# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_pyrcocl_kr2a
_database_code_depnum_ccdc_archive 'CCDC 2082868'
loop_
_audit_author_name
_audit_author_address
'Vasyl Kinzhybalo'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Co, 2(C4 H10 N)'
_chemical_formula_sum            'C8 H20 Cl4 Co N2'
_chemical_formula_weight         344.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H20N2Cl4Co
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   32.874(8)
_cell_length_b                   8.885(3)
_cell_length_c                   21.428(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.02(3)
_cell_angle_gamma                90
_cell_volume                     6259(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    10662
_cell_measurement_temperature    290.01(16)
_cell_measurement_theta_max      24.0270
_cell_measurement_theta_min      2.3050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0581
1 0 0 0.0581
1 0 -1 0.0682
-1 0 1 0.0730
1 0 1 0.0814
0 -1 0 0.0380
0 1 0 0.1025
-25 10 -6 0.1090
33 8 9 0.0788
15 10 -16 0.0918

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.116
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9991 0.0001 -0.0003 -0.0012 0.0084 0.0198
0.9991 -0.0001 0.0003 0.0012 -0.0084 -0.0198
0.9972 0.0000 -0.9981 0.0158 -0.0353 -0.0074
-0.9972 -0.0000 0.9981 -0.0158 0.0353 0.0074
1.0009 -0.0003 0.9987 -0.0134 0.0185 -0.0322
0.0122 -0.9989 0.0001 0.0714 0.0340 -0.0104
-0.0122 0.9989 -0.0001 -0.0714 -0.0340 0.0104
-25.2962 10.1588 -6.3511 -0.6639 -0.3045 0.6830
32.6367 8.0334 9.1985 -0.6689 -0.3016 -0.6794
15.2489 9.9164 -15.5482 -0.4625 -0.8866 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68870
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.422
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_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 -32.00   1.00   75.00    --   12.31 178.00   0.00   45
  2  ω    -65.00  41.00   1.00   75.00    --   12.31 -37.00 -90.00  106
  3  ω    -19.00  88.00   1.00   75.00    --   12.31  57.00-120.00  107
  4  ω    -17.00  68.00   1.00   75.00    --   12.31  37.00  60.00   85
  5  ω     35.00 104.00   1.00   75.00    --   12.31 178.00-120.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012207534
_diffrn_orient_matrix_UB_12      -0.0714632754
_diffrn_orient_matrix_UB_13      -0.0146369412
_diffrn_orient_matrix_UB_21      -0.0084426895
_diffrn_orient_matrix_UB_22      -0.0341325688
_diffrn_orient_matrix_UB_23      0.0269729076
_diffrn_orient_matrix_UB_31      -0.0198170848
_diffrn_orient_matrix_UB_32      0.0101354846
_diffrn_orient_matrix_UB_33      -0.0124010082
_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                6666
_reflns_number_total             15515
_reflns_odcompleteness_completeness 99.94
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         15515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      0.972
_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)+(0.0562P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6015(10) 0.3985(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), N6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), N1A(H1AA,H1AB),
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), N6A(H6AA,H6AB),
  C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10C,H10D), N1B(H1BA,
 H1BB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB),
 N6B(H6BA,H6BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10E,
 H10F), N1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB),
 C5C(H5CA,H5CB), N6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB),
  C10C(H10G,H10H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.78601(3) 0.19848(9) 0.36146(4) 0.0596(2) Uani 1 1 d . . . . .
Cl1 Cl 0.79018(6) 0.2114(2) 0.25678(9) 0.0826(5) Uani 1 1 d . . . . .
Cl2 Cl 0.81363(6) 0.3977(2) 0.41155(9) 0.0922(6) Uani 1 1 d . . . . .
Cl3 Cl 0.71881(5) 0.18499(18) 0.38817(8) 0.0788(5) Uani 1 1 d . . . . .
Cl4 Cl 0.81362(6) -0.0230(2) 0.39263(9) 0.0955(6) Uani 1 1 d . . . . .
N1 N 0.68751(15) 0.1951(6) 0.2414(3) 0.0664(15) Uani 1 1 d . . . . .
H1A H 0.704627 0.171370 0.272089 0.080 Uiso 1 1 calc R . . . .
H1B H 0.694388 0.142576 0.207683 0.080 Uiso 1 1 calc R . . . .
C2 C 0.6899(2) 0.3589(8) 0.2279(4) 0.089(2) Uani 1 1 d . . . . .
H2A H 0.708482 0.408491 0.256554 0.107 Uiso 1 1 calc R . . . .
H2B H 0.699160 0.376343 0.185542 0.107 Uiso 1 1 calc R . . . .
C3 C 0.6483(3) 0.4142(10) 0.2365(6) 0.136(4) Uani 1 1 d . . . . .
H3A H 0.648444 0.503089 0.262752 0.163 Uiso 1 1 calc R . . . .
H3B H 0.636625 0.441001 0.196417 0.163 Uiso 1 1 calc R . . . .
C4 C 0.6258(2) 0.3024(12) 0.2639(6) 0.138(4) Uani 1 1 d . . . . .
H4A H 0.599442 0.297425 0.243717 0.166 Uiso 1 1 calc R . . . .
H4B H 0.621438 0.327657 0.307398 0.166 Uiso 1 1 calc R . . . .
C5 C 0.6448(2) 0.1580(9) 0.2602(4) 0.090(3) Uani 1 1 d . . . . .
H5A H 0.631670 0.094971 0.229251 0.108 Uiso 1 1 calc R . . . .
H5B H 0.644208 0.107095 0.300278 0.108 Uiso 1 1 calc R . . . .
N6 N 0.7873(3) 0.3225(7) 0.5516(3) 0.098(2) Uani 1 1 d . . . . .
H6A H 0.790970 0.350071 0.512108 0.118 Uiso 1 1 calc R . . . .
H6B H 0.772057 0.391625 0.570582 0.118 Uiso 1 1 calc R . . . .
C7 C 0.8253(3) 0.3057(14) 0.5826(6) 0.135(4) Uani 1 1 d . . . . .
H7A H 0.846843 0.351120 0.558135 0.162 Uiso 1 1 calc R . . . .
H7B H 0.824473 0.354775 0.623069 0.162 Uiso 1 1 calc R . . . .
C8 C 0.8323(4) 0.1533(17) 0.5898(8) 0.195(7) Uani 1 1 d . . . . .
H8A H 0.852174 0.118764 0.559581 0.234 Uiso 1 1 calc R . . . .
H8B H 0.842544 0.132338 0.631382 0.234 Uiso 1 1 calc R . . . .
C9 C 0.7960(4) 0.0832(11) 0.5806(7) 0.211(7) Uani 1 1 d . . . . .
H9A H 0.800027 -0.002846 0.553443 0.253 Uiso 1 1 calc R . . . .
H9B H 0.785878 0.046472 0.620296 0.253 Uiso 1 1 calc R . . . .
C10 C 0.7681(3) 0.1769(11) 0.5548(5) 0.108(3) Uani 1 1 d . . . . .
H10A H 0.743773 0.181228 0.580414 0.130 Uiso 1 1 calc R . . . .
