# 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_aj1904
_database_code_depnum_ccdc_archive 'CCDC 2268039'
loop_
_audit_author_name
_audit_author_address
'junaid ali'
;TIFR HYDERABAD
India
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H43 Co N5 Se2'
_chemical_formula_sum            'C35 H43 Co N5 Se2'
_chemical_formula_weight         750.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Se Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.1187(17)
_cell_length_b                   9.1323(4)
_cell_length_c                   20.1316(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.171(4)
_cell_angle_gamma                90
_cell_volume                     7539.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12524
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.0800
_cell_measurement_theta_min      2.9740
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deepblue
_exptl_crystal_colour_primary    deepblue
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35083
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.966
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  31.08   0.38  142.15    --    7.10 -16.00 164.00   66
  2  ω    -75.00 -48.78   0.38  142.15    --    7.10 -16.00 164.00   69
  3  ω     65.00  90.08   0.38  142.15    --    7.10  77.00-180.00   66
  4  ω     58.00  86.50   0.38  142.15    --    7.10  77.00 120.00   75
  5  ω    -23.00  14.24   0.38  142.15    --   -7.50 -57.00   0.00   98
  6  ω    -36.00  79.14   0.38  142.15    --   -7.50  38.00  90.00  303
  7  ω    -34.00  51.12   0.38  142.15    --   -7.50  57.00   0.00  224
  8  ω    -31.00  -6.68   0.38  142.15    --   -7.50  16.00 -25.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014582000
_diffrn_orient_matrix_UB_12      0.0064514000
_diffrn_orient_matrix_UB_13      0.0356886000
_diffrn_orient_matrix_UB_21      0.0168281000
_diffrn_orient_matrix_UB_22      0.0157605000
_diffrn_orient_matrix_UB_23      0.0045776000
_diffrn_orient_matrix_UB_31      -0.0036394000
_diffrn_orient_matrix_UB_32      0.0757519000
_diffrn_orient_matrix_UB_33      -0.0039791000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5305
_reflns_number_total             8666
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+6.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.08) H4(0.075) H2(0.075) H21A(0.114) H21B(0.114) H21C(0.114)
 H31(0.101) H25(0.1) H19A(0.127) H19B(0.127) H19C(0.127) H28(0.109) H14(0.105)
 H9(0.127) H10(0.109) H16(0.105) H15(0.116) H8(0.121) H22(0.131) H27A(0.182)
 H27B(0.182) H27C(0.182) H30A(0.186) H30B(0.186) H30C(0.186) H32A(0.196)
 H32B(0.196) H32C(0.196) H33A(0.179) H33B(0.179) H33C(0.179) H23A(0.196)
 H23B(0.196) H23C(0.196) H26A(0.174) H26B(0.174) H26C(0.174) H24A(0.226)
 H24B(0.226) H24C(0.226) H29A(0.229) H29B(0.229) H29C(0.229)
 Fixed X: H3(0.413284) H4(0.440145) H2(0.367989) H21A(0.444811) H21B(0.470639)
 H21C(0.454916) H31(0.45381) H25(0.353313) H19A(0.300869) H19B(0.331217)
 H19C(0.311813) H28(0.376891) H14(0.400959) H9(0.237492) H10(0.280656)
 H16(0.465802) H15(0.438965) H8(0.238661) H22(0.306188) H27A(0.313355)
 H27B(0.346575) H27C(0.316182) H30A(0.338178) H30B(0.329141) H30C(0.344684)
 H32A(0.458212) H32B(0.465965) H32C(0.430502) H33A(0.501849) H33B(0.508422)
 H33C(0.506704) H23A(0.270641) H23B(0.264135) H23C(0.240568) H26A(0.359257)
 H26B(0.374285) H26C(0.340224) H24A(0.25112) H24B(0.276483) H24C(0.286879)
 H29A(0.386926) H29B(0.375196) H29C(0.411136)
 Fixed Y: H3(0.210349) H4(0.176467) H2(0.361645) H21A(0.103333) H21B(0.228785)
 H21C(0.196936) H31(0.568045) H25(0.817157) H19A(0.605405) H19B(0.598055)
 H19C(0.455) H28(0.19465) H14(0.246232) H9(0.87803) H10(0.991965) H16(0.560346)
 H15(0.409189) H8(0.631482) H22(0.395888) H27A(1.058005) H27B(1.01804)
 H27C(0.915999) H30A(0.313603) H30B(0.148773) H30C(0.197898) H32A(0.771354)
 H32B(0.810149) H32C(0.765013) H33A(0.457687) H33B(0.613885) H33C(0.591548)
 H23A(0.371725) H23B(0.245819) H23C(0.380775) H26A(0.937891) H26B(1.029664)
 H26C(1.072593) H24A(0.416137) H24B(0.287713) H24C(0.444458) H29A(0.014233)
 H29B(-0.037329) H29C(0.016751)
 Fixed Z: H3(0.661713) H4(0.574364) H2(0.645453) H21A(0.454928) H21B(0.47479)
 H21C(0.397801) H31(0.418199) H25(0.517814) H19A(0.555305) H19B(0.617005)
 H19C(0.590719) H28(0.340186) H14(0.181186) H9(0.354202) H10(0.424371)
 H16(0.248752) H15(0.163305) H8(0.334941) H22(0.398553) H27A(0.533706)
 H27B(0.583536) H27C(0.578425) H30A(0.25397) H30B(0.261249) H30C(0.201095)
 H32A(0.316238) H32B(0.394128) H32C(0.356592) H33A(0.400183) H33B(0.43271)
 H33C(0.354761) H23A(0.470617) H23B(0.416269) H23C(0.408384) H26A(0.416212)
 H26B(0.481631) H26C(0.435891) H24A(0.289536) H24B(0.300947) H24C(0.282248)
 H29A(0.233375) H29B(0.298109) H29C(0.305168)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.37625(2) 0.54473(4) 0.41926(2) 0.05147(14) Uani 1 1 d . . . . .
Se2 Se 0.45810(2) 0.85894(5) 0.56469(2) 0.08699(17) Uani 1 1 d . . . . .
Se1 Se 0.31355(2) 0.75126(6) 0.20992(2) 0.09829(19) Uani 1 1 d . . . . .
N1 N 0.38600(5) 0.4058(3) 0.50073(12) 0.0487(5) Uani 1 1 d . . . . .
N3 N 0.33674(6) 0.5753(3) 0.46902(13) 0.0521(6) Uani 1 1 d . . . . .
N2 N 0.41032(6) 0.3892(3) 0.39648(12) 0.0517(6) Uani 1 1 d . . . . .
N5 N 0.40704(7) 0.6885(3) 0.47457(15) 0.0642(7) Uani 1 1 d . . . . .
N4 N 0.35613(7) 0.6224(3) 0.32979(15) 0.0673(7) Uani 1 1 d . . . . .
C35 C 0.42706(8) 0.7559(3) 0.51035(17) 0.0553(7) Uani 1 1 d . . . . .
C5 C 0.41131(7) 0.3149(3) 0.50828(15) 0.0525(7) Uani 1 1 d . . . . .
C1 C 0.36972(7) 0.4235(3) 0.54996(15) 0.0521(7) Uani 1 1 d . . . . .
C20 C 0.42442(7) 0.3054(4) 0.44529(16) 0.0551(7) Uani 1 1 d . . . . .
C18 C 0.34092(7) 0.5220(4) 0.52913(16) 0.0558(7) Uani 1 1 d . . . . .
C3 C 0.40611(8) 0.2588(4) 0.62039(17) 0.0667(9) Uani 1 1 d . . . . .
H3 H 0.413284 0.210349 0.661713 0.080 Uiso 1 1 calc R . . . .
C4 C 0.42231(8) 0.2390(4) 0.56874(16) 0.0626(8) Uani 1 1 d . . . . .
H4 H 0.440145 0.176467 0.574364 0.075 Uiso 1 1 calc R . . . .
