# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

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

data_Co1at200K
_database_code_depnum_ccdc_archive 'CCDC 1913692'
loop_
_audit_author_name
_audit_author_address
'Raul Castaneda'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
lcast029@uottawa.ca
'Bulat.Gabidullin@uottawa.ca '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Co N10'
_chemical_formula_sum            'C24 H20 Co N10'
_chemical_formula_weight         507.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.7384(9)
_cell_length_b                   16.591(2)
_cell_length_c                   8.8849(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.599(6)
_cell_angle_gamma                90
_cell_volume                     1121.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0449 before and 0.0386 after correction. The Ratio of minimum to maximum transmission is 0.9236. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_recrystallization_method 'From DMF'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.046
_diffrn_reflns_theta_min         2.455
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3271
_reflns_number_total             4080
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.056
_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)+(0.0406P)²+0.4599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 N4-H4 \\sim N2-H2A
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C4(H4A), C2(H2), C11(H11), C12(H12), C1(H1), C3(H3)
;
_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 0.500000 0.000000 0.500000 0.02272(7) Uani 1 2 d S T P . .
N4 N 0.28640(15) -0.02127(7) 0.37286(13) 0.0275(2) Uani 1 1 d D . . . .
H4 H 0.198(2) 0.0093(10) 0.367(2) 0.041 Uiso 1 1 d DR . . . .
C8 C 0.06169(16) -0.08118(8) 0.17980(14) 0.0287(2) Uani 1 1 d . . . . .
N5 N -0.04978(16) -0.02662(8) 0.21805(15) 0.0358(2) Uani 1 1 d . . . . .
N1 N 0.79360(16) -0.20994(7) 0.34356(14) 0.0346(2) Uani 1 1 d . . . . .
C10 C -0.1534(2) -0.13124(12) -0.02659(18) 0.0443(4) Uani 1 1 d . . . . .
H10 H -0.188529 -0.166716 -0.110578 0.053 Uiso 1 1 calc R . . . .
N3 N 0.34737(14) -0.14152(7) 0.24780(12) 0.0292(2) Uani 1 1 d . . . . .
C6 C 0.51458(16) -0.14331(7) 0.32158(13) 0.0256(2) Uani 1 1 d . . . . .
C5 C 0.62293(17) -0.21155(7) 0.27946(13) 0.0273(2) Uani 1 1 d . . . . .
C9 C 0.01563(19) -0.13468(10) 0.05853(17) 0.0371(3) Uani 1 1 d . . . . .
H9 H 0.098187 -0.172749 0.034543 0.045 Uiso 1 1 calc R . . . .
C7 C 0.24334(16) -0.08064(7) 0.27430(14) 0.0265(2) Uani 1 1 d . . . . .
C4 C 0.5492(2) -0.27133(8) 0.17819(15) 0.0341(3) Uani 1 1 d . . . . .
H4A H 0.426966 -0.271234 0.136500 0.041 Uiso 1 1 calc R . . . .
C2 C 0.8342(2) -0.32894(9) 0.20173(19) 0.0437(4) Uani 1 1 d . . . . .
H2 H 0.912008 -0.368615 0.175420 0.052 Uiso 1 1 calc R . . . .
C11 C -0.2695(2) -0.07568(11) 0.01242(18) 0.0428(3) Uani 1 1 d . . . . .
H11 H -0.386355 -0.072307 -0.043484 0.051 Uiso 1 1 calc R . . . .
C12 C -0.21235(19) -0.02477(10) 0.1349(2) 0.0415(3) Uani 1 1 d . . . . .
H12 H -0.292998 0.013546 0.161348 0.050 Uiso 1 1 calc R . . . .
C1 C 0.8962(2) -0.26774(10) 0.30376(19) 0.0424(3) Uani 1 1 d . . . . .
H1 H 1.017790 -0.266957 0.347496 0.051 Uiso 1 1 calc R . . . .
C3 C 0.6582(2) -0.33111(9) 0.13946(18) 0.0419(3) Uani 1 1 d . . . . .
H3 H 0.611812 -0.372969 0.070829 0.050 Uiso 1 1 calc R . . . .
N2 N 0.59237(14) -0.09054(6) 0.42323(12) 0.0267(2) Uani 1 1 d D . . . .
H2A H 0.701(2) -0.1044(11) 0.449(2) 0.040 Uiso 1 1 d DR . . . .


_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 N4 1.8563(11) 3_656 ?
Co1 N4 1.8563(11) . ?
Co1 N2 1.8471(11) 3_656 ?
Co1 N2 1.8472(11) . ?
N4 C7 1.3194(16) . ?
C8 N5 1.3367(18) . ?
C8 C9 1.3909(18) . ?
C8 C7 1.4989(17) . ?
N5 C12 1.3368(19) . ?
N1 C5 1.3389(17) . ?
N1 C1 1.3334(18) . ?
C10 C9 1.387(2) . ?
C10 C11 1.375(2) . ?
N3 C6 1.3390(16) . ?
N3 C7 1.3393(16) . ?
C6 C5 1.4968(17) . ?
C6 N2 1.3208(15) . ?
C5 C4 1.3894(18) . ?
C4 C3 1.386(2) . ?
C2 C1 1.387(2) . ?
C2 C3 1.373(2) . ?
C11 C12 1.385(2) . ?

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
N4 Co1 N4 180.0 3_656 . ?
N2 Co1 N4 88.99(5) . . ?
N2 Co1 N4 88.99(5) 3_656 3_656 ?
N2 Co1 N4 91.01(5) . 3_656 ?
N2 Co1 N4 91.01(5) 3_656 . ?
N2 Co1 N2 180.0 3_656 . ?
C7 N4 Co1 129.33(9) . . ?
N5 C8 C9 122.94(12) . . ?
N5 C8 C7 115.85(11) . . ?
C9 C8 C7 121.20(12) . . ?
C8 N5 C12 117.44(13) . . ?
C1 N1 C5 117.49(13) . . ?
C11 C10 C9 118.98(14) . . ?
C6 N3 C7 119.25(10) . . ?
N3 C6 C5 115.44(10) . . ?
N2 C6 N3 126.73(11) . . ?
N2 C6 C5 117.81(11) . . ?
N1 C5 C6 115.63(11) . . ?
N1 C5 C4 123.05(12) . . ?
C4 C5 C6 121.31(12) . . ?
C10 C9 C8 118.54(14) . . ?
N4 C7 C8 118.20(11) . . ?
N4 C7 N3 126.38(12) . . ?
N3 C7 C8 115.41(11) . . ?
C3 C4 C5 118.38(14) . . ?
C3 C2 C1 118.74(14) . . ?
C10 C11 C12 118.57(14) . . ?
N5 C12 C11 123.52(15) . . ?
N1 C1 C2 123.29(15) . . ?
C2 C3 C4 119.03(14) . . ?
C6 N2 Co1 129.26(9) . . ?

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

data_Co6at200K
_database_code_depnum_ccdc_archive 'CCDC 1913694'
loop_
_audit_author_name
_audit_author_address
'Raul Castaneda'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
lcast029@uottawa.ca
# start Validation Reply Form
_vrf_PLAT920_Co6at200K           
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       1.01 Degree
RESPONSE: OMIT 0 57 instruction was used, see res file bellow.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cl8 Co6 N28, 2(C H4 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H44 Cl12 Co6 N28 O2'
_chemical_formula_weight         1776.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.7152(9)
_cell_length_b                   13.0215(6)
_cell_length_c                   16.2157(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.262(7)
_cell_angle_gamma                90
_cell_volume                     3217.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15724
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      29.0100
_cell_measurement_theta_min      2.0360
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.057
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.49 142.01   0.50   25.00    --  -15.71  73.83 -79.78  367
  2  ω    -41.49 142.01   0.50   25.00    --  -15.71  73.83  25.22  367
  3  ω    -41.49 142.01   0.50   25.00    --  -15.71  73.83 127.22  367
  4  ω    -41.49 142.01   0.50   25.00    --  -15.71  73.83-130.78  367
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057283000
_diffrn_orient_matrix_UB_12      -0.0147192000
_diffrn_orient_matrix_UB_13      0.0441813000
_diffrn_orient_matrix_UB_21      -0.0220038000
_diffrn_orient_matrix_UB_22      -0.0469398000
_diffrn_orient_matrix_UB_23      -0.0173008000
_diffrn_orient_matrix_UB_31      0.0406480000
_diffrn_orient_matrix_UB_32      -0.0233554000
_diffrn_orient_matrix_UB_33      0.0069806000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6038
_reflns_number_total             8022
_reflns_odcompleteness_completeness 92.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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         1.765
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1019
_refine_ls_restrained_S_all      1.079
_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)+(0.0581P)²+51.8308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2509
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9972(3)
 0.0028(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 Cl1_$1-H1A
 2.37 with sigma of 0.02
 N3-H3 \\sim N5-H5 \\sim N10-H10 \\sim N12-H12
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C32)
5. Others
 Sof(Cl6B)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(Cl6A)=Sof(H32A)=Sof(H32B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C32(H32C,H32D)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C11(H11), C13(H13), C3(H3A), C12(H12A), C9(H9), C2(H2),
 C10(H10A), C8(H8), C19(H19), C1(H1)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
6.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.60105(6) 0.66330(9) 0.52072(8) 0.0311(3) Uani 1 1 d . . . . .
Co1 Co 0.26302(7) 0.61241(10) 0.43896(8) 0.0356(3) Uani 1 1 d . . . . .
Co2 Co -0.07399(7) 0.67812(10) 0.35632(9) 0.0406(3) Uani 1 1 d . . . . .
Cl4 Cl 0.73562(13) 0.58939(18) 0.55870(16) 0.0422(5) Uani 1 1 d . . . . .
