# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bc181_0m
_database_code_depnum_ccdc_archive 'CCDC 1964010'
loop_
_audit_author_name
_audit_author_address
'Ivy Ghosh'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 Co N4 O3, Cl O4'
_chemical_formula_sum            'C32 H29 Cl Co N4 O7'
_chemical_formula_weight         675.97

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6498(12)
_cell_length_b                   12.2814(14)
_cell_length_c                   13.1786(16)
_cell_angle_alpha                75.850(5)
_cell_angle_beta                 83.335(5)
_cell_angle_gamma                66.493(5)
_cell_volume                     1532.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5646
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.94

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             698
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9205
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7922
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         22.99
_reflns_number_total             4013
_reflns_number_gt                3707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  Ortep

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.8572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4013
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.85968(4) 0.67497(4) 0.73028(3) 0.0353(2) Uani 1 1 d . . .
Cl1 Cl 0.54742(11) 0.62732(11) 0.16783(11) 0.0676(4) Uani 1 1 d . . .
O1 O 1.0334(3) 0.6953(3) 0.7400(2) 0.0476(7) Uani 1 1 d . . .
N1 N 0.9167(3) 0.5167(3) 0.8483(2) 0.0378(7) Uani 1 1 d . . .
N2 N 0.7103(3) 0.8276(3) 0.7759(2) 0.0425(8) Uani 1 1 d . . .
O3 O 1.2331(3) 0.7506(2) 0.7814(2) 0.0456(7) Uani 1 1 d . . .
H3 H 1.2445 0.6813 0.7789 0.068 Uiso 1 1 calc R . .
O2 O 0.9624(3) 0.8456(3) 0.6025(2) 0.0603(8) Uani 1 1 d . . .
C20 C 1.1479(3) 0.8349(3) 0.6983(3) 0.0371(8) Uani 1 1 d . . .
N3 N 0.6767(3) 0.6305(3) 0.7553(2) 0.0430(8) Uani 1 1 d . . .
C19 C 1.0389(4) 0.7891(4) 0.6763(3) 0.0412(9) Uani 1 1 d . . .
N4 N 0.8369(3) 0.6460(3) 0.5851(2) 0.0448(8) Uani 1 1 d . . .
C21 C 1.0707(4) 0.9547(4) 0.7327(3) 0.0413(9) Uani 1 1 d . . .
C14 C 0.8161(4) 0.4839(3) 0.8987(3) 0.0397(9) Uani 1 1 d . . .
C27 C 1.2386(4) 0.8448(4) 0.6011(3) 0.0442(10) Uani 1 1 d . . .
C18 C 1.0459(4) 0.4471(3) 0.8760(3) 0.0421(9) Uani 1 1 d . . .
H18 H 1.1161 0.4695 0.8416 0.051 Uiso 1 1 calc R . .
C17 C 1.0785(4) 0.3425(4) 0.9543(3) 0.0510(10) Uani 1 1 d . . .
H17 H 1.1694 0.2950 0.9718 0.061 Uiso 1 1 calc R . .
C13 C 0.6734(4) 0.5690(4) 0.8665(3) 0.0484(10) Uani 1 1 d . . .
H13A H 0.6145 0.5239 0.8758 0.058 Uiso 1 1 calc R . .
H13B H 0.6370 0.6289 0.9096 0.058 Uiso 1 1 calc R . .
C6 C 0.5580(4) 0.7467(4) 0.7307(4) 0.0541(11) Uani 1 1 d . . .
H6A H 0.4752 0.7357 0.7609 0.065 Uiso 1 1 calc R . .
H6B H 0.5478 0.7741 0.6555 0.065 Uiso 1 1 calc R . .
C16 C 0.9758(5) 0.3100(4) 1.0055(3) 0.0531(10) Uani 1 1 d . . .
H16 H 0.9957 0.2404 1.0588 0.064 Uiso 1 1 calc R . .
C15 C 0.8430(4) 0.3807(4) 0.9777(3) 0.0484(10) Uani 1 1 d . . .
H15 H 0.7718 0.3595 1.0116 0.058 Uiso 1 1 calc R . .
C5 C 0.5791(4) 0.8395(4) 0.7744(3) 0.0486(10) Uani 1 1 d . . .
C1 C 0.7351(5) 0.9115(4) 0.8095(3) 0.0527(10) Uani 1 1 d . . .
H1 H 0.8253 0.9045 0.8099 0.063 Uiso 1 1 calc R . .
C8 C 0.7555(4) 0.5865(4) 0.5831(3) 0.0486(10) Uani 1 1 d . . .
C26 C 0.9742(4) 1.0526(4) 0.6697(3) 0.0513(10) Uani 1 1 d . . .
H26 H 0.9593 1.0474 0.6032 0.062 Uiso 1 1 calc R . .
C22 C 1.0940(5) 0.9673(4) 0.8301(3) 0.0539(10) Uani 1 1 d . . .
H22 H 1.1598 0.9037 0.8733 0.065 Uiso 1 1 calc R . .
C7 C 0.6891(4) 0.5502(4) 0.6844(3) 0.0546(11) Uani 1 1 d . . .
H7A H 0.5989 0.5552 0.6716 0.066 Uiso 1 1 calc R . .
H7B H 0.7432 0.4667 0.7171 0.066 Uiso 1 1 calc R . .
C12 C 0.8999(5) 0.6788(4) 0.4958(3) 0.0578(11) Uani 1 1 d . . .
H12 H 0.9571 0.7192 0.4968 0.069 Uiso 1 1 calc R . .
C25 C 0.9000(5) 1.1581(4) 0.7049(4) 0.0685(13) Uani 1 1 d . . .
H25 H 0.8340 1.2224 0.6623 0.082 Uiso 1 1 calc R . .
C2 C 0.6333(5) 1.0072(4) 0.8433(4) 0.0691(13) Uani 1 1 d . . .
H2 H 0.6535 1.0648 0.8652 0.083 Uiso 1 1 calc R . .
C4 C 0.4736(5) 0.9323(5) 0.8081(4) 0.0691(14) Uani 1 1 d . . .
H4 H 0.3839 0.9384 0.8065 0.083 Uiso 1 1 calc R . .
C3 C 0.5000(5) 1.0154(5) 0.8439(4) 0.0778(15) Uani 1 1 d . . .
H3A H 0.4289 1.0774 0.8687 0.093 Uiso 1 1 calc R . .
C24 C 0.9218(6) 1.1694(5) 0.8007(4) 0.0806(16) Uani 1 1 d . . .
H24 H 0.8710 1.2408 0.8236 0.097 Uiso 1 1 calc R . .
C11 C 0.8831(6) 0.6549(6) 0.4033(4) 0.0760(15) Uani 1 1 d . . .
H11 H 0.9267 0.6802 0.3423 0.091 Uiso 1 1 calc R . .
C32 C 1.2726(4) 0.9441(5) 0.5616(4) 0.0644(13) Uani 1 1 d . . .
H32 H 1.2359 1.0122 0.5911 0.077 Uiso 1 1 calc R . .
C28 C 1.2976(5) 0.7454(5) 0.5559(4) 0.0662(13) Uani 1 1 d . . .
H28 H 1.2753 0.6777 0.5820 0.079 Uiso 1 1 calc R . .
C9 C 0.7360(5) 0.5598(5) 0.4920(4) 0.0689(14) Uani 1 1 d . . .
H9 H 0.6788 0.5191 0.4918 0.083 Uiso 1 1 calc R . .
C30 C 1.4222(6) 0.8413(8) 0.4334(4) 0.101(2) Uani 1 1 d . . .
H30 H 1.4844 0.8400 0.3776 0.121 Uiso 1 1 calc R . .
C29 C 1.3891(5) 0.7444(7) 0.4726(4) 0.090(2) Uani 1 1 d . . .
H29 H 1.4281 0.6761 0.4435 0.108 Uiso 1 1 calc R . .
C31 C 1.3648(6) 0.9404(7) 0.4752(5) 0.094(2) Uani 1 1 d . . .
H31 H 1.3864 1.0080 0.4463 0.113 Uiso 1 1 calc R . .
C23 C 1.0188(6) 1.0751(5) 0.8629(4) 0.0772(15) Uani 1 1 d . . .
H23 H 1.0349 1.0830 0.9281 0.093 Uiso 1 1 calc R . .
C10 C 0.8018(6) 0.5937(6) 0.4016(4) 0.0845(17) Uani 1 1 d . . .
H10 H 0.7909 0.5751 0.3397 0.101 Uiso 1 1 calc R . .
O6 O 0.6153(7) 0.5200(5) 0.1401(7) 0.181(3) Uani 1 1 d . . .
O7 O 0.6229(9) 0.6940(8) 0.1749(8) 0.097(2) Uiso 0.50 1 d P . .
O5 O 0.4068(9) 0.6706(8) 0.1724(8) 0.095(2) Uiso 0.50 1 d P . .
O4 O 0.4665(18) 0.6590(15) 0.2521(13) 0.176(5) Uiso 0.50 1 d P . .
O4A O 0.5763(16) 0.5554(15) 0.2799(12) 0.165(5) Uiso 0.50 1 d P . .
O7A O 0.6038(12) 0.7087(10) 0.1007(10) 0.122(3) Uiso 0.50 1 d P . .
O5A O 0.4271(13) 0.6760(11) 0.0996(11) 0.139(4) Uiso 0.50 1 d P . .


