
C143 B2 1.646(2) . ?
C144 H144 0.9500 . ?
C144 C145 1.389(2) . ?
C145 H145 0.9500 . ?
C145 C146 1.389(2) . ?
C146 H146 0.9500 . ?
C146 C147 1.384(2) . ?
C147 H147 0.9500 . ?
C147 C148 1.399(2) . ?
C148 H148 0.9500 . ?

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
O3 Co1 N1 98.32(4) . . ?
O3 Co1 N2 175.98(4) . . ?
O3 Co1 N3 102.31(4) . . ?
O3 Co1 N4 106.24(4) . . ?
N1 Co1 N2 79.67(4) . . ?
N3 Co1 N1 122.73(4) . . ?
N3 Co1 N2 76.11(4) . . ?
N4 Co1 N1 109.04(5) . . ?
N4 Co1 N2 77.75(4) . . ?
N4 Co1 N3 115.10(4) . . ?
O3 Co2 N41 101.42(4) . . ?
O3 Co2 N42 175.43(4) . . ?
O3 Co2 N43 106.13(4) . . ?
O3 Co2 N44 99.46(4) . . ?
N41 Co2 N42 80.08(4) . . ?
N43 Co2 N41 110.24(5) . . ?
N43 Co2 N42 77.18(4) . . ?
N43 Co2 N44 118.51(5) . . ?
N44 Co2 N41 118.01(5) . . ?
N44 Co2 N42 76.08(4) . . ?
Co1 O3 Co2 134.73(6) . . ?
Co1 O3 H3 114.7(14) . . ?
Co2 O3 H3 110.5(14) . . ?
C1 N1 Co1 112.42(8) . . ?
C2 N1 Co1 109.23(8) . . ?
C2 N1 C1 109.17(10) . . ?
C4 N1 Co1 108.00(8) . . ?
C4 N1 C1 107.97(10) . . ?
C4 N1 C2 110.02(10) . . ?
C3 N2 Co1 106.03(7) . . ?
C3 N2 C5 111.77(10) . . ?
C3 N2 C25 111.30(10) . . ?
C5 N2 Co1 109.13(7) . . ?
C5 N2 C25 110.86(10) . . ?
C25 N2 Co1 107.53(8) . . ?
C6 N3 Co1 119.37(9) . . ?
C6 N3 C9 106.25(11) . . ?
C9 N3 Co1 133.88(9) . . ?
C26 N4 Co1 117.69(9) . . ?
C26 N4 C29 106.07(11) . . ?
C29 N4 Co1 136.23(9) . . ?
C6 N7 C8 107.52(11) . . ?
C6 N7 C17 126.83(11) . . ?
C8 N7 C17 125.63(11) . . ?
C26 N27 C28 107.34(12) . . ?
C26 N27 C37 126.78(12) . . ?
C28 N27 C37 125.88(12) . . ?
C41 N41 Co2 114.96(8) . . ?
C41 N41 C42 109.29(11) . . ?
C42 N41 Co2 107.26(8) . . ?
C44 N41 Co2 109.20(8) . . ?
C44 N41 C41 106.49(10) . . ?
C44 N41 C42 109.58(10) . . ?
C43 N42 Co2 104.22(8) . . ?
C45 N42 Co2 107.85(8) . . ?
C45 N42 C43 111.63(10) . . ?
C65 N42 Co2 109.54(8) . . ?
C65 N42 C43 110.96(10) . . ?
C65 N42 C45 112.26(10) . . ?
C46 N43 Co2 119.86(9) . . ?
C46 N43 C49 106.23(11) . . ?
C49 N43 Co2 133.81(9) . . ?
C66 N44 Co2 120.27(9) . . ?
C66 N44 C69 106.33(11) . . ?
C69 N44 Co2 133.03(9) . . ?
C46 N47 C48 107.50(11) . . ?
C46 N47 C57 127.22(11) . . ?
C48 N47 C57 125.22(12) . . ?
C66 N67 C68 107.62(11) . . ?
C66 N67 C77 127.06(12) . . ?
C68 N67 C77 125.31(12) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C41 111.19(10) . . ?
H1A C1 H1B 108.0 . . ?
C41 C1 H1A 109.4 . . ?
