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

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

data_CoCl
_database_code_depnum_ccdc_archive 'CCDC 1950107'
loop_
_audit_author_name
_audit_author_address
'Joydev Acharya'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 Cl2 Co N3, C H4 O'
_chemical_formula_sum            'C23 H29 Cl2 Co N3 O'
_chemical_formula_weight         493.32
_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/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                   16.4698(8)
_cell_length_b                   8.1305(4)
_cell_length_c                   17.6932(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.979(2)
_cell_angle_gamma                90
_cell_volume                     2325.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1155 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8993.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_modifier   .
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-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                5010
_reflns_number_total             5773
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.826
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.058
_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)+(0.0326P)²+2.3342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00B(H00C,H00D), C00D(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00P), C00O(H00Q), C00Q(H00U), C00R(H00V)
2.c Idealised Me refined as rotating group:
 C00M(H00M,H00N,H00O), C00S(H00W,H00X,H00Y), C00U(H00,H,HA)
2.d Idealised tetrahedral OH refined as rotating group:
 O00T(H00Z)
;
_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 0.52048(2) 0.31138(3) 0.29945(2) 0.01157(7) Uani 1 1 d . . . . .
Cl1 Cl 0.59527(3) 0.10634(5) 0.36914(3) 0.01764(10) Uani 1 1 d . . . . .
Cl2 Cl 0.42182(3) 0.15713(6) 0.21807(3) 0.01871(10) Uani 1 1 d . . . . .
N1 N 0.44081(9) 0.49482(19) 0.32112(8) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.60487(9) 0.50033(18) 0.36526(8) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.59427(10) 0.38189(19) 0.22260(9) 0.0155(3) Uani 1 1 d . . . . .
C007 C 0.67762(11) 0.5889(2) 0.50003(10) 0.0142(3) Uani 1 1 d . . . . .
C008 C 0.66796(11) 0.4493(2) 0.25311(11) 0.0161(4) Uani 1 1 d . . . . .
C009 C 0.75854(12) 0.5285(2) 0.52578(10) 0.0174(4) Uani 1 1 d . . . . .
C00A C 0.68359(11) 0.4781(2) 0.33873(10) 0.0154(4) Uani 1 1 d . . . . .
H00A H 0.713786 0.383106 0.365588 0.018 Uiso 1 1 calc R . . . .
H00B H 0.718386 0.577332 0.351387 0.018 Uiso 1 1 calc R . . . .
C00B C 0.61330(11) 0.4811(2) 0.45075(10) 0.0137(3) Uani 1 1 d . . . . .
H00C H 0.626898 0.364822 0.464111 0.016 Uiso 1 1 calc R . . . .
H00D H 0.558928 0.504498 0.464502 0.016 Uiso 1 1 calc R . . . .
C00C C 0.47360(11) 0.6474(2) 0.33061(10) 0.0145(3) Uani 1 1 d . . . . .
C00D C 0.56615(11) 0.6577(2) 0.33723(10) 0.0145(3) Uani 1 1 d . . . . .
H00E H 0.579412 0.683750 0.286280 0.017 Uiso 1 1 calc R . . . .
H00F H 0.588452 0.746972 0.373322 0.017 Uiso 1 1 calc R . . . .
C00E C 0.81920(13) 0.6331(3) 0.56542(11) 0.0217(4) Uani 1 1 d . . . . .
H00G H 0.873573 0.591757 0.582329 0.026 Uiso 1 1 calc R . . . .
C00F C 0.65824(12) 0.7482(2) 0.52265(10) 0.0168(4) Uani 1 1 d . . . . .
C00G C 0.80255(13) 0.7961(3) 0.58096(11) 0.0228(4) Uani 1 1 d . . . . .
C00H C 0.35824(11) 0.4778(2) 0.31282(10) 0.0170(4) Uani 1 1 d . . . . .
H00H H 0.335203 0.370377 0.307706 0.020 Uiso 1 1 calc R . . . .
C00I C 0.42466(13) 0.7868(2) 0.32930(11) 0.0204(4) Uani 1 1 d . . . . .
H00I H 0.449014 0.893009 0.335657 0.024 Uiso 1 1 calc R . . . .
C00J C 0.72155(14) 0.8494(2) 0.56082(11) 0.0216(4) Uani 1 1 d . . . . .
H00J H 0.708518 0.958690 0.573381 0.026 Uiso 1 1 calc R . . . .
C00K C 0.33993(13) 0.7680(3) 0.31858(11) 0.0234(4) Uani 1 1 d . . . . .
H00K H 0.305175 0.861899 0.316065 0.028 Uiso 1 1 calc R . . . .
C00L C 0.30568(12) 0.6112(3) 0.31147(11) 0.0214(4) Uani 1 1 d . . . . .
H00L H 0.247656 0.595847 0.305824 0.026 Uiso 1 1 calc R . . . .
C00M C 0.78223(13) 0.3502(3) 0.51792(12) 0.0239(4) Uani 1 1 d . . . . .
H00M H 0.735675 0.279239 0.523662 0.036 Uiso 1 1 calc GR . . . .
