# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Co-bpz-NO3_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2279867'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H32 Co N9 O3, Cl O4, C2 H3 N'
_chemical_formula_sum            'C24 H35 Cl Co N10 O7'
_chemical_formula_weight         670.00
_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'
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'
Cl Cl 0.1484 0.1585 '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                   14.7963(8)
_cell_length_b                   8.2883(4)
_cell_length_c                   25.5819(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.607(2)
_cell_angle_gamma                90
_cell_volume                     3127.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0955 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7664.
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    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_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       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            113070
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.381
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4464
_reflns_number_total             5508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.102
_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)+(0.0415P)²+4.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1236
_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:
 C6(H6A,H6B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C14(H14), C9(H9)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C5(H5A,H5B,H5C),
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.26746(3) 0.54791(5) 0.36700(2) 0.03333(14) Uani 1 1 d . . . . .
Cl1 Cl 0.20035(7) 0.54706(13) 0.13907(4) 0.0593(3) Uani 1 1 d . . . . .
O1 O 0.28654(17) 0.7257(3) 0.30406(9) 0.0465(6) Uani 1 1 d . . . . .
O2 O 0.34162(16) 0.7738(3) 0.38292(9) 0.0431(6) Uani 1 1 d . . . . .
N9 N 0.3317(2) 0.8176(4) 0.33552(12) 0.0427(7) Uani 1 1 d . . . . .
N4 N 0.15017(19) 0.6778(3) 0.38378(11) 0.0401(7) Uani 1 1 d . . . . .
N5 N 0.19763(19) 0.3588(3) 0.32686(10) 0.0403(7) Uani 1 1 d . . . . .
N2 N 0.23765(19) 0.5293(3) 0.48270(10) 0.0378(6) Uani 1 1 d . . . . .
N7 N 0.3902(2) 0.3620(3) 0.29973(11) 0.0414(7) Uani 1 1 d . . . . .
N8 N 0.39001(19) 0.4468(3) 0.34553(10) 0.0396(7) Uani 1 1 d . . . . .
N1 N 0.27009(19) 0.4446(3) 0.44230(10) 0.0378(6) Uani 1 1 d . . . . .
N3 N 0.13513(19) 0.7066(4) 0.43487(11) 0.0417(7) Uani 1 1 d . . . . .
N6 N 0.2338(2) 0.2891(3) 0.28487(10) 0.0419(7) Uani 1 1 d . . . . .
O3 O 0.3649(2) 0.9440(4) 0.32094(12) 0.0738(9) Uani 1 1 d . . . . .
C21 C 0.4733(3) 0.4297(4) 0.36940(16) 0.0485(9) Uani 1 1 d . . . . .
C6 C 0.2113(2) 0.6957(4) 0.47389(13) 0.0405(8) Uani 1 1 d . . . . .
H6A H 0.262085 0.756005 0.462164 0.049 Uiso 1 1 calc R U . . .
H6B H 0.194972 0.742972 0.506511 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2829(2) 0.2939(4) 0.46031(14) 0.0443(9) Uani 1 1 d . . . . .
C17 C 0.3103(3) 0.3672(5) 0.26366(12) 0.0460(9) Uani 1 1 d . . . . .
H17A H 0.322970 0.314311 0.231225 0.055 Uiso 1 1 calc R U . . .
H17B H 0.295025 0.478769 0.255643 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0713(3) 0.7075(5) 0.35626(15) 0.0503(9) Uani 1 1 d . . . . .
C13 C 0.1291(3) 0.2624(5) 0.33782(14) 0.0473(9) Uani 1 1 d . . . . .
C3 C 0.2588(3) 0.2860(5) 0.51184(14) 0.0519(10) Uani 1 1 d . . . . .
H3 H 0.261371 0.195103 0.533224 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1894(3) 0.1520(4) 0.26975(13) 0.0499(10) Uani 1 1 d . . . . .
C4 C 0.2307(3) 0.4356(5) 0.52502(13) 0.0480(9) Uani 1 1 d . . . . .
C20 C 0.5264(3) 0.3363(5) 0.33851(19) 0.0612(12) Uani 1 1 d . . . . .
H20 H 0.586885 0.308179 0.346190 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1228(3) 0.1333(5) 0.30321(15) 0.0550(10) Uani 1 1 d . . . . .
H14 H 0.080878 0.049599 0.302866 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4726(3) 0.2941(5) 0.29476(17) 0.0552(11) Uani 1 1 d . . . . .
O4 O 0.2721(3) 0.6455(5) 0.15723(18) 0.1215(15) Uani 1 1 d . . . . .
C8 C 0.0480(3) 0.7514(5) 0.43961(18) 0.0579(11) Uani 1 1 d . . . . .
C9 C 0.0073(3) 0.7539(6) 0.3902(2) 0.0670(12) Uani 1 1 d . . . . .
H9 H -0.052648 0.781762 0.380691 0.080 Uiso 1 1 calc R U . . .
O7 O 0.1677(4) 0.5755(6) 0.08795(16) 0.146(2) Uani 1 1 d . . . . .