C41 C1 H1B 109.4 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.52(11) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N2 C3 C2 110.04(10) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 C6 107.55(10) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N3 C6 N7 110.84(11) . . ?
N3 C6 C5 121.64(11) . . ?
N7 C6 C5 127.49(11) . . ?
N7 C8 H8 126.8 . . ?
C9 C8 N7 106.39(11) . . ?
C9 C8 H8 126.8 . . ?
N3 C9 H9 125.5 . . ?
C8 C9 N3 109.00(11) . . ?
C8 C9 H9 125.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C25 H25A 109.9 . . ?
N2 C25 H25B 109.9 . . ?
N2 C25 C26 108.79(10) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
N4 C26 N27 111.03(12) . . ?
N4 C26 C25 122.80(11) . . ?
N27 C26 C25 125.99(12) . . ?
N27 C28 H28 126.7 . . ?
C29 C28 N27 106.56(12) . . ?
C29 C28 H28 126.7 . . ?
N4 C29 H29 125.5 . . ?
C28 C29 N4 108.98(12) . . ?
C28 C29 H29 125.5 . . ?
N27 C37 H37A 109.5 . . ?
N27 C37 H37B 109.5 . . ?
N27 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N41 C41 C1 113.58(11) . . ?
N41 C41 H41A 108.9 . . ?
N41 C41 H41B 108.9 . . ?
C1 C41 H41A 108.9 . . ?
C1 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N41 C42 H42A 109.4 . . ?
N41 C42 H42B 109.4 . . ?
N41 C42 C43 111.27(11) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
N42 C43 C42 109.75(11) . . ?
N42 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.9 . . ?
N42 C45 H45B 109.9 . . ?
N42 C45 C46 109.14(10) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N43 C46 N47 110.69(11) . . ?
N43 C46 C45 122.71(12) . . ?
N47 C46 C45 126.04(12) . . ?
N47 C48 H48 126.7 . . ?
C49 C48 N47 106.55(12) . . ?
C49 C48 H48 126.7 . . ?
N43 C49 H49 125.5 . . ?
C48 C49 N43 109.03(12) . . ?
C48 C49 H49 125.5 . . ?
N47 C57 H57A 109.5 . . ?
N47 C57 H57B 109.5 . . ?
N47 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N42 C65 H65A 109.8 . . ?
N42 C65 H65B 109.8 . . ?
N42 C65 C66 109.16(10) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
N44 C66 N67 110.58(12) . . ?
N44 C66 C65 123.22(12) . . ?
N67 C66 C65 126.19(12) . . ?
N67 C68 H68 126.8 . . ?
C69 C68 N67 106.35(12) . . ?
C69 C68 H68 126.8 . . ?
N44 C69 H69 125.4 . . ?
C68 C69 N44 109.11(12) . . ?
C68 C69 H69 125.4 . . ?
N67 C77 H77A 109.5 . . ?
N67 C77 H77B 109.5 . . ?
N67 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O1T S1T C1T 103.38(11) . . ?
O2T S1T O1T 117.0(2) . . ?
O2T S1T O3T 114.5(2) . . ?
O2T S1T C1T 103.9(2) . . ?
O3T S1T O1T 113.51(9) . . ?
O3T S1T C1T 102.01(13) . . ?
O1T S1TB O2TB 113.7(5) . . ?
O1T S1TB O3TB 113.0(2) . . ?
O1T S1TB C1TB 106.0(3) . . ?
O2TB S1TB C1TB 103.4(6) . . ?
O3TB S1TB O2TB 116.0(5) . . ?
O3TB S1TB C1TB 103.0(3) . . ?
F1T C1T S1T 109.96(18) . . ?
F1T C1T F2T 108.0(2) . . ?
F1T C1T F3T 110.9(3) . . ?
F2T C1T S1T 110.5(2) . . ?
F2T C1T F3T 107.8(3) . . ?
F3T C1T S1T 109.7(2) . . ?
F1T C1TB S1TB 114.9(5) . . ?
F2TB C1TB S1TB 114.9(7) . . ?
F2TB C1TB F1T 102.2(6) . . ?
F2TB C1TB F3TB 108.5(7) . . ?
F3TB C1TB S1TB 112.9(6) . . ?
F3TB C1TB F1T 102.1(6) . . ?