H10B H 0.760557 0.142432 0.513403 0.130 Uiso 1 1 calc R . . . .
Co1A Co 0.53473(2) 0.81613(9) 0.38462(4) 0.0619(3) Uani 1 1 d . . . . .
Cl1A Cl 0.53939(6) 0.8010(2) 0.48909(9) 0.0850(6) Uani 1 1 d . . . . .
Cl3A Cl 0.46774(5) 0.83075(18) 0.35714(9) 0.0812(5) Uani 1 1 d . . . . .
Cl2A Cl 0.56338(6) 0.6182(2) 0.33567(10) 0.0961(6) Uani 1 1 d . . . . .
Cl4A Cl 0.56160(6) 1.0392(2) 0.35436(9) 0.0977(6) Uani 1 1 d . . . . .
N1A N 0.43830(16) 0.8223(6) 0.5031(3) 0.0785(18) Uani 1 1 d . . . . .
H1AA H 0.454839 0.842361 0.471270 0.094 Uiso 1 1 calc R . . . .
H1AB H 0.446467 0.875274 0.536054 0.094 Uiso 1 1 calc R . . . .
C2A C 0.4389(3) 0.6599(8) 0.5174(5) 0.096(3) Uani 1 1 d . . . . .
H2AA H 0.455521 0.605848 0.487537 0.116 Uiso 1 1 calc R . . . .
H2AB H 0.449587 0.642315 0.559003 0.116 Uiso 1 1 calc R . . . .
C3A C 0.3966(3) 0.6118(13) 0.5134(6) 0.153(5) Uani 1 1 d . . . . .
H3AA H 0.392177 0.557271 0.474772 0.184 Uiso 1 1 calc R . . . .
H3AB H 0.390175 0.545577 0.547955 0.184 Uiso 1 1 calc R . . . .
C4A C 0.3708(3) 0.7444(15) 0.5153(6) 0.143(5) Uani 1 1 d . . . . .
H4AA H 0.363873 0.770401 0.557998 0.171 Uiso 1 1 calc R . . . .
H4AB H 0.345910 0.728157 0.491922 0.171 Uiso 1 1 calc R . . . .
C5A C 0.3955(2) 0.8619(12) 0.4866(5) 0.118(3) Uani 1 1 d . . . . .
H5AA H 0.388379 0.960120 0.503047 0.141 Uiso 1 1 calc R . . . .
H5AB H 0.391838 0.862809 0.441679 0.141 Uiso 1 1 calc R . . . .
N6A N 0.5385(3) 0.6814(7) 0.1949(4) 0.107(2) Uani 1 1 d . . . . .
H6AA H 0.523618 0.608276 0.178018 0.128 Uiso 1 1 calc R . . . .
H6AB H 0.543578 0.657860 0.234494 0.128 Uiso 1 1 calc R . . . .
C7A C 0.5771(4) 0.7001(15) 0.1600(6) 0.139(4) Uani 1 1 d . . . . .
H7AA H 0.599730 0.657748 0.183110 0.167 Uiso 1 1 calc R . . . .
H7AB H 0.575519 0.651361 0.119542 0.167 Uiso 1 1 calc R . . . .
C8A C 0.5816(4) 0.8586(16) 0.1532(7) 0.171(5) Uani 1 1 d . . . . .
H8AA H 0.600635 0.897053 0.183904 0.205 Uiso 1 1 calc R . . . .
H8AB H 0.591799 0.882585 0.111919 0.205 Uiso 1 1 calc R . . . .
C9A C 0.5436(4) 0.9223(10) 0.1620(8) 0.225(8) Uani 1 1 d . . . . .
H9AA H 0.532414 0.951229 0.121807 0.270 Uiso 1 1 calc R . . . .
H9AB H 0.546341 1.012654 0.187045 0.270 Uiso 1 1 calc R . . . .
C10A C 0.5170(3) 0.8238(11) 0.1913(5) 0.113(3) Uani 1 1 d . . . . .
H10C H 0.492151 0.813007 0.167243 0.136 Uiso 1 1 calc R . . . .
H10D H 0.510127 0.859804 0.232674 0.136 Uiso 1 1 calc R . . . .
Co1B Co 0.96315(2) 0.30930(9) 0.11251(4) 0.0599(3) Uani 1 1 d . . . . .
Cl1B Cl 0.95919(6) 0.3036(2) 0.00749(8) 0.0792(5) Uani 1 1 d . . . . .
Cl2B Cl 0.93949(5) 0.53662(19) 0.14451(9) 0.0881(5) Uani 1 1 d . . . . .
Cl3B Cl 1.02994(5) 0.3085(2) 0.14144(9) 0.0845(5) Uani 1 1 d . . . . .
Cl4B Cl 0.93159(6) 0.1136(2) 0.15977(9) 0.0918(6) Uani 1 1 d . . . . .
N1B N 1.06116(14) 0.3131(5) -0.0056(3) 0.0656(15) Uani 1 1 d . . . . .
H1BA H 1.043674 0.336433 0.024606 0.079 Uiso 1 1 calc R . . . .
H1BB H 1.054630 0.365693 -0.039499 0.079 Uiso 1 1 calc R . . . .
C2B C 1.0592(2) 0.1492(8) -0.0192(5) 0.091(3) Uani 1 1 d . . . . .
H2BA H 1.040571 0.099248 0.009043 0.109 Uiso 1 1 calc R . . . .
H2BB H 1.050261 0.131946 -0.061748 0.109 Uiso 1 1 calc R . . . .
C3B C 1.1010(3) 0.0931(10) -0.0102(6) 0.138(4) Uani 1 1 d . . . . .
H3BA H 1.101044 0.014277 0.021138 0.165 Uiso 1 1 calc R . . . .
H3BB H 1.111028 0.050614 -0.048956 0.165 Uiso 1 1 calc R . . . .
C4B C 1.1260(3) 0.2084(13) 0.0085(7) 0.172(6) Uani 1 1 d . . . . .
H4BA H 1.147725 0.220957 -0.021692 0.207 Uiso 1 1 calc R . . . .
H4BB H 1.138205 0.183283 0.048361 0.207 Uiso 1 1 calc R . . . .
C5B C 1.1034(2) 0.3499(8) 0.0143(4) 0.092(3) Uani 1 1 d . . . . .
H5BA H 1.115001 0.426861 -0.012380 0.111 Uiso 1 1 calc R . . . .
H5BB H 1.103740 0.385514 0.057096 0.111 Uiso 1 1 calc R . . . .
N6B N 0.9630(3) 0.1600(8) 0.2997(3) 0.111(3) Uani 1 1 d . . . . .
H6BA H 0.978424 0.088580 0.316616 0.133 Uiso 1 1 calc R . . . .
H6BB H 0.958320 0.136002 0.259988 0.133 Uiso 1 1 calc R . . . .
C7B C 0.9235(4) 0.1728(16) 0.3345(6) 0.146(5) Uani 1 1 d . . . . .
H7BA H 0.901063 0.135859 0.309359 0.175 Uiso 1 1 calc R . . . .
H7BB H 0.924497 0.116013 0.373132 0.175 Uiso 1 1 calc R . . . .
C8B C 0.9193(4) 0.3250(18) 0.3463(7) 0.184(7) Uani 1 1 d . . . . .
H8BA H 0.897717 0.366466 0.320568 0.221 Uiso 1 1 calc R . . . .
H8BB H 0.912151 0.340762 0.389735 0.221 Uiso 1 1 calc R . . . .
C9B C 0.9556(5) 0.3961(12) 0.3330(8) 0.213(7) Uani 1 1 d . . . . .
H9BA H 0.950119 0.482735 0.306784 0.255 Uiso 1 1 calc R . . . .
H9BB H 0.967384 0.432544 0.371665 0.255 Uiso 1 1 calc R . . . .
C10B C 0.9835(3) 0.3053(13) 0.3035(5) 0.116(3) Uani 1 1 d . . . . .
H10E H 1.008376 0.297825 0.327569 0.139 Uiso 1 1 calc R . . . .
H10F H 0.989846 0.343536 0.262244 0.139 Uiso 1 1 calc R . . . .
Co1C Co 0.71375(3) 0.82141(8) 0.13398(4) 0.0604(2) Uani 1 1 d . . . . .
Cl1C Cl 0.70949(6) 0.8153(2) 0.23894(8) 0.0786(5) Uani 1 1 d . . . . .
Cl2C Cl 0.68983(5) 1.04913(19) 0.10255(8) 0.0864(5) Uani 1 1 d . . . . .
Cl4C Cl 0.68208(6) 0.6244(2) 0.08763(9) 0.0902(5) Uani 1 1 d . . . . .
Cl3C Cl 0.78054(5) 0.82406(18) 0.10529(9) 0.0813(5) Uani 1 1 d . . . . .
N1C N 0.81154(15) 0.8297(6) 0.2521(3) 0.0757(17) Uani 1 1 d . . . . .
H1CA H 0.794183 0.847789 0.221063 0.091 Uiso 1 1 calc R . . . .
H1CB H 0.803974 0.883773 0.285051 0.091 Uiso 1 1 calc R . . . .
C2C C 0.8115(3) 0.6682(8) 0.2677(5) 0.099(3) Uani 1 1 d . . . . .
H2CA H 0.801971 0.652878 0.310091 0.119 Uiso 1 1 calc R . . . .
H2CB H 0.793819 0.613158 0.239492 0.119 Uiso 1 1 calc R . . . .
C3C C 0.8527(3) 0.6183(12) 0.2613(6) 0.145(4) Uani 1 1 d . . . . .
H3CA H 0.855135 0.547455 0.227110 0.174 Uiso 1 1 calc R . . . .
H3CB H 0.861842 0.569568 0.299364 0.174 Uiso 1 1 calc R . . . .
C4C C 0.8766(3) 0.7511(13) 0.2492(7) 0.171(7) Uani 1 1 d . . . . .
H4CA H 0.892344 0.776243 0.286010 0.205 Uiso 1 1 calc R . . . .
H4CB H 0.895473 0.730791 0.215398 0.205 Uiso 1 1 calc R . . . .