C12 C 0.0716(3) 0.2924(6) 0.38212(18) 0.0710(13) Uani 1 1 d . . . . .
H12A H 0.105012 0.355415 0.408579 0.107 Uiso 1 1 calc R U . . .
H12B H 0.054811 0.191246 0.396835 0.107 Uiso 1 1 calc R U . . .
H12C H 0.017917 0.349949 0.369449 0.107 Uiso 1 1 calc R U . . .
C1 C 0.3167(3) 0.1618(5) 0.42768(17) 0.0659(12) Uani 1 1 d . . . . .
H1A H 0.266577 0.112882 0.407433 0.099 Uiso 1 1 calc R U . . .
H1B H 0.346906 0.082133 0.450040 0.099 Uiso 1 1 calc R U . . .
H1C H 0.358523 0.205153 0.404516 0.099 Uiso 1 1 calc R U . . .
C16 C 0.2134(4) 0.0526(5) 0.22418(15) 0.0717(14) Uani 1 1 d . . . . .
H16A H 0.207253 0.116758 0.192857 0.108 Uiso 1 1 calc R U . . .
H16B H 0.173553 -0.038736 0.220271 0.108 Uiso 1 1 calc R U . . .
H16C H 0.274924 0.015888 0.230136 0.108 Uiso 1 1 calc R U . . .
C5 C 0.1991(4) 0.4969(6) 0.57552(16) 0.0811(16) Uani 1 1 d . . . . .
H5A H 0.238284 0.582499 0.588756 0.122 Uiso 1 1 calc R U . . .
H5B H 0.200544 0.410769 0.600650 0.122 Uiso 1 1 calc R U . . .
H5C H 0.138272 0.536897 0.569534 0.122 Uiso 1 1 calc R U . . .
C11 C 0.0607(3) 0.6847(6) 0.29838(17) 0.0717(13) Uani 1 1 d . . . . .
H11A H 0.116392 0.712041 0.283730 0.108 Uiso 1 1 calc R U . . .
H11B H 0.012972 0.753317 0.283558 0.108 Uiso 1 1 calc R U . . .
H11C H 0.045751 0.574182 0.290535 0.108 Uiso 1 1 calc R U . . .
O6 O 0.2284(3) 0.3853(5) 0.14090(18) 0.1290(17) Uani 1 1 d . . . . .
C22 C 0.4977(3) 0.5033(6) 0.42200(18) 0.0716(13) Uani 1 1 d . . . . .
H22A H 0.459712 0.595234 0.426619 0.107 Uiso 1 1 calc R U . . .
H22B H 0.560036 0.536611 0.424263 0.107 Uiso 1 1 calc R U . . .
H22C H 0.489051 0.425266 0.448879 0.107 Uiso 1 1 calc R U . . .
N10 N 0.4028(4) -0.1646(7) 0.5203(2) 0.119(2) Uani 1 1 d . . . . .
C23 C 0.4239(4) -0.0716(7) 0.5508(3) 0.0829(16) Uani 1 1 d . . . . .
C18 C 0.4921(4) 0.1950(6) 0.2482(2) 0.0883(17) Uani 1 1 d . . . . .
H18A H 0.453430 0.101884 0.246072 0.132 Uiso 1 1 calc R U . . .
H18B H 0.554348 0.161220 0.251570 0.132 Uiso 1 1 calc R U . . .
H18C H 0.481072 0.258441 0.216885 0.132 Uiso 1 1 calc R U . . .
O5 O 0.1325(3) 0.5575(10) 0.1724(2) 0.204(3) Uani 1 1 d . . . . .
C24 C 0.4497(4) 0.0475(7) 0.5897(3) 0.102(2) Uani 1 1 d . . . . .
H24A H 0.468988 0.143747 0.572946 0.153 Uiso 1 1 calc R U . . .
H24B H 0.498654 0.006693 0.612938 0.153 Uiso 1 1 calc R U . . .
H24C H 0.398894 0.071889 0.609442 0.153 Uiso 1 1 calc R U . . .
C7 C 0.0114(3) 0.7811(8) 0.4915(2) 0.0957(18) Uani 1 1 d . . . . .
H7A H 0.010831 0.681826 0.510790 0.143 Uiso 1 1 calc R U . . .
H7B H -0.049294 0.822448 0.486133 0.143 Uiso 1 1 calc R U . . .
H7C H 0.048990 0.858290 0.510943 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.217(2) . ?
Co1 O2 2.192(2) . ?
Co1 N4 2.116(3) . ?
Co1 N5 2.100(3) . ?
Co1 N8 2.110(3) . ?
Co1 N1 2.106(3) . ?
Cl1 O4 1.389(4) . ?
Cl1 O7 1.378(4) . ?
Cl1 O6 1.404(4) . ?
Cl1 O5 1.371(5) . ?
O1 N9 1.260(4) . ?
O2 N9 1.263(3) . ?
N9 O3 1.228(4) . ?
N4 N3 1.364(4) . ?
N4 C10 1.337(4) . ?
N5 N6 1.366(4) . ?
N5 C13 1.338(4) . ?