_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 1.985(3) . ?
Co1 N4 2.087(3) . ?
Co1 N2 2.088(3) . ?
Co1 N1 2.089(3) . ?
Co1 N3 2.195(3) . ?
Cl1 O6 1.344(5) . ?
Cl1 O4 1.360(16) . ?
Cl1 O5 1.375(9) . ?
Cl1 O7 1.380(9) . ?
Cl1 O7A 1.437(12) . ?
Cl1 O5A 1.484(13) . ?
Cl1 O4A 1.519(15) . ?
O1 C19 1.267(5) . ?
N1 C18 1.335(5) . ?
N1 C14 1.342(5) . ?
N2 C1 1.339(5) . ?
N2 C5 1.348(5) . ?
O3 C20 1.422(4) . ?
O3 H3 0.8200 . ?
O2 C19 1.223(5) . ?
C20 C27 1.522(5) . ?
C20 C21 1.524(5) . ?
C20 C19 1.557(5) . ?
N3 C6 1.472(5) . ?
N3 C7 1.476(5) . ?
N3 C13 1.479(5) . ?
N4 C12 1.341(5) . ?
N4 C8 1.343(5) . ?
C21 C26 1.384(6) . ?
C21 C22 1.391(5) . ?
C14 C15 1.380(5) . ?
C14 C13 1.500(6) . ?
C27 C32 1.375(6) . ?
C27 C28 1.377(6) . ?
C18 C17 1.384(6) . ?
C18 H18 0.9300 . ?
C17 C16 1.362(6) . ?
C17 H17 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 C5 1.496(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C16 C15 1.369(6) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C5 C4 1.367(6) . ?
C1 C2 1.372(6) . ?
C1 H1 0.9300 . ?
C8 C9 1.378(6) . ?
C8 C7 1.491(6) . ?
C26 C25 1.382(6) . ?
C26 H26 0.9300 . ?
C22 C23 1.390(7) . ?
C22 H22 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 C11 1.368(6) . ?
C12 H12 0.9300 . ?
C25 C24 1.360(7) . ?
C25 H25 0.9300 . ?
C2 C3 1.382(8) . ?
C2 H2 0.9300 . ?
C4 C3 1.356(8) . ?
C4 H4 0.9300 . ?
C3 H3A 0.9300 . ?
C24 C23 1.363(8) . ?
C24 H24 0.9300 . ?
C11 C10 1.358(8) . ?
C11 H11 0.9300 . ?
C32 C31 1.411(8) . ?
C32 H32 0.9300 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9300 . ?
C9 C10 1.372(7) . ?
C9 H9 0.9300 . ?
C30 C29 1.341(10) . ?
C30 C31 1.347(10) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?
O7 O7A 0.980(12) . ?
O5 O5A 0.951(13) . ?
O5 O4 1.240(16) . ?
O4 O4A 1.343(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N4 112.90(12) . . ?
O1 Co1 N2 103.56(12) . . ?
N4 Co1 N2 117.05(12) . . ?
O1 Co1 N1 92.18(11) . . ?
N4 Co1 N1 113.45(12) . . ?
N2 Co1 N1 114.43(12) . . ?
O1 Co1 N3 167.40(11) . . ?
N4 Co1 N3 77.18(12) . . ?
N2 Co1 N3 76.92(12) . . ?
N1 Co1 N3 76.44(12) . . ?
O6 Cl1 O4 132.7(8) . . ?
O6 Cl1 O5 117.8(5) . . ?
O4 Cl1 O5 53.9(7) . . ?
O6 Cl1 O7 117.2(5) . . ?
O4 Cl1 O7 93.1(8) . . ?
O5 Cl1 O7 124.3(6) . . ?
O6 Cl1 O7A 104.7(6) . . ?
O4 Cl1 O7A 121.1(8) . . ?
O5 Cl1 O7A 115.0(6) . . ?
O7 Cl1 O7A 40.6(5) . . ?
O6 Cl1 O5A 99.3(6) . . ?
O4 Cl1 O5A 91.8(8) . . ?
O5 Cl1 O5A 38.6(5) . . ?
O7 Cl1 O5A 123.0(6) . . ?
O7A Cl1 O5A 90.6(7) . . ?
O6 Cl1 O4A 86.0(7) . . ?
O4 Cl1 O4A 55.3(8) . . ?
O5 Cl1 O4A 98.9(7) . . ?
O7 Cl1 O4A 92.9(7) . . ?
O7A Cl1 O4A 132.4(8) . . ?
O5A Cl1 O4A 134.1(8) . . ?
C19 O1 Co1 112.2(2) . . ?
C18 N1 C14 118.6(3) . . ?
C18 N1 Co1 124.2(2) . . ?
C14 N1 Co1 117.3(2) . . ?
C1 N2 C5 118.0(4) . . ?
C1 N2 Co1 125.2(3) . . ?
C5 N2 Co1 116.7(3) . . ?
C20 O3 H3 109.5 . . ?
O3 C20 C27 107.9(3) . . ?
O3 C20 C21 108.2(3) . . ?
C27 C20 C21 114.0(3) . . ?
O3 C20 C19 110.3(3) . . ?
C27 C20 C19 109.3(3) . . ?
C21 C20 C19 107.2(3) . . ?
C6 N3 C7 112.0(3) . . ?
C6 N3 C13 111.3(3) . . ?
C7 N3 C13 111.7(3) . . ?
C6 N3 Co1 106.6(2) . . ?
C7 N3 Co1 107.5(2) . . ?
C13 N3 Co1 107.4(2) . . ?
O2 C19 O1 124.0(4) . . ?
O2 C19 C20 119.6(4) . . ?
O1 C19 C20 116.3(3) . . ?
C12 N4 C8 118.3(3) . . ?
C12 N4 Co1 125.1(3) . . ?
C8 N4 Co1 116.5(3) . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C20 121.4(3) . . ?
C22 C21 C20 120.4(3) . . ?
N1 C14 C15 121.8(4) . . ?
N1 C14 C13 115.6(3) . . ?
C15 C14 C13 122.6(3) . . ?
C32 C27 C28 118.7(4) . . ?
C32 C27 C20 123.1(4) . . ?
C28 C27 C20 118.0(4) . . ?
N1 C18 C17 122.0(4) . . ?
N1 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N3 C13 C14 108.9(3) . . ?
N3 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N3 C6 C5 109.3(3) . . ?
N3 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N3 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N2 C5 C4 121.7(4) . . ?
N2 C5 C6 115.2(3) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C1 C2 122.9(4) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N4 C8 C9 121.4(4) . . ?
N4 C8 C7 116.6(3) . . ?
C9 C8 C7 122.0(4) . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C7 C8 110.5(3) . . ?
N3 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N3 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N4 C12 C11 122.4(4) . . ?
N4 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C27 C32 C31 118.4(6) . . ?
C27 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C27 C28 C29 121.2(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
O7A O7 Cl1 72.8(10) . . ?
O5A O5 O4 137.5(15) . . ?
O5A O5 Cl1 76.9(10) . . ?
O4 O5 Cl1 62.4(9) . . ?
O5 O4 O4A 116.8(15) . . ?
O5 O4 Cl1 63.6(9) . . ?
O4A O4 Cl1 68.4(11) . . ?
O4 O4A Cl1 56.3(9) . . ?
O7 O7A Cl1 66.6(9) . . ?
O5 O5A Cl1 64.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        22.99
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.066

# 
_vrf_PLAT029_bc181_0m            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low. 0.940 Why?
RESPONSE: This occurs due to the area detector data.
The higher angle (less well determined) may not be complete.
If a more rigid (lower) high angle cutoff is imposed, 100% coverage is achieved. 
;
# end validation Reply Form
# 
_vrf_THETM01_bc181_0m            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550. Calculated sin(theta_max)/wavelength = 0.5495.
RESPONSE: Arising from small size and poor quality of the crystal.
;
####################################################################### 
# 
# 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_bcp
_database_code_depnum_ccdc_archive 'CCDC 1964013'
loop_
_audit_author_name
_audit_author_address
'Ivy Ghosh'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Co N6 O4, C24 H20 B'
_chemical_formula_sum            'C48 H36 B Co N6 O4'
_chemical_formula_weight         830.57

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.263(2)
_cell_length_b                   14.740(3)
_cell_length_c                   15.250(5)
_cell_angle_alpha                102.166(6)
_cell_angle_beta                 100.967(6)
_cell_angle_gamma                113.879(4)
_cell_volume                     2535.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2706
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      19.21