N1S C1S C2S 178.93(19) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C3S C4S 178.12(18) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C102 C101 C106 115.00(12) . . ?
C102 C101 B1 126.06(11) . . ?
C106 C101 B1 118.86(11) . . ?
C101 C102 H102 118.6 . . ?
C103 C102 C101 122.76(13) . . ?
C103 C102 H102 118.6 . . ?
C102 C103 H103 119.8 . . ?
C104 C103 C102 120.44(14) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 120.7 . . ?
C103 C104 C105 118.64(14) . . ?
C105 C104 H104 120.7 . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.34(13) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 H106 118.6 . . ?
C105 C106 C101 122.83(13) . . ?
C105 C106 H106 118.6 . . ?
C108 C107 C112 115.30(12) . . ?
C108 C107 B1 123.19(11) . . ?
C112 C107 B1 121.31(11) . . ?
C107 C108 H108 118.6 . . ?
C109 C108 C107 122.84(13) . . ?
C109 C108 H108 118.6 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.05(13) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C111 119.09(13) . . ?
C111 C110 H110 120.5 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.06(13) . . ?
C112 C111 H111 120.0 . . ?
C107 C112 H112 118.7 . . ?
C111 C112 C107 122.67(13) . . ?
C111 C112 H112 118.7 . . ?
C114 C113 C118 114.90(12) . . ?
C114 C113 B1 122.61(11) . . ?
C118 C113 B1 122.07(11) . . ?
C113 C114 H114 118.5 . . ?
C115 C114 C113 123.02(13) . . ?
C115 C114 H114 118.5 . . ?
C114 C115 H115 119.9 . . ?
C116 C115 C114 120.22(13) . . ?
C116 C115 H115 119.9 . . ?
C115 C116 H116 120.7 . . ?
C117 C116 C115 118.64(12) . . ?
C117 C116 H116 120.7 . . ?
C116 C117 H117 119.9 . . ?
C116 C117 C118 120.13(13) . . ?
C118 C117 H117 119.9 . . ?
C113 C118 H118 118.5 . . ?
C117 C118 C113 123.09(13) . . ?
C117 C118 H118 118.5 . . ?
C120 C119 C124 115.16(12) . . ?
C120 C119 B1 123.82(12) . . ?
C124 C119 B1 120.72(11) . . ?
C119 C120 H120 118.7 . . ?
C121 C120 C119 122.65(14) . . ?
C121 C120 H120 118.7 . . ?
C120 C121 H121 119.9 . . ?
C122 C121 C120 120.17(14) . . ?
C122 C121 H121 119.9 . . ?
C121 C122 H122 120.5 . . ?
C121 C122 C123 119.01(13) . . ?
C123 C122 H122 120.5 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.08(13) . . ?
C124 C123 H123 120.0 . . ?
C119 C124 H124 118.5 . . ?
C123 C124 C119 122.93(13) . . ?
C123 C124 H124 118.5 . . ?
C107 B1 C101 110.59(10) . . ?
C107 B1 C113 103.34(10) . . ?
C113 B1 C101 114.35(10) . . ?
C119 B1 C101 105.05(10) . . ?
C119 B1 C107 112.32(10) . . ?
C119 B1 C113 111.41(10) . . ?
C126 C125 B2 121.25(12) . . ?
C130 C125 C126 115.04(12) . . ?
C130 C125 B2 123.65(12) . . ?
C125 C126 H126 118.4 . . ?
C127 C126 C125 123.20(13) . . ?
C127 C126 H126 118.4 . . ?
C126 C127 H127 120.1 . . ?
C128 C127 C126 119.77(13) . . ?
C128 C127 H127 120.1 . . ?
C127 C128 H128 120.5 . . ?
C129 C128 C127 119.02(14) . . ?
C129 C128 H128 120.5 . . ?
C128 C129 H129 119.9 . . ?
C128 C129 C130 120.27(14) . . ?
C130 C129 H129 119.9 . . ?
C125 C130 H130 118.7 . . ?
C129 C130 C125 122.68(13) . . ?
C129 C130 H130 118.7 . . ?
C132 C131 B2 121.99(12) . . ?
C136 C131 C132 114.76(13) . . ?
C136 C131 B2 122.85(12) . . ?
C131 C132 H132 118.6 . . ?