C12 C 0.41966(8) 0.3893(4) 0.33185(16) 0.0590(8) Uani 1 1 d . . . . .
C34 C 0.33937(8) 0.6729(4) 0.28216(18) 0.0624(8) Uani 1 1 d . . . . .
C6 C 0.30862(7) 0.6627(4) 0.43951(16) 0.0600(8) Uani 1 1 d . . . . .
C2 C 0.37932(8) 0.3500(4) 0.61119(16) 0.0624(8) Uani 1 1 d . . . . .
H2 H 0.367989 0.361645 0.645453 0.075 Uiso 1 1 calc R . . . .
C13 C 0.40334(9) 0.2964(4) 0.28079(18) 0.0713(9) Uani 1 1 d . . . . .
C11 C 0.30881(9) 0.8125(4) 0.45126(19) 0.0689(9) Uani 1 1 d . . . . .
C17 C 0.44339(9) 0.4896(4) 0.32166(19) 0.0710(10) Uani 1 1 d . . . . .
C21 C 0.45107(9) 0.1991(5) 0.44300(19) 0.0760(10) Uani 1 1 d . . . . .
H21A H 0.444811 0.103333 0.454928 0.114 Uiso 1 1 calc GR . . . .
H21B H 0.470639 0.228785 0.474790 0.114 Uiso 1 1 calc GR . . . .
H21C H 0.454916 0.196936 0.397801 0.114 Uiso 1 1 calc GR . . . .
C31 C 0.46138(10) 0.5902(4) 0.3767(2) 0.0840(12) Uani 1 1 d . . . . .
H31 H 0.453810 0.568045 0.418199 0.101 Uiso 1 1 calc R . . . .
C25 C 0.33747(11) 0.8913(4) 0.4963(2) 0.0833(11) Uani 1 1 d . . . . .
H25 H 0.353313 0.817157 0.517814 0.100 Uiso 1 1 calc R . . . .
C19 C 0.31927(10) 0.5474(5) 0.5773(2) 0.0845(12) Uani 1 1 d . . . . .
H19A H 0.300869 0.605405 0.555305 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.331217 0.598055 0.617005 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.311813 0.455000 0.590719 0.127 Uiso 1 1 calc GR . . . .
C28 C 0.37835(11) 0.1864(5) 0.2924(2) 0.0909(12) Uani 1 1 d . . . . .
H28 H 0.376891 0.194650 0.340186 0.109 Uiso 1 1 calc R . . . .
C7 C 0.28291(8) 0.5916(5) 0.3952(2) 0.0806(11) Uani 1 1 d . . . . .
C14 C 0.41137(11) 0.3067(6) 0.2167(2) 0.0878(12) Uani 1 1 d . . . . .
H14 H 0.400959 0.246232 0.181186 0.105 Uiso 1 1 calc R . . . .
C9 C 0.25563(11) 0.8236(7) 0.3754(3) 0.1055(17) Uani 1 1 d . . . . .
H9 H 0.237492 0.878030 0.354202 0.127 Uiso 1 1 calc R . . . .
C10 C 0.28138(11) 0.8914(5) 0.4177(2) 0.0905(13) Uani 1 1 d . . . . .
H10 H 0.280656 0.991965 0.424371 0.109 Uiso 1 1 calc R . . . .
C16 C 0.45026(11) 0.4950(5) 0.2572(2) 0.0872(12) Uani 1 1 d . . . . .
H16 H 0.465802 0.560346 0.248752 0.105 Uiso 1 1 calc R . . . .
C15 C 0.43416(12) 0.4040(6) 0.2061(2) 0.0970(14) Uani 1 1 d . . . . .
H15 H 0.438965 0.409189 0.163305 0.116 Uiso 1 1 calc R . . . .
C8 C 0.25634(9) 0.6760(7) 0.3641(2) 0.1010(15) Uani 1 1 d . . . . .
H8 H 0.238661 0.631482 0.334941 0.121 Uiso 1 1 calc R . . . .
C22 C 0.28364(11) 0.4290(6) 0.3819(3) 0.1093(17) Uani 1 1 d . . . . .
H22 H 0.306188 0.395888 0.398553 0.131 Uiso 1 1 calc R . . . .
C27 C 0.32746(16) 0.9791(6) 0.5533(3) 0.1211(18) Uani 1 1 d . . . . .
H27A H 0.313355 1.058005 0.533706 0.182 Uiso 1 1 calc GR . . . .
H27B H 0.346575 1.018040 0.583536 0.182 Uiso 1 1 calc GR . . . .
H27C H 0.316182 0.915999 0.578425 0.182 Uiso 1 1 calc GR . . . .
C30 C 0.34446(12) 0.2142(6) 0.2481(3) 0.1237(18) Uani 1 1 d . . . . .
H30A H 0.338178 0.313603 0.253970 0.186 Uiso 1 1 calc GR . . . .
H30B H 0.329141 0.148773 0.261249 0.186 Uiso 1 1 calc GR . . . .
H30C H 0.344684 0.197898 0.201095 0.186 Uiso 1 1 calc GR . . . .
C32 C 0.45328(17) 0.7486(5) 0.3593(3) 0.131(2) Uani 1 1 d . . . . .
H32A H 0.458212 0.771354 0.316238 0.196 Uiso 1 1 calc GR . . . .
H32B H 0.465965 0.810149 0.394128 0.196 Uiso 1 1 calc GR . . . .
H32C H 0.430502 0.765013 0.356592 0.196 Uiso 1 1 calc GR . . . .
C33 C 0.49798(11) 0.5606(7) 0.3926(3) 0.1191(18) Uani 1 1 d . . . . .
H33A H 0.501849 0.457687 0.400183 0.179 Uiso 1 1 calc GR . . . .
H33B H 0.508422 0.613885 0.432710 0.179 Uiso 1 1 calc GR . . . .
H33C H 0.506704 0.591548 0.354761 0.179 Uiso 1 1 calc GR . . . .
C23 C 0.26283(16) 0.3495(6) 0.4231(3) 0.130(2) Uani 1 1 d . . . . .
H23A H 0.270641 0.371725 0.470617 0.196 Uiso 1 1 calc GR . . . .
H23B H 0.264135 0.245819 0.416269 0.196 Uiso 1 1 calc GR . . . .
H23C H 0.240568 0.380775 0.408384 0.196 Uiso 1 1 calc GR . . . .
C26 C 0.35441(13) 0.9924(5) 0.4535(3) 0.1157(16) Uani 1 1 d . . . . .
H26A H 0.359257 0.937891 0.416212 0.174 Uiso 1 1 calc GR . . . .
H26B H 0.374285 1.029664 0.481631 0.174 Uiso 1 1 calc GR . . . .
H26C H 0.340224 1.072593 0.435891 0.174 Uiso 1 1 calc GR . . . .
C24 C 0.27361(13) 0.3908(8) 0.3068(3) 0.151(3) Uani 1 1 d . . . . .
H24A H 0.251120 0.416137 0.289536 0.226 Uiso 1 1 calc GR . . . .
H24B H 0.276483 0.287713 0.300947 0.226 Uiso 1 1 calc GR . . . .
H24C H 0.286879 0.444458 0.282248 0.226 Uiso 1 1 calc GR . . . .
C29 C 0.38887(15) 0.0306(6) 0.2812(4) 0.153(3) Uani 1 1 d . . . . .
H29A H 0.386926 0.014233 0.233375 0.229 Uiso 1 1 calc GR . . . .
H29B H 0.375196 -0.037329 0.298109 0.229 Uiso 1 1 calc GR . . . .
H29C H 0.411136 0.016751 0.305168 0.229 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.040(2) . ?
Co1 N3 2.147(2) . ?
Co1 N2 2.142(2) . ?
Co1 N5 1.997(3) . ?
Co1 N4 1.942(3) . ?
Se2 C35 1.772(4) . ?
Se1 C34 1.758(4) . ?