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13439
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         19.34
_reflns_number_total             4292
_reflns_number_gt                3182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Mercury 2.3'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.015 0.000 0.500 753.0 181.8
_platon_squeeze_details          
;
The unit cell contains 10 acetonitrile molecules which have been treated as a diffuse contribution to the overall scatterin without 
specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4292
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.963
_refine_ls_restrained_S_all      1.963
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.99903(7) 0.26581(6) 0.06237(6) 0.0329(3) Uani 1 1 d . . .
N5 N 1.0359(4) 0.1566(3) 0.0758(3) 0.0256(12) Uani 1 1 d . . .
N2 N 0.9600(4) 0.3744(4) 0.0532(4) 0.0307(13) Uani 1 1 d . . .
N4 N 1.1172(3) 0.2968(4) -0.0009(3) 0.0249(12) Uani 1 1 d . . .
N1 N 1.1088(4) 0.3688(4) 0.1797(3) 0.0343(13) Uani 1 1 d . . .
C7 C 1.1533(5) 0.3732(5) -0.0402(4) 0.0389(18) Uani 1 1 d . . .
H7 H 1.1203 0.4182 -0.0381 0.047 Uiso 1 1 calc R . .
C25 C 0.8436(5) 0.0927(5) -0.1139(5) 0.0410(17) Uani 1 1 d . . .
H25 H 0.8803 0.0543 -0.0967 0.049 Uiso 1 1 calc R . .
O2 O 1.0020(3) 0.5442(3) 0.1376(3) 0.0481(13) Uani 1 1 d . . .
O3 O 1.1617(3) 0.0879(3) 0.0481(3) 0.0415(12) Uani 1 1 d . . .
O1 O 0.8178(3) 0.4056(3) -0.0319(3) 0.0420(12) Uani 1 1 d . . .
C79 C 1.1666(5) 0.2296(5) -0.0051(4) 0.0342(17) Uani 1 1 d . . .
N6 N 0.8890(4) 0.2057(4) 0.1271(3) 0.0342(13) Uani 1 1 d . . .
O4 O 1.0030(3) 0.0314(3) 0.1521(3) 0.0438(12) Uani 1 1 d . . .
C8 C 0.9855(5) 0.0986(5) 0.1268(4) 0.0351(17) Uani 1 1 d . . .
C77 C 1.2521(5) 0.2409(5) -0.0463(4) 0.0463(19) Uani 1 1 d . . .
H5 H 1.2858 0.1964 -0.0476 0.056 Uiso 1 1 calc R . .
C22 C 0.8219(6) 0.2443(5) -0.0846(5) 0.0369(17) Uani 1 1 d . . .
C11 C 0.5305(6) 0.6734(5) 0.6796(5) 0.0313(16) Uani 1 1 d . . .
C75 C 1.1076(5) 0.4640(5) 0.1980(5) 0.0296(16) Uani 1 1 d . . .
C73 C 1.1893(6) 0.3608(5) 0.2419(5) 0.0434(18) Uani 1 1 d . . .
H1 H 1.1938 0.2982 0.2290 0.052 Uiso 1 1 calc R . .
C71 C 1.2651(5) 0.4405(6) 0.3235(5) 0.0516(19) Uani 1 1 d . . .
H2 H 1.3182 0.4313 0.3654 0.062 Uiso 1 1 calc R . .
C6 C 1.2877(5) 0.3211(6) -0.0865(4) 0.0526(19) Uani 1 1 d . . .
H6 H 1.3453 0.3299 -0.1153 0.063 Uiso 1 1 calc R . .
C17 C 0.3143(6) 0.6018(5) 0.6942(5) 0.0428(18) Uani 1 1 d . . .
C15 C 0.4835(5) 0.7162(5) 0.8482(5) 0.0358(17) Uani 1 1 d . . .
C13 C 0.4617(6) 0.5271(5) 0.7576(5) 0.0373(17) Uani 1 1 d . . .
C12 C 0.6422(6) 0.7557(5) 0.7139(4) 0.0344(16) Uani 1 1 d . . .
H12 H 0.6726 0.7919 0.7782 0.041 Uiso 1 1 calc R . .
C14 C 0.5560(6) 0.5352(5) 0.8232(5) 0.056(2) Uani 1 1 d . . .
H14 H 0.6103 0.6007 0.8654 0.067 Uiso 1 1 calc R . .
C16 C 0.4539(5) 0.6828(5) 0.9232(5) 0.0441(18) Uani 1 1 d . . .
H16 H 0.4230 0.6117 0.9157 0.053 Uiso 1 1 calc R . .
C18 C 0.7359(6) 0.1829(6) 0.1924(5) 0.062(2) Uani 1 1 d . . .
H18 H 0.6829 0.2050 0.2072 0.075 Uiso 1 1 calc R . .
C19 C 0.7391(7) 0.0995(6) 0.2165(5) 0.076(2) Uani 1 1 d . . .
H19 H 0.6875 0.0628 0.2451 0.091 Uiso 1 1 calc R . .
C20 C 0.6686(6) 0.7329(6) 0.5604(5) 0.0444(18) Uani 1 1 d . . .
H20 H 0.7132 0.7538 0.5212 0.053 Uiso 1 1 calc R . .
C21 C 0.4966(8) 0.3521(7) 0.7685(6) 0.054(2) Uani 1 1 d . . .
H21 H 0.5098 0.2954 0.7717 0.065 Uiso 1 1 calc R . .
N3 N 0.8796(4) 0.1901(4) -0.0566(3) 0.0307(13) Uani 1 1 d . . .
C27 C 0.8664(6) 0.3519(5) -0.0189(4) 0.0364(17) Uani 1 1 d . . .
C24 C 0.7551(6) 0.0485(5) -0.1966(5) 0.057(2) Uani 1 1 d . . .
H24 H 0.7339 -0.0185 -0.2348 0.068 Uiso 1 1 calc R . .
C26 C 0.7309(6) 0.2003(5) -0.1669(5) 0.056(2) Uani 1 1 d . . .
H26 H 0.6929 0.2382 -0.1831 0.067 Uiso 1 1 calc R . .
C29 C 1.1243(5) 0.1485(5) 0.0424(4) 0.0319(16) Uani 1 1 d . . .
C69 C 1.2385(6) 0.3860(5) -0.0835(4) 0.0500(19) Uani 1 1 d . . .
H30 H 1.2620 0.4390 -0.1106 0.060 Uiso 1 1 calc R . .
C70 C 0.8933(5) 0.1247(5) 0.1513(4) 0.0371(17) Uani 1 1 d . . .
C67 C 0.8087(6) 0.2343(5) 0.1473(4) 0.0493(19) Uani 1 1 d . . .
H32 H 0.8033 0.2894 0.1301 0.059 Uiso 1 1 calc R . .
C65 C 0.4925(5) 0.6196(5) 0.5820(5) 0.0373(17) Uani 1 1 d . . .
H34 H 0.4189 0.5626 0.5561 0.045 Uiso 1 1 calc R . .
C72 C 0.5567(6) 0.6461(5) 0.5238(5) 0.0459(18) Uani 1 1 d . . .
H33 H 0.5274 0.6074 0.4600 0.055 Uiso 1 1 calc R . .
C74 C 0.7102(5) 0.7862(4) 0.6571(5) 0.0418(18) Uani 1 1 d . . .
H35 H 0.7842 0.8426 0.6834 0.050 Uiso 1 1 calc R . .
C63 C 0.5714(6) 0.4491(7) 0.8277(5) 0.060(2) Uani 1 1 d . . .
H36 H 0.6356 0.4583 0.8731 0.072 Uiso 1 1 calc R . .
C76 C 0.4009(8) 0.3385(5) 0.7035(5) 0.065(2) Uani 1 1 d . . .
H37 H 0.3466 0.2719 0.6632 0.077 Uiso 1 1 calc R . .
C40 C 0.5306(5) 0.8239(6) 0.8662(5) 0.0456(18) Uani 1 1 d . . .
H40 H 0.5513 0.8507 0.8186 0.055 Uiso 1 1 calc R . .
C61 C 0.8228(6) 0.0720(5) 0.1963(5) 0.058(2) Uani 1 1 d . . .
H38 H 0.8302 0.0176 0.2136 0.070 Uiso 1 1 calc R . .
C78 C 0.1674(7) 0.6286(6) 0.5898(5) 0.082(3) Uani 1 1 d . . .
H39 H 0.1492 0.6597 0.5463 0.098 Uiso 1 1 calc R . .
C41 C 0.2228(7) 0.5372(5) 0.7197(4) 0.060(2) Uani 1 1 d . . .
H41 H 0.2387 0.5049 0.7628 0.072 Uiso 1 1 calc R . .
C42 C 0.3855(6) 0.4244(6) 0.6983(4) 0.058(2) Uani 1 1 d . . .
H42 H 0.3206 0.4137 0.6527 0.069 Uiso 1 1 calc R . .
C43 C 1.1807(6) 0.5454(5) 0.2775(5) 0.0429(18) Uani 1 1 d . . .
H43 H 1.1768 0.6082 0.2887 0.051 Uiso 1 1 calc R . .
C44 C 0.6957(6) 0.1022(6) -0.2247(5) 0.067(2) Uani 1 1 d . . .
H44 H 0.6348 0.0721 -0.2807 0.081 Uiso 1 1 calc R . .
C45 C 1.0181(5) 0.4670(6) 0.1269(4) 0.0309(16) Uani 1 1 d . . .
C46 C 0.4685(5) 0.7507(7) 1.0081(5) 0.054(2) Uani 1 1 d . . .
H46 H 0.4458 0.7245 1.0554 0.065 Uiso 1 1 calc R . .
B1 B 0.4495(6) 0.6308(6) 0.7450(5) 0.038(2) Uani 1 1 d . . .
C47 C 1.2611(5) 0.5352(5) 0.3421(5) 0.0519(19) Uani 1 1 d . . .
H47 H 1.3112 0.5906 0.3967 0.062 Uiso 1 1 calc R . .
C49 C 0.5165(6) 0.8567(7) 1.0228(5) 0.060(2) Uani 1 1 d . . .
H49 H 0.5272 0.9029 1.0798 0.073 Uiso 1 1 calc R . .
C48 C 0.5483(5) 0.8929(5) 0.9512(6) 0.056(2) Uani 1 1 d . . .
H48 H 0.5819 0.9645 0.9601 0.068 Uiso 1 1 calc R . .
C52 C 0.2824(6) 0.6471(5) 0.6269(5) 0.057(2) Uani 1 1 d . . .
H52 H 0.3397 0.6907 0.6066 0.069 Uiso 1 1 calc R . .
C50 C 0.0834(7) 0.5640(7) 0.6194(6) 0.079(3) Uani 1 1 d . . .
H50 H 0.0073 0.5509 0.5949 0.095 Uiso 1 1 calc R . .
C51 C 0.1078(7) 0.5177(6) 0.6840(6) 0.081(3) Uani 1 1 d . . .
H51 H 0.0495 0.4745 0.7038 0.097 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.901(4) . ?
Co1 N2 1.894(4) . ?
Co1 N3 1.916(4) . ?
Co1 N6 1.938(5) . ?
Co1 N1 1.924(4) . ?
Co1 N4 1.943(4) . ?
N5 C8 1.341(7) . ?
N5 C29 1.400(7) . ?
N2 C27 1.362(7) . ?
N2 C45 1.376(7) . ?
N4 C7 1.346(6) . ?
N4 C79 1.391(6) . ?
N1 C73 1.348(6) . ?
N1 C75 1.379(6) . ?
C7 C69 1.384(7) . ?
C7 H7 0.9300 . ?
C25 N3 1.345(6) . ?
C25 C24 1.365(7) . ?
C25 H25 0.9300 . ?
O2 C45 1.224(6) . ?
O3 C29 1.195(6) . ?
O1 C27 1.229(6) . ?
C79 C77 1.368(7) . ?
C79 C29 1.498(8) . ?
N6 C70 1.340(6) . ?
N6 C67 1.357(6) . ?
O4 C8 1.223(6) . ?
C8 C70 1.510(8) . ?
C77 C6 1.399(8) . ?
C77 H5 0.9300 . ?
C22 C26 1.378(7) . ?
C22 N3 1.385(6) . ?
C22 C27 1.488(7) . ?
C11 C12 1.386(7) . ?
C11 C65 1.411(7) . ?
C11 B1 1.634(9) . ?
C75 C43 1.359(7) . ?
C75 C45 1.470(7) . ?
C73 C71 1.375(7) . ?
C73 H1 0.9300 . ?
C71 C47 1.390(7) . ?
C71 H2 0.9300 . ?
C6 C69 1.357(7) . ?
C6 H6 0.9300 . ?
C17 C41 1.389(8) . ?
C17 C52 1.425(8) . ?
C17 B1 1.647(9) . ?
C15 C40 1.390(7) . ?
C15 C16 1.399(7) . ?
C15 B1 1.643(9) . ?
C13 C14 1.390(7) . ?
C13 C42 1.402(7) . ?
C13 B1 1.646(9) . ?
C12 C74 1.378(7) . ?
C12 H12 0.9300 . ?
C14 C63 1.377(8) . ?
C14 H14 0.9300 . ?
C16 C46 1.385(7) . ?
C16 H16 0.9300 . ?
C18 C67 1.365(8) . ?
C18 C19 1.368(8) . ?
C18 H18 0.9300 . ?
C19 C61 1.391(8) . ?
C19 H19 0.9300 . ?
C20 C74 1.397(7) . ?
C20 C72 1.413(8) . ?
C20 H20 0.9300 . ?
C21 C63 1.345(8) . ?
C21 C76 1.365(8) . ?
C21 H21 0.9300 . ?
C24 C44 1.396(8) . ?
C24 H24 0.9300 . ?
C26 C44 1.359(7) . ?
C26 H26 0.9300 . ?
C69 H30 0.9300 . ?
C70 C61 1.352(8) . ?
C67 H32 0.9300 . ?
C65 C72 1.353(7) . ?
C65 H34 0.9300 . ?
C72 H33 0.9300 . ?
C74 H35 0.9300 . ?
C63 H36 0.9300 . ?
C76 C42 1.377(8) . ?
C76 H37 0.9300 . ?
C40 C48 1.381(7) . ?
C40 H40 0.9300 . ?
C61 H38 0.9300 . ?
C78 C50 1.365(9) . ?
C78 C52 1.410(8) . ?
C78 H39 0.9300 . ?
C41 C51 1.403(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C47 1.386(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C46 C49 1.375(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C49 C48 1.377(8) . ?
C49 H49 0.9300 . ?
C48 H48 0.9300 . ?
C52 H52 0.9300 . ?
C50 C51 1.373(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?