C5C C 0.8525(2) 0.8704(10) 0.2334(5) 0.102(3) Uani 1 1 d . . . . .
H5CA H 0.853619 0.888751 0.188830 0.123 Uiso 1 1 calc R . . . .
H5CB H 0.861241 0.960625 0.255064 0.123 Uiso 1 1 calc R . . . .
N6C N 0.7085(3) 0.6545(7) -0.0538(3) 0.112(3) Uani 1 1 d . . . . .
H6CA H 0.704932 0.631059 -0.013811 0.135 Uiso 1 1 calc R . . . .
H6CB H 0.719850 0.576553 -0.073305 0.135 Uiso 1 1 calc R . . . .
C7C C 0.6700(3) 0.6967(16) -0.0832(6) 0.163(6) Uani 1 1 d . . . . .
H7CA H 0.664549 0.631700 -0.118613 0.195 Uiso 1 1 calc R . . . .
H7CB H 0.647870 0.686459 -0.053626 0.195 Uiso 1 1 calc R . . . .
C8C C 0.6732(4) 0.8431(15) -0.1025(7) 0.161(5) Uani 1 1 d . . . . .
H8CA H 0.670416 0.848845 -0.147501 0.193 Uiso 1 1 calc R . . . .
H8CB H 0.651850 0.903254 -0.083707 0.193 Uiso 1 1 calc R . . . .
C9C C 0.7090(4) 0.8942(13) -0.0855(8) 0.226(8) Uani 1 1 d . . . . .
H9CA H 0.705084 0.974362 -0.055331 0.272 Uiso 1 1 calc R . . . .
H9CB H 0.722365 0.937144 -0.121649 0.272 Uiso 1 1 calc R . . . .
C10C C 0.7334(3) 0.7892(14) -0.0603(5) 0.122(3) Uani 1 1 d . . . . .
H10G H 0.743418 0.822009 -0.019958 0.147 Uiso 1 1 calc R . . . .
H10H H 0.756505 0.769905 -0.087359 0.147 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.250(2) . ?
Co1 Cl2 2.2602(19) . ?
Co1 Cl3 2.2856(18) . ?
Co1 Cl4 2.2672(19) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.486(8) . ?
N1 C5 1.497(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.465(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.371(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.430(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C7 1.423(11) . ?
N6 C10 1.441(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.382(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.360(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.358(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
Co1A Cl1A 2.248(2) . ?
Co1A Cl3A 2.2832(18) . ?
Co1A Cl2A 2.254(2) . ?
Co1A Cl4A 2.2651(19) . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
N1A C2A 1.476(9) . ?
N1A C5A 1.492(8) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.455(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.453(14) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.460(14) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
N6A H6AA 0.8900 . ?
N6A H6AB 0.8900 . ?
N6A C7A 1.482(13) . ?
N6A C10A 1.451(9) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.424(14) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.384(15) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.388(13) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
Co1B Cl1B 2.255(2) . ?
Co1B Cl2B 2.2704(19) . ?
Co1B Cl3B 2.2815(19) . ?
Co1B Cl4B 2.2641(19) . ?
N1B H1BA 0.8900 . ?
N1B H1BB 0.8900 . ?
N1B C2B 1.487(8) . ?
N1B C5B 1.488(8) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.474(9) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.373(12) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B C5B 1.466(11) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
N6B H6BA 0.8900 . ?
N6B H6BB 0.8900 . ?
N6B C7B 1.501(13) . ?
N6B C10B 1.459(11) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.383(15) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.381(16) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.375(14) . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
Co1C Cl1C 2.2542(19) . ?
Co1C Cl2C 2.2726(19) . ?
Co1C Cl4C 2.2654(19) . ?
Co1C Cl3C 2.2805(19) . ?
N1C H1CA 0.8900 . ?
N1C H1CB 0.8900 . ?
N1C C2C 1.474(9) . ?
N1C C5C 1.449(9) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C C3C 1.434(11) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.441(13) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C C5C 1.367(12) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
N6C H6CA 0.8900 . ?
N6C H6CB 0.8900 . ?
N6C C7C 1.463(12) . ?
N6C C10C 1.457(11) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C C8C 1.369(14) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C8C C9C 1.311(15) . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C9C C10C 1.344(14) . ?
C10C H10G 0.9700 . ?
C10C H10H 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 114.14(8) . . ?
Cl1 Co1 Cl3 108.16(8) . . ?
Cl1 Co1 Cl4 108.26(8) . . ?
Cl2 Co1 Cl3 108.07(8) . . ?
Cl2 Co1 Cl4 112.27(8) . . ?
Cl4 Co1 Cl3 105.52(8) . . ?
H1A N1 H1B 108.4 . . ?
C2 N1 H1A 110.0 . . ?
C2 N1 H1B 110.0 . . ?
C2 N1 C5 108.6(5) . . ?
C5 N1 H1A 110.0 . . ?
C5 N1 H1B 110.0 . . ?
N1 C2 H2A 110.8 . . ?
N1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 N1 104.7(6) . . ?
C3 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 C2 108.3(7) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.0(8) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N1 C5 H5A 111.1 . . ?
N1 C5 H5B 111.1 . . ?
C4 C5 N1 103.1(6) . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
H6A N6 H6B 108.8 . . ?
C7 N6 H6A 110.6 . . ?
C7 N6 H6B 110.6 . . ?
C7 N6 C10 105.6(7) . . ?
C10 N6 H6A 110.6 . . ?
C10 N6 H6B 110.6 . . ?
N6 C7 H7A 110.2 . . ?
N6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 N6 107.5(9) . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 C7 106.6(9) . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.8(10) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N6 C10 H10A 110.6 . . ?
N6 C10 H10B 110.6 . . ?
C9 C10 N6 105.8(7) . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
Cl1A Co1A Cl3A 109.00(8) . . ?
Cl1A Co1A Cl2A 112.87(8) . . ?
Cl1A Co1A Cl4A 108.12(8) . . ?
Cl2A Co1A Cl3A 109.12(8) . . ?
Cl2A Co1A Cl4A 112.73(9) . . ?
Cl4A Co1A Cl3A 104.63(7) . . ?
H1AA N1A H1AB 108.6 . . ?
C2A N1A H1AA 110.3 . . ?
C2A N1A H1AB 110.3 . . ?
C2A N1A C5A 107.0(6) . . ?
C5A N1A H1AA 110.3 . . ?
C5A N1A H1AB 110.3 . . ?
N1A C2A H2AA 110.7 . . ?
N1A C2A H2AB 110.7 . . ?
H2AA C2A H2AB 108.8 . . ?
C3A C2A N1A 105.2(7) . . ?
C3A C2A H2AA 110.7 . . ?