N1 C5 1.332(4) . ?
N1 C1 1.337(3) . ?
N3 C18 1.279(4) . ?
N3 C6 1.439(4) . ?
N2 C20 1.280(4) . ?
N2 C12 1.443(4) . ?
N5 C35 1.154(4) . ?
N4 C34 1.150(4) . ?
C5 C20 1.497(4) . ?
C5 C4 1.385(4) . ?
C1 C18 1.492(4) . ?
C1 C2 1.381(4) . ?
C20 C21 1.492(4) . ?
C18 C19 1.494(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C3 C2 1.380(5) . ?
C4 H4 0.9300 . ?
C12 C13 1.389(5) . ?
C12 C17 1.405(5) . ?
C6 C11 1.388(5) . ?
C6 C7 1.396(5) . ?
C2 H2 0.9300 . ?
C13 C28 1.511(6) . ?
C13 C14 1.410(5) . ?
C11 C25 1.516(6) . ?
C11 C10 1.398(5) . ?
C17 C31 1.505(6) . ?
C17 C16 1.393(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.509(6) . ?
C31 C33 1.526(6) . ?
C25 H25 0.9800 . ?
C25 C27 1.536(6) . ?
C25 C26 1.545(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C30 1.523(6) . ?
C28 C29 1.522(7) . ?
C7 C8 1.385(6) . ?
C7 C22 1.511(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(7) . ?
C9 C8 1.369(8) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.375(7) . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C22 H22 0.9800 . ?
C22 C23 1.522(8) . ?
C22 C24 1.514(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 75.00(9) . . ?
N1 Co1 N2 74.80(9) . . ?
N2 Co1 N3 144.53(10) . . ?
N5 Co1 N1 88.54(11) . . ?
N5 Co1 N3 97.37(10) . . ?
N5 Co1 N2 100.02(10) . . ?
N4 Co1 N1 159.78(12) . . ?
N4 Co1 N3 99.46(10) . . ?
N4 Co1 N2 102.45(10) . . ?
N4 Co1 N5 111.58(13) . . ?
C5 N1 Co1 119.24(18) . . ?
C5 N1 C1 121.5(3) . . ?
C1 N1 Co1 118.5(2) . . ?
C18 N3 Co1 116.0(2) . . ?
C18 N3 C6 121.7(2) . . ?
C6 N3 Co1 122.12(19) . . ?
C20 N2 Co1 116.65(19) . . ?
C20 N2 C12 121.2(2) . . ?
C12 N2 Co1 121.76(18) . . ?
C35 N5 Co1 171.1(3) . . ?
C34 N4 Co1 167.3(3) . . ?
N5 C35 Se2 179.3(3) . . ?
N1 C5 C20 112.3(3) . . ?
N1 C5 C4 120.7(3) . . ?
C4 C5 C20 127.0(3) . . ?
N1 C1 C18 112.7(3) . . ?
N1 C1 C2 120.5(3) . . ?
C2 C1 C18 126.7(3) . . ?
N2 C20 C5 114.8(3) . . ?
N2 C20 C21 125.9(3) . . ?
C21 C20 C5 119.3(3) . . ?
N3 C18 C1 115.1(2) . . ?
N3 C18 C19 125.7(3) . . ?
C1 C18 C19 119.2(3) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C13 C12 N2 118.4(3) . . ?
C13 C12 C17 122.6(3) . . ?
C17 C12 N2 118.8(3) . . ?
N4 C34 Se1 179.4(3) . . ?
C11 C6 N3 120.3(3) . . ?
C11 C6 C7 122.7(3) . . ?
C7 C6 N3 116.8(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C12 C13 C28 122.4(3) . . ?
C12 C13 C14 117.1(4) . . ?
C14 C13 C28 120.5(4) . . ?
C6 C11 C25 122.9(3) . . ?
C6 C11 C10 117.0(4) . . ?
C10 C11 C25 120.1(4) . . ?
C12 C17 C31 123.1(3) . . ?
C16 C17 C12 117.7(4) . . ?
C16 C17 C31 119.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C31 H31 107.2 . . ?
C17 C31 C32 111.4(4) . . ?
C17 C31 C33 111.2(3) . . ?
C32 C31 H31 107.2 . . ?
C32 C31 C33 112.5(4) . . ?
C33 C31 H31 107.2 . . ?
C11 C25 H25 107.8 . . ?
C11 C25 C27 112.2(4) . . ?
C11 C25 C26 110.9(4) . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.2(4) . . ?
C26 C25 H25 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C28 H28 107.6 . . ?
C13 C28 C30 113.0(4) . . ?
C13 C28 C29 111.2(4) . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 109.6(4) . . ?
C6 C7 C22 121.8(4) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C22 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10 119.4 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C22 H22 107.4 . . ?
C7 C22 C23 109.5(4) . . ?
C7 C22 C24 113.0(5) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 111.7(4) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.486 0.750 118.8 20.5 ?
2 0.000 0.514 0.250 118.8 20.5 ?
3 0.500 0.014 0.250 118.8 20.5 ?
4 0.500 -0.014 0.750 118.8 20.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_aj1999
_database_code_depnum_ccdc_archive 'CCDC 2268040'
loop_
_audit_author_name
_audit_author_address
'junaid ali'
;TIFR HYDERABAD
India
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_aj1999              
;
RESPONSE:Due to disordered water molecule O1 has no acceptor. 
;

# end Validation Reply Form
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H43 Cl2 Co N3, H2 O'
_chemical_formula_sum            'C33 H45 Cl2 Co N3 O'
_chemical_formula_weight         629.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCoCl
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7366(3)
_cell_length_b                   9.9079(3)
_cell_length_c                   20.9732(5)
_cell_angle_alpha                84.262(2)
_cell_angle_beta                 88.202(2)
_cell_angle_gamma                65.478(3)
_cell_volume                     1643.34(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13881
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.5740
_cell_measurement_theta_min      2.7710
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deepblue
_exptl_crystal_colour_primary    deepblue
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.946
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -52.00   0.50   17.13    --    7.10 -47.00  91.00   50
  2  ω    -25.00  51.00   0.50   17.13    --    7.10  47.00-119.00  152
  3  ω      2.00  57.00   0.50   17.13    --   -7.50  47.00-119.00  110
  4  ω    -60.00 -35.00   0.50   17.13    --   -7.50 -47.00  91.00   50
  5  ω     50.00  90.00   0.50   17.13    --    7.10  77.00 150.00   80
  6  ω     50.00  95.00   0.50   17.13    --    7.10  77.00 120.00   90
  7  ω     50.00  92.00   0.50   17.13    --    7.10  77.00-180.00   84
  8  ω     50.00  84.00   0.50   17.13    --    7.10  77.00 -90.00   68
  9  ω     52.00  96.00   0.50   17.13    --    7.10  77.00   0.00   88
 10  ω    -23.00  95.00   0.50   17.13    --    7.10  57.00  60.00  236
 11  ω    -47.00  35.00   0.50   17.13    --   -7.50 -82.00  60.00  164
 12  ω    -70.00 -40.00   0.50   17.13    --   -7.50 -77.00  30.00   60