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 N2 177.7(2) . . ?
N5 Co1 N3 97.9(2) . . ?
N2 Co1 N3 83.0(2) . . ?
N5 Co1 N6 82.5(2) . . ?
N2 Co1 N6 95.3(2) . . ?
N3 Co1 N6 90.46(19) . . ?
N5 Co1 N1 96.2(2) . . ?
N2 Co1 N1 82.8(2) . . ?
N3 Co1 N1 165.8(2) . . ?
N6 Co1 N1 90.66(19) . . ?
N5 Co1 N4 83.1(2) . . ?
N2 Co1 N4 99.0(2) . . ?
N3 Co1 N4 90.66(17) . . ?
N6 Co1 N4 165.6(2) . . ?
N1 Co1 N4 91.74(18) . . ?
C8 N5 C29 122.7(5) . . ?
C8 N5 Co1 118.0(4) . . ?
C29 N5 Co1 118.8(5) . . ?
C27 N2 C45 123.5(5) . . ?
C27 N2 Co1 118.3(4) . . ?
C45 N2 Co1 117.6(4) . . ?
C7 N4 C79 118.7(5) . . ?
C7 N4 Co1 127.5(5) . . ?
C79 N4 Co1 113.7(4) . . ?
C73 N1 C75 117.3(5) . . ?
C73 N1 Co1 128.1(5) . . ?
C75 N1 Co1 114.4(4) . . ?
N4 C7 C69 121.3(5) . . ?
N4 C7 H7 119.3 . . ?
C69 C7 H7 119.3 . . ?
N3 C25 C24 122.2(6) . . ?
N3 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
N4 C79 C77 121.4(6) . . ?
N4 C79 C29 115.6(6) . . ?
C77 C79 C29 122.9(6) . . ?
C70 N6 C67 118.1(5) . . ?
C70 N6 Co1 114.2(5) . . ?
C67 N6 Co1 127.6(5) . . ?
O4 C8 N5 129.8(5) . . ?
O4 C8 C70 120.2(7) . . ?
N5 C8 C70 110.0(6) . . ?
C79 C77 C6 118.5(6) . . ?
C79 C77 H5 120.8 . . ?
C6 C77 H5 120.8 . . ?
C26 C22 N3 121.7(5) . . ?
C26 C22 C27 123.8(6) . . ?
N3 C22 C27 114.5(6) . . ?
C12 C11 C65 115.0(5) . . ?
C12 C11 B1 124.6(6) . . ?
C65 C11 B1 120.1(6) . . ?
N1 C75 C43 121.7(5) . . ?
N1 C75 C45 114.2(6) . . ?
C43 C75 C45 124.0(6) . . ?
N1 C73 C71 123.3(5) . . ?
N1 C73 H1 118.4 . . ?
C71 C73 H1 118.4 . . ?
C73 C71 C47 118.8(6) . . ?
C73 C71 H2 120.6 . . ?
C47 C71 H2 120.6 . . ?
C69 C6 C77 120.2(6) . . ?
C69 C6 H6 119.9 . . ?
C77 C6 H6 119.9 . . ?
C41 C17 C52 114.6(6) . . ?
C41 C17 B1 122.1(7) . . ?
C52 C17 B1 123.2(7) . . ?
C40 C15 C16 114.5(6) . . ?
C40 C15 B1 124.5(6) . . ?
C16 C15 B1 120.7(6) . . ?
C14 C13 C42 113.7(6) . . ?
C14 C13 B1 122.2(6) . . ?
C42 C13 B1 123.8(6) . . ?
C11 C12 C74 123.0(6) . . ?
C11 C12 H12 118.5 . . ?
C74 C12 H12 118.5 . . ?
C63 C14 C13 122.0(6) . . ?
C63 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C46 C16 C15 123.1(6) . . ?
C46 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C67 C18 C19 121.4(6) . . ?
C67 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C61 117.2(7) . . ?
C18 C19 H19 121.4 . . ?
C61 C19 H19 121.4 . . ?
C74 C20 C72 117.9(6) . . ?
C74 C20 H20 121.1 . . ?
C72 C20 H20 121.1 . . ?
C63 C21 C76 118.8(7) . . ?
C63 C21 H21 120.6 . . ?
C76 C21 H21 120.6 . . ?
C25 N3 C22 117.0(5) . . ?
C25 N3 Co1 129.1(4) . . ?
C22 N3 Co1 113.9(4) . . ?
O1 C27 N2 129.1(5) . . ?
O1 C27 C22 121.1(6) . . ?
N2 C27 C22 109.8(6) . . ?
C25 C24 C44 121.1(6) . . ?
C25 C24 H24 119.5 . . ?
C44 C24 H24 119.5 . . ?
C22 C26 C44 120.9(6) . . ?
C22 C26 H26 119.5 . . ?
C44 C26 H26 119.5 . . ?
O3 C29 N5 127.9(6) . . ?
O3 C29 C79 123.5(6) . . ?
N5 C29 C79 108.6(6) . . ?
C6 C69 C7 119.9(6) . . ?
C6 C69 H30 120.1 . . ?
C7 C69 H30 120.1 . . ?
N6 C70 C61 123.0(6) . . ?
N6 C70 C8 114.7(6) . . ?
C61 C70 C8 122.3(7) . . ?
N6 C67 C18 120.7(6) . . ?
N6 C67 H32 119.7 . . ?
C18 C67 H32 119.7 . . ?
C72 C65 C11 123.9(6) . . ?
C72 C65 H34 118.0 . . ?
C11 C65 H34 118.0 . . ?
C65 C72 C20 119.7(6) . . ?
C65 C72 H33 120.2 . . ?
C20 C72 H33 120.2 . . ?
C20 C74 C12 120.4(6) . . ?
C20 C74 H35 119.8 . . ?
C12 C74 H35 119.8 . . ?
C21 C63 C14 122.1(7) . . ?
C21 C63 H36 118.9 . . ?
C14 C63 H36 118.9 . . ?
C21 C76 C42 119.3(7) . . ?
C21 C76 H37 120.4 . . ?
C42 C76 H37 120.4 . . ?
C15 C40 C48 123.2(6) . . ?
C15 C40 H40 118.4 . . ?
C48 C40 H40 118.4 . . ?
C70 C61 C19 119.6(6) . . ?
C70 C61 H38 120.2 . . ?
C19 C61 H38 120.2 . . ?
C50 C78 C52 118.4(8) . . ?
C50 C78 H39 120.8 . . ?
C52 C78 H39 120.8 . . ?
C17 C41 C51 123.8(7) . . ?
C17 C41 H41 118.1 . . ?
C51 C41 H41 118.1 . . ?
C76 C42 C13 124.0(6) . . ?
C76 C42 H42 118.0 . . ?
C13 C42 H42 118.0 . . ?
C75 C43 C47 120.3(6) . . ?
C75 C43 H43 119.8 . . ?
C47 C43 H43 119.8 . . ?
C26 C44 C24 117.1(6) . . ?
C26 C44 H44 121.4 . . ?
C24 C44 H44 121.4 . . ?
O2 C45 N2 128.2(5) . . ?
O2 C45 C75 121.1(6) . . ?
N2 C45 C75 110.7(6) . . ?
C16 C46 C49 120.2(7) . . ?
C16 C46 H46 119.9 . . ?
C49 C46 H46 119.9 . . ?
C11 B1 C17 110.7(5) . . ?
C11 B1 C13 105.3(5) . . ?
C17 B1 C13 111.9(6) . . ?
C11 B1 C15 115.1(6) . . ?
C17 B1 C15 103.3(4) . . ?
C13 B1 C15 110.8(5) . . ?
C71 C47 C43 118.5(6) . . ?
C71 C47 H47 120.7 . . ?
C43 C47 H47 120.7 . . ?
C48 C49 C46 118.5(7) . . ?
C48 C49 H49 120.8 . . ?
C46 C49 H49 120.8 . . ?
C49 C48 C40 120.5(7) . . ?
C49 C48 H48 119.7 . . ?
C40 C48 H48 119.7 . . ?
C78 C52 C17 122.7(7) . . ?
C78 C52 H52 118.6 . . ?
C17 C52 H52 118.6 . . ?
C51 C50 C78 122.1(8) . . ?
C51 C50 H50 119.0 . . ?
C78 C50 H50 119.0 . . ?
C50 C51 C41 118.4(8) . . ?
C50 C51 H51 120.8 . . ?
C41 C51 H51 120.8 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        19.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.056

# 
_vrf_PLAT990_bcp                 
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...! Note 
RESPONSE: This occurs due to software version incompatibility. 
;
# end validation Reply Form
# 
_vrf_THETM01_bcp                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550. Calculated sin(theta_max)/wavelength = 0.4660.
RESPONSE: Arising from small size and poor quality of the crystal.
;
# end validation Reply Form
# 
_vrf_PLAT088_bcp                 
;
PROBLEM: Poor Data / Parameter Ratio ................ 7.95 Note.
RESPONSE: Arising from poor quality of the crystal.
;
# end validation Reply Form
# 
_vrf_PLAT094_bcp                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....4.03 Report.
RESPONSE: The alert arises mainly due to the presence of a q peak
that is not assigned to any element. However, when observed
closely the electron density appears to be around the phenyl ring
and also nearer to the metal centre. Thus, the residual electron
density may not be attributed to any atom.
;
####################################################################### 
# 
# 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_bc95ba_0m_sqr
_database_code_depnum_ccdc_archive 'CCDC 1964011'
loop_
_audit_author_name
_audit_author_address
'Ivy Ghosh'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H22 Co N4 O4, Cl O4, C2 H3 N'
_chemical_formula_sum            'C27 H25 Cl Co N5 O8'
_chemical_formula_weight         641.90

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.756(4)
_cell_length_b                   13.155(7)
_cell_length_c                   14.905(8)
_cell_angle_alpha                93.131(11)
_cell_angle_beta                 103.969(11)
_cell_angle_gamma                90.799(12)
_cell_volume                     1473.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3737
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      24.25