N2 N1 1.368(4) . ?
N2 C6 1.446(4) . ?
N2 C4 1.343(4) . ?
N7 N8 1.366(4) . ?
N7 C17 1.441(5) . ?
N7 C19 1.357(5) . ?
N8 C21 1.338(4) . ?
N1 C2 1.339(4) . ?
N3 C6 1.447(4) . ?
N3 C8 1.356(5) . ?
N6 C17 1.447(4) . ?
N6 C15 1.353(5) . ?
C21 C20 1.393(5) . ?
C21 C22 1.495(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C3 1.395(5) . ?
C2 C1 1.488(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C10 C9 1.388(6) . ?
C10 C11 1.488(6) . ?
C13 C14 1.387(5) . ?
C13 C12 1.492(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(5) . ?
C15 C14 1.365(6) . ?
C15 C16 1.494(5) . ?
C4 C5 1.498(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.366(6) . ?
C14 H14 0.9300 . ?
C19 C18 1.495(6) . ?
C8 C9 1.356(6) . ?
C8 C7 1.495(6) . ?
C9 H9 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N10 C23 1.122(7) . ?
C23 C24 1.433(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
O2 Co1 O1 58.41(9) . . ?
N4 Co1 O1 87.90(10) . . ?
N4 Co1 O2 86.22(10) . . ?
N5 Co1 O1 103.14(10) . . ?
N5 Co1 O2 161.44(10) . . ?
N5 Co1 N4 95.73(11) . . ?
N5 Co1 N8 88.59(11) . . ?
N5 Co1 N1 96.66(11) . . ?
N8 Co1 O1 85.00(10) . . ?
N8 Co1 O2 87.70(10) . . ?
N8 Co1 N4 172.38(11) . . ?
N1 Co1 O1 160.14(10) . . ?
N1 Co1 O2 101.85(10) . . ?
N1 Co1 N4 88.66(10) . . ?
N1 Co1 N8 97.09(11) . . ?
O4 Cl1 O6 109.5(3) . . ?
O7 Cl1 O4 114.7(3) . . ?
O7 Cl1 O6 106.0(3) . . ?
O5 Cl1 O4 109.4(3) . . ?
O5 Cl1 O7 111.2(4) . . ?
O5 Cl1 O6 105.6(4) . . ?
N9 O1 Co1 91.71(18) . . ?
N9 O2 Co1 92.82(19) . . ?
O1 N9 O2 117.0(3) . . ?
O3 N9 O1 121.8(3) . . ?
O3 N9 O2 121.2(3) . . ?
N3 N4 Co1 118.9(2) . . ?
C10 N4 Co1 133.1(3) . . ?
C10 N4 N3 105.6(3) . . ?
N6 N5 Co1 119.5(2) . . ?
C13 N5 Co1 134.0(2) . . ?
C13 N5 N6 105.3(3) . . ?
N1 N2 C6 118.6(3) . . ?
C4 N2 N1 111.5(3) . . ?
C4 N2 C6 129.8(3) . . ?
N8 N7 C17 118.4(3) . . ?
C19 N7 N8 111.0(3) . . ?
C19 N7 C17 130.5(3) . . ?
N7 N8 Co1 119.3(2) . . ?
C21 N8 Co1 134.6(2) . . ?
C21 N8 N7 105.7(3) . . ?
N2 N1 Co1 120.0(2) . . ?
C2 N1 Co1 133.3(2) . . ?
C2 N1 N2 105.5(3) . . ?
N4 N3 C6 118.2(3) . . ?
C8 N3 N4 111.3(3) . . ?
C8 N3 C6 130.4(3) . . ?
N5 N6 C17 118.3(3) . . ?
C15 N6 N5 111.6(3) . . ?
C15 N6 C17 130.1(3) . . ?
N8 C21 C20 109.9(4) . . ?
N8 C21 C22 121.0(3) . . ?
C20 C21 C22 129.1(4) . . ?
N2 C6 N3 110.7(3) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C2 C3 109.2(3) . . ?
N1 C2 C1 122.6(3) . . ?
C3 C2 C1 128.2(3) . . ?
N7 C17 N6 111.9(3) . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N6 C17 H17A 109.2 . . ?
N6 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N4 C10 C9 109.4(4) . . ?
N4 C10 C11 121.2(4) . . ?
C9 C10 C11 129.4(4) . . ?
N5 C13 C14 109.9(3) . . ?
N5 C13 C12 123.2(3) . . ?
C14 C13 C12 126.9(4) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 C2 107.3(3) . . ?
C4 C3 H3 126.3 . . ?
N6 C15 C14 105.9(3) . . ?
N6 C15 C16 123.1(4) . . ?
C14 C15 C16 131.0(4) . . ?
N2 C4 C3 106.5(3) . . ?
N2 C4 C5 123.2(4) . . ?
C3 C4 C5 130.3(4) . . ?
C21 C20 H20 126.6 . . ?
C19 C20 C21 106.8(4) . . ?
C19 C20 H20 126.6 . . ?
C13 C14 H14 126.3 . . ?
C15 C14 C13 107.3(3) . . ?
