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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2163937'
loop_
_audit_author_name
_audit_author_address
'Dr Prem Lama'
;CSIR, Institute of Petroleum, Dehradun, India
India
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Cl Co N6 O6'
_chemical_formula_sum            'C26 H26 Cl Co N6 O6'
_chemical_formula_weight         612.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9318(7)
_cell_length_b                   15.0107(14)
_cell_length_c                   22.6228(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.569(3)
_cell_angle_gamma                90
_cell_volume                     2688.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.7088
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5547
_reflns_number_total             6691
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+2.5925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed X: H1O(0.54786) H3O(0.51891)
 Fixed Y: H1O(0.55902) H3O(0.59016)
 Fixed Z: H1O(0.776179) H3O(0.54187)
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52991(3) 0.56937(2) 0.65787(2) 0.01180(7) Uani 1 1 d . . . . .
Cl1 Cl 0.64703(5) 0.70462(3) 0.66439(2) 0.01720(10) Uani 1 1 d . . . . .
O1 O 0.43905(17) 0.58637(10) 0.77792(6) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.34077(16) 0.62280(9) 0.55249(6) 0.0166(3) Uani 1 1 d . . . . .
O3 O 0.62598(17) 0.56220(9) 0.53935(6) 0.0173(3) Uani 1 1 d . . . . .
O4 O 0.71692(17) 0.51621(10) 0.76318(6) 0.0189(3) Uani 1 1 d . . . . .
O5 O -0.06714(18) 0.22895(10) 0.60375(6) 0.0227(3) Uani 1 1 d . . . . .
O6 O 0.41218(17) 0.09708(10) 0.54877(6) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.39023(19) 0.59919(11) 0.72017(7) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.34385(19) 0.61805(10) 0.61185(7) 0.0135(3) Uani 1 1 d . . . . .
N3 N 0.66743(19) 0.54016(11) 0.59550(7) 0.0136(3) Uani 1 1 d . . . . .
N4 N 0.71280(19) 0.51895(11) 0.70393(7) 0.0149(3) Uani 1 1 d . . . . .
N5 N 0.43097(18) 0.45011(10) 0.65073(7) 0.0126(3) Uani 1 1 d . . . . .
N6 N 0.16799(19) 0.15838(11) 0.57635(7) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.1238(3) 0.66671(15) 0.74817(9) 0.0247(4) Uani 1 1 d . . . . .
H1A H 0.028967 0.624891 0.748192 0.037 Uiso 1 1 calc R U . . .
H1B H 0.081792 0.726004 0.736648 0.037 Uiso 1 1 calc R U . . .
H1C H 0.180182 0.669515 0.787926 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2466(2) 0.63582(13) 0.70510(8) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.2170(2) 0.64538(12) 0.64048(8) 0.0149(4) Uani 1 1 d . . . . .
C4 C 0.0593(2) 0.68334(14) 0.61166(9) 0.0208(4) Uani 1 1 d . . . . .
H4A H 0.051778 0.746717 0.621563 0.031 Uiso 1 1 calc R U . . .
H4B H -0.038559 0.651802 0.625809 0.031 Uiso 1 1 calc R U . . .
H4C H 0.060875 0.676523 0.568613 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9159(2) 0.45676(15) 0.56670(9) 0.0213(4) Uani 1 1 d . . . . .
H5A H 0.862393 0.462171 0.526639 0.032 Uiso 1 1 calc R U . . .
H5B H 0.938847 0.393851 0.575566 0.032 Uiso 1 1 calc R U . . .
H5C H 1.022239 0.490190 0.569240 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8010(2) 0.49326(13) 0.61019(8) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.8275(2) 0.48048(13) 0.67446(8) 0.0156(4) Uani 1 1 d . . . . .
C8 C 0.9723(3) 0.42855(15) 0.70185(9) 0.0229(4) Uani 1 1 d . . . . .
H8A H 1.076802 0.462798 0.699249 0.034 Uiso 1 1 calc R U . . .
H8B H 0.982072 0.371921 0.680769 0.034 Uiso 1 1 calc R U . . .
H8C H 0.953346 0.416787 0.743521 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4238(2) 0.39591(13) 0.69808(8) 0.0160(4) Uani 1 1 d . . . . .
H9 H 0.460030 0.418144 0.736088 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3661(2) 0.30972(13) 0.69337(8) 0.0164(4) Uani 1 1 d . . . . .
H10 H 0.363020 0.273459 0.727708 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3122(2) 0.27575(13) 0.63824(8) 0.0143(4) Uani 1 1 d . . . . .
C12 C 0.3198(2) 0.33164(13) 0.58963(8) 0.0152(4) Uani 1 1 d . . . . .
H12 H 0.284495 0.310785 0.551191 0.018 Uiso 1 1 calc R U . . .
C13 C 0.3790(2) 0.41772(13) 0.59728(8) 0.0144(4) Uani 1 1 d . . . . .
H13 H 0.383071 0.455284 0.563604 0.017 Uiso 1 1 calc R U . . .
C14 C 0.2516(3) 0.18099(13) 0.63379(8) 0.0183(4) Uani 1 1 d . . . . .
H14A H 0.349455 0.140750 0.641475 0.022 Uiso 1 1 calc R U . . .
H14B H 0.171961 0.170245 0.665013 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0004(2) 0.18499(13) 0.56628(8) 0.0164(4) Uani 1 1 d . . . . .
C16 C -0.0862(2) 0.15783(13) 0.50947(8) 0.0163(4) Uani 1 1 d . . . . .
C17 C -0.2527(2) 0.18033(14) 0.49684(9) 0.0214(4) Uani 1 1 d . . . . .
H17 H -0.311754 0.213868 0.524562 0.026 Uiso 1 1 calc R U . . .