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10277
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         23.50
_reflns_number_total             4328
_reflns_number_gt                3245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'ortep 3v2'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 82 22 ' '
_platon_squeeze_details          
;
The unit cell contain one methanol molecule which has been treated as a diffuse contribution to the overall scattering without specific atoms positions by SQuEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4328
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61522(7) 0.63353(4) 0.77219(4) 0.0288(2) Uani 1 1 d . . .
N1 N 0.6393(5) 0.6226(3) 0.6455(3) 0.0339(9) Uani 1 1 d . . .
N2 N 0.7736(5) 0.5217(3) 0.7873(3) 0.0314(9) Uani 1 1 d . . .
H2A H 0.869(7) 0.544(4) 0.800(3) 0.037(15) Uiso 1 1 d . . .
N3 N 0.6277(5) 0.6241(3) 0.9023(3) 0.0304(9) Uani 1 1 d . . .
N4 N 0.4299(5) 0.7325(3) 0.7480(3) 0.0304(9) Uani 1 1 d . . .
N7 N 1.1564(18) 0.7325(8) 0.4692(8) 0.180(5) Uani 1 1 d . . .
O1 O 0.7900(4) 0.7411(2) 0.8016(2) 0.0321(7) Uani 1 1 d . . .
O2 O 1.0179(4) 0.6618(2) 0.8887(3) 0.0485(10) Uani 1 1 d . . .
O3 O 0.4228(4) 0.5370(2) 0.7430(2) 0.0318(7) Uani 1 1 d . . .
O4 O 0.1273(4) 0.5243(3) 0.7060(3) 0.0485(9) Uani 1 1 d . . .
O5 O 0.4856(11) 0.1222(5) 0.8022(5) 0.140(3) Uani 1 1 d . . .
O8C O 0.558(2) 0.1300(14) 0.6664(12) 0.091(5) Uiso 0.33 1 d P . .
O6 O 0.4610(9) 0.2654(5) 0.7296(4) 0.122(2) Uiso 1 1 d . . .
O7 O 0.7383(7) 0.2221(4) 0.8086(4) 0.1068(19) Uani 1 1 d . . .
O8A O 0.626(3) 0.1825(17) 0.6597(15) 0.124(7) Uiso 0.33 1 d P . .
O8B O 0.655(2) 0.0715(12) 0.7292(11) 0.087(4) Uiso 0.33 1 d P . .
C1 C 0.6017(6) 0.6941(4) 0.5829(3) 0.0408(12) Uani 1 1 d . . .
H1 H 0.5513 0.7543 0.5983 0.049 Uiso 1 1 calc R . .
C2 C 0.6362(8) 0.6803(4) 0.4967(4) 0.0512(14) Uani 1 1 d . . .
H2 H 0.6080 0.7304 0.4543 0.061 Uiso 1 1 calc R . .
C3 C 0.7125(8) 0.5920(5) 0.4739(4) 0.0538(15) Uani 1 1 d . . .
H3 H 0.7385 0.5820 0.4164 0.065 Uiso 1 1 calc R . .
C4 C 0.7498(6) 0.5182(4) 0.5380(4) 0.0449(13) Uani 1 1 d . . .
H4 H 0.7993 0.4574 0.5234 0.054 Uiso 1 1 calc R . .
C5 C 0.7136(6) 0.5349(3) 0.6234(3) 0.0360(11) Uani 1 1 d . . .
C6 C 0.7470(6) 0.4607(3) 0.6981(3) 0.0368(12) Uani 1 1 d . . .
H6A H 0.6462 0.4137 0.6900 0.044 Uiso 1 1 calc R . .
H6B H 0.8518 0.4220 0.6965 0.044 Uiso 1 1 calc R . .
C7 C 0.7480(6) 0.4647(3) 0.8662(3) 0.0369(12) Uani 1 1 d . . .
H7A H 0.8552 0.4291 0.8928 0.044 Uiso 1 1 calc R . .
H7B H 0.6513 0.4148 0.8452 0.044 Uiso 1 1 calc R . .
C8 C 0.7059(6) 0.5385(3) 0.9372(4) 0.0354(11) Uani 1 1 d . . .
C9 C 0.7396(6) 0.5249(4) 1.0312(4) 0.0432(13) Uani 1 1 d . . .
H9 H 0.7922 0.4657 1.0546 0.052 Uiso 1 1 calc R . .
C10 C 0.6956(7) 0.5984(4) 1.0899(4) 0.0459(13) Uani 1 1 d . . .
H10 H 0.7180 0.5897 1.1532 0.055 Uiso 1 1 calc R . .
C11 C 0.6166(7) 0.6863(4) 1.0531(4) 0.0453(13) Uani 1 1 d . . .
H11 H 0.5852 0.7374 1.0914 0.054 Uiso 1 1 calc R . .
C12 C 0.5859(6) 0.6964(3) 0.9596(3) 0.0345(11) Uani 1 1 d . . .
H12 H 0.5342 0.7554 0.9352 0.041 Uiso 1 1 calc R . .
C13 C 0.2654(6) 0.5744(4) 0.7214(3) 0.0334(11) Uani 1 1 d . . .
C14 C 0.2668(6) 0.6880(3) 0.7165(3) 0.0316(10) Uani 1 1 d . . .
C15 C 0.1190(6) 0.7427(4) 0.6812(4) 0.0422(12) Uani 1 1 d . . .
H15 H 0.0089 0.7100 0.6581 0.051 Uiso 1 1 calc R . .
C16 C 0.1363(7) 0.8468(4) 0.6806(4) 0.0488(14) Uani 1 1 d . . .
H16 H 0.0384 0.8853 0.6559 0.059 Uiso 1 1 calc R . .
C17 C 0.2992(7) 0.8930(4) 0.7169(4) 0.0472(13) Uani 1 1 d . . .
H17 H 0.3118 0.9636 0.7200 0.057 Uiso 1 1 calc R . .
C18 C 0.4441(7) 0.8345(4) 0.7489(4) 0.0395(12) Uani 1 1 d . . .
H18 H 0.5551 0.8663 0.7717 0.047 Uiso 1 1 calc R . .
C19 C 0.9448(6) 0.7400(3) 0.8593(3) 0.0317(11) Uani 1 1 d . . .
C20 C 1.0331(6) 0.8416(3) 0.8890(3) 0.0335(11) Uani 1 1 d . . .
C21 C 0.9630(7) 0.9309(4) 0.8506(4) 0.0446(13) Uani 1 1 d . . .
H21 H 0.8575 0.9284 0.8047 0.054 Uiso 1 1 calc R . .
C22 C 1.0511(8) 1.0235(4) 0.8812(4) 0.0518(14) Uani 1 1 d . . .
H22 H 1.0039 1.0834 0.8566 0.062 Uiso 1 1 calc R . .
C23 C 1.2066(8) 1.0265(4) 0.9471(4) 0.0550(15) Uani 1 1 d . . .
H23 H 1.2674 1.0885 0.9651 0.066 Uiso 1 1 calc R . .
C24 C 1.2757(7) 0.9408(4) 0.9876(4) 0.0558(15) Uani 1 1 d . . .
H24 H 1.3801 0.9446 1.0342 0.067 Uiso 1 1 calc R . .
C25 C 1.1885(6) 0.8482(4) 0.9583(4) 0.0407(12) Uani 1 1 d . . .
H25 H 1.2350 0.7894 0.9856 0.049 Uiso 1 1 calc R . .
C26 C 0.9604(14) 0.8460(12) 0.3566(11) 0.218(9) Uani 1 1 d . . .
H26A H 0.9234 0.9000 0.3931 0.327 Uiso 1 1 calc R . .
H26B H 0.8577 0.8089 0.3199 0.327 Uiso 1 1 calc R . .
H26C H 1.0265 0.8742 0.3167 0.327 Uiso 1 1 calc R . .
C27 C 1.0651(16) 0.7817(8) 0.4139(9) 0.119(3) Uani 1 1 d . . .
Cl2 Cl 0.5814(2) 0.17728(13) 0.75033(11) 0.0718(5) 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 1.898(3) . ?
Co1 O1 1.904(3) . ?
Co1 N2 1.917(4) . ?
Co1 N3 1.929(4) . ?
Co1 N4 1.935(4) . ?
Co1 N1 1.939(4) . ?
N1 C1 1.347(6) . ?
N1 C5 1.357(6) . ?
N2 C7 1.480(6) . ?
N2 C6 1.483(6) . ?
N3 C12 1.340(6) . ?
N3 C8 1.355(6) . ?
N4 C18 1.344(6) . ?
N4 C14 1.351(6) . ?
N7 C27 1.179(14) . ?
O1 C19 1.298(5) . ?
O2 C19 1.231(5) . ?
O3 C13 1.296(5) . ?
O4 C13 1.217(5) . ?
O5 Cl2 1.414(6) . ?
O8C O8A 0.89(2) . ?
O8C Cl2 1.337(17) . ?
O8C O8B 1.34(2) . ?
O6 Cl2 1.497(7) . ?
O7 Cl2 1.413(5) . ?
O8A Cl2 1.48(2) . ?
O8B Cl2 1.555(16) . ?
C1 C2 1.377(7) . ?
C2 C3 1.375(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.374(7) . ?
C5 C6 1.499(7) . ?
C7 C8 1.494(7) . ?
C8 C9 1.385(7) . ?
C9 C10 1.370(7) . ?
C10 C11 1.394(7) . ?
C11 C12 1.369(7) . ?
C13 C14 1.501(6) . ?
C14 C15 1.372(7) . ?
C15 C16 1.374(7) . ?
C16 C17 1.368(7) . ?
C17 C18 1.374(7) . ?
C19 C20 1.488(6) . ?
C20 C25 1.383(7) . ?
C20 C21 1.395(7) . ?
C21 C22 1.387(7) . ?
C22 C23 1.357(8) . ?
C23 C24 1.363(8) . ?
C24 C25 1.381(7) . ?
C26 C27 1.366(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
O3 Co1 O1 173.90(12) . . ?
O3 Co1 N2 88.15(15) . . ?
O1 Co1 N2 97.88(16) . . ?
O3 Co1 N3 89.88(14) . . ?
O1 Co1 N3 89.75(14) . . ?
N2 Co1 N3 85.07(16) . . ?
O3 Co1 N4 84.12(14) . . ?
O1 Co1 N4 89.89(14) . . ?
N2 Co1 N4 171.95(16) . . ?
N3 Co1 N4 97.11(15) . . ?
O3 Co1 N1 91.08(14) . . ?
O1 Co1 N1 90.50(14) . . ?
N2 Co1 N1 83.48(17) . . ?
N3 Co1 N1 168.47(16) . . ?
N4 Co1 N1 94.42(16) . . ?
C1 N1 C5 119.2(4) . . ?
C1 N1 Co1 126.9(3) . . ?
C5 N1 Co1 113.7(3) . . ?
C7 N2 C6 115.2(4) . . ?
C7 N2 Co1 108.4(3) . . ?
C6 N2 Co1 109.4(3) . . ?
C12 N3 C8 119.5(4) . . ?
C12 N3 Co1 126.7(3) . . ?
C8 N3 Co1 113.3(3) . . ?
C18 N4 C14 118.1(4) . . ?
C18 N4 Co1 129.3(3) . . ?
C14 N4 Co1 112.2(3) . . ?
C19 O1 Co1 126.9(3) . . ?
C13 O3 Co1 115.8(3) . . ?
O8A O8C Cl2 80(2) . . ?
O8A O8C O8B 108(2) . . ?
Cl2 O8C O8B 71.1(11) . . ?
O8C O8A Cl2 63.2(18) . . ?
O8C O8B Cl2 54.4(10) . . ?
N1 C1 C2 121.6(5) . . ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C4 118.8(5) . . ?
C5 C4 C3 119.9(5) . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C6 114.3(4) . . ?
C4 C5 C6 124.8(4) . . ?
N2 C6 C5 106.6(4) . . ?
N2 C7 C8 108.6(4) . . ?
N3 C8 C9 120.3(5) . . ?
N3 C8 C7 114.3(4) . . ?
C9 C8 C7 125.4(4) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 C11 118.7(5) . . ?
C12 C11 C10 118.9(5) . . ?
N3 C12 C11 122.2(5) . . ?
O4 C13 O3 124.7(4) . . ?
O4 C13 C14 121.7(4) . . ?
O3 C13 C14 113.6(4) . . ?
N4 C14 C15 122.3(4) . . ?
N4 C14 C13 113.6(4) . . ?
C15 C14 C13 124.1(4) . . ?
C14 C15 C16 118.9(5) . . ?
C17 C16 C15 119.2(5) . . ?
C16 C17 C18 119.6(5) . . ?
N4 C18 C17 121.8(5) . . ?
O2 C19 O1 124.1(4) . . ?
O2 C19 C20 120.6(4) . . ?
O1 C19 C20 115.4(4) . . ?
C25 C20 C21 118.6(4) . . ?
C25 C20 C19 119.1(4) . . ?
C21 C20 C19 122.3(4) . . ?
C22 C21 C20 119.7(5) . . ?
C23 C22 C21 119.9(5) . . ?
C22 C23 C24 121.6(5) . . ?
C23 C24 C25 119.0(5) . . ?
C24 C25 C20 121.1(5) . . ?
N7 C27 C26 174.3(14) . . ?
O8C Cl2 O7 129.0(8) . . ?
O8C Cl2 O5 108.6(9) . . ?
O7 Cl2 O5 110.6(4) . . ?
O8C Cl2 O8A 36.3(9) . . ?
O7 Cl2 O8A 99.7(9) . . ?
O5 Cl2 O8A 144.9(10) . . ?
O8C Cl2 O6 101.3(8) . . ?
O7 Cl2 O6 103.4(3) . . ?
O5 Cl2 O6 98.8(4) . . ?
O8A Cl2 O6 90.6(9) . . ?
O8C Cl2 O8B 54.5(8) . . ?
O7 Cl2 O8B 98.8(6) . . ?
O5 Cl2 O8B 84.3(6) . . ?
O8A Cl2 O8B 73.8(10) . . ?
O6 Cl2 O8B 154.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        23.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.090

# 
_vrf_PLAT990_bc95ba_0m_sqr       
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...! Note 
RESPONSE: This occurs due to software version incompatibility. 
;
# end validation Reply Form
# 
_vrf_THETM01_bc95ba_0m_sqr       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575. Calculated sin(theta_max)/wavelength = 0.5610.
RESPONSE: Arising from small size and poor quality of the crystal.
;
####################################################################### 
# 
# 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_bc115ap
_database_code_depnum_ccdc_archive 'CCDC 1964012'
loop_
_audit_author_name
_audit_author_address
'Ivy Ghosh'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C49 H43 B Co N4 O2'
_chemical_formula_weight         789.61

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_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                   31.550(3)
_cell_length_b                   12.8484(11)
_cell_length_c                   23.580(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.541(2)
_cell_angle_gamma                90.00
_cell_volume                     9008.0(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5758
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.66