C3A C2A H2AB 110.7 . . ?
C2A C3A H3AA 110.0 . . ?
C2A C3A H3AB 110.0 . . ?
H3AA C3A H3AB 108.4 . . ?
C4A C3A C2A 108.6(9) . . ?
C4A C3A H3AA 110.0 . . ?
C4A C3A H3AB 110.0 . . ?
C3A C4A H4AA 111.0 . . ?
C3A C4A H4AB 111.0 . . ?
C3A C4A C5A 104.0(8) . . ?
H4AA C4A H4AB 109.0 . . ?
C5A C4A H4AA 111.0 . . ?
C5A C4A H4AB 111.0 . . ?
N1A C5A H5AA 110.8 . . ?
N1A C5A H5AB 110.8 . . ?
C4A C5A N1A 104.9(8) . . ?
C4A C5A H5AA 110.8 . . ?
C4A C5A H5AB 110.8 . . ?
H5AA C5A H5AB 108.8 . . ?
H6AA N6A H6AB 108.6 . . ?
C7A N6A H6AA 110.3 . . ?
C7A N6A H6AB 110.3 . . ?
C10A N6A H6AA 110.3 . . ?
C10A N6A H6AB 110.3 . . ?
C10A N6A C7A 107.0(7) . . ?
N6A C7A H7AA 110.8 . . ?
N6A C7A H7AB 110.8 . . ?
H7AA C7A H7AB 108.9 . . ?
C8A C7A N6A 104.5(9) . . ?
C8A C7A H7AA 110.8 . . ?
C8A C7A H7AB 110.8 . . ?
C7A C8A H8AA 110.3 . . ?
C7A C8A H8AB 110.3 . . ?
H8AA C8A H8AB 108.5 . . ?
C9A C8A C7A 107.3(9) . . ?
C9A C8A H8AA 110.3 . . ?
C9A C8A H8AB 110.3 . . ?
C8A C9A H9AA 109.3 . . ?
C8A C9A H9AB 109.3 . . ?
C8A C9A C10A 111.8(10) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.3 . . ?
C10A C9A H9AB 109.3 . . ?
N6A C10A H10C 110.6 . . ?
N6A C10A H10D 110.6 . . ?
C9A C10A N6A 105.5(8) . . ?
C9A C10A H10C 110.6 . . ?
C9A C10A H10D 110.6 . . ?
H10C C10A H10D 108.8 . . ?
Cl1B Co1B Cl2B 107.56(8) . . ?
Cl1B Co1B Cl3B 109.04(8) . . ?
Cl1B Co1B Cl4B 113.77(8) . . ?
Cl2B Co1B Cl3B 104.51(7) . . ?
Cl4B Co1B Cl2B 113.02(9) . . ?
Cl4B Co1B Cl3B 108.48(8) . . ?
H1BA N1B H1BB 108.4 . . ?
C2B N1B H1BA 110.1 . . ?
C2B N1B H1BB 110.1 . . ?
C2B N1B C5B 108.1(5) . . ?
C5B N1B H1BA 110.1 . . ?
C5B N1B H1BB 110.1 . . ?
N1B C2B H2BA 110.7 . . ?
N1B C2B H2BB 110.7 . . ?
H2BA C2B H2BB 108.8 . . ?
C3B C2B N1B 105.5(6) . . ?
C3B C2B H2BA 110.7 . . ?
C3B C2B H2BB 110.7 . . ?
C2B C3B H3BA 109.6 . . ?
C2B C3B H3BB 109.6 . . ?
H3BA C3B H3BB 108.2 . . ?
C4B C3B C2B 110.1(7) . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
C3B C4B H4BA 109.4 . . ?
C3B C4B H4BB 109.4 . . ?
C3B C4B C5B 111.2(7) . . ?
H4BA C4B H4BB 108.0 . . ?
C5B C4B H4BA 109.4 . . ?
C5B C4B H4BB 109.4 . . ?
N1B C5B H5BA 110.7 . . ?
N1B C5B H5BB 110.7 . . ?
C4B C5B N1B 105.1(6) . . ?
C4B C5B H5BA 110.7 . . ?
C4B C5B H5BB 110.7 . . ?
H5BA C5B H5BB 108.8 . . ?
H6BA N6B H6BB 108.5 . . ?
C7B N6B H6BA 110.2 . . ?
C7B N6B H6BB 110.2 . . ?
C10B N6B H6BA 110.2 . . ?
C10B N6B H6BB 110.2 . . ?
C10B N6B C7B 107.7(7) . . ?
N6B C7B H7BA 110.8 . . ?
N6B C7B H7BB 110.8 . . ?
H7BA C7B H7BB 108.9 . . ?
C8B C7B N6B 104.6(8) . . ?
C8B C7B H7BA 110.8 . . ?
C8B C7B H7BB 110.8 . . ?
C7B C8B H8BA 109.9 . . ?
C7B C8B H8BB 109.9 . . ?
H8BA C8B H8BB 108.3 . . ?
C9B C8B C7B 108.8(9) . . ?
C9B C8B H8BA 109.9 . . ?
C9B C8B H8BB 109.9 . . ?
C8B C9B H9BA 108.8 . . ?
C8B C9B H9BB 108.8 . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B C8B 113.8(10) . . ?
C10B C9B H9BA 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
N6B C10B H10E 111.0 . . ?
N6B C10B H10F 111.0 . . ?
C9B C10B N6B 103.7(8) . . ?
C9B C10B H10E 111.0 . . ?
C9B C10B H10F 111.0 . . ?
H10E C10B H10F 109.0 . . ?
Cl1C Co1C Cl2C 107.19(7) . . ?
Cl1C Co1C Cl4C 112.96(8) . . ?
Cl1C Co1C Cl3C 109.23(8) . . ?
Cl2C Co1C Cl3C 104.11(7) . . ?
Cl4C Co1C Cl2C 113.51(8) . . ?
Cl4C Co1C Cl3C 109.40(8) . . ?
H1CA N1C H1CB 108.4 . . ?
C2C N1C H1CA 110.1 . . ?
C2C N1C H1CB 110.1 . . ?
C5C N1C H1CA 110.1 . . ?
C5C N1C H1CB 110.1 . . ?
C5C N1C C2C 107.9(6) . . ?
N1C C2C H2CA 110.5 . . ?
N1C C2C H2CB 110.5 . . ?
H2CA C2C H2CB 108.7 . . ?
C3C C2C N1C 106.1(7) . . ?
C3C C2C H2CA 110.5 . . ?
C3C C2C H2CB 110.5 . . ?
C2C C3C H3CA 110.5 . . ?
C2C C3C H3CB 110.5 . . ?
C2C C3C C4C 106.2(8) . . ?
H3CA C3C H3CB 108.7 . . ?
C4C C3C H3CA 110.5 . . ?
C4C C3C H3CB 110.5 . . ?
C3C C4C H4CA 109.4 . . ?
C3C C4C H4CB 109.4 . . ?
H4CA C4C H4CB 108.0 . . ?
C5C C4C C3C 111.3(8) . . ?
C5C C4C H4CA 109.4 . . ?
C5C C4C H4CB 109.4 . . ?
N1C C5C H5CA 110.5 . . ?
N1C C5C H5CB 110.5 . . ?
C4C C5C N1C 106.1(8) . . ?
C4C C5C H5CA 110.5 . . ?
C4C C5C H5CB 110.5 . . ?
H5CA C5C H5CB 108.7 . . ?
H6CA N6C H6CB 109.0 . . ?
C7C N6C H6CA 111.1 . . ?
C7C N6C H6CB 111.1 . . ?
C10C N6C H6CA 111.1 . . ?
C10C N6C H6CB 111.1 . . ?
C10C N6C C7C 103.5(7) . . ?
N6C C7C H7CA 110.1 . . ?
N6C C7C H7CB 110.1 . . ?
H7CA C7C H7CB 108.4 . . ?
C8C C7C N6C 107.9(8) . . ?
C8C C7C H7CA 110.1 . . ?
C8C C7C H7CB 110.1 . . ?
C7C C8C H8CA 110.0 . . ?
C7C C8C H8CB 110.0 . . ?
H8CA C8C H8CB 108.4 . . ?
C9C C8C C7C 108.3(10) . . ?
C9C C8C H8CA 110.0 . . ?
C9C C8C H8CB 110.0 . . ?
C8C C9C H9CA 108.7 . . ?
C8C C9C H9CB 108.7 . . ?
C8C C9C C10C 114.0(11) . . ?
H9CA C9C H9CB 107.6 . . ?
C10C C9C H9CA 108.7 . . ?
C10C C9C H9CB 108.7 . . ?
N6C C10C H10G 110.6 . . ?
N6C C10C H10H 110.6 . . ?
C9C C10C N6C 105.8(8) . . ?
C9C C10C H10G 110.6 . . ?
C9C C10C H10H 110.6 . . ?
H10G C10C H10H 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl1 0.89 2.85 3.394(5) 120.6 .
N1 H1A Cl3 0.89 2.53 3.309(6) 146.0 .
N1 H1B Cl2C 0.89 2.41 3.247(6) 157.9 1_545
N6 H6A Cl2 0.89 2.32 3.195(7) 168.1 .
N6 H6B Cl2C 0.89 2.84 3.571(8) 140.6 4_576
N6 H6B Cl3C 0.89 2.65 3.352(6) 136.7 4_576
N1A H1AA Cl1A 0.89 2.83 3.342(6) 118.1 .
N1A H1AA Cl3A 0.89 2.48 3.275(7) 148.2 .
N1A H1AB Cl4A 0.89 2.48 3.293(7) 151.7 3_676
C4A H4AB Cl2C 0.97 2.83 3.655(11) 143.4 2_645
N6A H6AA Cl3A 0.89 2.59 3.315(6) 138.7 2_645
N6A H6AB Cl2A 0.89 2.29 3.175(8) 172.7 .
N1B H1BA Cl1B 0.89 2.82 3.365(5) 121.2 .
N1B H1BA Cl3B 0.89 2.56 3.314(7) 143.5 .
N1B H1BB Cl2B 0.89 2.42 3.263(6) 158.2 3_765
N6B H6BA Cl2B 0.89 2.86 3.593(8) 140.5 2_745
N6B H6BA Cl3B 0.89 2.66 3.377(7) 138.2 2_745
N6B H6BB Cl4B 0.89 2.33 3.197(8) 165.1 .
C10B H10F Cl3B 0.97 2.92 3.795(11) 150.2 .
N1C H1CA Cl1C 0.89 2.83 3.369(5) 120.8 .
N1C H1CA Cl3C 0.89 2.53 3.306(7) 146.1 .
N1C H1CB Cl4 0.89 2.47 3.285(7) 152.4 1_565
C4C H4CB Cl2B 0.97 2.72 3.597(11) 151.2 .
N6C H6CA Cl4C 0.89 2.30 3.165(7) 163.6 .
N6C H6CB Cl3 0.89 2.47 3.280(6) 152.1 4_565