Cl3 Cl 0.62216(17) 0.83781(19) 0.52838(16) 0.0504(6) Uani 1 1 d . . . . .
Cl1 Cl -0.0764(2) 0.8545(2) 0.35102(19) 0.0608(7) Uani 1 1 d D . . . .
Cl2 Cl -0.20913(16) 0.6105(3) 0.3192(2) 0.0703(9) Uani 1 1 d . . . . .
N14 N 0.4989(4) 0.6212(6) 0.7178(5) 0.0337(15) Uani 1 1 d . . . . .
N13 N 0.5995(4) 0.6444(5) 0.6511(5) 0.0328(15) Uani 1 1 d . . . . .
N12 N 0.3659(4) 0.6196(6) 0.5477(5) 0.0338(15) Uani 1 1 d D . . . .
H12 H 0.364(5) 0.621(6) 0.599(4) 0.02(2) Uiso 1 1 d D . . . .
N9 N 0.5488(4) 0.6326(6) 0.3775(5) 0.0345(15) Uani 1 1 d . . . . .
N10 N 0.3324(4) 0.6161(6) 0.3719(5) 0.0348(15) Uani 1 1 d D . . . .
H10 H 0.318(6) 0.605(8) 0.317(3) 0.04(3) Uiso 1 1 d D . . . .
N3 N 0.1925(4) 0.6220(6) 0.5068(5) 0.0347(15) Uani 1 1 d D . . . .
H3 H 0.213(4) 0.616(6) 0.563(3) 0.011(17) Uiso 1 1 d D . . . .
N11 N 0.4737(4) 0.6320(5) 0.4884(4) 0.0304(14) Uani 1 1 d . . . . .
N4 N 0.0534(4) 0.6422(5) 0.3877(5) 0.0334(15) Uani 1 1 d . . . . .
N6 N -0.0733(4) 0.6511(6) 0.2284(5) 0.0414(17) Uani 1 1 d . . . . .
N8 N 0.4126(5) 0.6242(6) 0.2503(5) 0.0407(17) Uani 1 1 d . . . . .
N5 N 0.1598(4) 0.6175(6) 0.3310(5) 0.0361(16) Uani 1 1 d D . . . .
H5 H 0.159(5) 0.615(6) 0.279(3) 0.016(19) Uiso 1 1 d D . . . .
N2 N -0.0244(4) 0.6421(6) 0.4968(6) 0.0398(17) Uani 1 1 d . . . . .
N7 N 0.0231(5) 0.6139(6) 0.1594(5) 0.0469(19) Uani 1 1 d . . . . .
O1 O 0.2107(5) 0.5433(6) 0.1832(6) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.176321 0.492906 0.168122 0.093 Uiso 1 1 calc DGR . . . .
C17 C 0.5192(5) 0.6317(6) 0.6486(5) 0.0309(16) Uani 1 1 d . . . . .
N1 N 0.1117(5) 0.6277(7) 0.6248(6) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.4174(5) 0.6258(6) 0.4025(5) 0.0291(16) Uani 1 1 d . . . . .
C5 C 0.1092(5) 0.6350(7) 0.4762(6) 0.0331(17) Uani 1 1 d . . . . .
C4 C 0.0643(5) 0.6355(6) 0.5383(6) 0.0343(17) Uani 1 1 d . . . . .
C7 C 0.0064(5) 0.6326(7) 0.2298(6) 0.0371(19) Uani 1 1 d . . . . .
C18 C 0.6660(5) 0.6483(7) 0.7345(7) 0.043(2) Uani 1 1 d . . . . .
H18 H 0.724156 0.659187 0.740087 0.051 Uiso 1 1 calc R . . . .
C14 C 0.4610(5) 0.6286(6) 0.3373(6) 0.0308(16) Uani 1 1 d . . . . .
C16 C 0.4458(4) 0.6285(6) 0.5563(5) 0.0268(15) Uani 1 1 d . . . . .
C6 C 0.0796(5) 0.6315(7) 0.3209(6) 0.0364(18) Uani 1 1 d . . . . .
C20 C 0.5664(6) 0.6229(7) 0.7993(6) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.554629 0.614079 0.851386 0.052 Uiso 1 1 calc R . . . .
C11 C 0.4556(7) 0.6222(8) 0.1966(6) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.423440 0.620222 0.132847 0.057 Uiso 1 1 calc R . . . .
C13 C 0.5895(6) 0.6278(7) 0.3218(7) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.651800 0.627767 0.346964 0.051 Uiso 1 1 calc R . . . .
C3 C -0.0664(7) 0.6331(7) 0.5515(8) 0.051(3) Uani 1 1 d . . . . .
H3A H -0.128638 0.636009 0.525874 0.061 Uiso 1 1 calc R . . . .
C12 C 0.5458(7) 0.6230(7) 0.2325(6) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.576162 0.620161 0.194330 0.051 Uiso 1 1 calc R . . . .
C9 C -0.1283(6) 0.6321(9) 0.0721(7) 0.053(3) Uani 1 1 d . . . . .
H9 H -0.176338 0.632615 0.014379 0.064 Uiso 1 1 calc R . . . .
C2 C -0.0219(7) 0.6197(8) 0.6435(8) 0.057(3) Uani 1 1 d . . . . .
H2 H -0.051726 0.610567 0.681840 0.068 Uiso 1 1 calc R . . . .
C10 C -0.0438(7) 0.6128(9) 0.0789(7) 0.054(3) Uani 1 1 d . . . . .
H10A H -0.034244 0.598795 0.026143 0.064 Uiso 1 1 calc R . . . .
C8 C -0.1426(7) 0.6506(8) 0.1486(7) 0.054(3) Uani 1 1 d . . . . .
H8 H -0.200138 0.662580 0.144753 0.065 Uiso 1 1 calc R . . . .
C19 C 0.6512(7) 0.6368(8) 0.8110(7) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.697975 0.638440 0.869520 0.060 Uiso 1 1 calc R . . . .
C1 C 0.0668(7) 0.6204(9) 0.6760(9) 0.057(3) Uani 1 1 d . . . . .
H1 H 0.099159 0.615289 0.739621 0.068 Uiso 1 1 calc R . . . .
C21 C 0.1998(12) 0.6015(16) 0.1043(12) 0.110(4) Uani 1 1 d . . . . .
H21A H 0.143431 0.637637 0.081962 0.165 Uiso 1 1 calc GR . . . .
H21B H 0.201024 0.555056 0.057235 0.165 Uiso 1 1 calc GR . . . .
H21C H 0.247548 0.651560 0.119636 0.165 Uiso 1 1 calc GR . . . .
Cl5 Cl 0.2554(6) 0.8661(5) 0.4209(4) 0.162(3) Uani 1 1 d . . . . .
Cl6A Cl 0.4166(5) 0.8895(7) 0.4231(8) 0.110(4) Uani 0.502(10) 1 d . . P A -1
Cl6B Cl 0.3472(8) 0.8627(8) 0.2907(8) 0.125(5) Uani 0.498(10) 1 d . . P A 1
C32 C 0.3082(12) 0.9211(16) 0.3607(12) 0.110(4) Uani 1 1 d . . . . .
H32A H 0.299953 0.996455 0.356658 0.132 Uiso 0.502(10) 1 calc R . P A -1
H32B H 0.286759 0.892177 0.298877 0.132 Uiso 0.502(10) 1 calc R . P A -1
H32C H 0.267964 0.975196 0.323553 0.132 Uiso 0.498(10) 1 calc R . P A 1
H32D H 0.359265 0.957484 0.406249 0.132 Uiso 0.498(10) 1 calc R . P A 1


_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
Co3 Cl4 2.286(2) . ?
Co3 Cl3 2.295(3) . ?
Co3 N13 2.140(7) . ?
Co3 N9 2.157(7) . ?
Co3 N11 2.014(6) . ?
Co1 Cl4 2.628(3) 3_666 ?
Co1 N12 1.893(7) . ?
Co1 N10 1.889(7) . ?
Co1 N3 1.918(7) . ?
Co1 N5 1.888(7) . ?
Co2 Cl1 2.298(3) . ?
Co2 Cl2 2.263(3) . ?
Co2 N4 2.030(6) . ?
Co2 N6 2.108(8) . ?
Co2 N2 2.131(8) . ?
N14 C17 1.306(10) . ?
N14 C20 1.339(11) . ?
N13 C17 1.336(10) . ?
N13 C18 1.353(11) . ?
N12 H12 0.84(4) . ?
N12 C16 1.289(9) . ?
N9 C14 1.340(10) . ?
N9 C13 1.336(11) . ?
N10 H10 0.83(4) . ?
N10 C15 1.304(9) . ?
N3 H3 0.84(4) . ?
N3 C5 1.282(9) . ?
N11 C15 1.325(10) . ?
N11 C16 1.362(10) . ?
N4 C5 1.356(11) . ?
N4 C6 1.333(11) . ?
N6 C7 1.345(11) . ?
N6 C8 1.336(11) . ?
N8 C14 1.308(11) . ?
N8 C11 1.337(12) . ?
N5 H5 0.83(4) . ?
N5 C6 1.293(10) . ?
N2 C4 1.357(10) . ?
N2 C3 1.342(11) . ?
N7 C7 1.305(12) . ?
N7 C10 1.325(12) . ?
O1 H1A 0.8400 . ?
O1 C21 1.432(18) . ?
C17 C16 1.496(10) . ?
N1 C4 1.301(12) . ?
N1 C1 1.333(12) . ?
C15 C14 1.511(10) . ?
C5 C4 1.481(11) . ?
C7 C6 1.481(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(14) . ?
C20 H20 0.9500 . ?
C20 C19 1.363(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.328(13) . ?