C18 C -0.3358(2) 0.15376(15) 0.44292(10) 0.0247(4) Uani 1 1 d . . . . .
H18 H -0.450122 0.170568 0.434151 0.030 Uiso 1 1 calc R U . . .
C19 C -0.2539(3) 0.10413(14) 0.40315(9) 0.0227(4) Uani 1 1 d . . . . .
H19 H -0.312597 0.085718 0.367336 0.027 Uiso 1 1 calc R U . . .
C20 C -0.0819(2) 0.07959(13) 0.41461(9) 0.0190(4) Uani 1 1 d . . . . .
C21 C 0.0089(3) 0.02900(14) 0.37425(9) 0.0213(4) Uani 1 1 d . . . . .
H21 H -0.046636 0.009283 0.338183 0.026 Uiso 1 1 calc R U . . .
C22 C 0.1756(3) 0.00815(14) 0.38654(9) 0.0227(4) Uani 1 1 d . . . . .
H22 H 0.234702 -0.025378 0.358829 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2599(2) 0.03604(13) 0.43989(9) 0.0187(4) Uani 1 1 d . . . . .
H23 H 0.375403 0.021249 0.448184 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1746(2) 0.08485(12) 0.48009(8) 0.0150(4) Uani 1 1 d . . . . .
C25 C 0.0029(2) 0.10774(12) 0.46854(8) 0.0153(4) Uani 1 1 d . . . . .
C26 C 0.2638(2) 0.11241(12) 0.53624(8) 0.0156(4) Uani 1 1 d . . . . .
H1O H 0.547860 0.559020 0.776179 0.077(12) Uiso 1 1 d . . . . .
H3O H 0.518910 0.590160 0.541870 0.103(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2337(5) . ?
Co1 N1 1.8995(15) . ?
Co1 N2 1.8986(15) . ?
Co1 N3 1.8881(15) . ?
Co1 N4 1.8907(16) . ?
Co1 N5 1.9573(16) . ?
O1 N1 1.353(2) . ?
O1 H1O 0.9587(14) . ?
O2 N2 1.3434(19) . ?
O3 N3 1.3338(19) . ?
O3 H3O 0.9522(13) . ?
O4 N4 1.339(2) . ?
O5 C15 1.221(2) . ?
O6 C26 1.215(2) . ?
N1 C2 1.291(2) . ?
N2 C3 1.297(2) . ?
N3 C6 1.298(2) . ?
N4 C7 1.296(2) . ?
N5 C9 1.349(2) . ?
N5 C13 1.344(2) . ?
N6 C14 1.462(2) . ?
N6 C15 1.399(2) . ?
N6 C26 1.401(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(3) . ?
C2 C3 1.473(3) . ?
C3 C4 1.487(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.487(2) . ?
C6 C7 1.469(3) . ?
C7 C8 1.491(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.374(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C11 C12 1.388(3) . ?
C11 C14 1.503(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.474(3) . ?
C16 C17 1.376(3) . ?
C16 C25 1.415(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.422(3) . ?
C20 C21 1.418(3) . ?
C20 C25 1.420(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 C25 1.414(3) . ?
C24 C26 1.474(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Cl1 89.78(5) . . ?
N1 Co1 N5 91.57(7) . . ?
N2 Co1 Cl1 89.56(5) . . ?
N2 Co1 N1 81.19(7) . . ?
N2 Co1 N5 90.73(7) . . ?
N3 Co1 Cl1 90.18(5) . . ?
N3 Co1 N1 179.53(7) . . ?
N3 Co1 N2 98.34(7) . . ?
N3 Co1 N4 81.94(7) . . ?
N3 Co1 N5 88.46(6) . . ?
N4 Co1 Cl1 91.48(5) . . ?
N4 Co1 N1 98.54(7) . . ?
N4 Co1 N2 178.93(7) . . ?
N4 Co1 N5 88.24(7) . . ?
N5 Co1 Cl1 178.64(5) . . ?
N1 O1 H1O 103.04(12) . . ?
N3 O3 H3O 102.72(12) . . ?
O1 N1 Co1 122.53(12) . . ?
C2 N1 Co1 116.75(13) . . ?
C2 N1 O1 120.67(15) . . ?
O2 N2 Co1 122.25(11) . . ?
C3 N2 Co1 116.66(13) . . ?
C3 N2 O2 121.08(15) . . ?
O3 N3 Co1 122.31(11) . . ?
C6 N3 Co1 115.78(13) . . ?
C6 N3 O3 121.83(15) . . ?
O4 N4 Co1 122.27(12) . . ?
C7 N4 Co1 115.71(13) . . ?
C7 N4 O4 121.78(16) . . ?
C9 N5 Co1 121.50(12) . . ?
C13 N5 Co1 120.28(12) . . ?
C13 N5 C9 118.06(16) . . ?
C15 N6 C14 117.02(16) . . ?
C15 N6 C26 125.88(16) . . ?
C26 N6 C14 117.10(15) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 124.07(18) . . ?
N1 C2 C3 112.77(16) . . ?
C3 C2 C1 123.15(17) . . ?
N2 C3 C2 112.59(16) . . ?
N2 C3 C4 124.03(17) . . ?
C2 C3 C4 123.38(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C6 C5 123.69(17) . . ?
N3 C6 C7 112.87(16) . . ?
C7 C6 C5 123.45(17) . . ?
N4 C7 C6 112.90(16) . . ?
N4 C7 C8 124.50(18) . . ?
C6 C7 C8 122.60(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9 118.8 . . ?
N5 C9 C10 122.44(17) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.82(17) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C14 119.12(16) . . ?
C12 C11 C10 117.59(17) . . ?
C12 C11 C14 123.28(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.83(17) . . ?