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34046
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         22.81
_reflns_number_total             6109
_reflns_number_gt                4955
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Mercury 2.3'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.001 785.2 177.8
2 0.500 -0.500 0.178 785.2 177.8
_platon_squeeze_details          
;
The unit cell contains 2 tetrahydrofuran molecules which have been treated as a diffuse contribution to the overall scatterin without 
specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0414P)²+2.1065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6109
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.430877(10) 0.92144(2) 0.876838(13) 0.02480(11) Uani 1 1 d . . .
O1 O 0.49689(5) 0.92906(12) 0.91078(7) 0.0341(4) Uani 1 1 d . . .
O2 O 0.50375(5) 0.75761(14) 0.92215(8) 0.0446(5) Uani 1 1 d . . .
N4 N 0.40759(6) 0.84603(14) 0.93772(8) 0.0278(5) Uani 1 1 d . . .
N3 N 0.35727(6) 0.94234(14) 0.83703(8) 0.0244(4) Uani 1 1 d . . .
N2 N 0.41665(6) 0.85472(14) 0.79286(8) 0.0253(5) Uani 1 1 d . . .
N1 N 0.42344(6) 1.08248(14) 0.87389(8) 0.0268(5) Uani 1 1 d . . .
B1 B 0.77842(8) -0.0165(2) 0.39406(11) 0.0241(6) Uani 1 1 d . . .
C1 C 0.43369(9) 0.81659(19) 0.99298(11) 0.0362(6) Uani 1 1 d . . .
H1 H 0.4645 0.8284 1.0044 0.043 Uiso 1 1 calc R . .
C2 C 0.41681(10) 0.76961(19) 1.03354(11) 0.0420(7) Uani 1 1 d . . .
H2 H 0.4359 0.7500 1.0715 0.050 Uiso 1 1 calc R . .
C3 C 0.37128(10) 0.75232(19) 1.01682(11) 0.0393(7) Uani 1 1 d . . .
H3 H 0.3590 0.7211 1.0434 0.047 Uiso 1 1 calc R . .
C4 C 0.34403(9) 0.78205(18) 0.96000(11) 0.0354(6) Uani 1 1 d . . .
H4 H 0.3131 0.7716 0.9480 0.042 Uiso 1 1 calc R . .
C5 C 0.36317(8) 0.82738(18) 0.92124(10) 0.0300(6) Uani 1 1 d . . .
C6 C 0.33684(8) 0.85343(19) 0.85681(10) 0.0313(6) Uani 1 1 d . . .
H6A H 0.3364 0.7938 0.8314 0.038 Uiso 1 1 calc R . .
H6B H 0.3060 0.8699 0.8532 0.038 Uiso 1 1 calc R . .
C7 C 0.34625(8) 0.94587(19) 0.77114(10) 0.0309(6) Uani 1 1 d . . .
H7A H 0.3500 1.0163 0.7588 0.037 Uiso 1 1 calc R . .
H7B H 0.3151 0.9260 0.7517 0.037 Uiso 1 1 calc R . .
C8 C 0.37606(7) 0.87374(18) 0.75183(10) 0.0271(6) Uani 1 1 d . . .
C9 C 0.36320(8) 0.83248(19) 0.69404(10) 0.0328(6) Uani 1 1 d . . .
H9 H 0.3348 0.8461 0.6667 0.039 Uiso 1 1 calc R . .
C10 C 0.39290(9) 0.77146(19) 0.67790(11) 0.0363(6) Uani 1 1 d . . .
H10 H 0.3849 0.7437 0.6393 0.044 Uiso 1 1 calc R . .
C11 C 0.43496(9) 0.7516(2) 0.71969(11) 0.0365(6) Uani 1 1 d . . .
H11 H 0.4557 0.7105 0.7097 0.044 Uiso 1 1 calc R . .
C12 C 0.44533(8) 0.79407(19) 0.77635(11) 0.0345(6) Uani 1 1 d . . .
H12 H 0.4734 0.7802 0.8045 0.041 Uiso 1 1 calc R . .
C13 C 0.34621(8) 1.04177(18) 0.86018(11) 0.0302(6) Uani 1 1 d . . .
H13A H 0.3443 1.0312 0.9000 0.036 Uiso 1 1 calc R . .
H13B H 0.3172 1.0665 0.8339 0.036 Uiso 1 1 calc R . .
C14 C 0.38193(8) 1.12191(18) 0.86326(10) 0.0271(6) Uani 1 1 d . . .
C15 C 0.37355(9) 1.22703(18) 0.85910(10) 0.0336(6) Uani 1 1 d . . .
H15 H 0.3445 1.2516 0.8519 0.040 Uiso 1 1 calc R . .
C16 C 0.40812(9) 1.2955(2) 0.86557(11) 0.0396(7) Uani 1 1 d . . .
H16 H 0.4030 1.3669 0.8632 0.048 Uiso 1 1 calc R . .
C17 C 0.45089(9) 1.2559(2) 0.87572(12) 0.0453(7) Uani 1 1 d . . .
H17 H 0.4750 1.3003 0.8798 0.054 Uiso 1 1 calc R . .
C18 C 0.45702(9) 1.15030(19) 0.87970(11) 0.0380(6) Uani 1 1 d . . .
H18 H 0.4858 1.1243 0.8868 0.046 Uiso 1 1 calc R . .
C19 C 0.52048(8) 0.8460(2) 0.92653(10) 0.0324(6) Uani 1 1 d . . .
C20 C 0.57038(7) 0.86156(18) 0.95088(10) 0.0254(5) Uani 1 1 d . . .
C21 C 0.58917(8) 0.95523(19) 0.94261(10) 0.0292(6) Uani 1 1 d . . .
H21 H 0.5706 1.0087 0.9217 0.035 Uiso 1 1 calc R . .
C22 C 0.63505(8) 0.97024(19) 0.96495(10) 0.0318(6) Uani 1 1 d . . .
H22 H 0.6473 1.0331 0.9586 0.038 Uiso 1 1 calc R . .
C23 C 0.66270(8) 0.89190(19) 0.99679(10) 0.0307(6) Uani 1 1 d . . .
H23 H 0.6936 0.9025 1.0124 0.037 Uiso 1 1 calc R . .
C24 C 0.64478(8) 0.79824(19) 1.00554(10) 0.0328(6) Uani 1 1 d . . .
H24 H 0.6635 0.7455 1.0271 0.039 Uiso 1 1 calc R . .
C25 C 0.59875(8) 0.78249(19) 0.98224(10) 0.0330(6) Uani 1 1 d . . .
H25 H 0.5867 0.7187 0.9876 0.040 Uiso 1 1 calc R . .
C26 C 0.73370(7) -0.08913(17) 0.36019(9) 0.0238(5) Uani 1 1 d . . .
C27 C 0.69234(7) -0.06856(18) 0.36756(10) 0.0271(6) Uani 1 1 d . . .
H27 H 0.6904 -0.0114 0.3908 0.032 Uiso 1 1 calc R . .
C28 C 0.65407(8) -0.12827(18) 0.34234(10) 0.0294(6) Uani 1 1 d . . .
H28 H 0.6275 -0.1113 0.3490 0.035 Uiso 1 1 calc R . .
C29 C 0.65575(8) -0.21357(18) 0.30706(10) 0.0299(6) Uani 1 1 d . . .
H29 H 0.6301 -0.2532 0.2889 0.036 Uiso 1 1 calc R . .
C30 C 0.69568(8) -0.23870(18) 0.29931(10) 0.0308(6) Uani 1 1 d . . .
H30 H 0.6973 -0.2966 0.2765 0.037 Uiso 1 1 calc R . .
C31 C 0.73394(8) -0.17771(17) 0.32556(9) 0.0276(6) Uani 1 1 d . . .
H31 H 0.7607 -0.1967 0.3198 0.033 Uiso 1 1 calc R . .
C32 C 0.76259(7) 0.10701(17) 0.38348(9) 0.0216(5) Uani 1 1 d . . .
C33 C 0.74628(7) 0.15948(17) 0.42409(9) 0.0238(5) Uani 1 1 d . . .
H33 H 0.7453 0.1236 0.4579 0.029 Uiso 1 1 calc R . .
C34 C 0.73151(7) 0.26194(18) 0.41671(10) 0.0280(6) Uani 1 1 d . . .
H34 H 0.7211 0.2928 0.4452 0.034 Uiso 1 1 calc R . .
C35 C 0.73225(8) 0.31814(19) 0.36705(10) 0.0308(6) Uani 1 1 d . . .
H35 H 0.7227 0.3871 0.3620 0.037 Uiso 1 1 calc R . .
C36 C 0.74742(8) 0.26982(18) 0.32493(10) 0.0304(6) Uani 1 1 d . . .
H36 H 0.7478 0.3061 0.2910 0.037 Uiso 1 1 calc R . .
C37 C 0.76213(7) 0.16698(18) 0.33335(10) 0.0262(5) Uani 1 1 d . . .
H37 H 0.7722 0.1364 0.3044 0.031 Uiso 1 1 calc R . .
C38 C 0.79470(7) -0.03755(17) 0.46722(10) 0.0236(5) Uani 1 1 d . . .
C39 C 0.77380(8) -0.10433(18) 0.49593(10) 0.0292(6) Uani 1 1 d . . .
H39 H 0.7497 -0.1440 0.4725 0.035 Uiso 1 1 calc R . .
C40 C 0.78742(8) -0.1147(2) 0.55861(11) 0.0363(6) Uani 1 1 d . . .
H40 H 0.7721 -0.1597 0.5758 0.044 Uiso 1 1 calc R . .
C41 C 0.82345(9) -0.05822(19) 0.59478(11) 0.0378(7) Uani 1 1 d . . .
H41 H 0.8328 -0.0652 0.6364 0.045 Uiso 1 1 calc R . .
C42 C 0.84537(9) 0.00874(19) 0.56825(11) 0.0382(7) Uani 1 1 d . . .
H42 H 0.8698 0.0472 0.5921 0.046 Uiso 1 1 calc R . .
C43 C 0.83112(8) 0.01909(18) 0.50594(10) 0.0314(6) Uani 1 1 d . . .
H43 H 0.8463 0.0654 0.4892 0.038 Uiso 1 1 calc R . .
C44 C 0.81889(7) -0.04066(17) 0.36573(10) 0.0253(5) Uani 1 1 d . . .
C45 C 0.86328(8) -0.06476(17) 0.39993(11) 0.0310(6) Uani 1 1 d . . .
H45 H 0.8708 -0.0680 0.4415 0.037 Uiso 1 1 calc R . .
C46 C 0.89685(8) -0.08410(18) 0.37522(13) 0.0395(7) Uani 1 1 d . . .
H46 H 0.9258 -0.1004 0.4001 0.047 Uiso 1 1 calc R . .
C47 C 0.88708(9) -0.07907(19) 0.31373(13) 0.0432(7) Uani 1 1 d . . .
H47 H 0.9095 -0.0904 0.2969 0.052 Uiso 1 1 calc R . .
C48 C 0.84384(9) -0.05712(19) 0.27774(12) 0.0395(7) Uani 1 1 d . . .
H48 H 0.8367 -0.0542 0.2362 0.047 Uiso 1 1 calc R . .
C49 C 0.81066(8) -0.03920(18) 0.30333(11) 0.0317(6) Uani 1 1 d . . .
H49 H 0.7816 -0.0256 0.2779 0.038 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9680(15) . ?
Co1 N4 2.0605(19) . ?
Co1 N2 2.0648(18) . ?
Co1 N1 2.0809(19) . ?
Co1 N3 2.2109(18) . ?
O1 C19 1.283(3) . ?
O2 C19 1.242(3) . ?
N4 C1 1.342(3) . ?
N4 C5 1.345(3) . ?
N3 C6 1.462(3) . ?
N3 C13 1.476(3) . ?
N3 C7 1.475(3) . ?
N2 C12 1.346(3) . ?
N2 C8 1.344(3) . ?
N1 C18 1.343(3) . ?
N1 C14 1.347(3) . ?
B1 C38 1.649(3) . ?
B1 C44 1.656(3) . ?
B1 C32 1.657(3) . ?
B1 C26 1.657(3) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.505(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.496(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.390(3) . ?
C9 C10 1.370(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.510(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.373(3) . ?
C15 C16 1.370(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.498(3) . ?
C20 C21 1.384(3) . ?
C20 C25 1.392(3) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.398(3) . ?
C26 C31 1.402(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.402(3) . ?
C32 C37 1.407(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.389(3) . ?
C38 C43 1.408(3) . ?
C39 C40 1.401(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.377(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.392(3) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.397(3) . ?
C44 C49 1.406(3) . ?
C45 C46 1.391(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.374(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N4 108.40(7) . . ?
O1 Co1 N2 105.76(7) . . ?
N4 Co1 N2 117.34(7) . . ?
O1 Co1 N1 93.23(7) . . ?
N4 Co1 N1 115.36(7) . . ?
N2 Co1 N1 113.26(7) . . ?
O1 Co1 N3 170.10(7) . . ?
N4 Co1 N3 77.53(7) . . ?
N2 Co1 N3 77.45(7) . . ?
N1 Co1 N3 76.96(7) . . ?
C19 O1 Co1 120.58(15) . . ?
C1 N4 C5 118.2(2) . . ?
C1 N4 Co1 124.26(16) . . ?
C5 N4 Co1 117.54(15) . . ?
C6 N3 C13 111.98(18) . . ?
C6 N3 C7 112.72(17) . . ?
C13 N3 C7 111.17(17) . . ?
C6 N3 Co1 106.39(13) . . ?
C13 N3 Co1 107.02(13) . . ?
C7 N3 Co1 107.15(13) . . ?
C12 N2 C8 117.9(2) . . ?
C12 N2 Co1 124.47(15) . . ?
C8 N2 Co1 117.64(15) . . ?
C18 N1 C14 117.4(2) . . ?
C18 N1 Co1 124.43(16) . . ?
C14 N1 Co1 118.16(15) . . ?
C38 B1 C44 112.24(18) . . ?
C38 B1 C32 106.69(18) . . ?
C44 B1 C32 110.66(18) . . ?
C38 B1 C26 109.21(18) . . ?
C44 B1 C26 110.30(18) . . ?
C32 B1 C26 107.55(18) . . ?
N4 C1 C2 122.9(2) . . ?
N4 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N4 C5 C4 121.9(2) . . ?
N4 C5 C6 114.97(19) . . ?
C4 C5 C6 123.1(2) . . ?
N3 C6 C5 110.01(18) . . ?
N3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 C8 110.54(18) . . ?
N3 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 122.1(2) . . ?
N2 C8 C7 115.99(19) . . ?
C9 C8 C7 121.8(2) . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N2 C12 C11 123.0(2) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N3 C13 C14 110.07(18) . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 C15 122.3(2) . . ?
N1 C14 C13 114.6(2) . . ?
C15 C14 C13 123.0(2) . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N1 C18 C17 123.2(2) . . ?
N1 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O2 C19 O1 123.2(2) . . ?
O2 C19 C20 121.2(2) . . ?
O1 C19 C20 115.7(2) . . ?
C21 C20 C25 118.7(2) . . ?
C21 C20 C19 120.5(2) . . ?
C25 C20 C19 120.8(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C27 C26 C31 114.4(2) . . ?
C27 C26 B1 120.9(2) . . ?
C31 C26 B1 124.6(2) . . ?
C28 C27 C26 123.9(2) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 122.7(2) . . ?
C26 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C33 C32 C37 114.0(2) . . ?
C33 C32 B1 121.24(19) . . ?
C37 C32 B1 124.66(19) . . ?
C34 C33 C32 123.7(2) . . ?
C34 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 118.7(2) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 123.3(2) . . ?
C36 C37 H37 118.4 . . ?
C32 C37 H37 118.4 . . ?
C39 C38 C43 114.9(2) . . ?
C39 C38 B1 125.4(2) . . ?
C43 C38 B1 119.7(2) . . ?
C38 C39 C40 123.0(2) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 118.9(2) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 120.3(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 122.7(2) . . ?
C42 C43 H43 118.6 . . ?
C38 C43 H43 118.6 . . ?
C45 C44 C49 113.9(2) . . ?
C45 C44 B1 124.6(2) . . ?
C49 C44 B1 121.5(2) . . ?
C46 C45 C44 123.7(2) . . ?
C46 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 119.1(2) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C49 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 123.3(2) . . ?
C48 C49 H49 118.3 . . ?
C44 C49 H49 118.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        22.81
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.040