 13  ω    -62.00 -14.00   0.50   17.13    --   -7.50 -82.00 -60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0663244000
_diffrn_orient_matrix_UB_12      -0.0555304000
_diffrn_orient_matrix_UB_13      0.0189886000
_diffrn_orient_matrix_UB_21      0.0474345000
_diffrn_orient_matrix_UB_22      0.0434080000
_diffrn_orient_matrix_UB_23      -0.0045659000
_diffrn_orient_matrix_UB_31      -0.0362642000
_diffrn_orient_matrix_UB_32      0.0357890000
_diffrn_orient_matrix_UB_33      0.0278214000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6338
_reflns_number_total             7664
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.3189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.046) H2(0.051) H3(0.055) H13(0.058) H14(0.053) H12(0.057)
 H24(0.059) H7A(0.071) H7B(0.071) H7C(0.071) H19(0.056) H25(0.063) H28(0.058)
 H26(0.059) H9A(0.078) H9B(0.078) H9C(0.078) H31(0.066) H16(0.059) H21A(0.105)
 H21B(0.105) H21C(0.105) H20A(0.112) H20B(0.112) H20C(0.112) H30A(0.127)
 H30B(0.127) H30C(0.127) H17A(0.123) H17B(0.123) H17C(0.123) H18A(0.116)
 H18B(0.116) H18C(0.116) H29A(0.136) H29B(0.136) H29C(0.136) H32A(0.124)
 H32B(0.124) H32C(0.124) H33A(0.153) H33B(0.153) H33C(0.153) H1A(0.19) H1B(0.19)
 Fixed X: H4(0.437917) H2(0.188012) H3(0.298228) H13(0.691017) H14(0.409037)
 H12(0.889058) H24(-0.106643) H7A(0.576779) H7B(0.446385) H7C(0.631866)
 H19(0.811909) H25(0.022445) H28(0.455339) H26(0.257109) H9A(0.151662) H9B(-
 0.00068) H9C(0.048307) H31(0.032018) H16(0.233923) H21A(0.995026)
 H21B(1.008126) H21C(0.842589) H20A(0.96228) H20B(1.086893) H20C(1.062168)
 H30A(0.396899) H30B(0.513252) H30C(0.318172) H17A(0.1857) H17B(0.057459)
 H17C(0.233368) H18A(0.20219) H18B(0.037066) H18C(0.158021) H29A(0.582484)
 H29B(0.683435) H29C(0.568762) H32A(-0.173821) H32B(-0.128913) H32C(0.010266)
 H33A(-0.17079) H33B(-0.253545) H33C(-0.277135) H1A(0.646065) H1B(0.608028)
 Fixed Y: H4(0.196419) H2(0.343875) H3(0.158237) H13(0.793921) H14(0.866616)
 H12(0.626284) H24(1.192994) H7A(0.401612) H7B(0.336148) H7C(0.25851)
 H19(0.445367) H25(1.214135) H28(0.659199) H26(1.018084) H9A(0.542598)
 H9B(0.600825) H9C(0.714356) H31(0.875895) H16(0.745221) H21A(0.622901)
 H21B(0.521948) H21C(0.66506) H20A(0.310026) H20B(0.303861) H20C(0.410301)
 H30A(0.777624) H30B(0.611903) H30C(0.672519) H17A(0.765578) H17B(0.75151)
 H17C(0.618168) H18A(0.995418) H18B(0.981484) H18C(0.99852) H29A(0.826318)
 H29B(0.702085) H29C(0.863406) H32A(1.184673) H32B(1.077997) H32C(1.116194)
 H33A(0.854367) H33B(0.931451) H33C(1.02722) H1A(0.923558) H1B(0.953339)
 Fixed Z: H4(0.215849) H2(0.376138) H3(0.307443) H13(-0.02675) H14(-0.005779)
 H12(0.044541) H24(0.360269) H7A(0.086377) H7B(0.108751) H7C(0.135013)
 H19(0.189815) H25(0.449964) H28(0.433184) H26(0.492713) H9A(0.453059)
 H9B(0.404836) H9C(0.436539) H31(0.271425) H16(0.13216) H21A(0.163005)
 H21B(0.226931) H21C(0.209995) H20A(0.105609) H20B(0.159146) H20C(0.096093)
 H30A(0.553031) H30B(0.542063) H30C(0.531998) H17A(-0.001821) H17B(0.049508)
 H17C(0.043651) H18A(0.114803) H18B(0.096536) H18C(0.042646) H29A(0.404198)
 H29B(0.458179) H29C(0.475653) H32A(0.257657) H32B(0.202949) H32C(0.23165)
 H33A(0.340045) H33B(0.273289) H33C(0.330964) H1A(0.100589) H1B(0.163839)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44532(3) 0.66789(2) 0.27045(2) 0.02876(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68731(6) 0.51967(6) 0.32677(2) 0.05328(15) Uani 1 1 d . . . . .
Cl2 Cl 0.41303(8) 0.90186(5) 0.23742(3) 0.05492(15) Uani 1 1 d . . . . .
N1 N 0.36024(17) 0.50237(15) 0.27615(6) 0.0284(3) Uani 1 1 d . . . . .
N3 N 0.50206(17) 0.57350(15) 0.17693(6) 0.0278(3) Uani 1 1 d . . . . .
N2 N 0.25258(17) 0.72170(15) 0.34628(6) 0.0287(3) Uani 1 1 d . . . . .
C6 C 0.4926(2) 0.44766(18) 0.17618(8) 0.0305(3) Uani 1 1 d . . . . .
C10 C 0.5578(2) 0.63479(18) 0.12054(8) 0.0298(3) Uani 1 1 d . . . . .
C5 C 0.4167(2) 0.40038(18) 0.23412(8) 0.0293(3) Uani 1 1 d . . . . .
C1 C 0.2731(2) 0.48540(18) 0.32749(8) 0.0312(4) Uani 1 1 d . . . . .
C8 C 0.2073(2) 0.61704(19) 0.36537(8) 0.0324(4) Uani 1 1 d . . . . .
C22 C 0.1880(2) 0.85897(18) 0.37665(8) 0.0309(4) Uani 1 1 d . . . . .
C11 C 0.7304(2) 0.5933(2) 0.10992(9) 0.0373(4) Uani 1 1 d . . . . .
C4 C 0.3960(2) 0.26857(19) 0.24464(9) 0.0381(4) Uani 1 1 d . . . . .
H4 H 0.437917 0.196419 0.215849 0.046 Uiso 1 1 calc R . . . .
C15 C 0.4355(2) 0.7390(2) 0.07795(8) 0.0361(4) Uani 1 1 d . . . . .
C2 C 0.2476(3) 0.3563(2) 0.34018(9) 0.0427(4) Uani 1 1 d . . . . .
H2 H 0.188012 0.343875 0.376138 0.051 Uiso 1 1 calc R . . . .
C3 C 0.3116(3) 0.2466(2) 0.29891(10) 0.0455(5) Uani 1 1 d . . . . .
H3 H 0.298228 0.158237 0.307443 0.055 Uiso 1 1 calc R . . . .
C27 C 0.2724(2) 0.8709(2) 0.42993(9) 0.0383(4) Uani 1 1 d . . . . .
C13 C 0.6573(3) 0.7550(3) 0.01048(9) 0.0484(5) Uani 1 1 d . . . . .
H13 H 0.691017 0.793921 -0.026750 0.058 Uiso 1 1 calc R . . . .
C23 C 0.0463(2) 0.9785(2) 0.34889(9) 0.0388(4) Uani 1 1 d . . . . .
C14 C 0.4887(3) 0.7976(2) 0.02299(9) 0.0444(5) Uani 1 1 d . . . . .
H14 H 0.409037 0.866616 -0.005779 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7756(3) 0.6544(3) 0.05342(10) 0.0471(5) Uani 1 1 d . . . . .
H12 H 0.889058 0.626284 0.044541 0.057 Uiso 1 1 calc R . . . .
C24 C -0.0128(3) 1.1117(2) 0.37760(10) 0.0489(5) Uani 1 1 d . . . . .
H24 H -0.106643 1.192994 0.360269 0.059 Uiso 1 1 calc R . . . .
C7 C 0.5412(3) 0.3525(2) 0.12173(9) 0.0474(5) Uani 1 1 d . . . . .
H7A H 0.576779 0.401612 0.086377 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.446385 0.336148 0.108751 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.631866 0.258510 0.135013 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.8645(2) 0.4915(2) 0.15794(10) 0.0468(5) Uani 1 1 d . . . . .
H19 H 0.811909 0.445367 0.189815 0.056 Uiso 1 1 calc R . . . .