C133 C132 C131 122.81(14) . . ?
C133 C132 H132 118.6 . . ?
C132 C133 H133 119.8 . . ?
C134 C133 C132 120.49(15) . . ?
C134 C133 H133 119.8 . . ?
C133 C134 H134 120.7 . . ?
C135 C134 C133 118.68(14) . . ?
C135 C134 H134 120.7 . . ?
C134 C135 H135 119.9 . . ?
C134 C135 C136 120.16(15) . . ?
C136 C135 H135 119.9 . . ?
C131 C136 H136 118.5 . . ?
C135 C136 C131 123.07(15) . . ?
C135 C136 H136 118.5 . . ?
C138 C137 C142 114.81(13) . . ?
C138 C137 B2 123.97(12) . . ?
C142 C137 B2 121.21(12) . . ?
C137 C138 H138 118.6 . . ?
C139 C138 C137 122.83(14) . . ?
C139 C138 H138 118.6 . . ?
C138 C139 H139 119.9 . . ?
C140 C139 C138 120.20(14) . . ?
C140 C139 H139 119.9 . . ?
C139 C140 H140 120.5 . . ?
C141 C140 C139 119.01(14) . . ?
C141 C140 H140 120.5 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.05(14) . . ?
C142 C141 H141 120.0 . . ?
C137 C142 H142 118.5 . . ?
C141 C142 C137 123.10(14) . . ?
C141 C142 H142 118.5 . . ?
C144 C143 B2 121.63(12) . . ?
C148 C143 C144 114.67(12) . . ?
C148 C143 B2 123.69(12) . . ?
C143 C144 H144 118.3 . . ?
C145 C144 C143 123.38(13) . . ?
C145 C144 H144 118.3 . . ?
C144 C145 H145 119.9 . . ?
C146 C145 C144 120.12(14) . . ?
C146 C145 H145 119.9 . . ?
C145 C146 H146 120.8 . . ?
C147 C146 C145 118.45(14) . . ?
C147 C146 H146 120.8 . . ?
C146 C147 H147 119.7 . . ?
C146 C147 C148 120.56(14) . . ?
C148 C147 H147 119.7 . . ?
C143 C148 H148 118.6 . . ?
C147 C148 C143 122.72(13) . . ?
C147 C148 H148 118.6 . . ?
C131 B2 C125 107.40(10) . . ?
C137 B2 C125 109.11(10) . . ?
C137 B2 C131 111.12(11) . . ?
C143 B2 C125 108.99(10) . . ?
C143 B2 C131 110.43(11) . . ?
C143 B2 C137 109.71(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C41 48.97(12) . . . . ?
Co1 N1 C2 C3 44.08(12) . . . . ?
Co1 N2 C3 C2 36.74(12) . . . . ?
Co1 N2 C5 C6 25.56(11) . . . . ?
Co1 N2 C25 C26 23.96(12) . . . . ?
Co1 N3 C6 N7 -172.61(8) . . . . ?
Co1 N3 C6 C5 9.11(16) . . . . ?
Co1 N3 C9 C8 171.12(9) . . . . ?
Co1 N4 C26 N27 -178.47(9) . . . . ?
Co1 N4 C26 C25 6.09(17) . . . . ?
Co1 N4 C29 C28 178.80(11) . . . . ?
Co2 N41 C41 C1 41.08(13) . . . . ?
Co2 N41 C42 C43 49.82(12) . . . . ?
Co2 N42 C43 C42 36.02(12) . . . . ?
Co2 N42 C45 C46 18.45(12) . . . . ?
Co2 N42 C65 C66 11.99(13) . . . . ?
Co2 N43 C46 N47 177.60(8) . . . . ?
Co2 N43 C46 C45 5.74(17) . . . . ?
Co2 N43 C49 C48 -176.50(10) . . . . ?
Co2 N44 C66 N67 173.52(9) . . . . ?
Co2 N44 C66 C65 -5.31(17) . . . . ?
Co2 N44 C69 C68 -172.82(10) . . . . ?
N1 C1 C41 N41 -125.81(12) . . . . ?
N1 C2 C3 N2 -55.92(15) . . . . ?
N2 C5 C6 N3 -24.70(16) . . . . ?
N2 C5 C6 N7 157.34(12) . . . . ?