_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 1.053
_oxdiff_exptl_absorpt_empirical_full_min 0.923
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6015(10)
2 0.3985(10)

####################################################################### 
# 
# 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_pyrrcocl_350a
_database_code_depnum_ccdc_archive 'CCDC 2082869'
loop_
_audit_author_name
_audit_author_address
'Vasyl Kinzhybalo'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_pyrrcocl_350a       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        23% Check
RESPONSE: High-temperature phase with extensive motion of the cation
;
_vrf_PLAT316_pyrrcocl_350a       
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C10 Check
RESPONSE: Bond shortening is ostensible and arises from high thermal ellipsoids of cation's atoms
;
# Added during the CSD deposition process: Tuesday 11 May 2021 02:46 AM
# end Validation Reply Form

_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Co, 2(C4 H10 N)'
_chemical_formula_sum            'C8 H20 Cl4 Co N2'
_chemical_formula_weight         344.99
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 N8 Cl16 Co4 '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   11.643(5)
_cell_length_b                   16.262(6)
_cell_length_c                   8.420(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1594.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    828
_cell_measurement_temperature    350.01(10)
_cell_measurement_theta_max      17.7340
_cell_measurement_theta_min      2.8130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0832
0 1 0 0.0502
1 0 0 0.1099
-1 0 0 0.0476
0 0 1 0.2434
0 0 -1 0.2434
14 0 -6 0.1262
14 0 6 0.1679
-10 18 -1 0.0610
-10 18 2 0.0733

_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0004 -1.0005 0.0013 0.0314 0.0303 0.0012
0.0004 1.0005 -0.0013 -0.0314 -0.0303 -0.0012
1.0010 -0.0016 0.0009 -0.0422 0.0439 -0.0043
-1.0010 0.0016 -0.0009 0.0422 -0.0439 0.0043
0.0004 0.0025 1.0012 -0.0058 0.0029 0.0841
-0.0004 -0.0025 -1.0012 0.0058 -0.0029 -0.0841
13.7703 0.1212 -6.4603 -0.5474 0.5803 -0.6030
14.2835 -0.4085 5.8383 -0.6226 0.6551 0.4280
-10.0312 17.9228 -1.4749 -0.1309 -0.9865 -0.0985
-10.2518 17.5159 1.9176 -0.1282 -0.9738 0.1878

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7562
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.311
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      350.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_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  77.00   1.00   80.00    --   12.43  57.00-120.00   83
  2  ω    -44.00  38.00   1.00   80.00    --   12.43 -77.00 120.00   82
  3  ω     28.00  63.00   1.00   80.00    --   12.43  57.00 120.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0421527000
_diffrn_orient_matrix_UB_12      -0.0313671000
_diffrn_orient_matrix_UB_13      -0.0057099000
_diffrn_orient_matrix_UB_21      0.0437923000
_diffrn_orient_matrix_UB_22      -0.0302878000
_diffrn_orient_matrix_UB_23      0.0029532000
_diffrn_orient_matrix_UB_31      -0.0043883000
_diffrn_orient_matrix_UB_32      -0.0010418000
_diffrn_orient_matrix_UB_33      0.0839712000
_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         0.712
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.722
_reflns_number_gt                824
_reflns_number_total             3537
_reflns_odcompleteness_completeness 99.84
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.241
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.54(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.2652
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      0.955
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.4260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C3 \\sim C4 \\sim C2 \\sim C5: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), N1(H1A,H1B), C2(H2A,H2B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), N6(H6A,H6B)
;
_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 0.2608(2) 0.56844(14) 0.4275(6) 0.1964(18) Uani 1 1 d . . . . .
Cl3 Cl 0.2081(9) 0.4361(4) 0.416(3) 0.312(5) Uani 1 1 d . . . . .
Cl1 Cl 0.4541(5) 0.5748(4) 0.4391(17) 0.236(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1907(14) 0.6279(9) 0.215(3) 0.353(8) Uani 1 1 d . . . . .
Cl4 Cl 0.1980(14) 0.6297(10) 0.656(2) 0.343(8) Uani 1 1 d . . . . .
C3 C 0.537(4) 0.287(2) 0.327(5) 0.296(15) Uani 1 1 d . U . . .
H3A H 0.499862 0.269024 0.230144 0.355 Uiso 1 1 calc R . . . .
H3B H 0.618058 0.272143 0.319067 0.355 Uiso 1 1 calc R . . . .
C4 C 0.491(3) 0.2460(18) 0.451(4) 0.264(13) Uani 1 1 d . U . . .
H4A H 0.425596 0.213723 0.415601 0.317 Uiso 1 1 calc R . . . .
H4B H 0.546938 0.208979 0.497188 0.317 Uiso 1 1 calc R . . . .
C5 C 0.458(3) 0.299(2) 0.556(5) 0.249(12) Uani 1 1 d . U . . .
H5A H 0.479006 0.280756 0.661430 0.299 Uiso 1 1 calc R . . . .
H5B H 0.375493 0.306327 0.551214 0.299 Uiso 1 1 calc R . . . .
N1 N 0.515(3) 0.3722(19) 0.517(3) 0.273(11) Uani 1 1 d . U . . .
H1A H 0.584123 0.372955 0.561977 0.328 Uiso 1 1 calc R . . . .
H1B H 0.475217 0.414993 0.553154 0.328 Uiso 1 1 calc R . . . .
C2 C 0.527(4) 0.3782(15) 0.342(4) 0.239(11) Uani 1 1 d . U . . .
H2A H 0.595342 0.407504 0.308558 0.287 Uiso 1 1 calc R . . . .
H2B H 0.459299 0.400296 0.289934 0.287 Uiso 1 1 calc R . . . .
C7 C -0.135(4) 0.657(2) 0.374(6) 0.313(16) Uani 1 1 d . U . . .
H7A H -0.076649 0.695388 0.410302 0.375 Uiso 1 1 calc R . . . .
H7B H -0.169723 0.679527 0.278751 0.375 Uiso 1 1 calc R . . . .
C8 C -0.214(4) 0.648(3) 0.486(8) 0.318(17) Uani 1 1 d . U . . .
H8A H -0.187222 0.667733 0.587623 0.382 Uiso 1 1 calc R . . . .
H8B H -0.284539 0.676489 0.457997 0.382 Uiso 1 1 calc R . . . .
C9 C -0.231(4) 0.569(3) 0.490(6) 0.306(17) Uani 1 1 d . U . . .
H9A H -0.294426 0.554050 0.420974 0.367 Uiso 1 1 calc R . . . .
H9B H -0.248895 0.551470 0.597010 0.367 Uiso 1 1 calc R . . . .
C10 C -0.137(4) 0.534(2) 0.441(8) 0.301(14) Uani 1 1 d . U . . .
H10A H -0.154772 0.481740 0.392645 0.361 Uiso 1 1 calc R . . . .
H10B H -0.086927 0.524057 0.531492 0.361 Uiso 1 1 calc R . . . .
N6 N -0.083(3) 0.581(2) 0.338(5) 0.289(13) Uani 1 1 d . U . . .
H6A H -0.097063 0.565104 0.238964 0.347 Uiso 1 1 calc R . . . .
H6B H -0.007771 0.581521 0.355512 0.347 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl3 2.240(6) . ?
Co1 Cl1 2.255(6) . ?
Co1 Cl2 2.194(18) . ?
Co1 Cl4 2.287(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.35(4) . ?
C3 C2 1.50(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.29(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N1 1.40(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.48(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.33(5) . ?
C7 N6 1.41(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.29(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.30(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N6 1.31(4) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?

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
Cl3 Co1 Cl1 108.6(3) . . ?
Cl3 Co1 Cl4 111.5(9) . . ?
Cl1 Co1 Cl4 105.2(6) . . ?
Cl2 Co1 Cl3 106.6(8) . . ?
Cl2 Co1 Cl1 112.7(6) . . ?
Cl2 Co1 Cl4 112.1(5) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C4 C3 C2 113(3) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 109(3) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
C4 C5 N1 106(3) . . ?
H5A C5 H5B 108.7 . . ?
N1 C5 H5A 110.6 . . ?
N1 C5 H5B 110.6 . . ?
C5 N1 H1A 109.8 . . ?
C5 N1 H1B 109.8 . . ?
C5 N1 C2 109(3) . . ?
H1A N1 H1B 108.3 . . ?
C2 N1 H1A 109.8 . . ?
C2 N1 H1B 109.8 . . ?
C3 C2 H2A 113.4 . . ?
C3 C2 H2B 113.4 . . ?
N1 C2 C3 91(3) . . ?
N1 C2 H2A 113.4 . . ?
N1 C2 H2B 113.4 . . ?
H2A C2 H2B 110.7 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C8 C7 N6 110(3) . . ?
N6 C7 H7A 109.6 . . ?
N6 C7 H7B 109.6 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 C7 104(4) . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
C8 C9 C10 107(4) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 N6 111(4) . . ?
H10A C10 H10B 108.0 . . ?
N6 C10 H10A 109.4 . . ?
N6 C10 H10B 109.4 . . ?
C7 N6 H6A 111.9 . . ?
C7 N6 H6B 111.9 . . ?
C10 N6 C7 100(3) . . ?
C10 N6 H6A 111.9 . . ?
C10 N6 H6B 111.9 . . ?
H6A N6 H6B 109.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl1 0.89 2.78 3.43(3) 131.1 .
C2 H2A Cl4 0.97 2.79 3.57(4) 137.2 2_664
C9 H9B Cl3 0.97 2.74 3.60(6) 148.8 2_565
C10 H10A Cl4 0.97 2.74 3.66(6) 158.3 2_564
N6 H6B Cl2 0.89 2.70 3.44(4) 141.0 .