C25 C 0.0651(3) 1.1249(2) 0.43107(11) 0.0524(5) Uani 1 1 d . . . . .
H25 H 0.022445 1.214135 0.449964 0.063 Uiso 1 1 calc R . . . .
C28 C 0.4322(3) 0.7451(3) 0.45742(10) 0.0479(5) Uani 1 1 d . . . . .
H28 H 0.455339 0.659199 0.433184 0.058 Uiso 1 1 calc R . . . .
C26 C 0.2054(3) 1.0071(2) 0.45671(10) 0.0492(5) Uani 1 1 d . . . . .
H26 H 0.257109 1.018084 0.492713 0.059 Uiso 1 1 calc R . . . .
C9 C 0.0912(3) 0.6189(2) 0.41986(10) 0.0521(5) Uani 1 1 d . . . . .
H9A H 0.151662 0.542598 0.453059 0.078 Uiso 1 1 calc GR . . . .
H9B H -0.000680 0.600825 0.404836 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.048307 0.714356 0.436539 0.078 Uiso 1 1 calc GR . . . .
C31 C -0.0441(3) 0.9645(3) 0.29140(11) 0.0549(6) Uani 1 1 d . . . . .
H31 H 0.032018 0.875895 0.271425 0.066 Uiso 1 1 calc R . . . .
C16 C 0.2485(3) 0.7867(3) 0.08917(10) 0.0493(5) Uani 1 1 d . . . . .
H16 H 0.233923 0.745221 0.132160 0.059 Uiso 1 1 calc R . . . .
C21 C 0.9341(3) 0.5841(3) 0.19274(13) 0.0702(7) Uani 1 1 d . . . . .
H21A H 0.995026 0.622901 0.163005 0.105 Uiso 1 1 calc GR . . . .
H21B H 1.008126 0.521948 0.226931 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.842589 0.665060 0.209995 0.105 Uiso 1 1 calc GR . . . .
C20 C 1.0072(3) 0.3674(3) 0.12681(14) 0.0745(7) Uani 1 1 d . . . . .
H20A H 0.962280 0.310026 0.105609 0.112 Uiso 1 1 calc GR . . . .
H20B H 1.086893 0.303861 0.159146 0.112 Uiso 1 1 calc GR . . . .
H20C H 1.062168 0.410301 0.096093 0.112 Uiso 1 1 calc GR . . . .
C30 C 0.4134(4) 0.6974(4) 0.52764(12) 0.0847(9) Uani 1 1 d . . . . .
H30A H 0.396899 0.777624 0.553031 0.127 Uiso 1 1 calc GR . . . .
H30B H 0.513252 0.611903 0.542063 0.127 Uiso 1 1 calc GR . . . .
H30C H 0.318172 0.672519 0.531998 0.127 Uiso 1 1 calc GR . . . .
C17 C 0.1744(4) 0.7247(4) 0.04062(17) 0.0820(9) Uani 1 1 d . . . . .
H17A H 0.185700 0.765578 -0.001821 0.123 Uiso 1 1 calc GR . . . .
H17B H 0.057459 0.751510 0.049508 0.123 Uiso 1 1 calc GR . . . .
H17C H 0.233368 0.618168 0.043651 0.123 Uiso 1 1 calc GR . . . .
C18 C 0.1525(3) 0.9563(3) 0.08544(15) 0.0774(8) Uani 1 1 d . . . . .
H18A H 0.202190 0.995418 0.114803 0.116 Uiso 1 1 calc GR . . . .
H18B H 0.037066 0.981484 0.096536 0.116 Uiso 1 1 calc GR . . . .
H18C H 0.158021 0.998520 0.042646 0.116 Uiso 1 1 calc GR . . . .
C29 C 0.5805(3) 0.7882(4) 0.44799(18) 0.0905(10) Uani 1 1 d . . . . .
H29A H 0.582484 0.826318 0.404198 0.136 Uiso 1 1 calc GR . . . .
H29B H 0.683435 0.702085 0.458179 0.136 Uiso 1 1 calc GR . . . .
H29C H 0.568762 0.863406 0.475653 0.136 Uiso 1 1 calc GR . . . .
C32 C -0.0882(4) 1.0983(4) 0.24126(14) 0.0829(9) Uani 1 1 d . . . . .
H32A H -0.173821 1.184673 0.257657 0.124 Uiso 1 1 calc GR . . . .
H32B H -0.128913 1.077997 0.202949 0.124 Uiso 1 1 calc GR . . . .
H32C H 0.010266 1.116194 0.231650 0.124 Uiso 1 1 calc GR . . . .
C33 C -0.2006(4) 0.9424(5) 0.31068(18) 0.1022(12) Uani 1 1 d . . . . .
H33A H -0.170790 0.854367 0.340045 0.153 Uiso 1 1 calc GR . . . .
H33B H -0.253545 0.931451 0.273289 0.153 Uiso 1 1 calc GR . . . .
H33C H -0.277135 1.027220 0.330964 0.153 Uiso 1 1 calc GR . . . .
O1 O 0.6326(5) 0.9858(3) 0.12773(14) 0.1269(11) Uani 1 1 d . . . . .
H1A H 0.646065 0.923558 0.100589 0.190 Uiso 1 1 d G . . . .
H1B H 0.608028 0.953339 0.163839 0.190 Uiso 1 1 d G . . . .


_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 2.2923(5) . ?
Co1 Cl2 2.2543(5) . ?
Co1 N1 2.0551(13) . ?
Co1 N3 2.2109(13) . ?
Co1 N2 2.2148(14) . ?
N1 C5 1.334(2) . ?
N1 C1 1.336(2) . ?
N3 C6 1.285(2) . ?
N3 C10 1.439(2) . ?
N2 C8 1.281(2) . ?
N2 C22 1.445(2) . ?
C6 C5 1.493(2) . ?
C6 C7 1.492(2) . ?
C10 C11 1.405(3) . ?
C10 C15 1.402(2) . ?
C5 C4 1.387(2) . ?
C1 C8 1.490(2) . ?
C1 C2 1.386(2) . ?
C8 C9 1.500(3) . ?
C22 C27 1.399(3) . ?
C22 C23 1.402(3) . ?
C11 C12 1.397(3) . ?
C11 C19 1.515(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(3) . ?
C15 C14 1.392(3) . ?
C15 C16 1.519(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C27 C28 1.516(3) . ?
C27 C26 1.398(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(3) . ?
C13 C12 1.377(3) . ?
C23 C24 1.394(3) . ?
C23 C31 1.510(3) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.374(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C21 1.539(3) . ?
C19 C20 1.526(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C28 H28 0.9800 . ?
C28 C30 1.526(3) . ?
C28 C29 1.525(3) . ?
C26 H26 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.527(3) . ?
C31 C33 1.510(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.526(4) . ?
C16 C18 1.530(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O1 H1A 0.8507 . ?
O1 H1B 0.8494 . ?

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
Cl2 Co1 Cl1 116.35(2) . . ?
N1 Co1 Cl1 92.90(4) . . ?
N1 Co1 Cl2 150.74(4) . . ?
N1 Co1 N3 74.16(5) . . ?
N1 Co1 N2 74.04(5) . . ?
N3 Co1 Cl1 100.83(4) . . ?
N3 Co1 Cl2 98.61(4) . . ?
N3 Co1 N2 141.17(5) . . ?
N2 Co1 Cl1 102.48(4) . . ?
N2 Co1 Cl2 98.28(4) . . ?
C5 N1 Co1 118.69(11) . . ?
C5 N1 C1 121.32(14) . . ?
C1 N1 Co1 119.06(11) . . ?
C6 N3 Co1 114.59(11) . . ?
C6 N3 C10 119.21(14) . . ?
C10 N3 Co1 126.04(10) . . ?
C8 N2 Co1 115.09(11) . . ?
C8 N2 C22 120.52(14) . . ?
C22 N2 Co1 124.24(10) . . ?