N2 C25 C26 N4 -22.16(17) . . . . ?
N2 C25 C26 N27 163.10(12) . . . . ?
N7 C8 C9 N3 0.24(15) . . . . ?
N27 C28 C29 N4 -0.56(17) . . . . ?
N41 C42 C43 N42 -60.15(14) . . . . ?
N42 C45 C46 N43 -17.82(17) . . . . ?
N42 C45 C46 N47 171.61(12) . . . . ?
N42 C65 C66 N44 -6.04(18) . . . . ?
N42 C65 C66 N67 175.31(12) . . . . ?
N47 C48 C49 N43 -0.33(15) . . . . ?
N67 C68 C69 N44 0.41(16) . . . . ?
C1 N1 C2 C3 167.37(11) . . . . ?
C2 N1 C1 C41 -72.40(13) . . . . ?
C3 N2 C5 C6 142.51(11) . . . . ?
C3 N2 C25 C26 -91.76(12) . . . . ?
C4 N1 C1 C41 168.00(11) . . . . ?
C4 N1 C2 C3 -74.31(14) . . . . ?
C5 N2 C3 C2 -82.07(13) . . . . ?
C5 N2 C25 C26 143.17(11) . . . . ?
C6 N3 C9 C8 -0.37(14) . . . . ?
C6 N7 C8 C9 -0.03(14) . . . . ?
C8 N7 C6 N3 -0.21(14) . . . . ?
C8 N7 C6 C5 177.94(12) . . . . ?
C9 N3 C6 N7 0.36(14) . . . . ?
C9 N3 C6 C5 -177.92(11) . . . . ?
C17 N7 C6 N3 -178.81(12) . . . . ?
C17 N7 C6 C5 -0.7(2) . . . . ?
C17 N7 C8 C9 178.60(12) . . . . ?
C25 N2 C3 C2 153.37(11) . . . . ?
C25 N2 C5 C6 -92.68(12) . . . . ?
C26 N4 C29 C28 -0.01(16) . . . . ?
C26 N27 C28 C29 0.91(17) . . . . ?
C28 N27 C26 N4 -0.96(16) . . . . ?
C28 N27 C26 C25 174.31(13) . . . . ?
C29 N4 C26 N27 0.60(15) . . . . ?
C29 N4 C26 C25 -174.84(12) . . . . ?
C37 N27 C26 N4 179.03(13) . . . . ?
C37 N27 C26 C25 -5.7(2) . . . . ?
C37 N27 C28 C29 -179.07(14) . . . . ?
C41 N41 C42 C43 175.05(11) . . . . ?
C42 N41 C41 C1 -79.57(13) . . . . ?
C43 N42 C45 C46 -95.46(13) . . . . ?
C43 N42 C65 C66 126.52(12) . . . . ?
C44 N41 C41 C1 162.14(11) . . . . ?
C44 N41 C42 C43 -68.61(14) . . . . ?
C45 N42 C43 C42 152.16(11) . . . . ?
C45 N42 C65 C66 -107.80(12) . . . . ?
C46 N43 C49 C48 -0.20(15) . . . . ?
C46 N47 C48 C49 0.74(15) . . . . ?
C48 N47 C46 N43 -0.91(15) . . . . ?
C48 N47 C46 C45 170.62(13) . . . . ?
C49 N43 C46 N47 0.69(15) . . . . ?
C49 N43 C46 C45 -171.17(12) . . . . ?
C57 N47 C46 N43 -178.16(13) . . . . ?
C57 N47 C46 C45 -6.6(2) . . . . ?
C57 N47 C48 C49 178.07(13) . . . . ?
C65 N42 C43 C42 -81.80(13) . . . . ?
C65 N42 C45 C46 139.22(11) . . . . ?
C66 N44 C69 C68 -0.02(16) . . . . ?
C66 N67 C68 C69 -0.64(16) . . . . ?
C68 N67 C66 N44 0.66(15) . . . . ?
C68 N67 C66 C65 179.44(13) . . . . ?
C69 N44 C66 N67 -0.40(15) . . . . ?
C69 N44 C66 C65 -179.23(12) . . . . ?
C77 N67 C66 N44 -178.22(13) . . . . ?
C77 N67 C66 C65 0.6(2) . . . . ?