_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 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_pyrrcobra
_database_code_depnum_ccdc_archive 'CCDC 2082870'
loop_
_audit_author_name
_audit_author_address
'Vasyl Kinzhybalo'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT316_pyrrcobra           
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C10 Check
RESPONSE: Bond shortening is ostensible and arises from high thermal ellipsoids of cation's atoms
;
# Added during the CSD deposition process: Tuesday 11 May 2021 02:46 AM
# end Validation Reply Form

_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Co, 2(C4 H10 N)'
_chemical_formula_sum            'C8 H20 Br4 Co N2'
_chemical_formula_weight         522.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H20Br4CoN2
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'

_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                   8.781(3)
_cell_length_b                   11.383(4)
_cell_length_c                   16.979(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.71(3)
_cell_angle_gamma                90
_cell_volume                     1693.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    295.00(16)
_cell_measurement_theta_max      21.6800
_cell_measurement_theta_min      2.4420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.428
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0738
0 -1 -1 0.0524
0 7 -22 0.0864
0 -7 22 0.0923
11 -3 7 0.1436
10 7 -11 0.1286
11 2 -11 0.1439
10 -9 5 0.1307
-12 1 2 0.1301
-10 5 -11 0.1161
-10 -3 14 0.1116
1 -13 13 0.0830
0 13 -13 0.1003
0 4 23 0.0974
0 -4 -23 0.0706

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.126
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.9997 1.0000 -0.0713 -0.0233 -0.0013
0.0002 -0.9997 -1.0000 0.0713 0.0233 0.0013
0.3944 6.6155 -21.8011 -0.1461 0.9851 -0.0906
0.3827 -6.6479 21.6824 0.1448 -0.9776 0.1529
11.3011 -2.9511 7.2902 0.0248 -0.2928 0.9559
9.7980 7.3364 -10.9247 -0.3710 0.6020 0.7071
11.3341 1.9654 -10.5760 -0.0630 0.5048 0.8609
9.9771 -8.5335 4.9622 0.3934 -0.2986 0.8695
-12.3636 0.8111 1.7526 0.0051 -0.1096 -0.9940
-9.8663 4.6208 -11.4465 -0.0852 0.4933 -0.8657
-10.2932 -3.3477 13.5937 0.1046 -0.6443 -0.7576
0.5330 -13.3151 13.2281 0.6402 -0.7499 0.1668
0.4180 13.3397 -13.3084 -0.6464 0.7576 -0.0905
0.4684 3.9499 23.0775 -0.5055 -0.8559 0.1090
0.1279 -4.0304 -23.1378 0.5075 0.8595 -0.0607

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11375
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.433
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00 102.00   1.00   25.00    --   12.31 178.00 -60.00   52
  2  ω    -77.00 -47.00   1.00   25.00    --   12.31 178.00-120.00   30
  3  ω    -28.00  92.00   1.00   25.00    --   12.31  19.00-180.00  120
  4  ω    -42.00  17.00   1.00   25.00    --  -13.41  37.00  90.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0059698000
_diffrn_orient_matrix_UB_12      -0.0597934000
_diffrn_orient_matrix_UB_13      -0.0115496000
_diffrn_orient_matrix_UB_21      0.0042839000
_diffrn_orient_matrix_UB_22      0.0167156000
_diffrn_orient_matrix_UB_23      -0.0400365000
_diffrn_orient_matrix_UB_31      0.0806115000
_diffrn_orient_matrix_UB_32      -0.0053253000
_diffrn_orient_matrix_UB_33      0.0039975000
_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                1890
_reflns_number_total             3971
_reflns_odcompleteness_completeness 99.97
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_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         1.013
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0063(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.021
_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)+(0.0448P)²+4.2424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
2. Others
 Sof(H5BC)=Sof(H5BD)=Sof(H2BC)=Sof(H2BD)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4B)=
 Sof(H4BA)=Sof(H4BB)=1-FVAR(1)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H5AA)=Sof(H5AB)=Sof(H2AA)=Sof(H2AB)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N6(H6A,H6B), C3B(H3BA,H3BB), C5(H5AA,H5AB), C5(H5BC,H5BD),
 C7(H7A,H7B), C10(H10A,H10B), C2(H2AA,H2AB), C2(H2BC,H2BD), C4A(H4AA,H4AB),
 C8(H8A,H8B), C9(H9A,H9B), C3A(H3AA,H3AB), C4B(H4BA,H4BB)
;
_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
Br1 Br 0.21137(9) 0.47138(8) 0.57967(5) 0.0833(3) Uani 1 1 d . . . . .
Br4 Br 0.41570(11) 0.16961(9) 0.63406(7) 0.1074(4) Uani 1 1 d . . . . .
Co1 Co 0.19994(11) 0.26214(10) 0.56759(6) 0.0687(3) Uani 1 1 d . . . . .
Br2 Br -0.03058(11) 0.19313(10) 0.62060(7) 0.1116(4) Uani 1 1 d . . . . .
Br3 Br 0.18428(14) 0.20375(11) 0.43171(6) 0.1210(5) Uani 1 1 d . . . . .
N1 N 0.1761(7) 0.5170(7) 0.3801(4) 0.087(2) Uani 1 1 d . . . . .
H1A H 0.123551 0.579413 0.394487 0.104 Uiso 1 1 calc R . . . .
H1B H 0.162566 0.459399 0.414363 0.104 Uiso 1 1 calc R . . . .
N6 N 0.1914(12) -0.0811(9) 0.5935(11) 0.144(5) Uani 1 1 d . . . . .
H6A H 0.100345 -0.100127 0.571078 0.173 Uiso 1 1 calc R . . . .
H6B H 0.194388 -0.003582 0.600252 0.173 Uiso 1 1 calc R . . . .
C3B C 0.386(2) 0.509(2) 0.3003(11) 0.083(6) Uiso 0.54(4) 1 d . . P A 1
H3BA H 0.415595 0.426722 0.300356 0.100 Uiso 0.54(4) 1 calc R . P A 1
H3BB H 0.469591 0.556366 0.283529 0.100 Uiso 0.54(4) 1 calc R . P A 1
C5 C 0.1212(11) 0.4794(10) 0.2997(5) 0.108(3) Uani 1 1 d . . . . .
H5AA H 0.020567 0.510930 0.285460 0.130 Uiso 0.54(4) 1 calc R . P A 1
H5AB H 0.117517 0.394418 0.295750 0.130 Uiso 0.54(4) 1 calc R . P A 1
H5BC H 0.057795 0.409952 0.302490 0.130 Uiso 0.46(4) 1 calc R . P A 2
H5BD H 0.060917 0.541315 0.273749 0.130 Uiso 0.46(4) 1 calc R . P A 2
C7 C 0.2160(19) -0.1416(19) 0.6715(9) 0.159(6) Uani 1 1 d . . . . .
H7A H 0.242630 -0.086164 0.713572 0.191 Uiso 1 1 calc R . . . .
H7B H 0.126541 -0.185812 0.684434 0.191 Uiso 1 1 calc R . . . .
C10 C 0.300(3) -0.1140(18) 0.5477(9) 0.166(6) Uani 1 1 d . . . . .
H10A H 0.255852 -0.130950 0.495030 0.200 Uiso 1 1 calc R . . . .
H10B H 0.373699 -0.051250 0.543943 0.200 Uiso 1 1 calc R . . . .
C2 C 0.3388(10) 0.5463(10) 0.3797(6) 0.112(3) Uani 1 1 d . . . . .
H2AA H 0.397012 0.504608 0.421365 0.135 Uiso 0.54(4) 1 calc R . P A 1
H2AB H 0.354443 0.630057 0.387185 0.135 Uiso 0.54(4) 1 calc R . P A 1
H2BC H 0.402173 0.482856 0.401350 0.135 Uiso 0.46(4) 1 calc R . P A 2
H2BD H 0.362380 0.617666 0.409282 0.135 Uiso 0.46(4) 1 calc R . P A 2
C4A C 0.2388(18) 0.530(3) 0.2476(10) 0.087(7) Uiso 0.54(4) 1 d . . P A 1
H4AA H 0.221657 0.612775 0.237336 0.105 Uiso 0.54(4) 1 calc R . P A 1
H4AB H 0.240409 0.487934 0.197912 0.105 Uiso 0.54(4) 1 calc R . P A 1
C8 C 0.345(3) -0.2198(12) 0.6566(11) 0.170(7) Uani 1 1 d . . . . .
H8A H 0.435797 -0.196505 0.688353 0.204 Uiso 1 1 calc R . . . .
H8B H 0.320771 -0.300528 0.669148 0.204 Uiso 1 1 calc R . . . .
C9 C 0.368(2) -0.2085(17) 0.5779(16) 0.197(8) Uani 1 1 d . . . . .
H9A H 0.476102 -0.203917 0.570883 0.237 Uiso 1 1 calc R . . . .
H9B H 0.327780 -0.277409 0.550012 0.237 Uiso 1 1 calc R . . . .
C3A C 0.360(3) 0.564(3) 0.2879(14) 0.094(8) Uiso 0.46(4) 1 d . . P A 2
H3AA H 0.465161 0.552878 0.274687 0.113 Uiso 0.46(4) 1 calc R . P A 2
H3AB H 0.323319 0.639953 0.268700 0.113 Uiso 0.46(4) 1 calc R . P A 2
C4B C 0.248(3) 0.455(4) 0.2575(15) 0.105(10) Uiso 0.46(4) 1 d . . P A 2
H4BA H 0.223802 0.457899 0.200957 0.126 Uiso 0.46(4) 1 calc R . P A 2
H4BB H 0.292192 0.379125 0.271628 0.126 Uiso 0.46(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.3921(16) . ?
Br4 Co1 2.3867(15) . ?
Co1 Br2 2.4001(15) . ?
Co1 Br3 2.3963(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C5 1.481(10) . ?
N1 C2 1.468(10) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C7 1.496(17) . ?
N6 C10 1.32(2) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C2 1.497(19) . ?
C3B C4A 1.54(3) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C4A 1.52(2) . ?
C5 C4B 1.39(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.477(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.32(2) . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C2 C3A 1.60(3) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.37(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4B 1.65(5) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?