# 
_vrf_PLAT990_bc115ap             
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...! Note 
RESPONSE: This occurs due to software version incompatibility. 
;
# end validation Reply Form
# 
_vrf_THETM01_bc115ap             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550. Calculated sin(theta_max)/wavelength = 0.5455.
RESPONSE: Arising from small size and poor quality of the crystal.
;
####################################################################### 
# 
# 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_bc1805a_0m-sr
_database_code_depnum_ccdc_archive 'CCDC 1964014'
loop_
_audit_author_name
_audit_author_address
'Ivy Ghosh'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Co2 N8 O2, 4(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H42 Cl4 Co2 N10 O18'
_chemical_formula_weight         1210.50

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   16.4332(17)
_cell_length_b                   18.9379(19)
_cell_length_c                   18.6337(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.4380(10)
_cell_angle_gamma                90.00
_cell_volume                     5320.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2402
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      20.74

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19261
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         22.06
_reflns_number_total             3293
_reflns_number_gt                2565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  Ortep

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.686 0.250 174 43 ' '
2 0.000 0.314 0.750 174 43 ' '
3 0.500 0.186 0.250 174 43 ' '
4 0.500 0.814 0.750 174 43 ' '
_platon_squeeze_details          
;
The unit cell contains disorder solvent molecules which have been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+36.0869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3293
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25593(5) 0.19886(4) 0.44225(4) 0.0230(2) Uani 1 1 d . . .
O1 O 0.3288(2) 0.23783(19) 0.5426(2) 0.0234(9) Uani 1 1 d . . .
N1 N 0.2202(3) 0.1195(2) 0.4864(3) 0.0257(12) Uani 1 1 d . . .
N2 N 0.1721(3) 0.1638(2) 0.3430(3) 0.0264(12) Uani 1 1 d . . .
N3 N 0.3423(3) 0.1396(2) 0.4289(3) 0.0261(12) Uani 1 1 d . . .
N4 N 0.2795(3) 0.2684(2) 0.3776(3) 0.0238(11) Uani 1 1 d . . .
C1 C 0.2657(4) 0.0908(3) 0.5570(3) 0.0276(15) Uani 1 1 d . . .
H1 H 0.3195 0.1106 0.5897 0.033 Uiso 1 1 calc R . .
C2 C 0.2338(4) 0.0321(3) 0.5819(4) 0.0387(17) Uani 1 1 d . . .
H2 H 0.2665 0.0120 0.6305 0.046 Uiso 1 1 calc R . .
C3 C 0.1530(5) 0.0039(3) 0.5339(4) 0.0425(18) Uani 1 1 d . . .
H3 H 0.1288 -0.0335 0.5512 0.051 Uiso 1 1 calc R . .
C4 C 0.1085(4) 0.0315(3) 0.4605(4) 0.0353(16) Uani 1 1 d . . .
H4 H 0.0553 0.0115 0.4267 0.042 Uiso 1 1 calc R . .
C5 C 0.1434(4) 0.0893(3) 0.4371(3) 0.0275(15) Uani 1 1 d . . .
C6 C 0.1024(4) 0.1242(3) 0.3588(3) 0.0313(15) Uani 1 1 d . . .
H6A H 0.0758 0.0889 0.3185 0.038 Uiso 1 1 calc R . .
H6B H 0.0562 0.1564 0.3580 0.038 Uiso 1 1 calc R . .
C7 C 0.2202(4) 0.1179(3) 0.3060(3) 0.0336(16) Uani 1 1 d . . .
H7A H 0.1902 0.0727 0.2920 0.040 Uiso 1 1 calc R . .
H7B H 0.2179 0.1402 0.2584 0.040 Uiso 1 1 calc R . .
C8 C 0.3146(4) 0.1060(3) 0.3596(3) 0.0299(15) Uani 1 1 d . . .
C9 C 0.3714(4) 0.0631(3) 0.3405(4) 0.0423(18) Uani 1 1 d . . .
H9 H 0.3522 0.0407 0.2922 0.051 Uiso 1 1 calc R . .
C10 C 0.4572(5) 0.0542(4) 0.3951(4) 0.0477(19) Uani 1 1 d . . .
H10 H 0.4969 0.0265 0.3833 0.057 Uiso 1 1 calc R . .
C11 C 0.4836(4) 0.0865(4) 0.4668(4) 0.0411(17) Uani 1 1 d . . .
H11 H 0.5407 0.0795 0.5044 0.049 Uiso 1 1 calc R . .
C12 C 0.4253(4) 0.1288(3) 0.4825(4) 0.0333(16) Uani 1 1 d . . .
H12 H 0.4433 0.1506 0.5312 0.040 Uiso 1 1 calc R . .
C13 C 0.1358(4) 0.2280(3) 0.2942(3) 0.0301(15) Uani 1 1 d . . .
H13A H 0.0930 0.2513 0.3100 0.036 Uiso 1 1 calc R . .
H13B H 0.1066 0.2151 0.2394 0.036 Uiso 1 1 calc R . .
C14 C 0.2126(4) 0.2761(3) 0.3062(3) 0.0274(15) Uani 1 1 d . . .
C15 C 0.2178(4) 0.3227(3) 0.2516(4) 0.0352(16) Uani 1 1 d . . .
H15 H 0.1709 0.3276 0.2032 0.042 Uiso 1 1 calc R . .
C16 C 0.2942(4) 0.3621(3) 0.2702(4) 0.0410(17) Uani 1 1 d . . .
H16 H 0.2984 0.3951 0.2350 0.049 Uiso 1 1 calc R . .
C17 C 0.3638(4) 0.3522(3) 0.3408(4) 0.0366(17) Uani 1 1 d . . .
H17 H 0.4166 0.3769 0.3532 0.044 Uiso 1 1 calc R . .
C18 C 0.3541(4) 0.3051(3) 0.3930(3) 0.0289(15) Uani 1 1 d . . .
H18 H 0.4014 0.2985 0.4409 0.035 Uiso 1 1 calc R . .
N5 N 0.2140(5) 0.4605(4) 0.0753(5) 0.077(2) Uani 1 1 d . . .
C19 C 0.2362(5) 0.4096(5) 0.0598(5) 0.054(2) Uani 1 1 d . . .
C20 C 0.2684(6) 0.3427(5) 0.0416(6) 0.090(3) Uani 1 1 d . . .
H20A H 0.3316 0.3451 0.0575 0.136 Uiso 1 1 calc R . .
H20B H 0.2407 0.3341 -0.0137 0.136 Uiso 1 1 calc R . .
H20C H 0.2542 0.3050 0.0691 0.136 Uiso 1 1 calc R . .
Cl1 Cl 0.08071(11) 0.19054(10) 0.07046(10) 0.0485(5) Uani 1 1 d . . .
O2 O 0.0154(3) 0.2313(2) 0.0842(3) 0.0499(13) Uani 1 1 d . . .
O3 O 0.0526(3) 0.1560(3) -0.0004(3) 0.0760(18) Uani 1 1 d . . .
O4 O 0.1624(4) 0.2142(5) 0.1040(6) 0.179(5) Uani 1 1 d . . .
O5 O 0.0926(6) 0.1292(4) 0.1259(4) 0.149(4) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.44773(11) 0.2500 0.0298(5) Uani 1 2 d S . .
O6 O 0.4447(3) 0.4042(3) 0.1866(3) 0.0521(13) Uani 1 1 d . . .
O7 O 0.5542(3) 0.4922(2) 0.2239(2) 0.0368(11) Uani 1 1 d . . .
Cl3 Cl 0.0000 0.40997(12) 0.2500 0.0344(6) Uani 1 2 d S . .
O8 O 0.0774(3) 0.4533(3) 0.2712(3) 0.0620(15) Uani 1 1 d . . .
O9 O 0.0086(3) 0.3656(3) 0.3151(3) 0.0597(14) 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 N3 1.902(5) . ?
Co1 N1 1.915(5) . ?
Co1 O1 1.922(3) . ?
Co1 N4 1.926(5) . ?
Co1 N2 1.932(4) . ?
Co1 O1 1.941(4) 7_556 ?
Co1 Co1 2.9591(15) 7_556 ?
O1 Co1 1.941(4) 7_556 ?
N1 C1 1.344(7) . ?
N1 C5 1.356(7) . ?
N2 C6 1.492(7) . ?
N2 C13 1.493(7) . ?
N2 C7 1.514(7) . ?
N3 C8 1.346(7) . ?
N3 C12 1.348(7) . ?
N4 C18 1.337(7) . ?
N4 C14 1.356(7) . ?
C1 C2 1.384(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.497(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.492(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.386(8) . ?
C9 C10 1.382(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.499(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.375(8) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
N5 C19 1.108(9) . ?
C19 C20 1.464(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl1 O4 1.314(6) . ?
Cl1 O3 1.378(5) . ?
Cl1 O2 1.425(4) . ?
Cl1 O5 1.515(8) . ?
Cl2 O6 1.430(4) . ?
Cl2 O6 1.430(4) 2_655 ?
Cl2 O7 1.444(4) . ?
Cl2 O7 1.444(4) 2_655 ?
Cl3 O8 1.431(5) . ?
Cl3 O8 1.431(5) 2 ?