C77 N67 C68 C69 178.26(13) . . . . ?
O1T S1T C1T F1T -175.59(17) . . . . ?
O1T S1T C1T F2T 65.4(2) . . . . ?
O1T S1T C1T F3T -53.3(3) . . . . ?
O1T S1TB C1TB F1T -175.8(4) . . . . ?
O1T S1TB C1TB F2TB 66.0(6) . . . . ?
O1T S1TB C1TB F3TB -59.2(6) . . . . ?
O2T S1T C1T F1T 61.8(3) . . . . ?
O2T S1T C1T F2T -57.3(3) . . . . ?
O2T S1T C1T F3T -176.0(3) . . . . ?
O2TB S1TB C1TB F1T -55.9(7) . . . . ?
O2TB S1TB C1TB F2TB -174.1(7) . . . . ?
O2TB S1TB C1TB F3TB 60.7(7) . . . . ?
O3T S1T C1T F1T -57.6(2) . . . . ?
O3T S1T C1T F2T -176.62(18) . . . . ?
O3T S1T C1T F3T 64.7(3) . . . . ?
O3TB S1TB C1TB F1T 65.3(5) . . . . ?
O3TB S1TB C1TB F2TB -52.9(6) . . . . ?
O3TB S1TB C1TB F3TB -178.1(5) . . . . ?
C101 C102 C103 C104 -0.2(2) . . . . ?
C102 C101 C106 C105 0.08(19) . . . . ?
C102 C101 B1 C107 -122.43(13) . . . . ?
C102 C101 B1 C113 -6.29(18) . . . . ?
C102 C101 B1 C119 116.16(13) . . . . ?
C102 C103 C104 C105 0.1(2) . . . . ?
C103 C104 C105 C106 0.1(2) . . . . ?
C104 C105 C106 C101 -0.2(2) . . . . ?
C106 C101 C102 C103 0.13(19) . . . . ?
C106 C101 B1 C107 61.13(15) . . . . ?
C106 C101 B1 C113 177.27(11) . . . . ?
C106 C101 B1 C119 -60.28(14) . . . . ?
C107 C108 C109 C110 -0.1(2) . . . . ?
C108 C107 C112 C111 0.30(19) . . . . ?
C108 C107 B1 C101 18.43(16) . . . . ?
C108 C107 B1 C113 -104.37(13) . . . . ?
C108 C107 B1 C119 135.44(12) . . . . ?
C108 C109 C110 C111 0.5(2) . . . . ?
C109 C110 C111 C112 -0.5(2) . . . . ?
C110 C111 C112 C107 0.1(2) . . . . ?
C112 C107 C108 C109 -0.30(18) . . . . ?
C112 C107 B1 C101 -166.96(11) . . . . ?
C112 C107 B1 C113 70.23(14) . . . . ?
C112 C107 B1 C119 -49.96(15) . . . . ?
C113 C114 C115 C116 0.5(2) . . . . ?
C114 C113 C118 C117 -0.89(19) . . . . ?
C114 C113 B1 C101 141.51(12) . . . . ?
C114 C113 B1 C107 -98.22(13) . . . . ?
C114 C113 B1 C119 22.59(17) . . . . ?
C114 C115 C116 C117 -0.8(2) . . . . ?
C115 C116 C117 C118 0.2(2) . . . . ?
C116 C117 C118 C113 0.7(2) . . . . ?
C118 C113 C114 C115 0.30(19) . . . . ?
C118 C113 B1 C101 -46.39(16) . . . . ?
C118 C113 B1 C107 73.88(14) . . . . ?
C118 C113 B1 C119 -165.31(12) . . . . ?
C119 C120 C121 C122 -0.3(2) . . . . ?
C120 C119 C124 C123 -0.30(19) . . . . ?
C120 C119 B1 C101 99.79(14) . . . . ?
C120 C119 B1 C107 -20.48(18) . . . . ?
C120 C119 B1 C113 -135.88(13) . . . . ?
C120 C121 C122 C123 0.0(2) . . . . ?
C121 C122 C123 C124 0.1(2) . . . . ?
C122 C123 C124 C119 0.0(2) . . . . ?
C124 C119 C120 C121 0.4(2) . . . . ?