C3 H3A 0.9500 . ?
C3 C2 1.378(16) . ?
C12 H12A 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.394(14) . ?
C9 C8 1.378(15) . ?
C2 H2 0.9500 . ?
C2 C1 1.355(15) . ?
C10 H10A 0.9500 . ?
C8 H8 0.9500 . ?
C19 H19 0.9500 . ?
C1 H1 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Cl5 C32 1.718(18) . ?
Cl6A Cl6B 2.007(17) . ?
Cl6A C32 1.72(2) . ?
Cl6B C32 1.703(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?

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
Cl4 Co3 Cl3 106.85(10) . . ?
N13 Co3 Cl4 95.50(18) . . ?
N13 Co3 Cl3 97.1(2) . . ?
N13 Co3 N9 151.5(2) . . ?
N9 Co3 Cl4 97.5(2) . . ?
N9 Co3 Cl3 103.1(2) . . ?
N11 Co3 Cl4 143.4(2) . . ?
N11 Co3 Cl3 109.7(2) . . ?
N11 Co3 N13 78.0(2) . . ?
N11 Co3 N9 76.4(3) . . ?
N12 Co1 Cl4 92.1(2) . 3_666 ?
N12 Co1 N3 90.0(3) . . ?
N10 Co1 Cl4 91.7(2) . 3_666 ?
N10 Co1 N12 89.8(3) . . ?
N10 Co1 N3 174.8(3) . . ?
N3 Co1 Cl4 93.5(2) . 3_666 ?
N5 Co1 Cl4 92.7(2) . 3_666 ?
N5 Co1 N12 175.1(3) . . ?
N5 Co1 N10 90.5(3) . . ?
N5 Co1 N3 89.2(3) . . ?
Cl2 Co2 Cl1 112.24(13) . . ?
N4 Co2 Cl1 103.9(2) . . ?
N4 Co2 Cl2 143.7(2) . . ?
N4 Co2 N6 77.2(3) . . ?
N4 Co2 N2 77.0(3) . . ?
N6 Co2 Cl1 97.9(2) . . ?
N6 Co2 Cl2 94.7(2) . . ?
N6 Co2 N2 149.1(3) . . ?
N2 Co2 Cl1 104.6(2) . . ?
N2 Co2 Cl2 96.1(2) . . ?
Co3 Cl4 Co1 115.25(9) . 3_666 ?
C17 N14 C20 115.8(7) . . ?
C17 N13 Co3 113.8(5) . . ?
C17 N13 C18 115.9(7) . . ?
C18 N13 Co3 130.1(5) . . ?
Co1 N12 H12 122(6) . . ?
C16 N12 Co1 127.6(6) . . ?
C16 N12 H12 110(6) . . ?
C14 N9 Co3 114.1(5) . . ?
C14 N9 C13 115.4(7) . . ?
C13 N9 Co3 130.0(6) . . ?
Co1 N10 H10 130(7) . . ?
C15 N10 Co1 127.9(6) . . ?
C15 N10 H10 102(7) . . ?
Co1 N3 H3 124(5) . . ?
C5 N3 Co1 127.8(6) . . ?
C5 N3 H3 109(5) . . ?
C15 N11 Co3 120.3(5) . . ?
C15 N11 C16 121.1(6) . . ?
C16 N11 Co3 118.2(5) . . ?
C5 N4 Co2 118.4(5) . . ?
C6 N4 Co2 118.8(5) . . ?
C6 N4 C5 122.7(6) . . ?
C7 N6 Co2 114.8(6) . . ?
C8 N6 Co2 126.9(7) . . ?
C8 N6 C7 118.3(9) . . ?
C14 N8 C11 116.3(8) . . ?
Co1 N5 H5 124(5) . . ?
C6 N5 Co1 128.9(6) . . ?
C6 N5 H5 107(5) . . ?
C4 N2 Co2 114.2(6) . . ?
C3 N2 Co2 130.2(7) . . ?
C3 N2 C4 115.4(9) . . ?
C7 N7 C10 117.8(8) . . ?
C21 O1 H1A 109.5 . . ?
N14 C17 N13 126.8(7) . . ?
N14 C17 C16 117.5(7) . . ?
N13 C17 C16 115.8(7) . . ?
C4 N1 C1 115.3(9) . . ?
N10 C15 N11 126.7(7) . . ?
N10 C15 C14 119.9(7) . . ?
N11 C15 C14 113.3(6) . . ?
N3 C5 N4 125.7(7) . . ?
N3 C5 C4 120.7(8) . . ?
N4 C5 C4 113.5(7) . . ?
N2 C4 C5 114.8(8) . . ?
N1 C4 N2 126.6(8) . . ?
N1 C4 C5 118.6(7) . . ?
N6 C7 C6 115.2(8) . . ?
N7 C7 N6 125.8(8) . . ?
N7 C7 C6 118.9(8) . . ?
N13 C18 H18 119.3 . . ?
N13 C18 C19 121.5(7) . . ?
C19 C18 H18 119.3 . . ?
N9 C14 C15 114.0(7) . . ?
N8 C14 N9 126.5(7) . . ?
N8 C14 C15 119.4(7) . . ?
N12 C16 N11 126.8(7) . . ?
N12 C16 C17 119.9(7) . . ?
N11 C16 C17 113.3(6) . . ?
N4 C6 C7 113.3(7) . . ?
N5 C6 N4 125.5(8) . . ?
N5 C6 C7 121.1(8) . . ?
N14 C20 H20 118.5 . . ?
N14 C20 C19 123.1(9) . . ?
C19 C20 H20 118.5 . . ?
N8 C11 H11 119.6 . . ?
N8 C11 C12 120.9(8) . . ?
C12 C11 H11 119.6 . . ?
N9 C13 H13 118.9 . . ?
C12 C13 N9 122.2(9) . . ?
C12 C13 H13 118.9 . . ?
N2 C3 H3A 118.9 . . ?
N2 C3 C2 122.1(9) . . ?
C2 C3 H3A 118.9 . . ?
C11 C12 H12A 120.7 . . ?
C13 C12 C11 118.6(8) . . ?
C13 C12 H12A 120.7 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(9) . . ?
C3 C2 H2 122.0 . . ?
C1 C2 C3 115.9(10) . . ?
C1 C2 H2 122.0 . . ?
N7 C10 C9 119.6(10) . . ?
N7 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
N6 C8 C9 118.1(10) . . ?
N6 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C18 C19 H19 121.5 . . ?
C20 C19 C18 116.9(9) . . ?
C20 C19 H19 121.5 . . ?
N1 C1 C2 124.4(12) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 Cl6A Cl6B 53.7(7) . . ?
C32 Cl6B Cl6A 54.6(8) . . ?
Cl5 C32 Cl6A 103.3(11) . . ?
Cl5 C32 H32A 111.1 . . ?
Cl5 C32 H32B 111.1 . . ?
Cl5 C32 H32C 105.2 . . ?
Cl5 C32 H32D 105.2 . . ?
Cl6A C32 H32A 111.1 . . ?
Cl6A C32 H32B 111.1 . . ?
Cl6A C32 H32C 144.6 . . ?
Cl6A C32 H32D 45.6 . . ?
Cl6B C32 Cl5 128.3(14) . . ?
Cl6B C32 Cl6A 71.7(9) . . ?
Cl6B C32 H32A 118.6 . . ?
Cl6B C32 H32C 105.2 . . ?
Cl6B C32 H32D 105.2 . . ?
H32A C32 H32B 109.1 . . ?
H32A C32 H32D 68.2 . . ?
H32B C32 H32C 77.3 . . ?
H32B C32 H32D 141.3 . . ?
H32C C32 H32D 105.9 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.836
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9972(3)
2 0.0028(3)
####################################################################### 
# 
# 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_Co3at297
_database_code_depnum_ccdc_archive 'CCDC 1913695'
loop_
_audit_author_name
_audit_author_address
'Raul Castaneda'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2019-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
lcast029@uottawa.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C10 H8 Cl2 Co1.5 N7), 2(H2 O)'
_chemical_formula_sum            'C20 H20 Cl4 Co3 N14 O2'
_chemical_formula_weight         807.09
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C22N14O4Co3H24Cl
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                   7.3238(8)
_cell_length_b                   14.6165(14)
_cell_length_c                   15.3886(14)
_cell_angle_alpha                90.44
_cell_angle_beta                 97.639(9)
_cell_angle_gamma                90.29
_cell_volume                     1632.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8426
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.1870
_cell_measurement_theta_min      1.8770
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22610
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        24.387
_diffrn_reflns_theta_max         24.387
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -350.17   9.83   0.75   10.00  24.31 -13.47 -30.17    --   480
  2  ω   -106.31  23.44   0.75   10.00    --  -13.47 -73.76  25.75  173
  3  ω   -106.31  23.44   0.75   10.00    --  -13.47 -73.76 178.75  173
  4  φ   -332.90  27.10   0.75   10.00  25.65 -13.47 -77.05    --   480
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269013000
_diffrn_orient_matrix_UB_12      -0.0054584000
_diffrn_orient_matrix_UB_13      -0.0423356000
_diffrn_orient_matrix_UB_21      -0.0270121000
_diffrn_orient_matrix_UB_22      -0.0466900000
_diffrn_orient_matrix_UB_23      -0.0004269000
_diffrn_orient_matrix_UB_31      -0.0899743000
_diffrn_orient_matrix_UB_32      0.0120572000
_diffrn_orient_matrix_UB_33      -0.0192460000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3545
_reflns_number_total             5047
_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 1.171.38.46 (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    ?