C13 C12 H12 120.1 . . ?
N5 C13 C12 122.26(17) . . ?
N5 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N6 C14 C11 113.88(15) . . ?
N6 C14 H14A 108.8 . . ?
N6 C14 H14B 108.8 . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O5 C15 N6 119.47(17) . . ?
O5 C15 C16 123.96(18) . . ?
N6 C15 C16 116.57(16) . . ?
C17 C16 C15 119.89(18) . . ?
C17 C16 C25 120.43(18) . . ?
C25 C16 C15 119.67(17) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.13(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.67(19) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.84(19) . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 122.78(18) . . ?
C21 C20 C25 118.72(18) . . ?
C25 C20 C19 118.49(19) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.91(18) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.48(19) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.88(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.96(18) . . ?
C23 C24 C26 119.29(17) . . ?
C25 C24 C26 119.75(17) . . ?
C16 C25 C20 119.42(17) . . ?
C24 C25 C16 121.53(17) . . ?
C24 C25 C20 119.05(17) . . ?
O6 C26 N6 119.91(17) . . ?
O6 C26 C24 123.62(17) . . ?
N6 C26 C24 116.47(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C1 -177.62(15) . . . . ?
Co1 N1 C2 C3 1.5(2) . . . . ?
Co1 N2 C3 C2 2.2(2) . . . . ?
Co1 N2 C3 C4 -178.54(14) . . . . ?
Co1 N3 C6 C5 174.17(15) . . . . ?
Co1 N3 C6 C7 -6.2(2) . . . . ?
Co1 N4 C7 C6 6.7(2) . . . . ?
Co1 N4 C7 C8 -173.36(15) . . . . ?
Co1 N5 C9 C10 -175.21(14) . . . . ?
Co1 N5 C13 C12 175.19(13) . . . . ?
Cl1 Co1 N1 O1 -88.28(13) . . . . ?
Cl1 Co1 N1 C2 89.26(14) . . . . ?
Cl1 Co1 N2 O2 90.24(13) . . . . ?
Cl1 Co1 N2 C3 -90.99(14) . . . . ?
Cl1 Co1 N3 O3 -84.06(13) . . . . ?
Cl1 Co1 N3 C6 99.28(14) . . . . ?
Cl1 Co1 N4 O4 87.55(13) . . . . ?
Cl1 Co1 N4 C7 -98.00(14) . . . . ?
O1 N1 C2 C1 0.0(3) . . . . ?
O1 N1 C2 C3 179.10(15) . . . . ?
O2 N2 C3 C2 -179.04(15) . . . . ?
O2 N2 C3 C4 0.2(3) . . . . ?
O3 N3 C6 C5 -2.5(3) . . . . ?
O3 N3 C6 C7 177.10(15) . . . . ?
O4 N4 C7 C6 -178.77(16) . . . . ?
O4 N4 C7 C8 1.1(3) . . . . ?
O5 C15 C16 C17 -1.6(3) . . . . ?
O5 C15 C16 C25 179.21(18) . . . . ?
N1 Co1 N2 O2 -179.91(14) . . . . ?
N1 Co1 N2 C3 -1.14(14) . . . . ?
N1 Co1 N4 O4 -2.45(15) . . . . ?
N1 Co1 N4 C7 172.00(14) . . . . ?
N1 C2 C3 N2 -2.4(2) . . . . ?
N1 C2 C3 C4 178.34(18) . . . . ?
N2 Co1 N1 O1 -177.87(15) . . . . ?
N2 Co1 N1 C2 -0.32(14) . . . . ?
N2 Co1 N3 O3 5.52(15) . . . . ?
N2 Co1 N3 C6 -171.14(14) . . . . ?
N3 Co1 N2 O2 0.12(14) . . . . ?
N3 Co1 N2 C3 178.89(14) . . . . ?
N3 Co1 N4 O4 177.53(15) . . . . ?
N3 Co1 N4 C7 -8.02(14) . . . . ?
N3 C6 C7 N4 -0.4(2) . . . . ?
N3 C6 C7 C8 179.76(18) . . . . ?
N4 Co1 N1 O1 3.18(15) . . . . ?
N4 Co1 N1 C2 -179.28(14) . . . . ?
N4 Co1 N3 O3 -175.52(15) . . . . ?
N4 Co1 N3 C6 7.81(14) . . . . ?
N5 Co1 N1 O1 91.64(14) . . . . ?
N5 Co1 N1 C2 -90.82(15) . . . . ?
N5 Co1 N2 O2 -88.43(13) . . . . ?
N5 Co1 N2 C3 90.34(14) . . . . ?
N5 Co1 N3 O3 96.03(14) . . . . ?
N5 Co1 N3 C6 -80.63(14) . . . . ?
N5 Co1 N4 O4 -93.78(14) . . . . ?
N5 Co1 N4 C7 80.67(15) . . . . ?
N5 C9 C10 C11 -0.1(3) . . . . ?
N6 C15 C16 C17 178.96(17) . . . . ?
N6 C15 C16 C25 -0.3(3) . . . . ?
C1 C2 C3 N2 176.76(18) . . . . ?
C1 C2 C3 C4 -2.5(3) . . . . ?
C5 C6 C7 N4 179.26(18) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C9 N5 C13 C12 -0.2(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 C14 179.19(17) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C10 C11 C14 N6 168.61(16) . . . . ?
C11 C12 C13 N5 0.2(3) . . . . ?
C12 C11 C14 N6 -12.4(3) . . . . ?
C13 N5 C9 C10 0.1(3) . . . . ?
C14 N6 C15 O5 3.6(3) . . . . ?
C14 N6 C15 C16 -176.93(16) . . . . ?
C14 N6 C26 O6 -3.7(3) . . . . ?