C124 C119 B1 C101 -73.62(14) . . . . ?
C124 C119 B1 C107 166.11(11) . . . . ?
C124 C119 B1 C113 50.71(16) . . . . ?
B1 C101 C102 C103 -176.43(13) . . . . ?
B1 C101 C106 C105 176.91(12) . . . . ?
B1 C107 C108 C109 174.60(12) . . . . ?
B1 C107 C112 C111 -174.71(12) . . . . ?
B1 C113 C114 C115 172.92(12) . . . . ?
B1 C113 C118 C117 -173.56(12) . . . . ?
B1 C119 C120 C121 -173.30(13) . . . . ?
B1 C119 C124 C123 173.65(12) . . . . ?
C125 C126 C127 C128 0.8(2) . . . . ?
C126 C125 C130 C129 -1.4(2) . . . . ?
C126 C125 B2 C131 158.72(12) . . . . ?
C126 C125 B2 C137 38.16(16) . . . . ?
C126 C125 B2 C143 -81.63(15) . . . . ?
C126 C127 C128 C129 -1.2(2) . . . . ?
C127 C128 C129 C130 0.2(2) . . . . ?
C128 C129 C130 C125 1.1(2) . . . . ?
C130 C125 C126 C127 0.5(2) . . . . ?
C130 C125 B2 C131 -24.28(17) . . . . ?
C130 C125 B2 C137 -144.84(13) . . . . ?
C130 C125 B2 C143 95.37(15) . . . . ?
C131 C132 C133 C134 -1.7(2) . . . . ?
C132 C131 C136 C135 -1.2(2) . . . . ?
C132 C131 B2 C125 87.77(14) . . . . ?
C132 C131 B2 C137 -152.95(12) . . . . ?
C132 C131 B2 C143 -30.96(17) . . . . ?
C132 C133 C134 C135 0.0(2) . . . . ?
C133 C134 C135 C136 1.0(2) . . . . ?
C134 C135 C136 C131 -0.3(2) . . . . ?
C136 C131 C132 C133 2.2(2) . . . . ?
C136 C131 B2 C125 -84.57(15) . . . . ?
C136 C131 B2 C137 34.71(17) . . . . ?
C136 C131 B2 C143 156.70(12) . . . . ?
C137 C138 C139 C140 0.2(2) . . . . ?
C138 C137 C142 C141 -0.2(2) . . . . ?
C138 C137 B2 C125 -135.64(13) . . . . ?
C138 C137 B2 C131 106.12(14) . . . . ?
C138 C137 B2 C143 -16.29(17) . . . . ?
C138 C139 C140 C141 0.2(2) . . . . ?
C139 C140 C141 C142 -0.6(2) . . . . ?
C140 C141 C142 C137 0.6(2) . . . . ?
C142 C137 C138 C139 -0.2(2) . . . . ?
C142 C137 B2 C125 43.85(16) . . . . ?
C142 C137 B2 C131 -74.40(15) . . . . ?
C142 C137 B2 C143 163.19(12) . . . . ?
C143 C144 C145 C146 -2.6(2) . . . . ?
C144 C143 C148 C147 2.5(2) . . . . ?
C144 C143 B2 C125 -164.36(12) . . . . ?
C144 C143 B2 C131 -46.60(16) . . . . ?
C144 C143 B2 C137 76.22(15) . . . . ?
C144 C145 C146 C147 2.4(2) . . . . ?
C145 C146 C147 C148 0.1(2) . . . . ?
C146 C147 C148 C143 -2.7(2) . . . . ?
C148 C143 C144 C145 0.1(2) . . . . ?
C148 C143 B2 C125 17.07(17) . . . . ?
C148 C143 B2 C131 134.83(13) . . . . ?
C148 C143 B2 C137 -102.35(14) . . . . ?
B2 C125 C126 C127 177.70(12) . . . . ?
B2 C125 C130 C129 -178.60(13) . . . . ?
B2 C131 C132 C133 -170.73(13) . . . . ?
B2 C131 C136 C135 171.65(13) . . . . ?
B2 C137 C138 C139 179.30(13) . . . . ?
B2 C137 C142 C141 -179.73(13) . . . . ?
B2 C143 C144 C145 -178.55(13) . . . . ?
B2 C143 C148 C147 -178.86(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