Cl3 O9 1.435(5) 2 ?
Cl3 O9 1.435(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
N3 Co1 N1 88.05(19) . . ?
N3 Co1 O1 98.37(18) . . ?
N1 Co1 O1 93.58(18) . . ?
N3 Co1 N4 88.52(19) . . ?
N1 Co1 N4 168.0(2) . . ?
O1 Co1 N4 98.28(17) . . ?
N3 Co1 N2 87.6(2) . . ?
N1 Co1 N2 85.3(2) . . ?
O1 Co1 N2 173.91(18) . . ?
N4 Co1 N2 83.1(2) . . ?
N3 Co1 O1 177.75(18) . 7_556 ?
N1 Co1 O1 93.59(17) . 7_556 ?
O1 Co1 O1 80.00(16) . 7_556 ?
N4 Co1 O1 90.17(17) . 7_556 ?
N2 Co1 O1 94.09(17) . 7_556 ?
N3 Co1 Co1 138.58(15) . 7_556 ?
N1 Co1 Co1 94.68(14) . 7_556 ?
O1 Co1 Co1 40.23(11) . 7_556 ?
N4 Co1 Co1 95.48(14) . 7_556 ?
N2 Co1 Co1 133.85(14) . 7_556 ?
O1 Co1 Co1 39.78(10) 7_556 7_556 ?
Co1 O1 Co1 100.00(16) . 7_556 ?
C1 N1 C5 119.9(5) . . ?
C1 N1 Co1 126.3(4) . . ?
C5 N1 Co1 113.7(4) . . ?
C6 N2 C13 112.2(4) . . ?
C6 N2 C7 112.4(5) . . ?
C13 N2 C7 110.1(4) . . ?
C6 N2 Co1 107.2(3) . . ?
C13 N2 Co1 105.3(3) . . ?
C7 N2 Co1 109.3(3) . . ?
C8 N3 C12 119.7(5) . . ?
C8 N3 Co1 114.8(4) . . ?
C12 N3 Co1 125.5(4) . . ?
C18 N4 C14 118.1(5) . . ?
C18 N4 Co1 128.1(4) . . ?
C14 N4 Co1 113.6(4) . . ?
N1 C1 C2 121.0(6) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.7(5) . . ?
N1 C5 C6 114.3(5) . . ?
C4 C5 C6 125.0(5) . . ?
N2 C6 C5 109.3(5) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 N2 112.0(5) . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
N2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 121.2(5) . . ?
N3 C8 C7 115.8(5) . . ?
C9 C8 C7 123.0(5) . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N3 C12 C11 121.2(6) . . ?
N3 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N2 C13 C14 107.2(5) . . ?
N2 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N4 C14 C15 122.0(5) . . ?
N4 C14 C13 112.8(5) . . ?
C15 C14 C13 125.2(5) . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 118.7(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 122.7(6) . . ?
N4 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N5 C19 C20 178.0(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 Cl1 O3 120.5(4) . . ?
O4 Cl1 O2 115.5(4) . . ?
O3 Cl1 O2 116.0(3) . . ?
O4 Cl1 O5 96.2(6) . . ?
O3 Cl1 O5 101.1(4) . . ?
O2 Cl1 O5 101.2(4) . . ?
O6 Cl2 O6 109.7(4) . 2_655 ?
O6 Cl2 O7 109.4(2) . . ?
O6 Cl2 O7 109.8(2) 2_655 . ?
O6 Cl2 O7 109.8(2) . 2_655 ?
O6 Cl2 O7 109.4(2) 2_655 2_655 ?
O7 Cl2 O7 108.6(3) . 2_655 ?
O8 Cl3 O8 110.0(5) . 2 ?
O8 Cl3 O9 110.3(3) . 2 ?
O8 Cl3 O9 108.9(3) 2 2 ?
O8 Cl3 O9 108.9(3) . . ?
O8 Cl3 O9 110.3(3) 2 . ?
O9 Cl3 O9 108.4(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
N3 Co1 O1 Co1 178.43(18) . . . 7_556 ?
N1 Co1 O1 Co1 -93.02(19) . . . 7_556 ?
N4 Co1 O1 Co1 88.71(19) . . . 7_556 ?
N2 Co1 O1 Co1 -14.3(18) . . . 7_556 ?
O1 Co1 O1 Co1 0.0 7_556 . . 7_556 ?
N3 Co1 N1 C1 72.4(5) . . . . ?
O1 Co1 N1 C1 -25.9(5) . . . . ?
N4 Co1 N1 C1 145.9(8) . . . . ?
N2 Co1 N1 C1 160.1(5) . . . . ?
O1 Co1 N1 C1 -106.1(5) 7_556 . . . ?
Co1 Co1 N1 C1 -66.2(5) 7_556 . . . ?
N3 Co1 N1 C5 -103.8(4) . . . . ?
O1 Co1 N1 C5 157.9(4) . . . . ?
N4 Co1 N1 C5 -30.3(12) . . . . ?
N2 Co1 N1 C5 -16.1(4) . . . . ?
O1 Co1 N1 C5 77.7(4) 7_556 . . . ?
Co1 Co1 N1 C5 117.6(4) 7_556 . . . ?
N3 Co1 N2 C6 115.7(4) . . . . ?
N1 Co1 N2 C6 27.4(4) . . . . ?
O1 Co1 N2 C6 -51.7(19) . . . . ?
N4 Co1 N2 C6 -155.5(4) . . . . ?
O1 Co1 N2 C6 -65.9(4) 7_556 . . . ?
Co1 Co1 N2 C6 -64.5(4) 7_556 . . . ?
N3 Co1 N2 C13 -124.7(4) . . . . ?
N1 Co1 N2 C13 147.1(4) . . . . ?
O1 Co1 N2 C13 67.9(18) . . . . ?
N4 Co1 N2 C13 -35.9(3) . . . . ?
O1 Co1 N2 C13 53.8(3) 7_556 . . . ?
Co1 Co1 N2 C13 55.1(4) 7_556 . . . ?
N3 Co1 N2 C7 -6.4(4) . . . . ?
N1 Co1 N2 C7 -94.7(4) . . . . ?
O1 Co1 N2 C7 -173.8(16) . . . . ?
N4 Co1 N2 C7 82.4(4) . . . . ?
O1 Co1 N2 C7 172.1(4) 7_556 . . . ?
Co1 Co1 N2 C7 173.4(3) 7_556 . . . ?
N1 Co1 N3 C8 90.6(4) . . . . ?
O1 Co1 N3 C8 -176.1(4) . . . . ?
N4 Co1 N3 C8 -77.9(4) . . . . ?
N2 Co1 N3 C8 5.3(4) . . . . ?
O1 Co1 N3 C8 -132(4) 7_556 . . . ?
Co1 Co1 N3 C8 -174.6(3) 7_556 . . . ?
N1 Co1 N3 C12 -88.2(5) . . . . ?
O1 Co1 N3 C12 5.1(5) . . . . ?
N4 Co1 N3 C12 103.3(5) . . . . ?
N2 Co1 N3 C12 -173.5(5) . . . . ?
O1 Co1 N3 C12 49(5) 7_556 . . . ?
Co1 Co1 N3 C12 6.6(6) 7_556 . . . ?
N3 Co1 N4 C18 -66.2(5) . . . . ?
N1 Co1 N4 C18 -139.6(9) . . . . ?
O1 Co1 N4 C18 32.1(5) . . . . ?
N2 Co1 N4 C18 -153.9(5) . . . . ?
O1 Co1 N4 C18 112.0(5) 7_556 . . . ?
Co1 Co1 N4 C18 72.5(5) 7_556 . . . ?
N3 Co1 N4 C14 109.3(4) . . . . ?
N1 Co1 N4 C14 35.9(11) . . . . ?
O1 Co1 N4 C14 -152.5(4) . . . . ?
N2 Co1 N4 C14 21.6(4) . . . . ?
O1 Co1 N4 C14 -72.5(4) 7_556 . . . ?
Co1 Co1 N4 C14 -112.0(4) 7_556 . . . ?
C5 N1 C1 C2 -2.6(8) . . . . ?
Co1 N1 C1 C2 -178.5(4) . . . . ?
N1 C1 C2 C3 -1.5(9) . . . . ?
C1 C2 C3 C4 4.3(10) . . . . ?
C2 C3 C4 C5 -3.0(10) . . . . ?
C1 N1 C5 C4 3.8(8) . . . . ?
Co1 N1 C5 C4 -179.7(4) . . . . ?
C1 N1 C5 C6 -176.7(5) . . . . ?
Co1 N1 C5 C6 -0.2(6) . . . . ?
C3 C4 C5 N1 -1.0(9) . . . . ?
C3 C4 C5 C6 179.5(6) . . . . ?
C13 N2 C6 C5 -148.5(5) . . . . ?
C7 N2 C6 C5 86.7(6) . . . . ?
Co1 N2 C6 C5 -33.4(5) . . . . ?
N1 C5 C6 N2 22.6(7) . . . . ?
C4 C5 C6 N2 -157.9(5) . . . . ?
C6 N2 C7 C8 -112.3(5) . . . . ?
C13 N2 C7 C8 121.8(5) . . . . ?
Co1 N2 C7 C8 6.6(6) . . . . ?
C12 N3 C8 C9 -3.5(9) . . . . ?
Co1 N3 C8 C9 177.7(5) . . . . ?
C12 N3 C8 C7 176.4(5) . . . . ?
Co1 N3 C8 C7 -2.5(7) . . . . ?
N2 C7 C8 N3 -2.9(7) . . . . ?
N2 C7 C8 C9 177.0(6) . . . . ?
N3 C8 C9 C10 1.4(9) . . . . ?
C7 C8 C9 C10 -178.5(6) . . . . ?
C8 C9 C10 C11 1.4(10) . . . . ?
C9 C10 C11 C12 -2.0(10) . . . . ?
C8 N3 C12 C11 2.8(9) . . . . ?
Co1 N3 C12 C11 -178.4(5) . . . . ?
C10 C11 C12 N3 -0.1(10) . . . . ?
C6 N2 C13 C14 159.8(5) . . . . ?
C7 N2 C13 C14 -74.2(5) . . . . ?
Co1 N2 C13 C14 43.6(5) . . . . ?
C18 N4 C14 C15 -3.2(8) . . . . ?
Co1 N4 C14 C15 -179.2(5) . . . . ?
C18 N4 C14 C13 175.4(5) . . . . ?
Co1 N4 C14 C13 -0.5(6) . . . . ?
N2 C13 C14 N4 -28.7(6) . . . . ?
N2 C13 C14 C15 149.9(6) . . . . ?
N4 C14 C15 C16 0.7(9) . . . . ?
C13 C14 C15 C16 -177.8(6) . . . . ?
C14 C15 C16 C17 2.3(9) . . . . ?
C15 C16 C17 C18 -2.7(9) . . . . ?
C14 N4 C18 C17 2.9(8) . . . . ?
Co1 N4 C18 C17 178.2(4) . . . . ?
C16 C17 C18 N4 0.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.087

# 
_vrf_PLAT990_bc1805a_0m-sr       
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...! Note 
RESPONSE: This occurs due to software version incompatibility. 
;
# end validation Reply Form
# 
_vrf_THETM01_bc1805a_0m-sr       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550. Calculated sin(theta_max)/wavelength = 0.5284.
RESPONSE: Arising from small size and poor quality of the crystal.
;