C14 N6 C26 C24 176.08(16) . . . . ?
C14 C11 C12 C13 -179.23(17) . . . . ?
C15 N6 C14 C11 -79.7(2) . . . . ?
C15 N6 C26 O6 175.97(18) . . . . ?
C15 N6 C26 C24 -4.2(3) . . . . ?
C15 C16 C17 C18 -179.33(18) . . . . ?
C15 C16 C25 C20 178.22(17) . . . . ?
C15 C16 C25 C24 -1.7(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C16 C25 C20 -1.0(3) . . . . ?
C17 C16 C25 C24 179.09(18) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 C21 -179.2(2) . . . . ?
C18 C19 C20 C25 0.2(3) . . . . ?
C19 C20 C21 C22 178.79(19) . . . . ?
C19 C20 C25 C16 1.0(3) . . . . ?
C19 C20 C25 C24 -179.12(17) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C20 C25 C16 -179.62(17) . . . . ?
C21 C20 C25 C24 0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C22 C23 C24 C26 179.03(18) . . . . ?
C23 C24 C25 C16 179.98(18) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C23 C24 C26 O6 2.6(3) . . . . ?
C23 C24 C26 N6 -177.20(17) . . . . ?
C25 C16 C17 C18 -0.1(3) . . . . ?
C25 C20 C21 C22 -0.6(3) . . . . ?
C25 C24 C26 O6 -178.23(18) . . . . ?
C25 C24 C26 N6 2.0(3) . . . . ?
C26 N6 C14 C11 100.0(2) . . . . ?
C26 N6 C15 O5 -176.11(18) . . . . ?
C26 N6 C15 C16 3.4(3) . . . . ?
C26 C24 C25 C16 0.8(3) . . . . ?
C26 C24 C25 C20 -179.10(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2163938'
loop_
_audit_author_name
_audit_author_address
'Dr Prem Lama'
;CSIR, Institute of Petroleum, Dehradun, India
India
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 Br Cl Co N6 O6'
_chemical_formula_sum            'C26 H25 Br Cl Co N6 O6'
_chemical_formula_weight         691.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1696(4)
_cell_length_b                   14.6019(6)
_cell_length_c                   21.0020(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.5130(10)
_cell_angle_gamma                90
_cell_volume                     2755.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5425
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44173
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.662
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6027
_reflns_number_total             6822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+5.8848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Br1B)=Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=
 Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=
 Sof(C24B)=Sof(C25B)=1-FVAR(1)
 Sof(Br1A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(C25A)=FVAR(1)
 Fixed Uiso: C24B(0.021)
 Fixed X: H1O(0.521351) H3O(0.08591)
 Fixed Y: H1O(0.33804) H3O(0.41825)
 Fixed Z: H1O(0.58814) H3O(0.71433)
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C17A(H17A), C18A(H18A), C21A(H21A),
 C22A(H22A), C23A(H23A), C17B(H17B), C18B(H18B), C19B(H19B), C22B(H22B),
 C23B(H23B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30532(4) 0.38076(3) 0.65081(2) 0.01942(11) Uani 1 1 d . . . . .
Cl1 Cl 0.26021(10) 0.23285(5) 0.66585(4) 0.03101(18) Uani 1 1 d . . . . .
O1 O 0.5955(3) 0.33534(17) 0.62849(11) 0.0314(5) Uani 1 1 d . . . . .
O2 O 0.2195(2) 0.41425(16) 0.77099(10) 0.0253(4) Uani 1 1 d . . . . .
O3 O 0.0145(2) 0.41952(17) 0.67346(11) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.3897(3) 0.33761(17) 0.53127(11) 0.0324(5) Uani 1 1 d . . . . .
O5 O 0.1586(3) 0.80380(17) 0.53155(12) 0.0339(5) Uani 1 1 d . . . . .
O6 O 0.6518(3) 0.86569(19) 0.57284(13) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.5126(3) 0.35798(18) 0.67291(12) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.3328(3) 0.39603(17) 0.74216(12) 0.0209(5) Uani 1 1 d . . . . .
N3 N 0.0976(3) 0.39967(18) 0.62861(12) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.2777(3) 0.35993(19) 0.55971(12) 0.0261(5) Uani 1 1 d . . . . .
N5 N 0.3407(3) 0.51211(17) 0.64016(11) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.4059(3) 0.82898(18) 0.55021(12) 0.0233(5) Uani 1 1 d . . . . .
C1 C 0.7342(4) 0.3431(2) 0.76008(17) 0.0322(7) Uani 1 1 d . . . . .
H1A H 0.744037 0.282653 0.780729 0.048 Uiso 1 1 calc R U . . .
H1B H 0.774697 0.389858 0.792274 0.048 Uiso 1 1 calc R U . . .
H1C H 0.789171 0.344075 0.724581 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5740(3) 0.3626(2) 0.73372(15) 0.0245(6) Uani 1 1 d . . . . .
C3 C 0.4668(3) 0.3852(2) 0.77519(14) 0.0233(6) Uani 1 1 d . . . . .
C4 C 0.5061(4) 0.3923(3) 0.84700(16) 0.0345(7) Uani 1 1 d . . . . .
H4A H 0.485645 0.454605 0.860283 0.052 Uiso 1 1 calc R U . . .
H4B H 0.612028 0.378586 0.861846 0.052 Uiso 1 1 calc R U . . .
H4C H 0.446536 0.348551 0.866330 0.052 Uiso 1 1 calc R U . . .
C5 C -0.1288(4) 0.4006(3) 0.54365(19) 0.0360(8) Uani 1 1 d . . . . .
H5A H -0.181082 0.391624 0.579553 0.054 Uiso 1 1 calc R U . . .
H5B H -0.162768 0.354850 0.509796 0.054 Uiso 1 1 calc R U . . .