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.062
_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)+(0.0761P)²+6.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N5(H5), N12(H12), N3(H3), C1(H1), C3(H3A), C13(H13), C12(H12A),
 C11(H11), C8(H8), C10(H10A), C18(H18), C20(H20), C2(H2), C19(H19), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.500000 0.500000 0.500000 0.0337(4) Uani 1 2 d S T P . .
Co1 Co 1.000000 0.500000 0.500000 0.0353(4) Uani 1 2 d S T P . .
Co4 Co 0.74547(14) 0.37968(7) 0.81715(6) 0.0394(3) Uani 1 1 d . . . . .
Co2 Co 0.87491(14) 0.82372(7) 0.63487(7) 0.0400(3) Uani 1 1 d . . . . .
Cl1 Cl 1.1100(3) 0.91991(14) 0.61548(14) 0.0524(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0177(3) 0.38878(16) 0.90706(13) 0.0555(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6601(3) 0.89144(15) 0.70749(15) 0.0602(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5376(3) 0.29212(17) 0.87612(15) 0.0658(7) Uani 1 1 d . . . . .
N11 N 0.6760(8) 0.4290(4) 0.6948(4) 0.0324(14) Uani 1 1 d . . . . .
O2 O 1.2334(10) 0.4191(5) 0.7372(4) 0.0654(18) Uani 1 1 d . . . . .
H2A H 1.172034 0.424668 0.779968 0.098 Uiso 1 1 d G . . . .
H2B H 1.280469 0.366220 0.743190 0.098 Uiso 1 1 d G . . . .
N4 N 0.8994(8) 0.6951(4) 0.5862(4) 0.0346(15) Uani 1 1 d . . . . .
N2 N 0.7371(8) 0.8338(4) 0.5026(4) 0.0404(16) Uani 1 1 d . . . . .
N8 N 0.8032(8) 0.2273(4) 0.5848(4) 0.0370(15) Uani 1 1 d . . . . .
N6 N 1.0046(9) 0.7510(4) 0.7477(4) 0.0422(16) Uani 1 1 d . . . . .
N10 N 0.6267(8) 0.3944(4) 0.5439(4) 0.0371(15) Uani 1 1 d . . . . .
H10 H 0.647835 0.354487 0.505211 0.045 Uiso 1 1 calc R . . . .
N5 N 1.0340(8) 0.5526(4) 0.6132(4) 0.0395(16) Uani 1 1 d . . . . .
H5 H 1.088652 0.518743 0.653965 0.047 Uiso 1 1 calc R . . . .
N1 N 0.6857(8) 0.7501(4) 0.3702(4) 0.0393(16) Uani 1 1 d . . . . .
O1 O 0.3678(10) 0.7385(4) 0.6037(4) 0.0643(18) Uani 1 1 d . . . . .
H1A H 0.367813 0.795992 0.610179 0.097 Uiso 1 1 d G . . . .
H1B H 0.383880 0.717779 0.655832 0.097 Uiso 1 1 d G . . . .
N12 N 0.5259(8) 0.5493(4) 0.6132(4) 0.0356(15) Uani 1 1 d . . . . .
H12 H 0.484535 0.603850 0.617623 0.043 Uiso 1 1 calc R . . . .
N13 N 0.6518(8) 0.5143(4) 0.8419(4) 0.0379(15) Uani 1 1 d . . . . .
N3 N 0.8753(8) 0.6065(4) 0.4575(4) 0.0362(15) Uani 1 1 d . . . . .
H3 H 0.832057 0.605899 0.402706 0.043 Uiso 1 1 calc R . . . .
N14 N 0.5630(9) 0.6504(4) 0.7665(4) 0.0447(17) Uani 1 1 d . . . . .
N9 N 0.8222(8) 0.2714(4) 0.7350(4) 0.0405(16) Uani 1 1 d . . . . .
N7 N 1.0849(10) 0.6000(5) 0.7905(4) 0.0503(18) Uani 1 1 d . . . . .
C14 C 0.7791(10) 0.2855(5) 0.6485(5) 0.0338(17) Uani 1 1 d . . . . .
C6 C 0.9866(9) 0.6324(5) 0.6377(5) 0.0294(16) Uani 1 1 d . . . . .
C4 C 0.7485(10) 0.7592(5) 0.4546(5) 0.0341(17) Uani 1 1 d . . . . .
C7 C 1.0311(10) 0.6635(5) 0.7308(5) 0.0369(18) Uani 1 1 d . . . . .
C17 C 0.6021(10) 0.5637(5) 0.7715(5) 0.0342(17) Uani 1 1 d . . . . .
C16 C 0.5975(10) 0.5126(5) 0.6861(4) 0.0320(17) Uani 1 1 d . . . . .
C15 C 0.6865(9) 0.3739(5) 0.6250(4) 0.0324(17) Uani 1 1 d . . . . .
C5 C 0.8469(9) 0.6796(5) 0.4998(5) 0.0316(17) Uani 1 1 d . . . . .
C1 C 0.6063(10) 0.8251(5) 0.3305(5) 0.044(2) Uani 1 1 d . . . . .
H1 H 0.562177 0.822364 0.271001 0.053 Uiso 1 1 calc R . . . .
C3 C 0.6585(10) 0.9059(5) 0.4636(5) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.649161 0.959205 0.495998 0.050 Uiso 1 1 calc R . . . .
C13 C 0.8779(11) 0.1462(6) 0.6121(6) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.895738 0.102064 0.570235 0.061 Uiso 1 1 calc R . . . .
C12 C 0.9274(11) 0.1266(6) 0.6973(5) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.978656 0.070271 0.713969 0.058 Uiso 1 1 calc R . . . .
C11 C 0.9008(11) 0.1912(6) 0.7585(5) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.937578 0.179443 0.817564 0.057 Uiso 1 1 calc R . . . .
C8 C 1.0433(13) 0.7794(6) 0.8292(5) 0.058(2) Uani 1 1 d . . . . .
H8 H 1.029977 0.841104 0.842187 0.069 Uiso 1 1 calc R . . . .
C10 C 1.1197(13) 0.6305(7) 0.8725(6) 0.060(2) Uani 1 1 d . . . . .
H10A H 1.157707 0.588745 0.916355 0.073 Uiso 1 1 calc R . . . .
C18 C 0.6590(12) 0.5596(6) 0.9191(5) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.690366 0.528448 0.971388 0.060 Uiso 1 1 calc R . . . .
C20 C 0.5724(13) 0.6942(6) 0.8442(5) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.544541 0.756243 0.844513 0.069 Uiso 1 1 calc R . . . .
C2 C 0.5894(11) 0.9042(6) 0.3754(6) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.533560 0.955312 0.348045 0.062 Uiso 1 1 calc R . . . .
C19 C 0.6199(12) 0.6527(6) 0.9209(6) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.626693 0.684904 0.973652 0.066 Uiso 1 1 calc R . . . .
C9 C 1.1028(13) 0.7204(6) 0.8959(6) 0.058(2) Uani 1 1 d . . . . .
H9 H 1.130080 0.740366 0.953703 0.070 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
Co3 N10 1.887(6) 2_666 ?
Co3 N10 1.887(6) . ?
Co3 N12 1.866(5) . ?
Co3 N12 1.866(5) 2_666 ?
Co1 N5 1.884(6) 2_766 ?
Co1 N5 1.884(6) . ?
Co1 N3 1.887(6) 2_766 ?
Co1 N3 1.887(6) . ?
Co4 Cl3 2.273(2) . ?
Co4 Cl4 2.268(3) . ?
Co4 N11 2.023(6) . ?
Co4 N13 2.135(6) . ?
Co4 N9 2.142(6) . ?
Co2 Cl1 2.269(2) . ?
Co2 Cl2 2.274(2) . ?
Co2 N4 2.036(6) . ?
Co2 N2 2.155(6) . ?
Co2 N6 2.155(6) . ?
N11 C16 1.352(9) . ?
N11 C15 1.349(9) . ?
O2 H2A 0.8490 . ?
O2 H2B 0.8481 . ?
N4 C6 1.327(9) . ?
N4 C5 1.351(9) . ?
N2 C4 1.321(9) . ?
N2 C3 1.314(9) . ?
N8 C14 1.323(9) . ?
N8 C13 1.356(10) . ?
N6 C7 1.323(9) . ?
N6 C8 1.313(10) . ?
N10 H10 0.8600 . ?
N10 C15 1.304(9) . ?
N5 H5 0.8600 . ?
N5 C6 1.286(9) . ?
N1 C4 1.325(9) . ?
N1 C1 1.355(9) . ?
O1 H1A 0.8448 . ?
O1 H1B 0.8541 . ?
N12 H12 0.8600 . ?
N12 C16 1.294(9) . ?
N13 C17 1.317(9) . ?
N13 C18 1.351(9) . ?
N3 H3 0.8600 . ?
N3 C5 1.278(9) . ?
N14 C17 1.302(9) . ?
N14 C20 1.345(10) . ?
N9 C14 1.344(9) . ?
N9 C11 1.340(9) . ?
N7 C7 1.336(9) . ?
N7 C10 1.326(10) . ?
C14 C15 1.487(10) . ?
C6 C7 1.494(10) . ?
C4 C5 1.498(10) . ?
C17 C16 1.504(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(11) . ?
C3 H3A 0.9300 . ?
C3 C2 1.384(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.346(11) . ?
C12 H12A 0.9300 . ?
C12 C11 1.362(11) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.372(12) . ?
C10 H10A 0.9300 . ?
C10 C9 1.371(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.337(12) . ?
C2 H2 0.9300 . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Co3 N10 180.0 2_666 . ?
N12 Co3 N10 90.4(2) . 2_666 ?
N12 Co3 N10 89.6(2) 2_666 2_666 ?
N12 Co3 N10 89.6(2) . . ?
N12 Co3 N10 90.4(2) 2_666 . ?