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
Br1 Co1 Br2 109.00(5) . . ?
Br1 Co1 Br3 110.99(6) . . ?
Br4 Co1 Br1 111.79(5) . . ?
Br4 Co1 Br2 109.95(6) . . ?
Br4 Co1 Br3 109.10(6) . . ?
Br3 Co1 Br2 105.84(6) . . ?
H1A N1 H1B 108.3 . . ?
C5 N1 H1A 110.0 . . ?
C5 N1 H1B 110.0 . . ?
C2 N1 H1A 110.0 . . ?
C2 N1 H1B 110.0 . . ?
C2 N1 C5 108.7(7) . . ?
H6A N6 H6B 108.3 . . ?
C7 N6 H6A 109.9 . . ?
C7 N6 H6B 109.9 . . ?
C10 N6 H6A 109.9 . . ?
C10 N6 H6B 109.9 . . ?
C10 N6 C7 108.8(12) . . ?
H3BA C3B H3BB 109.2 . . ?
C2 C3B H3BA 111.4 . . ?
C2 C3B H3BB 111.4 . . ?
C2 C3B C4A 102.0(15) . . ?
C4A C3B H3BA 111.4 . . ?
C4A C3B H3BB 111.4 . . ?
N1 C5 H5AA 111.0 . . ?
N1 C5 H5AB 111.0 . . ?
N1 C5 H5BC 110.1 . . ?
N1 C5 H5BD 110.1 . . ?
N1 C5 C4A 103.6(9) . . ?
H5AA C5 H5AB 109.0 . . ?
H5BC C5 H5BD 108.4 . . ?
C4A C5 H5AA 111.0 . . ?
C4A C5 H5AB 111.0 . . ?
C4B C5 N1 108.0(11) . . ?
C4B C5 H5BC 110.1 . . ?
C4B C5 H5BD 110.1 . . ?
N6 C7 H7A 111.5 . . ?
N6 C7 H7B 111.5 . . ?
H7A C7 H7B 109.4 . . ?
C8 C7 N6 101.2(10) . . ?
C8 C7 H7A 111.5 . . ?
C8 C7 H7B 111.5 . . ?
N6 C10 H10A 109.9 . . ?
N6 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 N6 109.0(15) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
N1 C2 C3B 105.4(9) . . ?
N1 C2 H2AA 110.7 . . ?
N1 C2 H2AB 110.7 . . ?
N1 C2 H2BC 111.3 . . ?
N1 C2 H2BD 111.3 . . ?
N1 C2 C3A 102.1(10) . . ?
C3B C2 H2AA 110.7 . . ?
C3B C2 H2AB 110.7 . . ?
H2AA C2 H2AB 108.8 . . ?
H2BC C2 H2BD 109.2 . . ?
C3A C2 H2BC 111.3 . . ?
C3A C2 H2BD 111.3 . . ?
C3B C4A H4AA 111.7 . . ?
C3B C4A H4AB 111.7 . . ?
C5 C4A C3B 100.3(17) . . ?
C5 C4A H4AA 111.7 . . ?
C5 C4A H4AB 111.7 . . ?
H4AA C4A H4AB 109.5 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 C7 105.7(12) . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
C10 C9 C8 111.6(15) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C2 C3A H3AA 112.6 . . ?
C2 C3A H3AB 112.6 . . ?
C2 C3A C4B 96(2) . . ?
H3AA C3A H3AB 110.1 . . ?
C4B C3A H3AA 112.6 . . ?
C4B C3A H3AB 112.6 . . ?
C5 C4B C3A 100(2) . . ?
C5 C4B H4BA 111.8 . . ?
C5 C4B H4BB 111.8 . . ?
C3A C4B H4BA 111.8 . . ?
C3A C4B H4BB 111.8 . . ?
H4BA C4B H4BB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Br2 0.89 2.72 3.538(8) 153.0 3_566
N1 H1B Br1 0.89 2.82 3.423(6) 126.8 .
N1 H1B Br3 0.89 2.93 3.672(8) 141.9 .
N6 H6A Br3 0.89 2.76 3.583(11) 154.0 3_556
N6 H6B Br4 0.89 2.80 3.510(11) 137.6 .
C10 H10A Br2 0.97 2.79 3.700(14) 157.2 3_556
C10 H10B Br4 0.97 2.95 3.663(18) 130.9 .
C9 H9A Br3 0.97 2.99 3.950(18) 173.1 3_656
C9 H9B Br1 0.97 3.09 3.89(2) 141.4 1_545

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
N1 C5 C4A C3B 39(2) . . . . ?
N1 C5 C4B C3A -41(3) . . . . ?
N1 C2 C3A C4B -39(3) . . . . ?
N6 C7 C8 C9 -6.4(19) . . . . ?
N6 C10 C9 C8 -21(2) . . . . ?
C5 N1 C2 C3B -8.0(16) . . . . ?
C5 N1 C2 C3A 18.4(17) . . . . ?
C7 N6 C10 C9 16(2) . . . . ?
C7 C8 C9 C10 17(2) . . . . ?
C10 N6 C7 C8 -5.3(16) . . . . ?
C2 N1 C5 C4A -20.1(15) . . . . ?
C2 N1 C5 C4B 16(2) . . . . ?
C2 C3B C4A C5 -44(3) . . . . ?
C2 C3A C4B C5 49(3) . . . . ?
C4A C3B C2 N1 32(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 1.091
_oxdiff_exptl_absorpt_empirical_full_min 0.940
####################################################################### 
# 
# 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_pyrrcobr_400ba
_database_code_depnum_ccdc_archive 'CCDC 2082871'
loop_
_audit_author_name
_audit_author_address
'Vasyl Kinzhybalo'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_pyrrcobr_400ba      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        19% Check
RESPONSE: High-temperature phase with extensive motion of the cation
;
_vrf_PLAT316_pyrrcobr_400ba      
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..         C5 Check
RESPONSE: Bond shortening is ostensible and arises from high thermal ellipsoids of cation's atoms
;
_vrf_PLAT316_pyrrcobr_400ba_2    
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C10 Check
RESPONSE: Bond shortening is ostensible and arises from high thermal ellipsoids of cation's atoms
;
# Added during the CSD deposition process: Tuesday 11 May 2021 02:47 AM
# end Validation Reply Form

_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Co, 2(C4 H10 N)'
_chemical_formula_sum            'C8 H20 Br4 Co N2'
_chemical_formula_weight         522.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H20Br4CoN2
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   11.999(5)
_cell_length_b                   16.686(6)
_cell_length_c                   8.728(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1747.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1663
_cell_measurement_temperature    399.9(3)
_cell_measurement_theta_max      17.8970
_cell_measurement_theta_min      2.6480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.107
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0758
-1 -1 0 0.0427
0 1 0 0.0591
0 -1 0 0.0538
-3 0 5 0.1398
3 0 -5 0.1398
5 -4 0 0.0624
-5 4 0 0.0600
8 11 9 0.1217