H5C H -0.149769 0.462127 0.525501 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0351(4) 0.3902(2) 0.56822(15) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.1413(4) 0.3659(2) 0.52733(15) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.1005(5) 0.3462(3) 0.45617(16) 0.0415(9) Uani 1 1 d . . . . .
H8A H 0.191310 0.338150 0.438832 0.062 Uiso 1 1 calc R U . . .
H8B H 0.042663 0.397404 0.433934 0.062 Uiso 1 1 calc R U . . .
H8C H 0.040880 0.290046 0.449088 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2854(3) 0.5752(2) 0.67609(14) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.229780 0.554771 0.707012 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3066(3) 0.6684(2) 0.66957(13) 0.0225(6) Uani 1 1 d . . . . .
H10 H 0.266176 0.710556 0.695833 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3871(3) 0.7001(2) 0.62456(13) 0.0215(6) Uani 1 1 d . . . . .
C12 C 0.4453(3) 0.6346(2) 0.58814(14) 0.0233(6) Uani 1 1 d . . . . .
H12 H 0.502007 0.653239 0.557161 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4206(3) 0.5429(2) 0.59714(13) 0.0224(6) Uani 1 1 d . . . . .
H13 H 0.461608 0.499440 0.571970 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4128(4) 0.8005(2) 0.61802(14) 0.0260(6) Uani 1 1 d . . . . .
H14A H 0.336921 0.834771 0.635904 0.031 Uiso 1 1 calc R U . . .
H14B H 0.511714 0.816550 0.644110 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2668(4) 0.8268(2) 0.50988(14) 0.0256(6) Uani 1 1 d . . . . .
C26 C 0.5372(4) 0.8633(2) 0.53369(15) 0.0279(7) Uani 1 1 d . . . . .
Br1A Br 0.23651(5) 0.92036(3) 0.22191(2) 0.03583(14) Uani 0.8309(15) 1 d . . P
A 1
C16A C 0.2639(7) 0.8509(3) 0.4411(2) 0.0203(8) Uani 0.8309(15) 1 d . . P A 1
C17A C 0.1333(5) 0.8384(3) 0.39592(19) 0.0262(8) Uani 0.8309(15) 1 d . . P A 1
H17A H 0.047544 0.815101 0.409380 0.031 Uiso 0.8309(15) 1 calc R U P A 1
C18A C 0.1269(5) 0.8598(3) 0.3304(2) 0.0297(9) Uani 0.8309(15) 1 d . . P A 1
H18A H 0.037935 0.849618 0.299287 0.036 Uiso 0.8309(15) 1 calc R U P A 1
C19A C 0.2496(6) 0.8956(3) 0.3114(2) 0.0257(8) Uani 0.8309(15) 1 d . . P A 1
C20A C 0.3861(5) 0.9127(2) 0.35586(16) 0.0203(7) Uani 0.8309(15) 1 d . . P A 1
C21A C 0.5113(6) 0.9522(3) 0.3389(2) 0.0252(9) Uani 0.8309(15) 1 d . . P A 1
H21A H 0.507572 0.971381 0.295360 0.030 Uiso 0.8309(15) 1 calc R U P A 1
C22A C 0.6413(4) 0.9639(2) 0.38495(19) 0.0251(7) Uani 0.8309(15) 1 d . . P A 1
H22A H 0.724699 0.992762 0.373007 0.030 Uiso 0.8309(15) 1 calc R U P A 1
C23A C 0.6507(5) 0.9332(2) 0.4493(2) 0.0231(7) Uani 0.8309(15) 1 d . . P A 1
H23A H 0.741501 0.938859 0.480069 0.028 Uiso 0.8309(15) 1 calc R U P A 1
C24A C 0.5280(5) 0.8953(2) 0.46728(18) 0.0192(8) Uani 0.8309(15) 1 d . . P A 1
C25A C 0.3921(6) 0.8856(2) 0.42166(17) 0.0177(7) Uani 0.8309(15) 1 d . . P A 1
Br1B Br 0.3979(3) 0.9287(2) 0.22733(15) 0.0562(9) Uiso 0.1691(15) 1 d . . P A 2
C16B C 0.212(3) 0.850(2) 0.4391(17) 0.035(9) Uiso 0.1691(15) 1 d . . P A 2
C17B C 0.070(3) 0.8441(18) 0.4059(13) 0.041(6) Uiso 0.1691(15) 1 d . . P A 2
H17B H -0.008362 0.828635 0.427358 0.049 Uiso 0.1691(15) 1 calc R U P A 2
C18B C 0.042(4) 0.861(2) 0.3382(16) 0.058(7) Uiso 0.1691(15) 1 d . . P A 2
H18B H -0.055463 0.856894 0.312230 0.070 Uiso 0.1691(15) 1 calc R U P A 2
C19B C 0.165(4) 0.885(2) 0.3115(17) 0.050(8) Uiso 0.1691(15) 1 d . . P A 2
H19B H 0.145668 0.894491 0.265747 0.060 Uiso 0.1691(15) 1 calc R U P A 2
C20B C 0.302(4) 0.8969(17) 0.3414(15) 0.035(5) Uiso 0.1691(15) 1 d . . P A 2
C21B C 0.420(3) 0.9202(18) 0.3204(14) 0.043(5) Uiso 0.1691(15) 1 d . . P A 2
C22B C 0.560(3) 0.9443(16) 0.3551(12) 0.019(5) Uiso 0.1691(15) 1 d . . P A 2
H22B H 0.632236 0.973025 0.334930 0.023 Uiso 0.1691(15) 1 calc R U P A 2
C23B C 0.590(3) 0.9224(18) 0.4255(14) 0.041(6) Uiso 0.1691(15) 1 d . . P A 2
H23B H 0.686605 0.930834 0.451485 0.049 Uiso 0.1691(15) 1 calc R U P A 2
C24B C 0.478(3) 0.8902(16) 0.4517(12) 0.021 Uiso 0.1691(15) 1 d . U P A 2
C25B C 0.327(4) 0.876(2) 0.4189(16) 0.044(8) Uiso 0.1691(15) 1 d . . P A 2
H1O H 0.521351 0.338040 0.588140 0.034(10) Uiso 1 1 d . . . . .