N12 Co3 N12 180.0(4) . 2_666 ?
N5 Co1 N5 180.0 . 2_766 ?
N5 Co1 N3 89.2(3) 2_766 2_766 ?
N5 Co1 N3 89.2(3) . . ?
N5 Co1 N3 90.8(3) 2_766 . ?
N5 Co1 N3 90.8(3) . 2_766 ?
N3 Co1 N3 180.0(3) . 2_766 ?
Cl4 Co4 Cl3 111.43(10) . . ?
N11 Co4 Cl3 129.80(18) . . ?
N11 Co4 Cl4 118.60(18) . . ?
N11 Co4 N13 77.4(2) . . ?
N11 Co4 N9 76.9(2) . . ?
N13 Co4 Cl3 97.04(18) . . ?
N13 Co4 Cl4 101.51(19) . . ?
N13 Co4 N9 154.1(2) . . ?
N9 Co4 Cl3 96.77(17) . . ?
N9 Co4 Cl4 93.68(19) . . ?
Cl1 Co2 Cl2 112.51(9) . . ?
N4 Co2 Cl1 114.45(18) . . ?
N4 Co2 Cl2 133.03(19) . . ?
N4 Co2 N2 77.1(2) . . ?
N4 Co2 N6 77.5(2) . . ?
N2 Co2 Cl1 95.53(18) . . ?
N2 Co2 Cl2 99.36(18) . . ?
N2 Co2 N6 154.3(2) . . ?
N6 Co2 Cl1 98.87(19) . . ?
N6 Co2 Cl2 94.70(18) . . ?
C16 N11 Co4 118.3(4) . . ?
C15 N11 Co4 119.4(5) . . ?
C15 N11 C16 121.7(6) . . ?
H2A O2 H2B 104.5 . . ?
C6 N4 Co2 118.8(5) . . ?
C6 N4 C5 121.9(6) . . ?
C5 N4 Co2 118.8(5) . . ?
C4 N2 Co2 114.1(5) . . ?
C3 N2 Co2 128.0(5) . . ?
C3 N2 C4 117.7(7) . . ?
C14 N8 C13 114.7(6) . . ?
C7 N6 Co2 112.7(5) . . ?
C8 N6 Co2 129.2(6) . . ?
C8 N6 C7 117.8(7) . . ?
Co3 N10 H10 115.6 . . ?
C15 N10 Co3 128.8(5) . . ?
C15 N10 H10 115.6 . . ?
Co1 N5 H5 115.6 . . ?
C6 N5 Co1 128.8(5) . . ?
C6 N5 H5 115.6 . . ?
C4 N1 C1 116.1(6) . . ?
H1A O1 H1B 104.6 . . ?
Co3 N12 H12 115.6 . . ?
C16 N12 Co3 128.9(5) . . ?
C16 N12 H12 115.6 . . ?
C17 N13 Co4 115.2(5) . . ?
C17 N13 C18 115.4(7) . . ?
C18 N13 Co4 128.8(5) . . ?
Co1 N3 H3 115.9 . . ?
C5 N3 Co1 128.2(5) . . ?
C5 N3 H3 115.9 . . ?
C17 N14 C20 114.9(7) . . ?
C14 N9 Co4 114.8(5) . . ?
C11 N9 Co4 128.6(5) . . ?
C11 N9 C14 116.5(6) . . ?
C10 N7 C7 115.1(7) . . ?
N8 C14 N9 126.4(7) . . ?
N8 C14 C15 118.6(6) . . ?
N9 C14 C15 114.9(6) . . ?
N4 C6 C7 113.1(6) . . ?
N5 C6 N4 125.7(7) . . ?
N5 C6 C7 121.1(6) . . ?
N2 C4 N1 125.7(7) . . ?
N2 C4 C5 116.4(6) . . ?
N1 C4 C5 117.8(6) . . ?
N6 C7 N7 125.5(7) . . ?
N6 C7 C6 117.1(6) . . ?
N7 C7 C6 117.3(7) . . ?
N13 C17 C16 114.7(6) . . ?
N14 C17 N13 128.7(7) . . ?
N14 C17 C16 116.6(6) . . ?
N11 C16 C17 113.4(6) . . ?
N12 C16 N11 126.0(6) . . ?
N12 C16 C17 120.6(6) . . ?
N11 C15 C14 113.3(6) . . ?
N10 C15 N11 124.9(7) . . ?
N10 C15 C14 121.7(6) . . ?
N4 C5 C4 112.9(6) . . ?
N3 C5 N4 126.1(6) . . ?
N3 C5 C4 121.0(6) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(8) . . ?
C2 C1 H1 119.2 . . ?
N2 C3 H3A 119.3 . . ?
N2 C3 C2 121.5(7) . . ?
C2 C3 H3A 119.3 . . ?
N8 C13 H13 118.6 . . ?
C12 C13 N8 122.9(7) . . ?
C12 C13 H13 118.6 . . ?
C13 C12 H12A 120.8 . . ?
C13 C12 C11 118.5(8) . . ?
C11 C12 H12A 120.8 . . ?
N9 C11 C12 121.0(7) . . ?
N9 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N6 C8 H8 119.2 . . ?
N6 C8 C9 121.7(8) . . ?
C9 C8 H8 119.2 . . ?
N7 C10 H10A 118.3 . . ?
N7 C10 C9 123.5(8) . . ?
C9 C10 H10A 118.3 . . ?
N13 C18 H18 119.8 . . ?
N13 C18 C19 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
N14 C20 H20 118.5 . . ?
C19 C20 N14 123.0(8) . . ?
C19 C20 H20 118.5 . . ?
C1 C2 C3 117.4(7) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.6(8) . . ?
C20 C19 H19 121.2 . . ?
C8 C9 H9 121.9 . . ?
C10 C9 C8 116.3(8) . . ?
C10 C9 H9 121.9 . . ?

_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 -0.342 0.000 0.000 287.1 34.6 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_Co3at200K
_database_code_depnum_ccdc_archive 'CCDC 1913693'
loop_
_audit_author_name
_audit_author_address
'Raul Castaneda'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
lcast029@uottawa.ca
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H16 Cl4 Co3 N14), 4(H2 O)'
_chemical_formula_sum            'C40 H40 Cl8 Co6 N28 O4'
_chemical_formula_weight         1614.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.2535(6)
_cell_length_b                   14.6590(12)
_cell_length_c                   15.4268(12)
_cell_angle_alpha                90.5430(10)
_cell_angle_beta                 97.457(2)
_cell_angle_gamma                90.4780(10)
_cell_volume                     1626.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7896
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0617 before and 0.0488 after correction. The Ratio of minimum to maximum transmission is 0.9017. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             806
_exptl_crystal_recrystallization_method 
'bis-pyridinium tetrachlorocobaltate(II) was dissolved in methanol and ligand in DCM. Everything was done under anhydrous conditions.'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31758
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5676
_reflns_number_total             7821
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7821
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.026
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-H1B = O1-H1A = O2-H2A = O2-H2B
 0.87 with sigma of 0.02
 N3-H3 \\sim N5-H5 \\sim N12-H12 \\sim N10-H10
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C1(H1), C3(H3A), C12(H12A), C2(H2), C20(H20), C10(H10A), C19(H19),
 C18(H18), C8(H8), C13(H13), C9(H9)
;
_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
Co3 Co 0.500000 0.500000 0.500000 0.02132(11) Uani 1 2 d S T P . .
Co1 Co 0.000000 0.500000 0.500000 0.02210(11) Uani 1 2 d S T P . .
Co2 Co 0.12500(5) 0.17693(2) 0.36416(2) 0.02562(9) Uani 1 1 d . . . . .
Co4 Co 0.25496(5) 0.62069(2) 0.18366(2) 0.02600(10) Uani 1 1 d . . . . .
Cl2 Cl -0.11176(10) 0.07959(4) 0.38463(5) 0.03445(17) Uani 1 1 d . . . . .
Cl4 Cl -0.01797(10) 0.61132(5) 0.09279(4) 0.03626(17) Uani 1 1 d . . . . .
Cl1 Cl 0.34245(10) 0.10924(5) 0.29136(5) 0.03907(18) Uani 1 1 d . . . . .
Cl3 Cl 0.46739(11) 0.70965(5) 0.12598(5) 0.04343(19) Uani 1 1 d . . . . .
N11 N 0.3253(3) 0.57121(14) 0.30603(13) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.7668(3) 0.58219(16) 0.26330(14) 0.0423(5) Uani 1 1 d D . . . .
H2A H 0.818(5) 0.570(3) 0.2179(18) 0.069(13) Uiso 1 1 d D . . . .
H2B H 0.707(5) 0.6297(19) 0.257(3) 0.092(16) Uiso 1 1 d D . . . .
N2 N 0.2627(3) 0.16619(13) 0.49564(14) 0.0248(5) Uani 1 1 d . . . . .
N10 N 0.4761(3) 0.45129(14) 0.38693(14) 0.0223(4) Uani 1 1 d D . . . .
H10 H 0.512(4) 0.3995(14) 0.379(2) 0.041(9) Uiso 1 1 d D . . . .
O1 O 0.6353(3) 0.26356(15) 0.39469(15) 0.0432(5) Uani 1 1 d D . . . .
H1A H 0.552(5) 0.239(3) 0.358(2) 0.100(17) Uiso 1 1 d D . . . .
H1B H 0.688(5) 0.2133(17) 0.403(3) 0.071(13) Uiso 1 1 d D . . . .
N5 N -0.0346(3) 0.44847(14) 0.38703(15) 0.0236(5) Uani 1 1 d D . . . .
H5 H -0.087(3) 0.4764(17) 0.3464(15) 0.027(8) Uiso 1 1 d D . . . .