C15 C14 H14 126.3 . . ?
N7 C19 C20 106.6(3) . . ?
N7 C19 C18 122.3(4) . . ?
C20 C19 C18 131.0(4) . . ?
N3 C8 C9 105.9(4) . . ?
N3 C8 C7 122.7(4) . . ?
C9 C8 C7 131.3(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 C10 107.7(4) . . ?
C8 C9 H9 126.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 C24 179.4(8) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 O1 N9 O2 -1.9(3) . . . . ?
Co1 O1 N9 O3 177.8(3) . . . . ?
Co1 O2 N9 O1 1.9(3) . . . . ?
Co1 O2 N9 O3 -177.8(3) . . . . ?
Co1 N4 N3 C6 19.9(4) . . . . ?
Co1 N4 N3 C8 -163.7(3) . . . . ?
Co1 N4 C10 C9 161.2(3) . . . . ?
Co1 N4 C10 C11 -16.9(6) . . . . ?
Co1 N5 N6 C17 -11.1(4) . . . . ?
Co1 N5 N6 C15 168.8(2) . . . . ?
Co1 N5 C13 C14 -166.2(3) . . . . ?
Co1 N5 C13 C12 12.3(6) . . . . ?
Co1 N8 C21 C20 173.4(3) . . . . ?
Co1 N8 C21 C22 -5.7(6) . . . . ?
Co1 N1 C2 C3 -167.4(3) . . . . ?
Co1 N1 C2 C1 11.9(6) . . . . ?
N4 N3 C6 N2 -72.6(4) . . . . ?
N4 N3 C8 C9 -1.1(5) . . . . ?
N4 N3 C8 C7 176.4(4) . . . . ?
N4 C10 C9 C8 -0.4(5) . . . . ?
N5 N6 C17 N7 67.3(4) . . . . ?
N5 N6 C15 C14 -0.1(4) . . . . ?
N5 N6 C15 C16 178.8(3) . . . . ?
N5 C13 C14 C15 -0.4(5) . . . . ?
N2 N1 C2 C3 -0.3(4) . . . . ?
N2 N1 C2 C1 179.0(4) . . . . ?
N7 N8 C21 C20 0.8(4) . . . . ?
N7 N8 C21 C22 -178.3(3) . . . . ?
N8 N7 C17 N6 -66.5(4) . . . . ?
N8 N7 C19 C20 0.0(4) . . . . ?
N8 N7 C19 C18 -179.7(4) . . . . ?
N8 C21 C20 C19 -0.8(5) . . . . ?
N1 N2 C6 N3 64.3(4) . . . . ?
N1 N2 C4 C3 -0.4(4) . . . . ?
N1 N2 C4 C5 178.6(4) . . . . ?
N1 C2 C3 C4 0.0(5) . . . . ?
N3 N4 C10 C9 -0.3(4) . . . . ?
N3 N4 C10 C11 -178.4(4) . . . . ?
N3 C8 C9 C10 0.9(5) . . . . ?
N6 N5 C13 C14 0.3(4) . . . . ?
N6 N5 C13 C12 178.8(4) . . . . ?
N6 C15 C14 C13 0.3(4) . . . . ?
C21 C20 C19 N7 0.5(4) . . . . ?
C21 C20 C19 C18 -179.9(4) . . . . ?
C6 N2 N1 Co1 -6.7(4) . . . . ?
C6 N2 N1 C2 -175.9(3) . . . . ?
C6 N2 C4 C3 175.4(3) . . . . ?
C6 N2 C4 C5 -5.6(6) . . . . ?
C6 N3 C8 C9 174.7(4) . . . . ?
C6 N3 C8 C7 -7.8(7) . . . . ?
C2 C3 C4 N2 0.2(4) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
C17 N7 N8 Co1 10.1(4) . . . . ?
C17 N7 N8 C21 -176.0(3) . . . . ?
C17 N7 C19 C20 174.8(3) . . . . ?
C17 N7 C19 C18 -4.9(6) . . . . ?
C17 N6 C15 C14 179.8(3) . . . . ?
C17 N6 C15 C16 -1.3(6) . . . . ?
C10 N4 N3 C6 -175.5(3) . . . . ?
C10 N4 N3 C8 0.9(4) . . . . ?
C13 N5 N6 C17 180.0(3) . . . . ?
C13 N5 N6 C15 -0.2(4) . . . . ?
C15 N6 C17 N7 -112.5(4) . . . . ?
C4 N2 N1 Co1 169.6(2) . . . . ?
C4 N2 N1 C2 0.4(4) . . . . ?
C4 N2 C6 N3 -111.3(4) . . . . ?
C19 N7 N8 Co1 -174.5(2) . . . . ?
C19 N7 N8 C21 -0.5(4) . . . . ?
C19 N7 C17 N6 119.0(4) . . . . ?
C8 N3 C6 N2 111.8(4) . . . . ?
C12 C13 C14 C15 -178.8(4) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C16 C15 C14 C13 -178.5(4) . . . . ?
C11 C10 C9 C8 177.5(4) . . . . ?