H3O H 0.085910 0.418250 0.714330 0.070(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2333(9) . ?
Co1 N1 1.894(3) . ?
Co1 N2 1.898(2) . ?
Co1 N3 1.889(3) . ?
Co1 N4 1.904(3) . ?
Co1 N5 1.965(3) . ?
O1 N1 1.357(3) . ?
O1 H1O 0.976(2) . ?
O2 N2 1.330(3) . ?
O3 N3 1.356(3) . ?
O3 H3O 0.970(2) . ?
O4 N4 1.328(3) . ?
O5 C15 1.219(4) . ?
O6 C26 1.199(4) . ?
N1 C2 1.291(4) . ?
N2 C3 1.295(4) . ?
N3 C6 1.291(4) . ?
N4 C7 1.302(4) . ?
N5 C9 1.352(4) . ?
N5 C13 1.349(4) . ?
N6 C14 1.473(4) . ?
N6 C15 1.383(4) . ?
N6 C26 1.410(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.490(4) . ?
C2 C3 1.475(4) . ?
C3 C4 1.483(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.496(5) . ?
C6 C7 1.465(5) . ?
C7 C8 1.494(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 C12 1.396(4) . ?
C11 C14 1.495(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16A 1.481(5) . ?
C15 C16B 1.51(3) . ?
C26 C24A 1.457(5) . ?
C26 C24B 1.74(3) . ?
Br1A C19A 1.895(4) . ?
C16A C17A 1.384(6) . ?
C16A C25A 1.414(6) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.401(6) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.369(7) . ?
C19A C20A 1.426(5) . ?
C20A C21A 1.393(6) . ?
C20A C25A 1.428(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.388(6) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.410(5) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.373(5) . ?
C24A C25A 1.419(6) . ?
Br1B C21B 1.93(3) . ?
C16B C17B 1.35(4) . ?
C16B C25B 1.27(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.42(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.40(5) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.30(4) . ?
C20B C21B 1.29(4) . ?
C20B C25B 1.63(4) . ?
C21B C22B 1.39(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.48(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.35(3) . ?
C24B C25B 1.43(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Cl1 90.03(9) . . ?
N1 Co1 N2 81.30(11) . . ?
N1 Co1 N4 98.27(11) . . ?
N1 Co1 N5 91.08(11) . . ?
N2 Co1 Cl1 87.80(8) . . ?
N2 Co1 N4 177.55(11) . . ?
N2 Co1 N5 90.51(10) . . ?
N3 Co1 Cl1 88.29(8) . . ?
N3 Co1 N1 178.28(12) . . ?
N3 Co1 N2 98.98(11) . . ?
N3 Co1 N4 81.38(12) . . ?
N3 Co1 N5 90.62(10) . . ?
N4 Co1 Cl1 89.79(9) . . ?
N4 Co1 N5 91.91(11) . . ?
N5 Co1 Cl1 177.82(7) . . ?
N1 O1 H1O 101.4(2) . . ?
N3 O3 H3O 103.7(2) . . ?
O1 N1 Co1 123.2(2) . . ?
C2 N1 Co1 116.9(2) . . ?
C2 N1 O1 119.9(3) . . ?
O2 N2 Co1 121.73(19) . . ?
C3 N2 Co1 116.6(2) . . ?
C3 N2 O2 121.7(2) . . ?
O3 N3 Co1 122.59(19) . . ?
C6 N3 Co1 117.1(2) . . ?
C6 N3 O3 120.3(3) . . ?
O4 N4 Co1 122.1(2) . . ?
C7 N4 Co1 115.8(2) . . ?
C7 N4 O4 122.0(3) . . ?
C9 N5 Co1 120.80(19) . . ?
C13 N5 Co1 121.7(2) . . ?
C13 N5 C9 117.5(3) . . ?
C15 N6 C14 116.3(2) . . ?
C15 N6 C26 125.8(3) . . ?
C26 N6 C14 117.7(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 124.1(3) . . ?
N1 C2 C3 112.7(3) . . ?
C3 C2 C1 123.2(3) . . ?
N2 C3 C2 112.6(3) . . ?
N2 C3 C4 123.2(3) . . ?
C2 C3 C4 124.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C6 C5 123.1(3) . . ?
N3 C6 C7 112.7(3) . . ?
C7 C6 C5 124.2(3) . . ?
N4 C7 C6 113.1(3) . . ?
N4 C7 C8 122.1(3) . . ?
C6 C7 C8 124.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9 118.7 . . ?
N5 C9 C10 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C14 120.3(3) . . ?
C12 C11 C14 122.5(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 122.8(3) . . ?
N5 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N6 C14 C11 112.9(2) . . ?
N6 C14 H14A 109.0 . . ?
N6 C14 H14B 109.0 . . ?
C11 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
O5 C15 N6 119.8(3) . . ?
O5 C15 C16A 124.9(4) . . ?
O5 C15 C16B 106.9(12) . . ?
N6 C15 C16A 115.3(3) . . ?
N6 C15 C16B 133.3(12) . . ?
O6 C26 N6 121.1(3) . . ?
O6 C26 C24A 121.5(3) . . ?
O6 C26 C24B 136.8(9) . . ?