N3 N 0.1259(3) 0.39461(14) 0.54201(15) 0.0225(5) Uani 1 1 d D . . . .
H3 H 0.166(3) 0.3908(16) 0.5933(12) 0.012(6) Uiso 1 1 d D . . . .
N4 N 0.1026(3) 0.30431(13) 0.41351(14) 0.0228(5) Uani 1 1 d . . . . .
N12 N 0.3738(3) 0.60547(14) 0.45648(14) 0.0225(5) Uani 1 1 d D . . . .
H12 H 0.358(4) 0.6461(16) 0.4908(17) 0.036(9) Uiso 1 1 d D . . . .
N9 N 0.3498(3) 0.48607(15) 0.15716(14) 0.0264(5) Uani 1 1 d . . . . .
N14 N 0.1961(3) 0.77290(14) 0.41556(14) 0.0255(5) Uani 1 1 d . . . . .
N13 N 0.1761(3) 0.72825(14) 0.26641(14) 0.0265(5) Uani 1 1 d . . . . .
N6 N -0.0049(3) 0.24918(14) 0.25251(14) 0.0276(5) Uani 1 1 d . . . . .
N8 N 0.4385(3) 0.34972(15) 0.23248(14) 0.0308(5) Uani 1 1 d . . . . .
N1 N 0.3149(3) 0.24959(14) 0.62942(14) 0.0272(5) Uani 1 1 d . . . . .
N7 N -0.0820(3) 0.40037(15) 0.20931(15) 0.0329(5) Uani 1 1 d . . . . .
C4 C 0.2522(3) 0.24084(16) 0.54529(17) 0.0220(5) Uani 1 1 d . . . . .
C16 C 0.4037(3) 0.48781(16) 0.31417(16) 0.0208(5) Uani 1 1 d . . . . .
C6 C 0.0121(3) 0.36823(16) 0.36154(17) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.1545(3) 0.32011(16) 0.49942(17) 0.0222(5) Uani 1 1 d . . . . .
C7 C -0.0294(3) 0.33745(17) 0.26855(17) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.2210(3) 0.71428(17) 0.35205(16) 0.0220(5) Uani 1 1 d . . . . .
C15 C 0.3126(3) 0.62546(16) 0.37614(16) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.1207(4) 0.85356(18) 0.38982(18) 0.0300(6) Uani 1 1 d . . . . .
H11 H 0.100438 0.897564 0.433110 0.036 Uiso 1 1 calc R . . . .
C17 C 0.3990(3) 0.43736(17) 0.22903(16) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.3939(4) 0.17493(18) 0.66811(19) 0.0306(6) Uani 1 1 d . . . . .
H1 H 0.438826 0.177697 0.728737 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3433(4) 0.09309(17) 0.53556(19) 0.0303(6) Uani 1 1 d . . . . .
H3A H 0.353292 0.038728 0.502544 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0720(4) 0.87443(19) 0.30324(19) 0.0348(7) Uani 1 1 d . . . . .
H12A H 0.020972 0.932007 0.286217 0.042 Uiso 1 1 calc R . . . .
C2 C 0.4118(4) 0.09463(17) 0.62269(19) 0.0312(6) Uani 1 1 d . . . . .
H2 H 0.469063 0.042687 0.650574 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3435(4) 0.4411(2) 0.08102(18) 0.0339(7) Uani 1 1 d . . . . .
H20 H 0.310180 0.473129 0.028138 0.041 Uiso 1 1 calc R . . . .
C10 C -0.1141(4) 0.3708(2) 0.12671(19) 0.0395(7) Uani 1 1 d . . . . .
H10A H -0.148438 0.413968 0.082103 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3840(4) 0.3495(2) 0.07704(19) 0.0371(7) Uani 1 1 d . . . . .
H19 H 0.379609 0.317887 0.022734 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4308(4) 0.30605(19) 0.15497(18) 0.0351(7) Uani 1 1 d . . . . .
H18 H 0.458774 0.242870 0.154241 0.042 Uiso 1 1 calc R . . . .
C8 C -0.0428(4) 0.22103(19) 0.16943(19) 0.0371(7) Uani 1 1 d . . . . .
H8 H -0.030036 0.158254 0.155804 0.045 Uiso 1 1 calc R . . . .
C13 C 0.1000(4) 0.80857(19) 0.24209(19) 0.0355(7) Uani 1 1 d . . . . .
H13 H 0.064869 0.820265 0.181769 0.043 Uiso 1 1 calc R . . . .
C9 C -0.0999(4) 0.2806(2) 0.1030(2) 0.0416(8) Uani 1 1 d . . . . .
H9 H -0.128020 0.260505 0.044041 0.050 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
Co3 N10 1.865(2) 2_666 ?
Co3 N10 1.865(2) . ?
Co3 N12 1.887(2) 2_666 ?
Co3 N12 1.887(2) . ?
Co1 N5 1.879(2) . ?
Co1 N5 1.879(2) 2_566 ?
Co1 N3 1.879(2) . ?
Co1 N3 1.879(2) 2_566 ?
Co2 Cl2 2.2789(8) . ?
Co2 Cl1 2.2801(8) . ?
Co2 N2 2.149(2) . ?
Co2 N4 2.025(2) . ?
Co2 N6 2.146(2) . ?
Co4 Cl4 2.2747(8) . ?
Co4 Cl3 2.2828(8) . ?
Co4 N11 2.033(2) . ?
Co4 N9 2.148(2) . ?
Co4 N13 2.147(2) . ?
N11 C16 1.353(3) . ?
N11 C15 1.350(3) . ?
O2 H2A 0.850(18) . ?
O2 H2B 0.823(18) . ?
N2 C4 1.338(3) . ?
N2 C3 1.341(3) . ?
N10 H10 0.820(18) . ?
N10 C16 1.298(3) . ?
O1 H1A 0.843(19) . ?
O1 H1B 0.837(18) . ?
N5 H5 0.807(18) . ?
N5 C6 1.298(3) . ?
N3 H3 0.809(17) . ?
N3 C5 1.301(3) . ?
N4 C6 1.356(3) . ?
N4 C5 1.347(3) . ?
N12 H12 0.811(18) . ?
N12 C15 1.298(3) . ?
N9 C17 1.335(3) . ?
N9 C20 1.337(3) . ?
N14 C14 1.328(3) . ?
N14 C11 1.348(3) . ?
N13 C14 1.337(3) . ?
N13 C13 1.341(3) . ?
N6 C7 1.333(3) . ?
N6 C8 1.336(3) . ?
N8 C17 1.319(3) . ?
N8 C18 1.346(3) . ?
N1 C4 1.323(3) . ?
N1 C1 1.348(3) . ?
N7 C7 1.328(3) . ?
N7 C10 1.333(4) . ?
C4 C5 1.501(3) . ?
C16 C17 1.498(3) . ?
C6 C7 1.492(4) . ?
C14 C15 1.495(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(4) . ?
C3 H3A 0.9500 . ?
C3 C2 1.371(4) . ?
C12 H12A 0.9500 . ?
C12 C13 1.378(4) . ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.380(4) . ?
C10 H10A 0.9500 . ?
C10 C9 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.370(4) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?

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
N10 Co3 N10 180.0 2_666 . ?
N10 Co3 N12 89.66(9) 2_666 2_666 ?
N10 Co3 N12 90.35(9) 2_666 . ?
N10 Co3 N12 89.66(9) . . ?
N10 Co3 N12 90.34(9) . 2_666 ?
N12 Co3 N12 180.00(7) . 2_666 ?
N5 Co1 N5 180.0 2_566 . ?
N3 Co1 N5 89.72(10) 2_566 2_566 ?
N3 Co1 N5 89.72(9) . . ?
N3 Co1 N5 90.28(10) . 2_566 ?
N3 Co1 N5 90.28(9) 2_566 . ?
N3 Co1 N3 180.0 . 2_566 ?
Cl2 Co2 Cl1 112.28(3) . . ?
N2 Co2 Cl2 94.69(6) . . ?
N2 Co2 Cl1 99.26(6) . . ?
N4 Co2 Cl2 114.84(6) . . ?
N4 Co2 Cl1 132.88(6) . . ?
N4 Co2 N2 76.97(8) . . ?
N4 Co2 N6 77.85(8) . . ?
N6 Co2 Cl2 99.48(6) . . ?
N6 Co2 Cl1 94.85(6) . . ?
N6 Co2 N2 154.49(8) . . ?
Cl4 Co4 Cl3 111.36(3) . . ?
N11 Co4 Cl4 130.40(6) . . ?
N11 Co4 Cl3 118.08(7) . . ?
N11 Co4 N9 77.91(8) . . ?
N11 Co4 N13 76.75(8) . . ?
N9 Co4 Cl4 96.54(6) . . ?
N9 Co4 Cl3 101.55(6) . . ?
N13 Co4 Cl4 97.08(6) . . ?
N13 Co4 Cl3 93.49(6) . . ?
N13 Co4 N9 154.41(8) . . ?
C16 N11 Co4 118.16(16) . . ?
C15 N11 Co4 119.68(16) . . ?
C15 N11 C16 121.7(2) . . ?
H2A O2 H2B 110(4) . . ?
C4 N2 Co2 114.60(16) . . ?
C4 N2 C3 116.5(2) . . ?
C3 N2 Co2 128.63(18) . . ?
Co3 N10 H10 120(2) . . ?
C16 N10 Co3 128.92(18) . . ?
C16 N10 H10 111(2) . . ?
H1A O1 H1B 90(4) . . ?
Co1 N5 H5 121(2) . . ?
C6 N5 Co1 128.84(19) . . ?
C6 N5 H5 110(2) . . ?
Co1 N3 H3 120.1(17) . . ?
C5 N3 Co1 128.43(19) . . ?