C22 C21 C20 C19 178.2(4) . . . . ?
C7 C8 C9 C10 -176.3(5) . . . . ?

_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_co-bpz_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2279868'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H36 Cl2 Co N8 O10'
_chemical_formula_weight         702.42

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.8427(6)
_cell_length_b                   12.6406(6)
_cell_length_c                   20.2239(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.4850(10)
_cell_angle_gamma                90
_cell_volume                     3148.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.64

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126569
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5534
_reflns_number_gt                4352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5534
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.27515(4) 0.65650(4) 0.54384(2) 0.03703(19) Uani 1 1 d . . . . .
Cl2 Cl 0.10529(10) 0.43900(11) 0.34276(6) 0.0680(4) Uani 1 1 d . . . . .
Cl1 Cl 0.37151(12) 0.28826(10) 0.57482(8) 0.0757(4) Uani 1 1 d . . . . .
N1 N 0.3734(2) 0.5852(2) 0.63628(15) 0.0389(7) Uani 1 1 d . . . . .
N4 N 0.3944(2) 0.7775(2) 0.55569(15) 0.0395(7) Uani 1 1 d . . . . .
N2 N 0.4819(2) 0.6057(2) 0.65633(16) 0.0406(7) Uani 1 1 d . . . . .
O1 O 0.1675(3) 0.5172(3) 0.52936(19) 0.0631(8) Uani 1 1 d . . . . .
H007 H 0.204347 0.463451 0.539537 0.095 Uiso 1 1 calc R U . . .
O2 O 0.3526(3) 0.5541(3) 0.48498(18) 0.0652(9) Uani 1 1 d . . . . .
H95 H 0.308317 0.537911 0.448441 0.098 Uiso 1 1 calc R U . . .
N3 N 0.5008(2) 0.7558(3) 0.58938(16) 0.0420(7) Uani 1 1 d . . . . .
N8 N 0.1714(3) 0.7169(3) 0.45007(16) 0.0479(8) Uani 1 1 d . . . . .
N5 N 0.1860(3) 0.7479(3) 0.59671(18) 0.0471(8) Uani 1 1 d . . . . .
N6 N 0.0793(3) 0.7716(3) 0.5644(2) 0.0585(10) Uani 1 1 d . . . . .
N7 N 0.0663(3) 0.7407(3) 0.4455(2) 0.0589(10) Uani 1 1 d . . . . .
C6 C 0.5330(3) 0.6473(3) 0.6070(2) 0.0431(9) Uani 1 1 d . . . . .
H00A H 0.512947 0.604282 0.565562 0.052 Uiso 1 1 calc R U . . .
H00B H 0.611252 0.643852 0.626037 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3907(3) 0.8825(3) 0.5476(2) 0.0465(9) Uani 1 1 d . . . . .
C2 C 0.3503(3) 0.5482(3) 0.6925(2) 0.0473(9) Uani 1 1 d . . . . .
C9 C 0.4933(4) 0.9264(3) 0.5749(2) 0.0513(10) Uani 1 1 d . . . . .
H00H H 0.511598 0.997575 0.575016 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5272(3) 0.5826(3) 0.7240(2) 0.0498(10) Uani 1 1 d . . . . .
C7 C 0.5618(3) 0.8449(3) 0.6015(2) 0.0509(10) Uani 1 1 d . . . . .
C11 C 0.2872(4) 0.9406(4) 0.5150(3) 0.0656(13) Uani 1 1 d . . . . .
H00C H 0.263809 0.925408 0.466456 0.098 Uiso 1 1 calc R U . . .
H00D H 0.299095 1.015254 0.521738 0.098 Uiso 1 1 calc R U . . .
H00E H 0.232286 0.918260 0.535744 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4447(4) 0.5448(4) 0.7473(2) 0.0583(11) Uani 1 1 d . . . . .
H00L H 0.450355 0.521160 0.791764 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1885(4) 0.7524(4) 0.3915(2) 0.0620(12) Uani 1 1 d . . . . .
O7 O 0.0580(4) 0.4682(7) 0.3948(2) 0.152(3) Uani 1 1 d . . . . .
C5 C 0.6436(4) 0.6013(5) 0.7601(3) 0.0715(14) Uani 1 1 d . . . . .
H00F H 0.687813 0.563757 0.736811 0.107 Uiso 1 1 calc R U . . .
H00G H 0.659340 0.576655 0.806800 0.107 Uiso 1 1 calc R U . . .
H00I H 0.658932 0.675651 0.760036 0.107 Uiso 1 1 calc R U . . .
C15 C 0.0431(5) 0.8462(4) 0.6014(4) 0.0833(19) Uani 1 1 d . . . . .
C17 C 0.0242(3) 0.7160(4) 0.5033(3) 0.0637(13) Uani 1 1 d . . . . .
H00Q H -0.032496 0.668913 0.500651 0.076 Uiso 1 1 calc R U . . .
O8 O 0.2132(4) 0.4723(6) 0.3595(3) 0.144(2) Uani 1 1 d . . . . .