N6 C26 C24A 117.4(3) . . ?
N6 C26 C24B 102.1(8) . . ?
C17A C16A C15 118.8(5) . . ?
C17A C16A C25A 120.3(4) . . ?
C25A C16A C15 120.9(4) . . ?
C16A C17A H17A 119.8 . . ?
C16A C17A C18A 120.3(4) . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A H18A 120.2 . . ?
C19A C18A C17A 119.7(4) . . ?
C19A C18A H18A 120.2 . . ?
C18A C19A Br1A 117.9(4) . . ?
C18A C19A C20A 122.8(4) . . ?
C20A C19A Br1A 119.3(3) . . ?
C19A C20A C25A 116.4(4) . . ?
C21A C20A C19A 124.4(4) . . ?
C21A C20A C25A 119.2(4) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A C20A 120.6(4) . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C21A C22A C23A 120.6(4) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A C22A 119.7(4) . . ?
C24A C23A H23A 120.2 . . ?
C23A C24A C26 119.9(4) . . ?
C23A C24A C25A 120.8(4) . . ?
C25A C24A C26 119.3(3) . . ?
C16A C25A C20A 120.4(4) . . ?
C16A C25A C24A 120.6(3) . . ?
C24A C25A C20A 119.0(4) . . ?
C17B C16B C15 126(3) . . ?
C25B C16B C15 105(3) . . ?
C25B C16B C17B 129(3) . . ?
C16B C17B H17B 120.9 . . ?
C16B C17B C18B 118(3) . . ?
C18B C17B H17B 120.9 . . ?
C17B C18B H18B 121.8 . . ?
C19B C18B C17B 116(3) . . ?
C19B C18B H18B 121.8 . . ?
C18B C19B H19B 115.9 . . ?
C20B C19B C18B 128(3) . . ?
C20B C19B H19B 115.9 . . ?
C19B C20B C25B 113(3) . . ?
C21B C20B C19B 132(3) . . ?
C21B C20B C25B 116(3) . . ?
C20B C21B Br1B 116(2) . . ?
C20B C21B C22B 130(3) . . ?
C22B C21B Br1B 114(2) . . ?
C21B C22B H22B 122.1 . . ?
C21B C22B C23B 116(2) . . ?
C23B C22B H22B 122.1 . . ?
C22B C23B H23B 120.7 . . ?
C24B C23B C22B 119(3) . . ?
C24B C23B H23B 120.7 . . ?
C23B C24B C26 112(2) . . ?
C23B C24B C25B 127(3) . . ?
C25B C24B C26 122(2) . . ?
C16B C25B C20B 116(3) . . ?
C16B C25B C24B 132(3) . . ?
C24B C25B C20B 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C1 177.5(2) . . . . ?
Co1 N1 C2 C3 0.2(4) . . . . ?
Co1 N2 C3 C2 0.0(3) . . . . ?
Co1 N2 C3 C4 -178.3(3) . . . . ?
Co1 N3 C6 C5 178.4(2) . . . . ?
Co1 N3 C6 C7 0.0(4) . . . . ?
Co1 N4 C7 C6 1.5(4) . . . . ?
Co1 N4 C7 C8 -176.5(3) . . . . ?
Co1 N5 C9 C10 -179.3(2) . . . . ?
Co1 N5 C13 C12 179.1(2) . . . . ?
Cl1 Co1 N1 O1 90.4(2) . . . . ?
Cl1 Co1 N1 C2 -87.9(2) . . . . ?
Cl1 Co1 N2 O2 -87.7(2) . . . . ?
Cl1 Co1 N2 C3 90.4(2) . . . . ?
Cl1 Co1 N3 O3 88.6(2) . . . . ?
Cl1 Co1 N3 C6 -89.4(2) . . . . ?
O1 N1 C2 C1 -0.9(5) . . . . ?
O1 N1 C2 C3 -178.2(3) . . . . ?
O2 N2 C3 C2 178.1(3) . . . . ?
O2 N2 C3 C4 -0.2(5) . . . . ?
O3 N3 C6 C5 0.4(5) . . . . ?
O3 N3 C6 C7 -178.1(3) . . . . ?
O4 N4 C7 C6 179.3(3) . . . . ?
O4 N4 C7 C8 1.2(5) . . . . ?
O5 C15 C16A C17A -6.6(6) . . . . ?
O5 C15 C16A C25A 173.6(3) . . . . ?
O5 C15 C16B C17B -2(3) . . . . ?
O5 C15 C16B C25B 178(2) . . . . ?
O6 C26 C24A C23A -3.2(5) . . . . ?
O6 C26 C24A C25A 176.0(3) . . . . ?
O6 C26 C24B C23B 0(3) . . . . ?
O6 C26 C24B C25B 178.6(16) . . . . ?
N1 Co1 N2 O2 -178.1(2) . . . . ?
N1 Co1 N2 C3 0.0(2) . . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
N1 C2 C3 C4 178.2(3) . . . . ?
N2 Co1 N1 O1 178.2(2) . . . . ?
N2 Co1 N1 C2 -0.1(2) . . . . ?
N2 Co1 N3 O3 1.1(2) . . . . ?
N2 Co1 N3 C6 -176.9(2) . . . . ?
N3 Co1 N2 O2 0.2(2) . . . . ?
N3 Co1 N2 C3 178.3(2) . . . . ?
N3 C6 C7 N4 -1.0(4) . . . . ?
N3 C6 C7 C8 177.0(3) . . . . ?
N4 Co1 N1 O1 0.6(3) . . . . ?
N4 Co1 N1 C2 -177.7(2) . . . . ?
N4 Co1 N3 O3 178.6(2) . . . . ?
N4 Co1 N3 C6 0.7(2) . . . . ?