N3 C6 C5 115.48(14) . . ?
N3 C6 C7 125.66(16) . . ?
C7 C6 C5 118.76(15) . . ?
C11 C10 N3 120.33(15) . . ?
C15 C10 N3 118.16(15) . . ?
C15 C10 C11 121.49(16) . . ?
N1 C5 C6 113.28(14) . . ?
N1 C5 C4 120.75(15) . . ?
C4 C5 C6 125.90(15) . . ?
N1 C1 C8 113.41(14) . . ?
N1 C1 C2 120.31(16) . . ?
C2 C1 C8 126.25(16) . . ?
N2 C8 C1 115.48(15) . . ?
N2 C8 C9 125.98(17) . . ?
C1 C8 C9 118.50(15) . . ?
C27 C22 N2 119.65(15) . . ?
C27 C22 C23 122.49(16) . . ?
C23 C22 N2 117.78(15) . . ?
C10 C11 C19 122.58(16) . . ?
C12 C11 C10 117.22(17) . . ?
C12 C11 C19 120.16(17) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.61(17) . . ?
C3 C4 H4 120.7 . . ?
C10 C15 C16 122.18(16) . . ?
C14 C15 C10 118.44(17) . . ?
C14 C15 C16 119.37(17) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.19(17) . . ?
C3 C2 H2 120.4 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.68(16) . . ?
C2 C3 H3 120.2 . . ?
C22 C27 C28 122.62(16) . . ?
C26 C27 C22 117.06(18) . . ?
C26 C27 C28 120.30(18) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.60(18) . . ?
C22 C23 C31 122.11(17) . . ?
C24 C23 C22 117.44(18) . . ?
C24 C23 C31 120.41(18) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.13(18) . . ?
C13 C14 H14 119.4 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.05(19) . . ?
C13 C12 H12 119.0 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.15(19) . . ?
C25 C24 H24 119.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C19 H19 108.2 . . ?
C11 C19 C21 109.51(19) . . ?
C11 C19 C20 112.40(19) . . ?
C21 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C20 C19 C21 110.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.33(18) . . ?
C26 C25 H25 119.8 . . ?
C27 C28 H28 107.5 . . ?
C27 C28 C30 112.10(18) . . ?
C27 C28 C29 110.3(2) . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C30 111.6(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C31 H31 107.6 . . ?
C23 C31 C32 112.2(2) . . ?
C32 C31 H31 107.6 . . ?
C33 C31 C23 111.5(2) . . ?
C33 C31 H31 107.6 . . ?
C33 C31 C32 110.0(2) . . ?
C15 C16 H16 108.2 . . ?
C15 C16 C17 110.3(2) . . ?
C15 C16 C18 112.1(2) . . ?
C17 C16 H16 108.2 . . ?
C17 C16 C18 109.6(2) . . ?
C18 C16 H16 108.2 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H1A O1 H1B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_aj_1957
_database_code_depnum_ccdc_archive 'CCDC 2268041'
loop_
_audit_author_name
_audit_author_address
'junaid ali'
;TIFR HYDERABAD
India
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_aj_1957             
;
RESPONSE:Due to disordered water molecule O1 has no acceptor. 
;

# end Validation Reply Form
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H43 Br2 Co N3, H2 O'
_chemical_formula_sum            'C33 H45 Br2 Co N3 O'
_chemical_formula_weight         718.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCoBr
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7050(4)
_cell_length_b                   10.0376(6)
_cell_length_c                   20.8391(8)
_cell_angle_alpha                83.553(4)
_cell_angle_beta                 88.087(4)
_cell_angle_gamma                65.722(5)
_cell_volume                     1649.17(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6859
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.8390
_cell_measurement_theta_min      2.7390
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deepblue
_exptl_crystal_colour_primary    deepblue
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23924
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.047
_diffrn_reflns_theta_min         2.624
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  -8.00   0.50   35.00    --    7.20 -82.00  30.00  110
  2  ω      0.00  46.00   0.50   35.00    --    7.20 -82.00  30.00   92
  3  ω     46.00  88.00   0.50   35.00    --    7.20  57.00 120.00   84
  4  ω     50.00  97.00   0.50   35.00    --    7.20  77.00 -90.00   94
  5  ω     57.00  84.00   0.50   35.00    --    7.20  77.00  60.00   54
  6  ω     66.00  97.00   0.50   35.00    --    7.20  77.00   0.00   62
  7  ω    -57.00  25.00   0.50   35.00    --   -7.60 -82.00-150.00  164
  8  ω    -47.00  22.00   0.50   35.00    --   -7.60 -82.00 -30.00  138
  9  ω     -3.00  24.00   0.50   35.00    --   -7.60 -82.00 -90.00   54
 10  ω    -61.00 -25.00   0.50   35.00    --   -7.60 -82.00 -90.00   72
 11  ω    -63.00   7.00   0.50   35.00    --   -7.60 -82.00 120.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0583277000
_diffrn_orient_matrix_UB_12      -0.0250628000
_diffrn_orient_matrix_UB_13      0.0156578000
_diffrn_orient_matrix_UB_21      0.0541823000
_diffrn_orient_matrix_UB_22      -0.0286956000
_diffrn_orient_matrix_UB_23      0.0275001000
_diffrn_orient_matrix_UB_31      -0.0406659000
_diffrn_orient_matrix_UB_32      0.0680361000
_diffrn_orient_matrix_UB_33      0.0131194000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4757
_reflns_number_total             7632
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.036) H3(0.047) H4(0.042) H9A(0.058) H9B(0.058) H9C(0.058)
 H26(0.046) H14(0.049) H12(0.047) H31(0.046) H13(0.051) H24(0.05) H19(0.049)
 H25(0.057) H16(0.049) H28(0.057) H20A(0.086) H20B(0.086) H20C(0.086)
 H7A(0.064) H7B(0.064) H7C(0.064) H21A(0.092) H21B(0.092) H21C(0.092)
 H17A(0.087) H17B(0.087) H17C(0.087) H29A(0.102) H29B(0.102) H29C(0.102)
 H33A(0.106) H33B(0.106) H33C(0.106) H18A(0.093) H18B(0.093) H18C(0.093)
 H32A(0.106) H32B(0.106) H32C(0.106) H30A(0.129) H30B(0.129) H30C(0.129)
 H1A(0.306) H1B(0.306)
 Fixed X: H2(0.565765) H3(0.701421) H4(0.817252) H9A(0.365911) H9B(0.553967)
 H9C(0.429005) H26(0.741067) H14(0.11081) H12(0.590813) H31(0.540675)
 H13(0.309428) H24(1.102418) H19(0.187408) H25(0.977245) H16(0.76888)
 H28(0.96085) H20A(0.146141) H20B(-0.014535) H20C(-0.007433) H7A(0.952257)
 H7B(0.994965) H7C(0.843381) H21A(-0.063355) H21B(-0.08474) H21C(0.043089)
 H17A(0.84562) H17B(0.965284) H17C(0.799352) H29A(0.993109) H29B(1.126781)
 H29C(1.17794) H33A(0.435289) H33B(0.316389) H33C(0.41101) H18A(0.76369)
 H18B(0.941437) H18C(0.813913) H32A(0.681366) H32B(0.487334) H32C(0.609894)
 H30A(1.270181) H30B(1.247934) H30C(1.159357) H1A(0.382299) H1B(0.31056)
 Fixed Y: H2(0.793507) H3(0.831433) H4(0.645685) H9A(0.731623) H9B(0.659658)
 H9C(0.589864) H26(-0.015361) H14(0.370927) H12(0.126476) H31(0.336749)
 H13(0.202764) H24(-0.189633) H19(0.548852) H25(-0.208663) H16(0.248441)
 H28(0.119169) H20A(0.333916) H20B(0.478432) H20C(0.383343) H7A(0.281261)
 H7B(0.399616) H7C(0.448924) H21A(0.59155) H21B(0.695875) H21C(0.685617)
 H17A(0.004274) H17B(0.017183) H17C(0.00095) H29A(-0.122756) H29B(-0.079294)
 H29C(-0.18191) H33A(0.135166) H33B(0.294224) H33C(0.172724) H18A(0.381413)
 H18B(0.251703) H18C(0.238049) H32A(0.33317) H32B(0.38794) H32C(0.226768) H30A(-
 0.015864) H30B(0.070453) H30C(0.153838) H1A(0.028362) H1B(0.097281)
 Fixed Z: H2(0.782435) H3(0.68981) H4(0.622596) H9A(0.865111) H9B(0.889348)
 H9C(0.914655) H26(0.507245) H14(0.95896) H12(1.007313) H31(0.567027)
 H13(1.02991) H24(0.642141) H19(0.811373) H25(0.55171) H16(0.868426)
 H28(0.732045) H20A(0.795016) H20B(0.775954) H20C(0.841741) H7A(0.56481)
 H7B(0.593919) H7C(0.545172) H21A(0.906966) H21B(0.842868) H21C(0.896431)
 H17A(0.963712) H17B(0.907755) H17C(0.892022) H29A(0.770412) H29B(0.80025)
 H29C(0.744659) H33A(0.519975) H33B(0.535391) H33C(0.59165) H18A(0.954336)
 H18B(0.950038) H18C(1.002519) H32A(0.469893) H32B(0.457297) H32C(0.446172)
 H30A(0.669702) H30B(0.730004) H30C(0.664201) H1A(0.909199) H1B(0.849368)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.29522(7) 0.47940(6) 0.67087(3) 0.04032(19) Uani 1 1 d . . . . .