H00N H 0.830221 0.323299 0.557934 0.036 Uiso 1 1 calc GR . . . .
H00O H 0.796129 0.332547 0.467082 0.036 Uiso 1 1 calc GR . . . .
C00N C 0.72699(13) 0.4826(3) 0.20837(12) 0.0229(4) Uani 1 1 d . . . . .
H00P H 0.778540 0.530640 0.230767 0.027 Uiso 1 1 calc R . . . .
C00O C 0.57745(13) 0.3475(3) 0.14719(11) 0.0212(4) Uani 1 1 d . . . . .
H00Q H 0.525086 0.301614 0.125697 0.025 Uiso 1 1 calc R . . . .
C00P C 0.57119(14) 0.8133(3) 0.51410(13) 0.0225(4) Uani 1 1 d . . . . .
C00Q C 0.63328(14) 0.3761(3) 0.09947(12) 0.0265(5) Uani 1 1 d . . . . .
H00U H 0.619795 0.349461 0.046278 0.032 Uiso 1 1 calc R . . . .
C00R C 0.70931(14) 0.4445(3) 0.13072(12) 0.0279(5) Uani 1 1 d . . . . .
H00V H 0.748887 0.465012 0.099192 0.033 Uiso 1 1 calc R . . . .
C00S C 0.87044(16) 0.9097(3) 0.61969(13) 0.0358(6) Uani 1 1 d . . . . .
H00W H 0.910889 0.847033 0.656383 0.054 Uiso 1 1 calc GR . . . .
H00X H 0.846583 0.996596 0.647067 0.054 Uiso 1 1 calc GR . . . .
H00Y H 0.897889 0.959289 0.580737 0.054 Uiso 1 1 calc GR . . . .
O00T O 0.5476(2) 0.8698(3) 0.18374(14) 0.0974(12) Uani 1 1 d . . . . .
H00Z H 0.521440 0.951756 0.195426 0.146 Uiso 1 1 calc GR . . . .
C00U C 0.5664(2) 0.8932(4) 0.11251(19) 0.0556(8) Uani 1 1 d . . . . .
H00 H 0.517784 0.936537 0.077420 0.083 Uiso 1 1 calc GR . . . .
H H 0.582629 0.788062 0.092734 0.083 Uiso 1 1 calc GR . . . .
HA H 0.612107 0.971675 0.116297 0.083 Uiso 1 1 calc GR . . . .
H00R H 0.565(2) 0.905(4) 0.487(2) 0.063(10) Uiso 1 1 d . . . . .
H00S H 0.530(2) 0.744(4) 0.4911(19) 0.062(10) Uiso 1 1 d . . . . .
H00T H 0.561(2) 0.839(4) 0.561(2) 0.068(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2888(5) . ?
Co1 Cl2 2.3228(5) . ?
Co1 N1 2.0699(15) . ?
Co1 N2 2.2430(15) . ?
Co1 N3 2.0698(16) . ?
N1 C00C 1.351(2) . ?
N1 C00H 1.347(2) . ?
N2 C00A 1.472(2) . ?
N2 C00B 1.501(2) . ?
N2 C00D 1.473(2) . ?
N3 C008 1.347(2) . ?
N3 C00O 1.340(2) . ?
C007 C009 1.412(3) . ?
C007 C00B 1.516(2) . ?
C007 C00F 1.410(3) . ?
C008 C00A 1.506(2) . ?
C008 C00N 1.392(3) . ?
C009 C00E 1.395(3) . ?
C009 C00M 1.515(3) . ?
C00A H00A 0.9900 . ?
C00A H00B 0.9900 . ?
C00B H00C 0.9900 . ?
C00B H00D 0.9900 . ?
C00C C00D 1.509(3) . ?
C00C C00I 1.388(3) . ?
C00D H00E 0.9900 . ?
C00D H00F 0.9900 . ?
C00E H00G 0.9500 . ?
C00E C00G 1.391(3) . ?
C00F C00J 1.397(3) . ?
C00F C00P 1.508(3) . ?
C00G C00J 1.384(3) . ?
C00G C00S 1.511(3) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.385(3) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.380(3) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00L 1.391(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00N H00P 0.9500 . ?
C00N C00R 1.384(3) . ?
C00O H00Q 0.9500 . ?
C00O C00Q 1.381(3) . ?
C00P H00R 0.88(4) . ?
C00P H00S 0.91(4) . ?
C00P H00T 0.90(4) . ?
C00Q H00U 0.9500 . ?
C00Q C00R 1.385(3) . ?
C00R H00V 0.9500 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
O00T H00Z 0.8400 . ?
O00T C00U 1.367(4) . ?
C00U H00 0.9800 . ?
C00U H 0.9800 . ?
C00U HA 0.9800 . ?

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 100.478(19) . . ?
N1 Co1 Cl1 136.06(4) . . ?
N1 Co1 Cl2 96.35(4) . . ?
N1 Co1 N2 76.25(6) . . ?
N2 Co1 Cl1 90.14(4) . . ?
N2 Co1 Cl2 169.34(4) . . ?