C12 C 0.2155(4) 0.8100(4) 0.6531(2) 0.0580(11) Uani 1 1 d . . . . .
O6 O 0.4265(5) 0.3597(4) 0.5455(4) 0.150(3) Uani 1 1 d . . . . .
C1 C 0.2383(4) 0.5192(4) 0.6927(3) 0.0672(13) Uani 1 1 d . . . . .
H00J H 0.186846 0.559109 0.657967 0.101 Uiso 1 1 calc R U . . .
H00K H 0.228730 0.534750 0.737114 0.101 Uiso 1 1 calc R U . . .
H00M H 0.226868 0.445002 0.683293 0.101 Uiso 1 1 calc R U . . .
C20 C 0.0932(5) 0.7969(5) 0.3504(3) 0.0833(18) Uani 1 1 d . . . . .
H00V H 0.083095 0.826251 0.306883 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3271(5) 0.8123(4) 0.7006(3) 0.0737(14) Uani 1 1 d . . . . .
H00N H 0.345213 0.743795 0.721091 0.111 Uiso 1 1 calc R U . . .
H00O H 0.330918 0.863770 0.736114 0.111 Uiso 1 1 calc R U . . .
H00P H 0.377385 0.830901 0.675305 0.111 Uiso 1 1 calc R U . . .
C14 C 0.1270(6) 0.8707(5) 0.6573(4) 0.0835(18) Uani 1 1 d . . . . .
H00X H 0.125660 0.918868 0.691757 0.100 Uiso 1 1 calc R U . . .
O9 O 0.0467(5) 0.4861(6) 0.2815(3) 0.157(2) Uani 1 1 d . . . . .
C18 C 0.0177(4) 0.7898(5) 0.3850(3) 0.0842(18) Uani 1 1 d . . . . .
C8 C 0.6808(4) 0.8438(5) 0.6367(3) 0.0804(16) Uani 1 1 d . . . . .
H01A H 0.692893 0.827293 0.684598 0.121 Uiso 1 1 calc R U . . .
H01B H 0.710998 0.912029 0.632344 0.121 Uiso 1 1 calc R U . . .
H01C H 0.715187 0.791243 0.615700 0.121 Uiso 1 1 calc R U . . .
O3 O 0.2740(5) 0.3231(4) 0.5774(5) 0.162(3) Uani 1 1 d . . . . .
C22 C 0.2939(5) 0.7432(6) 0.3768(3) 0.0865(17) Uani 1 1 d . . . . .
H01D H 0.350517 0.736043 0.419276 0.130 Uiso 1 1 calc R U . . .
H2CA H 0.306519 0.805367 0.352922 0.130 Uiso 1 1 calc R U . . .
H01F H 0.293369 0.682056 0.348487 0.130 Uiso 1 1 calc R U . . .
C19 C -0.0990(5) 0.8240(7) 0.3665(5) 0.138(4) Uani 1 1 d . . . . .
H01G H -0.117815 0.858744 0.322443 0.207 Uiso 1 1 calc R U . . .
H01H H -0.109288 0.872006 0.400876 0.207 Uiso 1 1 calc R U . . .
H1CA H -0.144631 0.763159 0.364224 0.207 Uiso 1 1 calc R U . . .
C16 C -0.0729(6) 0.8862(7) 0.5772(6) 0.146(4) Uani 1 1 d . . . . .
H01J H -0.094441 0.911601 0.616119 0.220 Uiso 1 1 calc R U . . .
H01K H -0.120052 0.829657 0.555448 0.220 Uiso 1 1 calc R U . . .
H01L H -0.077497 0.942835 0.544868 0.220 Uiso 1 1 calc R U . . .
O10 O 0.0945(9) 0.3326(5) 0.3266(5) 0.219(4) Uani 1 1 d . . . . .
O4 O 0.4197(10) 0.3001(8) 0.6475(4) 0.244(5) Uani 1 1 d . . . . .
O5 O 0.3918(7) 0.1868(4) 0.5696(5) 0.196(4) Uani 1 1 d . . . . .
H188 H 0.346(10) 0.495(10) 0.495(7) 0.23(6) Uiso 1 1 d . . . . .
H189 H 0.151(7) 0.498(7) 0.481(5) 0.15(3) Uiso 1 1 d . . . . .
H3CA H 0.045(4) 0.642(4) 0.517(2) 0.066(14) Uiso 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 N5 2.118(3) . ?
Co1 N8 2.126(3) . ?
Co1 N4 2.130(3) . ?
Co1 N1 2.136(3) . ?
Co1 O2 2.180(3) . ?
Co1 O1 2.206(3) . ?
Cl2 O10 1.381(6) . ?
Cl2 O9 1.388(5) . ?
Cl2 O8 1.396(5) . ?
Cl2 O7 1.405(5) . ?
Cl1 O5 1.319(5) . ?
Cl1 O3 1.343(5) . ?
Cl1 O6 1.380(5) . ?
Cl1 O4 1.431(8) . ?
N1 C2 1.337(5) . ?
N1 N2 1.362(4) . ?
N4 C10 1.337(5) . ?
N4 N3 1.370(4) . ?