Br2 Br 0.58439(8) 0.08404(6) 0.76901(3) 0.0438(2) Uani 1 1 d . . . . .
Co1 Co 0.55524(8) 0.32704(7) 0.73150(3) 0.02395(19) Uani 1 1 d . . . . .
N2 N 0.7455(5) 0.2751(4) 0.65502(19) 0.0228(9) Uani 1 1 d . . . . .
N3 N 0.4984(5) 0.4221(4) 0.82423(18) 0.0227(9) Uani 1 1 d . . . . .
N1 N 0.6388(5) 0.4912(4) 0.72281(19) 0.0243(9) Uani 1 1 d . . . . .
C10 C 0.4424(6) 0.3614(5) 0.8815(2) 0.0246(11) Uani 1 1 d . . . . .
C22 C 0.8096(6) 0.1393(5) 0.6247(2) 0.0246(11) Uani 1 1 d . . . . .
C5 C 0.7260(6) 0.5071(5) 0.6716(2) 0.0251(11) Uani 1 1 d . . . . .
C8 C 0.5059(6) 0.5478(5) 0.8239(2) 0.0230(10) Uani 1 1 d . . . . .
C1 C 0.5824(6) 0.5940(5) 0.7651(2) 0.0257(11) Uani 1 1 d . . . . .
C6 C 0.7910(6) 0.3784(5) 0.6344(2) 0.0274(11) Uani 1 1 d . . . . .
C2 C 0.6058(6) 0.7226(5) 0.7537(3) 0.0297(12) Uani 1 1 d . . . . .
H2 H 0.565765 0.793507 0.782435 0.036 Uiso 1 1 calc R . . . .
C27 C 0.7248(6) 0.1278(5) 0.5706(2) 0.0293(12) Uani 1 1 d . . . . .
C11 C 0.5638(6) 0.2569(6) 0.9233(2) 0.0292(11) Uani 1 1 d . . . . .
C15 C 0.2677(6) 0.4041(6) 0.8923(2) 0.0288(11) Uani 1 1 d . . . . .
C3 C 0.6890(7) 0.7436(6) 0.6993(3) 0.0388(14) Uani 1 1 d . . . . .
H3 H 0.701421 0.831433 0.689810 0.047 Uiso 1 1 calc R . . . .
C23 C 0.9508(6) 0.0212(6) 0.6531(2) 0.0302(12) Uani 1 1 d . . . . .
C4 C 0.7549(7) 0.6345(6) 0.6583(3) 0.0348(12) Uani 1 1 d . . . . .
H4 H 0.817252 0.645685 0.622596 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4596(7) 0.6404(6) 0.8780(3) 0.0384(13) Uani 1 1 d . . . . .
H9A H 0.365911 0.731623 0.865111 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.553967 0.659658 0.889348 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.429005 0.589864 0.914655 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.7920(7) -0.0048(6) 0.5437(3) 0.0387(14) Uani 1 1 d . . . . .
H26 H 0.741067 -0.015361 0.507245 0.046 Uiso 1 1 calc R . . . .
C14 C 0.2243(7) 0.3425(7) 0.9494(3) 0.0410(14) Uani 1 1 d . . . . .
H14 H 0.110810 0.370927 0.958960 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5110(7) 0.1972(6) 0.9789(3) 0.0391(14) Uani 1 1 d . . . . .
H12 H 0.590813 0.126476 1.007313 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5663(7) 0.2538(6) 0.5417(3) 0.0384(13) Uani 1 1 d . . . . .
H31 H 0.540675 0.336749 0.567027 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3430(8) 0.2413(7) 0.9921(3) 0.0426(15) Uani 1 1 d . . . . .
H13 H 0.309428 0.202764 1.029910 0.051 Uiso 1 1 calc R . . . .
C24 C 1.0092(7) -0.1090(6) 0.6243(3) 0.0419(14) Uani 1 1 d . . . . .
H24 H 1.102418 -0.189633 0.642141 0.050 Uiso 1 1 calc R . . . .
C19 C 0.1338(7) 0.5055(7) 0.8445(3) 0.0408(14) Uani 1 1 d . . . . .
H19 H 0.187408 0.548852 0.811373 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9334(8) -0.1211(6) 0.5706(3) 0.0477(16) Uani 1 1 d . . . . .
H25 H 0.977245 -0.208663 0.551710 0.057 Uiso 1 1 calc R . . . .
C16 C 0.7534(7) 0.2106(6) 0.9125(3) 0.0407(14) Uani 1 1 d . . . . .
H16 H 0.768880 0.248441 0.868426 0.049 Uiso 1 1 calc R . . . .
C28 C 1.0393(7) 0.0343(7) 0.7115(3) 0.0475(16) Uani 1 1 d . . . . .
H28 H 0.960850 0.119169 0.732045 0.057 Uiso 1 1 calc R . . . .
C20 C 0.0573(8) 0.4170(8) 0.8112(3) 0.0576(18) Uani 1 1 d . . . . .
H20A H 0.146141 0.333916 0.795016 0.086 Uiso 1 1 calc GR . . . .
H20B H -0.014535 0.478432 0.775954 0.086 Uiso 1 1 calc GR . . . .
H20C H -0.007433 0.383343 0.841741 0.086 Uiso 1 1 calc GR . . . .
C7 C 0.9055(7) 0.3769(6) 0.5797(3) 0.0428(14) Uani 1 1 d . . . . .
H7A H 0.952257 0.281261 0.564810 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.994965 0.399616 0.593919 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.843381 0.448924 0.545172 0.064 Uiso 1 1 calc GR . . . .
C21 C -0.0059(8) 0.6315(8) 0.8756(3) 0.0611(19) Uani 1 1 d . . . . .
H21A H -0.063355 0.591550 0.906966 0.092 Uiso 1 1 calc GR . . . .
H21B H -0.084740 0.695875 0.842868 0.092 Uiso 1 1 calc GR . . . .
H21C H 0.043089 0.685617 0.896431 0.092 Uiso 1 1 calc GR . . . .
C17 C 0.8500(8) 0.0425(7) 0.9197(3) 0.0583(18) Uani 1 1 d . . . . .
H17A H 0.845620 0.004274 0.963712 0.087 Uiso 1 1 calc GR . . . .