C5 N3 H3 111.4(17) . . ?
C6 N4 Co2 118.55(17) . . ?
C5 N4 Co2 119.42(16) . . ?
C5 N4 C6 121.4(2) . . ?
Co3 N12 H12 118(2) . . ?
C15 N12 Co3 128.75(18) . . ?
C15 N12 H12 113(2) . . ?
C17 N9 Co4 113.62(16) . . ?
C17 N9 C20 116.1(2) . . ?
C20 N9 Co4 129.60(18) . . ?
C14 N14 C11 116.0(2) . . ?
C14 N13 Co4 114.69(16) . . ?
C14 N13 C13 117.4(2) . . ?
C13 N13 Co4 127.73(18) . . ?
C7 N6 Co2 113.32(17) . . ?
C7 N6 C8 116.8(2) . . ?
C8 N6 Co2 129.32(18) . . ?
C17 N8 C18 115.9(2) . . ?
C4 N1 C1 115.9(2) . . ?
C7 N7 C10 115.8(2) . . ?
N2 C4 C5 115.1(2) . . ?
N1 C4 N2 126.3(2) . . ?
N1 C4 C5 118.5(2) . . ?
N11 C16 C17 113.4(2) . . ?
N10 C16 N11 125.7(2) . . ?
N10 C16 C17 120.9(2) . . ?
N5 C6 N4 125.5(2) . . ?
N5 C6 C7 121.8(2) . . ?
N4 C6 C7 112.7(2) . . ?
N3 C5 N4 126.0(2) . . ?
N3 C5 C4 120.8(2) . . ?
N4 C5 C4 113.1(2) . . ?
N6 C7 C6 116.5(2) . . ?
N7 C7 N6 126.0(2) . . ?
N7 C7 C6 117.4(2) . . ?
N14 C14 N13 125.8(2) . . ?
N14 C14 C15 118.5(2) . . ?
N13 C14 C15 115.7(2) . . ?
N11 C15 C14 112.7(2) . . ?
N12 C15 N11 125.2(2) . . ?
N12 C15 C14 122.1(2) . . ?
N14 C11 H11 118.8 . . ?
N14 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
N9 C17 C16 115.9(2) . . ?
N8 C17 N9 126.8(2) . . ?
N8 C17 C16 117.3(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.9 . . ?
N2 C3 H3A 119.1 . . ?
N2 C3 C2 121.8(2) . . ?
C2 C3 H3A 119.1 . . ?
C11 C12 H12A 121.3 . . ?
C11 C12 C13 117.4(3) . . ?
C13 C12 H12A 121.3 . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 121.5 . . ?
N9 C20 H20 119.1 . . ?
N9 C20 C19 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
N7 C10 H10A 118.5 . . ?
N7 C10 C9 123.1(3) . . ?
C9 C10 H10A 118.5 . . ?
C20 C19 H19 121.5 . . ?
C18 C19 C20 117.0(3) . . ?
C18 C19 H19 121.5 . . ?
N8 C18 C19 122.3(3) . . ?
N8 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
N6 C8 H8 119.1 . . ?
N6 C8 C9 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
N13 C13 C12 121.0(3) . . ?
N13 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C10 C9 H9 121.8 . . ?
C8 C9 C10 116.4(3) . . ?
C8 C9 H9 121.8 . . ?

_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 -0.279 0.000 0.000 286.8 63.8 ?

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

data_Co6at297K
_database_code_depnum_ccdc_archive 'CCDC 1913696'
loop_
_audit_author_name
_audit_author_address
'Raul Castaneda'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
lcast029@uottawa.ca
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Cl4 Co3 N14'
_chemical_formula_sum            'C20 H16 Cl4 Co3 N14'
_chemical_formula_weight         771.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.6112(7)
_cell_length_b                   13.1542(6)
_cell_length_c                   16.0597(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.563(2)
_cell_angle_gamma                90
_cell_volume                     3240.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    297
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0773 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.8033. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Ligand was dissolved in dry DCM, and bis-pyridiniumtetrachlorocobaltate in methanol'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         1.327
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4536
_reflns_number_total             6639
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.027
_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)+(0.0667P)²+22.1522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N10-H10 \\sim N12-H12 \\sim N3-H3 \\sim N5-H5
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C8(H8), C13(H13), C3(H3A), C9(H9), C10(H10A), C1(H1), C11(H11),
 C19(H19), C2(H2), C18(H18), C12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.39507(5) 0.66000(7) 0.48663(6) 0.0374(2) Uani 1 1 d . . . . .
Co1 Co 0.73590(5) 0.62123(8) 0.58166(6) 0.0438(3) Uani 1 1 d . . . . .
Co3 Co 1.07766(5) 0.66314(8) 0.68072(6) 0.0432(3) Uani 1 1 d . . . . .
Cl4 Cl 0.26424(10) 0.57976(16) 0.44411(13) 0.0535(5) Uani 1 1 d . . . . .
Cl3 Cl 0.37499(13) 0.83340(15) 0.48205(12) 0.0568(5) Uani 1 1 d . . . . .
Cl2 Cl 1.09593(15) 0.83596(17) 0.68615(13) 0.0677(6) Uani 1 1 d . . . . .
Cl1 Cl 1.20598(11) 0.5770(2) 0.71980(14) 0.0716(6) Uani 1 1 d . . . . .
N11 N 0.5238(3) 0.6317(4) 0.5224(3) 0.0337(11) Uani 1 1 d . . . . .
N1 N 0.9590(3) 0.6163(4) 0.8690(3) 0.0401(12) Uani 1 1 d . . . . .
N4 N 0.9479(3) 0.6351(4) 0.6432(3) 0.0394(12) Uani 1 1 d . . . . .
N5 N 0.8134(3) 0.6319(5) 0.5203(3) 0.0386(12) Uani 1 1 d D . . . .
H5 H 0.788(5) 0.636(7) 0.459(2) 0.08(3) Uiso 1 1 d D . . . .
N9 N 0.4057(3) 0.6428(4) 0.3597(3) 0.0369(12) Uani 1 1 d . . . . .
N13 N 0.4388(3) 0.6310(4) 0.6286(3) 0.0360(12) Uani 1 1 d . . . . .
N12 N 0.6593(3) 0.6212(4) 0.6443(3) 0.0376(12) Uani 1 1 d D . . . .
H12 H 0.686(3) 0.621(4) 0.706(2) 0.007(11) Uiso 1 1 d D . . . .
N8 N 0.5126(4) 0.6250(5) 0.2952(4) 0.0438(13) Uani 1 1 d . . . . .
N14 N 0.5693(3) 0.6242(4) 0.7595(4) 0.0427(13) Uani 1 1 d . . . . .
N3 N 0.8340(3) 0.6202(5) 0.6939(3) 0.0402(13) Uani 1 1 d D . . . .
H3 H 0.815(4) 0.605(5) 0.739(4) 0.05(2) Uiso 1 1 d D . . . .
N6 N 1.0347(3) 0.6375(4) 0.5360(4) 0.0415(13) Uani 1 1 d . . . . .
N2 N 1.0655(3) 0.6390(5) 0.8075(4) 0.0457(14) Uani 1 1 d . . . . .
N7 N 0.9031(3) 0.6329(5) 0.4070(3) 0.0452(14) Uani 1 1 d . . . . .
N10 N 0.6382(3) 0.6308(5) 0.4711(3) 0.0425(13) Uani 1 1 d D . . . .
H10 H 0.648(4) 0.637(4) 0.419(3) 0.022(14) Uiso 1 1 d D . . . .
C14 C 0.9847(4) 0.6261(5) 0.8008(4) 0.0381(14) Uani 1 1 d . . . . .
C4 C 0.4883(4) 0.6337(5) 0.3648(4) 0.0327(13) Uani 1 1 d . . . . .
C6 C 0.5758(4) 0.6279(5) 0.6109(4) 0.0329(13) Uani 1 1 d . . . . .
C5 C 0.5562(4) 0.6327(5) 0.4575(4) 0.0309(12) Uani 1 1 d . . . . .
C15 C 0.9151(4) 0.6264(5) 0.7070(4) 0.0372(14) Uani 1 1 d . . . . .
C17 C 0.9468(4) 0.6365(5) 0.4946(4) 0.0353(14) Uani 1 1 d . . . . .
C16 C 0.8973(4) 0.6354(5) 0.5540(4) 0.0343(13) Uani 1 1 d . . . . .
C7 C 0.5250(4) 0.6284(5) 0.6707(4) 0.0328(13) Uani 1 1 d . . . . .
C20 C 1.0798(4) 0.6286(6) 0.4848(5) 0.0490(17) Uani 1 1 d . . . . .
H20 H 1.140346 0.627965 0.511749 0.059 Uiso 1 1 calc R . . . .
C8 C 0.3917(4) 0.6237(6) 0.6811(5) 0.0450(16) Uani 1 1 d . . . . .
H8 H 0.331130 0.622234 0.654086 0.054 Uiso 1 1 calc R . . . .
C13 C 1.1282(4) 0.6401(6) 0.8906(4) 0.0491(18) Uani 1 1 d . . . . .
H13 H 1.185801 0.651196 0.897904 0.059 Uiso 1 1 calc R . . . .
C3 C 0.4479(5) 0.6221(5) 0.2146(4) 0.0451(16) Uani 1 1 d . . . . .
H3A H 0.461775 0.613055 0.164222 0.054 Uiso 1 1 calc R . . . .
C9 C 0.4326(4) 0.6184(5) 0.7753(4) 0.0435(15) Uani 1 1 d . . . . .
H9 H 0.401261 0.613971 0.812348 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5203(5) 0.6201(5) 0.8085(4) 0.0452(16) Uani 1 1 d . . . . .