N5 Co1 N1 O1 -91.4(2) . . . . ?
N5 Co1 N1 C2 90.2(2) . . . . ?
N5 Co1 N2 O2 90.9(2) . . . . ?
N5 Co1 N2 C3 -91.0(2) . . . . ?
N5 Co1 N3 O3 -89.5(2) . . . . ?
N5 Co1 N3 C6 92.5(2) . . . . ?
N5 C9 C10 C11 0.2(4) . . . . ?
N6 C15 C16A C17A 171.3(3) . . . . ?
N6 C15 C16A C25A -8.4(5) . . . . ?
N6 C15 C16B C17B 180(2) . . . . ?
N6 C15 C16B C25B -1(3) . . . . ?
N6 C26 C24A C23A 177.0(3) . . . . ?
N6 C26 C24A C25A -3.8(5) . . . . ?
N6 C26 C24B C23B -178.2(17) . . . . ?
N6 C26 C24B C25B 1(2) . . . . ?
C1 C2 C3 N2 -177.5(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C5 C6 C7 N4 -179.4(3) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C9 N5 C13 C12 -0.9(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C9 C10 C11 C14 -178.9(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C10 C11 C14 N6 -142.3(3) . . . . ?
C11 C12 C13 N5 0.2(4) . . . . ?
C12 C11 C14 N6 39.8(4) . . . . ?
C13 N5 C9 C10 0.7(4) . . . . ?
C14 N6 C15 O5 1.3(4) . . . . ?
C14 N6 C15 C16A -176.8(3) . . . . ?
C14 N6 C15 C16B 179.8(17) . . . . ?
C14 N6 C26 O6 2.9(4) . . . . ?
C14 N6 C26 C24A -177.3(3) . . . . ?
C14 N6 C26 C24B -178.7(8) . . . . ?
C14 C11 C12 C13 178.7(3) . . . . ?
C15 N6 C14 C11 70.1(3) . . . . ?
C15 N6 C26 O6 176.9(3) . . . . ?
C15 N6 C26 C24A -3.3(5) . . . . ?
C15 N6 C26 C24B -4.7(9) . . . . ?
C15 C16A C17A C18A -179.6(4) . . . . ?
C15 C16A C25A C20A -177.0(3) . . . . ?
C15 C16A C25A C24A 2.2(5) . . . . ?
C15 C16B C17B C18B -175(3) . . . . ?
C15 C16B C25B C20B 174.6(19) . . . . ?
C15 C16B C25B C24B -5(5) . . . . ?
C26 N6 C14 C11 -115.3(3) . . . . ?
C26 N6 C15 O5 -172.8(3) . . . . ?
C26 N6 C15 C16A 9.1(4) . . . . ?
C26 N6 C15 C16B 5.7(17) . . . . ?
C26 C24A C25A C16A 4.1(5) . . . . ?
C26 C24A C25A C20A -176.8(3) . . . . ?
C26 C24B C25B C16B 5(5) . . . . ?
C26 C24B C25B C20B -174.4(17) . . . . ?
Br1A C19A C20A C21A 4.2(5) . . . . ?
Br1A C19A C20A C25A -175.1(3) . . . . ?
C16A C17A C18A C19A -1.7(6) . . . . ?
C17A C16A C25A C20A 3.3(6) . . . . ?
C17A C16A C25A C24A -177.5(4) . . . . ?
C17A C18A C19A Br1A 178.3(3) . . . . ?
C17A C18A C19A C20A -0.1(6) . . . . ?
C18A C19A C20A C21A -177.4(4) . . . . ?
C18A C19A C20A C25A 3.4(5) . . . . ?
C19A C20A C21A C22A -178.1(4) . . . . ?
C19A C20A C25A C16A -4.9(5) . . . . ?
C19A C20A C25A C24A 175.9(3) . . . . ?
C20A C21A C22A C23A 2.1(6) . . . . ?
C21A C20A C25A C16A 175.8(4) . . . . ?
C21A C20A C25A C24A -3.3(5) . . . . ?
C21A C22A C23A C24A -2.9(6) . . . . ?
C22A C23A C24A C26 179.9(3) . . . . ?
C22A C23A C24A C25A 0.6(6) . . . . ?
C23A C24A C25A C16A -176.7(4) . . . . ?
C23A C24A C25A C20A 2.5(5) . . . . ?
C25A C16A C17A C18A 0.1(6) . . . . ?
C25A C20A C21A C22A 1.1(6) . . . . ?
Br1B C21B C22B C23B -169.1(17) . . . . ?
C16B C17B C18B C19B -1(4) . . . . ?
C17B C16B C25B C20B -6(5) . . . . ?
C17B C16B C25B C24B 175(3) . . . . ?
C17B C18B C19B C20B -2(5) . . . . ?
C18B C19B C20B C21B -179(3) . . . . ?
C18B C19B C20B C25B 2(5) . . . . ?
C19B C20B C21B Br1B -7(4) . . . . ?
C19B C20B C21B C22B 170(3) . . . . ?
C19B C20B C25B C16B 1(4) . . . . ?
C19B C20B C25B C24B -179(3) . . . . ?
C20B C21B C22B C23B 14(4) . . . . ?
C21B C20B C25B C16B -178(3) . . . . ?
C21B C20B C25B C24B 2(3) . . . . ?
C21B C22B C23B C24B -7(3) . . . . ?
C22B C23B C24B C26 177.0(18) . . . . ?
C22B C23B C24B C25B -2(4) . . . . ?
C23B C24B C25B C16B -177(3) . . . . ?
C23B C24B C25B C20B 4(4) . . . . ?
C25B C16B C17B C18B 6(5) . . . . ?
C25B C20B C21B Br1B 171.9(17) . . . . ?
C25B C20B C21B C22B -12(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