H17B H 0.965284 0.017183 0.907755 0.087 Uiso 1 1 calc GR . . . .
H17C H 0.799352 0.000950 0.892022 0.087 Uiso 1 1 calc GR . . . .
C29 C 1.0889(9) -0.0998(8) 0.7613(3) 0.068(2) Uani 1 1 d . . . . .
H29A H 0.993109 -0.122756 0.770412 0.102 Uiso 1 1 calc GR . . . .
H29B H 1.126781 -0.079294 0.800250 0.102 Uiso 1 1 calc GR . . . .
H29C H 1.177940 -0.181910 0.744659 0.102 Uiso 1 1 calc GR . . . .
C33 C 0.4187(8) 0.2100(8) 0.5477(4) 0.071(2) Uani 1 1 d . . . . .
H33A H 0.435289 0.135166 0.519975 0.106 Uiso 1 1 calc GR . . . .
H33B H 0.316389 0.294224 0.535391 0.106 Uiso 1 1 calc GR . . . .
H33C H 0.411010 0.172724 0.591650 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.8246(8) 0.2765(8) 0.9591(4) 0.0619(19) Uani 1 1 d . . . . .
H18A H 0.763690 0.381413 0.954336 0.093 Uiso 1 1 calc GR . . . .
H18B H 0.941437 0.251703 0.950038 0.093 Uiso 1 1 calc GR . . . .
H18C H 0.813913 0.238049 1.002519 0.093 Uiso 1 1 calc GR . . . .
C32 C 0.5882(9) 0.3051(9) 0.4725(3) 0.071(2) Uani 1 1 d . . . . .
H32A H 0.681366 0.333170 0.469893 0.106 Uiso 1 1 calc GR . . . .
H32B H 0.487334 0.387940 0.457297 0.106 Uiso 1 1 calc GR . . . .
H32C H 0.609894 0.226768 0.446172 0.106 Uiso 1 1 calc GR . . . .
C30 C 1.1934(10) 0.0633(10) 0.6921(4) 0.086(3) Uani 1 1 d . . . . .
H30A H 1.270181 -0.015864 0.669702 0.129 Uiso 1 1 calc GR . . . .
H30B H 1.247934 0.070453 0.730004 0.129 Uiso 1 1 calc GR . . . .
H30C H 1.159357 0.153838 0.664201 0.129 Uiso 1 1 calc GR . . . .
O1 O 0.327(2) 0.0239(14) 0.8772(5) 0.204(5) Uani 1 1 d . . . . .
H1A H 0.382299 0.028362 0.909199 0.306 Uiso 1 1 d G . . . .
H1B H 0.310560 0.097281 0.849368 0.306 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.4432(8) . ?
Br2 Co1 2.3876(8) . ?
Co1 N2 2.203(4) . ?
Co1 N3 2.203(4) . ?
Co1 N1 2.046(4) . ?
N2 C22 1.454(6) . ?
N2 C6 1.282(6) . ?
N3 C10 1.441(6) . ?
N3 C8 1.289(6) . ?
N1 C5 1.321(6) . ?
N1 C1 1.358(6) . ?
C10 C11 1.386(7) . ?
C10 C15 1.418(7) . ?
C22 C27 1.407(7) . ?
C22 C23 1.400(7) . ?
C5 C6 1.478(7) . ?
C5 C4 1.399(7) . ?
C8 C1 1.495(7) . ?
C8 C9 1.481(7) . ?
C1 C2 1.381(7) . ?
C6 C7 1.486(7) . ?
C2 C3 1.368(8) . ?
C27 C26 1.390(7) . ?
C27 C31 1.522(7) . ?
C11 C12 1.396(7) . ?
C11 C16 1.535(7) . ?
C15 C14 1.392(7) . ?
C15 C19 1.504(7) . ?
C3 C4 1.386(8) . ?
C23 C24 1.392(8) . ?
C23 C28 1.507(8) . ?
C26 C25 1.382(9) . ?
C14 C13 1.374(8) . ?
C12 C13 1.371(8) . ?
C31 C33 1.517(8) . ?
C31 C32 1.509(9) . ?
C24 C25 1.359(8) . ?
C19 C20 1.540(8) . ?
C19 C21 1.538(8) . ?
C16 C17 1.537(8) . ?
C16 C18 1.512(9) . ?
C28 C29 1.521(9) . ?
C28 C30 1.519(10) . ?

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
Br2 Co1 Br1 114.86(3) . . ?
N2 Co1 Br1 102.38(10) . . ?
N2 Co1 Br2 99.29(10) . . ?
N3 Co1 Br1 100.60(10) . . ?
N3 Co1 Br2 98.62(10) . . ?
N3 Co1 N2 141.39(14) . . ?
N1 Co1 Br1 92.92(11) . . ?
N1 Co1 Br2 152.21(11) . . ?
N1 Co1 N2 73.68(15) . . ?
N1 Co1 N3 74.55(15) . . ?
C22 N2 Co1 124.4(3) . . ?
C6 N2 Co1 115.5(3) . . ?
C6 N2 C22 119.9(4) . . ?
C10 N3 Co1 125.5(3) . . ?
C8 N3 Co1 115.1(3) . . ?
C8 N3 C10 119.2(4) . . ?
C5 N1 Co1 119.7(3) . . ?
C5 N1 C1 121.1(4) . . ?
C1 N1 Co1 118.5(3) . . ?
C11 C10 N3 118.0(4) . . ?
C11 C10 C15 122.0(4) . . ?
C15 C10 N3 120.0(4) . . ?
C27 C22 N2 119.9(4) . . ?
C23 C22 N2 117.6(4) . . ?
C23 C22 C27 122.4(5) . . ?
N1 C5 C6 113.7(4) . . ?
N1 C5 C4 120.3(5) . . ?
C4 C5 C6 125.9(5) . . ?
N3 C8 C1 115.1(4) . . ?
N3 C8 C9 125.8(4) . . ?
C9 C8 C1 118.9(4) . . ?
N1 C1 C8 113.1(4) . . ?
N1 C1 C2 120.7(5) . . ?
C2 C1 C8 126.1(4) . . ?
N2 C6 C5 114.9(4) . . ?
N2 C6 C7 126.4(5) . . ?
C5 C6 C7 118.7(4) . . ?
C3 C2 C1 118.8(5) . . ?
C22 C27 C31 122.4(4) . . ?
C26 C27 C22 117.3(5) . . ?
C26 C27 C31 120.3(5) . . ?
C10 C11 C12 118.5(5) . . ?
C10 C11 C16 122.5(4) . . ?
C12 C11 C16 119.0(5) . . ?
C10 C15 C19 123.0(4) . . ?
C14 C15 C10 116.3(5) . . ?
C14 C15 C19 120.6(5) . . ?
C2 C3 C4 120.2(5) . . ?
C22 C23 C28 121.9(5) . . ?
C24 C23 C22 117.1(5) . . ?
C24 C23 C28 120.9(5) . . ?
C3 C4 C5 118.7(5) . . ?
C25 C26 C27 120.8(5) . . ?
C13 C14 C15 122.4(5) . . ?
C13 C12 C11 120.9(5) . . ?
C33 C31 C27 110.0(5) . . ?
C32 C31 C27 112.7(5) . . ?
C32 C31 C33 111.0(6) . . ?
C12 C13 C14 119.9(5) . . ?
C25 C24 C23 121.6(5) . . ?
C15 C19 C20 109.7(5) . . ?
C15 C19 C21 112.6(5) . . ?
C21 C19 C20 110.1(5) . . ?
C24 C25 C26 120.8(5) . . ?
C11 C16 C17 111.6(5) . . ?
C18 C16 C11 110.4(5) . . ?
C18 C16 C17 109.9(5) . . ?
C23 C28 C29 112.9(5) . . ?
C23 C28 C30 111.1(6) . . ?
C30 C28 C29 110.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.211
_oxdiff_exptl_absorpt_empirical_full_min 0.408