_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.113
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9985 0.9995 -0.0007 -0.0442 0.0569 0.0097
-0.9985 -0.9995 0.0007 0.0442 -0.0569 -0.0097
-0.0003 0.9996 -0.0007 -0.0338 0.0011 0.0258
0.0003 -0.9996 0.0007 0.0338 -0.0011 -0.0258
-3.0031 0.0053 4.9963 0.2674 -0.0364 0.3514
3.0031 -0.0053 -4.9963 -0.2674 0.0364 -0.3514
4.9949 -3.9988 0.0024 0.0829 0.2748 -0.1835
-4.9949 3.9988 -0.0024 -0.0829 -0.2748 0.1835
7.8049 10.8671 9.3158 -0.0079 0.6939 0.7200

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      399.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  88.00   1.00   90.00    --   12.31  57.00 150.00  107
  2  ω     32.00 102.00   1.00   90.00    --   12.31-178.00  60.00   70
  3  ω     35.00 104.00   1.00   90.00    --   12.31 178.00-150.00   69
  4  ω    -17.00   8.00   1.00   90.00    --   12.31  37.00 -90.00   25
  5  ω    -95.00  21.00   1.00   90.00    --  -13.41 -77.00 -30.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104432000
_diffrn_orient_matrix_UB_12      -0.0337501000
_diffrn_orient_matrix_UB_13      0.0472747000
_diffrn_orient_matrix_UB_21      0.0559092000
_diffrn_orient_matrix_UB_22      0.0011401000
_diffrn_orient_matrix_UB_23      0.0263140000
_diffrn_orient_matrix_UB_31      -0.0160801000
_diffrn_orient_matrix_UB_32      0.0258288000
_diffrn_orient_matrix_UB_33      0.0606347000
_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         0.842
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                772
_reflns_number_total             4107
_reflns_odcompleteness_completeness 99.90
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.307
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.56(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.3237
_refine_ls_R_factor_gt           0.0807
_refine_ls_restrained_S_all      0.815
_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)+(0.1231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), N6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_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 0.2562(2) 0.57034(15) 0.4916(12) 0.1932(16) Uani 1 1 d . U . . .
Br1 Br 0.4537(2) 0.57878(15) 0.4870(9) 0.2427(15) Uani 1 1 d . U . . .
Br3 Br 0.1973(4) 0.43384(18) 0.4843(15) 0.322(3) Uani 1 1 d . U . . .
Br2 Br 0.1835(6) 0.6302(4) 0.2647(7) 0.318(5) Uani 1 1 d . U . . .
Br4 Br 0.1865(6) 0.6334(4) 0.7103(8) 0.317(5) Uani 1 1 d . U . . .
N1 N 0.506(4) 0.367(2) 0.585(4) 0.269(14) Uani 1 1 d . U . . .
H1A H 0.565046 0.373501 0.646601 0.323 Uiso 1 1 calc R . . . .
H1B H 0.458009 0.405769 0.608319 0.323 Uiso 1 1 calc R . . . .
C2 C 0.545(5) 0.381(2) 0.422(4) 0.234(14) Uani 1 1 d . U . . .
H2A H 0.615231 0.409218 0.413923 0.281 Uiso 1 1 calc R . . . .
H2B H 0.488957 0.404107 0.355856 0.281 Uiso 1 1 calc R . . . .
C3 C 0.557(4) 0.286(2) 0.404(5) 0.323(17) Uani 1 1 d . U . . .
H3A H 0.535771 0.269220 0.301801 0.388 Uiso 1 1 calc R . . . .
H3B H 0.632948 0.269210 0.423475 0.388 Uiso 1 1 calc R . . . .
C4 C 0.487(4) 0.2544(19) 0.510(7) 0.317(15) Uani 1 1 d . U . . .
H4A H 0.419001 0.237867 0.458499 0.380 Uiso 1 1 calc R . . . .
H4B H 0.521315 0.206856 0.552657 0.380 Uiso 1 1 calc R . . . .
C5 C 0.462(4) 0.301(2) 0.618(5) 0.259(15) Uani 1 1 d . U . . .
H5A H 0.381685 0.307116 0.625308 0.311 Uiso 1 1 calc R . . . .
H5B H 0.490177 0.281114 0.714223 0.311 Uiso 1 1 calc R . . . .
N6 N -0.082(3) 0.581(2) 0.408(5) 0.329(18) Uani 1 1 d . U . . .
H6A H -0.099634 0.567453 0.312764 0.395 Uiso 1 1 calc R . . . .
H6B H -0.008181 0.579804 0.419720 0.395 Uiso 1 1 calc R . . . .
C7 C -0.130(3) 0.661(2) 0.453(7) 0.346(19) Uani 1 1 d . U . . .
H7A H -0.075554 0.693396 0.506283 0.416 Uiso 1 1 calc R . . . .
H7B H -0.155803 0.690075 0.363222 0.416 Uiso 1 1 calc R . . . .
C8 C -0.219(3) 0.643(2) 0.548(8) 0.36(2) Uani 1 1 d . U . . .
H8A H -0.200462 0.655850 0.653644 0.427 Uiso 1 1 calc R . . . .
H8B H -0.284261 0.673424 0.518925 0.427 Uiso 1 1 calc R . . . .
C9 C -0.238(4) 0.567(3) 0.535(10) 0.38(2) Uani 1 1 d . U . . .
H9A H -0.287690 0.556410 0.449645 0.460 Uiso 1 1 calc R . . . .
H9B H -0.269859 0.545353 0.627937 0.460 Uiso 1 1 calc R . . . .
C10 C -0.132(5) 0.537(3) 0.508(11) 0.368(19) Uani 1 1 d . U . . .
H10A H -0.089763 0.536286 0.602652 0.441 Uiso 1 1 calc R . . . .
H10B H -0.137395 0.482412 0.470231 0.441 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Br1 2.374(4) . ?
Co1 Br3 2.386(4) . ?
Co1 Br2 2.384(12) . ?
Co1 Br4 2.334(12) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.52(4) . ?
N1 C5 1.25(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.59(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.35(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.26(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C7 1.51(4) . ?
N6 C10 1.29(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.38(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.29(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.39(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
Br1 Co1 Br3 110.60(16) . . ?
Br1 Co1 Br2 109.1(4) . . ?
Br2 Co1 Br3 105.6(4) . . ?
Br4 Co1 Br1 110.1(4) . . ?
Br4 Co1 Br3 110.2(4) . . ?
Br4 Co1 Br2 111.1(2) . . ?
H1A N1 H1B 107.1 . . ?
C2 N1 H1A 107.8 . . ?
C2 N1 H1B 107.8 . . ?
C5 N1 H1A 107.8 . . ?
C5 N1 H1B 107.8 . . ?
C5 N1 C2 118(4) . . ?
N1 C2 H2A 113.9 . . ?
N1 C2 H2B 113.9 . . ?
N1 C2 C3 88(3) . . ?
H2A C2 H2B 111.1 . . ?
C3 C2 H2A 113.9 . . ?
C3 C2 H2B 113.9 . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 C2 105(3) . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114(3) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
N1 C5 C4 106(4) . . ?
N1 C5 H5A 110.5 . . ?
N1 C5 H5B 110.5 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
H6A N6 H6B 109.7 . . ?
C7 N6 H6A 112.0 . . ?
C7 N6 H6B 112.0 . . ?
C10 N6 H6A 112.0 . . ?
C10 N6 H6B 112.0 . . ?
C10 N6 C7 99(4) . . ?
N6 C7 H7A 110.8 . . ?
N6 C7 H7B 110.8 . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 N6 105(3) . . ?
C8 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 C7 107(4) . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C8 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C8 C9 C10 102(4) . . ?
H9A C9 H9B 109.2 . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
N6 C10 C9 109(6) . . ?
N6 C10 H10A 109.8 . . ?
N6 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Br1 0.89 3.08 3.69(4) 127.8 .
C2 H2A Br4 0.97 3.05 3.72(5) 127.0 2_664
N6 H6B Br2 0.89 2.80 3.52(3) 139.1 .
C9 H9B Br3 0.97 3.25 3.95(9) 131.0 2_565

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
N1 C2 C3 C4 24(6) . . . . ?
C2 N1 C5 C4 16(7) . . . . ?
C2 C3 C4 C5 -21(8) . . . . ?
C3 C4 C5 N1 4(8) . . . . ?
C5 N1 C2 C3 -25(6) . . . . ?
N6 C7 C8 C9 -13(7) . . . . ?
C7 N6 C10 C9 34(7) . . . . ?
C7 C8 C9 C10 33(8) . . . . ?
C8 C9 C10 N6 -45(9) . . . . ?
C10 N6 C7 C8 -13(7) . . . . ?

_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 4.580
_oxdiff_exptl_absorpt_empirical_full_min 0.598