N2 C4 1.359(5) . ?
N2 C6 1.441(5) . ?
O1 H007 0.8200 . ?
O1 H189 0.97(9) . ?
O2 H95 0.8200 . ?
O2 H188 0.79(13) . ?
N3 C7 1.354(5) . ?
N3 C6 1.447(5) . ?
N8 C21 1.343(6) . ?
N8 N7 1.360(5) . ?
N5 C12 1.348(6) . ?
N5 N6 1.373(5) . ?
N6 C15 1.364(7) . ?
N6 C17 1.424(7) . ?
N7 C18 1.355(6) . ?
N7 C17 1.455(6) . ?
C6 H00A 0.9700 . ?
C6 H00B 0.9700 . ?
C10 C9 1.392(6) . ?
C10 C11 1.498(6) . ?
C2 C3 1.392(6) . ?
C2 C1 1.487(6) . ?
C9 C7 1.362(6) . ?
C9 H00H 0.9300 . ?
C4 C3 1.363(6) . ?
C4 C5 1.484(6) . ?
C7 C8 1.492(6) . ?
C11 H00C 0.9600 . ?
C11 H00D 0.9600 . ?
C11 H00E 0.9600 . ?
C3 H00L 0.9300 . ?
C21 C20 1.389(7) . ?
C21 C22 1.470(7) . ?
C5 H00F 0.9600 . ?
C5 H00G 0.9600 . ?
C5 H00I 0.9600 . ?
C15 C14 1.358(9) . ?
C15 C16 1.517(8) . ?
C17 H00Q 0.9300 . ?
C17 H3CA 0.99(5) . ?
C12 C14 1.394(7) . ?
C12 C13 1.481(7) . ?
C1 H00J 0.9600 . ?
C1 H00K 0.9600 . ?
C1 H00M 0.9600 . ?
C20 C18 1.350(8) . ?
C20 H00V 0.9300 . ?
C13 H00N 0.9600 . ?
C13 H00O 0.9600 . ?
C13 H00P 0.9600 . ?
C14 H00X 0.9300 . ?
C18 C19 1.502(8) . ?
C8 H01A 0.9600 . ?
C8 H01B 0.9600 . ?
C8 H01C 0.9600 . ?
C22 H01D 0.9600 . ?
C22 H2CA 0.9600 . ?
C22 H01F 0.9600 . ?
C19 H01G 0.9600 . ?
C19 H01H 0.9600 . ?
C19 H1CA 0.9600 . ?
C16 H01J 0.9600 . ?
C16 H01K 0.9600 . ?
C16 H01L 0.9600 . ?

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
N5 Co1 N8 87.85(13) . . ?
N5 Co1 N4 91.48(13) . . ?
N8 Co1 N4 95.23(12) . . ?
N5 Co1 N1 93.33(12) . . ?
N8 Co1 N1 175.87(13) . . ?
N4 Co1 N1 88.70(12) . . ?
N5 Co1 O2 174.51(14) . . ?
N8 Co1 O2 89.65(14) . . ?
N4 Co1 O2 93.62(14) . . ?
N1 Co1 O2 88.84(13) . . ?
N5 Co1 O1 95.42(14) . . ?
N8 Co1 O1 87.58(13) . . ?
N4 Co1 O1 172.64(12) . . ?
N1 Co1 O1 88.36(12) . . ?
O2 Co1 O1 79.58(15) . . ?
O10 Cl2 O9 102.4(5) . . ?
O10 Cl2 O8 112.2(6) . . ?
O9 Cl2 O8 109.7(4) . . ?
O10 Cl2 O7 113.4(6) . . ?
O9 Cl2 O7 108.4(4) . . ?
O8 Cl2 O7 110.5(3) . . ?
O5 Cl1 O3 122.0(4) . . ?
O5 Cl1 O6 117.7(4) . . ?
O3 Cl1 O6 113.5(3) . . ?
O5 Cl1 O4 98.4(6) . . ?
O3 Cl1 O4 93.6(6) . . ?
O6 Cl1 O4 104.4(6) . . ?
C2 N1 N2 105.6(3) . . ?
C2 N1 Co1 132.3(3) . . ?
N2 N1 Co1 118.7(2) . . ?
C10 N4 N3 104.8(3) . . ?
C10 N4 Co1 134.4(3) . . ?
N3 N4 Co1 119.7(2) . . ?
C4 N2 N1 111.6(3) . . ?
C4 N2 C6 128.9(3) . . ?
N1 N2 C6 119.5(3) . . ?
Co1 O1 H007 109.5 . . ?
Co1 O1 H189 107(5) . . ?
H007 O1 H189 89.1 . . ?
Co1 O2 H95 109.5 . . ?
Co1 O2 H188 109(10) . . ?
H95 O2 H188 84.4 . . ?
C7 N3 N4 111.6(3) . . ?
C7 N3 C6 129.3(3) . . ?
N4 N3 C6 119.1(3) . . ?
C21 N8 N7 105.9(3) . . ?
C21 N8 Co1 133.5(3) . . ?
N7 N8 Co1 119.9(3) . . ?