H10A H 0.549182 0.618257 0.870860 0.054 Uiso 1 1 calc R . . . .
C1 C 0.3415(4) 0.6405(6) 0.2774(5) 0.0526(18) Uani 1 1 d . . . . .
H1 H 0.283693 0.644611 0.271629 0.063 Uiso 1 1 calc R . . . .
C11 C 1.0222(5) 0.6179(6) 0.9551(5) 0.059(2) Uani 1 1 d . . . . .
H11 H 1.007149 0.614412 1.005156 0.071 Uiso 1 1 calc R . . . .
C19 C 1.0412(4) 0.6204(6) 0.3945(5) 0.0448(16) Uani 1 1 d . . . . .
H19 H 1.074018 0.611680 0.359332 0.054 Uiso 1 1 calc R . . . .
C2 C 0.3605(5) 0.6320(6) 0.2014(5) 0.0511(18) Uani 1 1 d . . . . .
H2 H 0.316903 0.632923 0.143905 0.061 Uiso 1 1 calc R . . . .
C18 C 0.9498(5) 0.6254(6) 0.3551(5) 0.0522(18) Uani 1 1 d . . . . .
H18 H 0.921497 0.623417 0.292678 0.063 Uiso 1 1 calc R . . . .
C12 C 1.1080(5) 0.6250(7) 0.9650(5) 0.066(2) Uani 1 1 d . . . . .
H12A H 1.152219 0.619484 1.021953 0.079 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
Co2 Cl4 2.2726(18) . ?
Co2 Cl3 2.302(2) . ?
Co2 N11 2.025(5) . ?
Co2 N9 2.124(5) . ?
Co2 N13 2.145(5) . ?
Co1 Cl4 2.676(2) 3_666 ?
Co1 N5 1.903(5) . ?
Co1 N12 1.900(5) . ?
Co1 N3 1.911(5) . ?
Co1 N10 1.895(5) . ?
Co3 Cl2 2.291(2) . ?
Co3 Cl1 2.279(2) . ?
Co3 N4 2.037(5) . ?
Co3 N6 2.180(5) . ?
Co3 N2 2.145(6) . ?
N11 C6 1.352(8) . ?
N11 C5 1.344(7) . ?
N1 C14 1.326(8) . ?
N1 C11 1.379(9) . ?
N4 C15 1.337(8) . ?
N4 C16 1.355(8) . ?
N5 H5 0.92(4) . ?
N5 C16 1.288(7) . ?
N9 C4 1.348(7) . ?
N9 C1 1.343(8) . ?
N13 C7 1.329(7) . ?
N13 C8 1.356(7) . ?
N12 H12 0.91(3) . ?
N12 C6 1.284(7) . ?
N8 C4 1.332(7) . ?
N8 C3 1.329(8) . ?
N14 C7 1.332(8) . ?
N14 C10 1.332(8) . ?
N3 H3 0.91(4) . ?
N3 C15 1.284(7) . ?
N6 C17 1.352(7) . ?
N6 C20 1.313(8) . ?
N2 C14 1.316(8) . ?
N2 C13 1.341(8) . ?
N7 C17 1.314(8) . ?
N7 C18 1.342(8) . ?
N10 H10 0.92(3) . ?
N10 C5 1.294(7) . ?
C14 C15 1.507(8) . ?
C4 C5 1.483(8) . ?
C6 C7 1.502(8) . ?
C17 C16 1.479(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.346(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(11) . ?
C3 H3A 0.9300 . ?
C3 C2 1.390(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.347(10) . ?
C10 H10A 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.377(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(11) . ?
C19 H19 0.9300 . ?
C19 C18 1.404(10) . ?
C2 H2 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Co2 Cl3 109.91(8) . . ?
N11 Co2 Cl4 141.61(16) . . ?
N11 Co2 Cl3 108.41(16) . . ?
N11 Co2 N9 77.57(19) . . ?
N11 Co2 N13 77.06(18) . . ?
N9 Co2 Cl4 94.82(14) . . ?
N9 Co2 Cl3 98.00(16) . . ?
N9 Co2 N13 151.90(19) . . ?
N13 Co2 Cl4 97.56(14) . . ?
N13 Co2 Cl3 101.29(15) . . ?
N5 Co1 Cl4 87.34(19) . 3_666 ?
N5 Co1 N3 89.3(2) . . ?
N12 Co1 Cl4 96.91(18) . 3_666 ?
N12 Co1 N5 175.7(3) . . ?
N12 Co1 N3 90.1(2) . . ?
N3 Co1 Cl4 95.08(19) . 3_666 ?
N10 Co1 Cl4 88.3(2) . 3_666 ?
N10 Co1 N5 90.9(2) . . ?
N10 Co1 N12 89.4(2) . . ?
N10 Co1 N3 176.6(3) . . ?
Cl1 Co3 Cl2 112.76(10) . . ?
N4 Co3 Cl2 107.50(18) . . ?
N4 Co3 Cl1 139.74(18) . . ?
N4 Co3 N6 77.31(19) . . ?
N4 Co3 N2 77.3(2) . . ?
N6 Co3 Cl2 100.29(17) . . ?
N6 Co3 Cl1 96.06(14) . . ?
N2 Co3 Cl2 99.80(18) . . ?
N2 Co3 Cl1 94.80(16) . . ?
N2 Co3 N6 151.3(2) . . ?
Co2 Cl4 Co1 116.70(8) . 3_666 ?
C6 N11 Co2 118.9(4) . . ?
C5 N11 Co2 118.2(4) . . ?
C5 N11 C6 122.1(5) . . ?
C14 N1 C11 117.7(6) . . ?
C15 N4 Co3 119.0(4) . . ?
C15 N4 C16 122.8(5) . . ?
C16 N4 Co3 117.9(4) . . ?
Co1 N5 H5 116(6) . . ?
C16 N5 Co1 128.5(4) . . ?
C16 N5 H5 116(6) . . ?
C4 N9 Co2 114.1(4) . . ?
C1 N9 Co2 128.3(5) . . ?
C1 N9 C4 117.5(6) . . ?
C7 N13 Co2 113.9(4) . . ?
C7 N13 C8 116.6(5) . . ?
C8 N13 Co2 129.2(4) . . ?
Co1 N12 H12 116(3) . . ?
C6 N12 Co1 127.9(4) . . ?
C6 N12 H12 116(3) . . ?
C3 N8 C4 115.3(6) . . ?
C10 N14 C7 115.0(6) . . ?
Co1 N3 H3 109(5) . . ?
C15 N3 Co1 127.9(4) . . ?
C15 N3 H3 123(5) . . ?
C17 N6 Co3 112.1(4) . . ?
C20 N6 Co3 130.5(4) . . ?
C20 N6 C17 117.3(6) . . ?
C14 N2 Co3 114.0(4) . . ?
C14 N2 C13 117.4(6) . . ?
C13 N2 Co3 128.5(5) . . ?
C17 N7 C18 117.0(6) . . ?
Co1 N10 H10 119(3) . . ?
C5 N10 Co1 128.9(4) . . ?
C5 N10 H10 113(3) . . ?
N1 C14 C15 117.3(5) . . ?
N2 C14 N1 125.9(6) . . ?
N2 C14 C15 116.7(6) . . ?
N9 C4 C5 115.2(5) . . ?
N8 C4 N9 125.9(6) . . ?
N8 C4 C5 118.8(5) . . ?
N11 C6 C7 112.5(5) . . ?
N12 C6 N11 126.4(5) . . ?
N12 C6 C7 121.1(5) . . ?
N11 C5 C4 113.7(5) . . ?
N10 C5 N11 125.2(5) . . ?
N10 C5 C4 121.1(5) . . ?
N4 C15 C14 112.6(5) . . ?
N3 C15 N4 126.2(6) . . ?
N3 C15 C14 121.2(5) . . ?
N6 C17 C16 116.5(5) . . ?
N7 C17 N6 125.2(6) . . ?
N7 C17 C16 118.3(5) . . ?
N4 C16 C17 114.2(5) . . ?
N5 C16 N4 125.2(5) . . ?
N5 C16 C17 120.6(5) . . ?
N13 C7 N14 126.2(5) . . ?
N13 C7 C6 115.8(5) . . ?
N14 C7 C6 118.0(5) . . ?
N6 C20 H20 118.9 . . ?
N6 C20 C19 122.1(6) . . ?
C19 C20 H20 118.9 . . ?
N13 C8 H8 119.4 . . ?
N13 C8 C9 121.2(6) . . ?
C9 C8 H8 119.4 . . ?
N2 C13 H13 119.7 . . ?
N2 C13 C12 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
N8 C3 H3A 118.2 . . ?
N8 C3 C2 123.6(6) . . ?
C2 C3 H3A 118.2 . . ?
C8 C9 H9 122.3 . . ?
C10 C9 C8 115.4(6) . . ?
C10 C9 H9 122.3 . . ?
N14 C10 C9 125.5(6) . . ?
N14 C10 H10A 117.2 . . ?
C9 C10 H10A 117.2 . . ?
N9 C1 H1 119.7 . . ?
N9 C1 C2 120.6(6) . . ?
C2 C1 H1 119.7 . . ?
N1 C11 H11 120.9 . . ?
C12 C11 N1 118.3(7) . . ?
C12 C11 H11 120.9 . . ?
C20 C19 H19 121.1 . . ?
C20 C19 C18 117.9(6) . . ?
C18 C19 H19 121.1 . . ?
C3 C2 H2 121.5 . . ?
C1 C2 C3 117.0(6) . . ?
C1 C2 H2 121.5 . . ?
N7 C18 C19 120.4(7) . . ?
N7 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?

_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 0.500 -0.382 -0.971 712.7 225.8 ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