C12 N5 N6 106.2(3) . . ?
C12 N5 Co1 133.1(3) . . ?
N6 N5 Co1 119.2(3) . . ?
C15 N6 N5 109.9(5) . . ?
C15 N6 C17 130.8(5) . . ?
N5 N6 C17 119.2(3) . . ?
C18 N7 N8 110.9(4) . . ?
C18 N7 C17 130.0(4) . . ?
N8 N7 C17 119.0(3) . . ?
N2 C6 N3 111.2(3) . . ?
N2 C6 H00A 109.4 . . ?
N3 C6 H00A 109.4 . . ?
N2 C6 H00B 109.4 . . ?
N3 C6 H00B 109.4 . . ?
H00A C6 H00B 108.0 . . ?
N4 C10 C9 110.5(4) . . ?
N4 C10 C11 122.5(4) . . ?
C9 C10 C11 127.0(4) . . ?
N1 C2 C3 109.6(4) . . ?
N1 C2 C1 122.5(4) . . ?
C3 C2 C1 127.9(4) . . ?
C7 C9 C10 106.8(4) . . ?
C7 C9 H00H 126.6 . . ?
C10 C9 H00H 126.6 . . ?
N2 C4 C3 105.7(4) . . ?
N2 C4 C5 123.0(4) . . ?
C3 C4 C5 131.3(4) . . ?
N3 C7 C9 106.4(4) . . ?
N3 C7 C8 122.7(4) . . ?
C9 C7 C8 130.9(4) . . ?
C10 C11 H00C 109.5 . . ?
C10 C11 H00D 109.5 . . ?
H00C C11 H00D 109.5 . . ?
C10 C11 H00E 109.5 . . ?
H00C C11 H00E 109.5 . . ?
H00D C11 H00E 109.5 . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 H00L 126.3 . . ?
C2 C3 H00L 126.3 . . ?
N8 C21 C20 109.0(5) . . ?
N8 C21 C22 122.9(4) . . ?
C20 C21 C22 128.1(5) . . ?
C4 C5 H00F 109.5 . . ?
C4 C5 H00G 109.5 . . ?
H00F C5 H00G 109.5 . . ?
C4 C5 H00I 109.5 . . ?
H00F C5 H00I 109.5 . . ?
H00G C5 H00I 109.5 . . ?
C14 C15 N6 107.5(5) . . ?
C14 C15 C16 131.8(6) . . ?
N6 C15 C16 120.7(7) . . ?
N6 C17 N7 112.7(4) . . ?
N6 C17 H00Q 123.7 . . ?
N7 C17 H00Q 123.7 . . ?
N6 C17 H3CA 101(3) . . ?
N7 C17 H3CA 108(3) . . ?
H00Q C17 H3CA 63.5 . . ?
N5 C12 C14 109.4(5) . . ?
N5 C12 C13 123.3(4) . . ?
C14 C12 C13 127.3(5) . . ?
C2 C1 H00J 109.5 . . ?
C2 C1 H00K 109.5 . . ?
H00J C1 H00K 109.5 . . ?
C2 C1 H00M 109.5 . . ?
H00J C1 H00M 109.5 . . ?
H00K C1 H00M 109.5 . . ?
C18 C20 C21 107.7(5) . . ?
C18 C20 H00V 126.1 . . ?
C21 C20 H00V 126.1 . . ?
C12 C13 H00N 109.5 . . ?
C12 C13 H00O 109.5 . . ?
H00N C13 H00O 109.5 . . ?
C12 C13 H00P 109.5 . . ?
H00N C13 H00P 109.5 . . ?
H00O C13 H00P 109.5 . . ?
C15 C14 C12 107.0(5) . . ?
C15 C14 H00X 126.5 . . ?
C12 C14 H00X 126.5 . . ?
C20 C18 N7 106.5(4) . . ?
C20 C18 C19 131.6(6) . . ?
N7 C18 C19 121.9(6) . . ?
C7 C8 H01A 109.5 . . ?
C7 C8 H01B 109.5 . . ?
H01A C8 H01B 109.5 . . ?
C7 C8 H01C 109.5 . . ?
H01A C8 H01C 109.5 . . ?
H01B C8 H01C 109.5 . . ?
C21 C22 H01D 109.5 . . ?
C21 C22 H2CA 109.5 . . ?
H01D C22 H2CA 109.5 . . ?
C21 C22 H01F 109.5 . . ?
H01D C22 H01F 109.5 . . ?
H2CA C22 H01F 109.5 . . ?
C18 C19 H01G 109.5 . . ?
C18 C19 H01H 109.5 . . ?
H01G C19 H01H 109.5 . . ?
C18 C19 H1CA 109.5 . . ?
H01G C19 H1CA 109.5 . . ?
H01H C19 H1CA 109.5 . . ?
C15 C16 H01J 109.5 . . ?
C15 C16 H01K 109.5 . . ?
H01J C16 H01K 109.5 . . ?
C15 C16 H01L 109.5 . . ?
H01J C16 H01L 109.5 . . ?
H01K C16 H01L 109.5 . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.080