N3 Co1 Cl1 103.45(5) . . ?
N3 Co1 Cl2 99.86(5) . . ?
N3 Co1 N1 113.23(6) . . ?
N3 Co1 N2 76.59(6) . . ?
C00C N1 Co1 115.61(12) . . ?
C00H N1 Co1 124.64(13) . . ?
C00H N1 C00C 118.63(16) . . ?
C00A N2 Co1 104.29(10) . . ?
C00A N2 C00B 113.00(14) . . ?
C00A N2 C00D 110.51(14) . . ?
C00B N2 Co1 112.41(10) . . ?
C00D N2 Co1 103.56(10) . . ?
C00D N2 C00B 112.39(14) . . ?
C008 N3 Co1 116.51(12) . . ?
C00O N3 Co1 124.09(13) . . ?
C00O N3 C008 118.93(16) . . ?
C009 C007 C00B 119.85(16) . . ?
C00F C007 C009 118.59(17) . . ?
C00F C007 C00B 121.54(17) . . ?
N3 C008 C00A 115.77(16) . . ?
N3 C008 C00N 121.65(17) . . ?
C00N C008 C00A 122.52(17) . . ?
C007 C009 C00M 123.16(17) . . ?
C00E C009 C007 119.47(18) . . ?
C00E C009 C00M 117.21(18) . . ?
N2 C00A C008 110.35(15) . . ?
N2 C00A H00A 109.6 . . ?
N2 C00A H00B 109.6 . . ?
C008 C00A H00A 109.6 . . ?
C008 C00A H00B 109.6 . . ?
H00A C00A H00B 108.1 . . ?
N2 C00B C007 116.10(14) . . ?
N2 C00B H00C 108.3 . . ?
N2 C00B H00D 108.3 . . ?
C007 C00B H00C 108.3 . . ?
C007 C00B H00D 108.3 . . ?
H00C C00B H00D 107.4 . . ?
N1 C00C C00D 115.77(15) . . ?
N1 C00C C00I 122.04(17) . . ?
C00I C00C C00D 122.06(17) . . ?
N2 C00D C00C 110.13(14) . . ?
N2 C00D H00E 109.6 . . ?
N2 C00D H00F 109.6 . . ?
C00C C00D H00E 109.6 . . ?
C00C C00D H00F 109.6 . . ?
H00E C00D H00F 108.1 . . ?
C009 C00E H00G 119.0 . . ?
C00G C00E C009 122.05(19) . . ?
C00G C00E H00G 119.0 . . ?
C007 C00F C00P 123.76(18) . . ?
C00J C00F C007 119.33(18) . . ?
C00J C00F C00P 116.71(18) . . ?
C00E C00G C00S 121.0(2) . . ?
C00J C00G C00E 117.69(18) . . ?
C00J C00G C00S 121.3(2) . . ?
N1 C00H H00H 118.8 . . ?
N1 C00H C00L 122.45(18) . . ?
C00L C00H H00H 118.8 . . ?
C00C C00I H00I 120.6 . . ?
C00K C00I C00C 118.74(19) . . ?
C00K C00I H00I 120.6 . . ?
C00F C00J H00J 118.9 . . ?
C00G C00J C00F 122.27(19) . . ?
C00G C00J H00J 118.9 . . ?
C00I C00K H00K 120.1 . . ?
C00I C00K C00L 119.71(19) . . ?
C00L C00K H00K 120.1 . . ?
C00H C00L C00K 118.36(18) . . ?
C00H C00L H00L 120.8 . . ?
C00K C00L H00L 120.8 . . ?
C009 C00M H00M 109.5 . . ?
C009 C00M H00N 109.5 . . ?
C009 C00M H00O 109.5 . . ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C008 C00N H00P 120.6 . . ?
C00R C00N C008 118.89(19) . . ?
C00R C00N H00P 120.6 . . ?
N3 C00O H00Q 118.7 . . ?
N3 C00O C00Q 122.55(19) . . ?
C00Q C00O H00Q 118.7 . . ?
C00F C00P H00R 111(2) . . ?
C00F C00P H00S 116(2) . . ?
C00F C00P H00T 109(2) . . ?
H00R C00P H00S 106(3) . . ?
H00R C00P H00T 106(3) . . ?
H00S C00P H00T 108(3) . . ?
C00O C00Q H00U 120.7 . . ?
C00O C00Q C00R 118.69(19) . . ?
C00R C00Q H00U 120.7 . . ?
C00N C00R C00Q 119.29(19) . . ?
C00N C00R H00V 120.4 . . ?
C00Q C00R H00V 120.4 . . ?
C00G C00S H00W 109.5 . . ?
C00G C00S H00X 109.5 . . ?
C00G C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C00U O00T H00Z 109.5 . . ?
O00T C00U H00 109.5 . . ?
O00T C00U H 109.5 . . ?
O00T C00U HA 109.5 . . ?
H00 C00U H 109.5 . . ?
H00 C00U HA 109.5 . . ?
H C00U HA 109.5 . . ?

_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_CoNCS
_database_code_depnum_ccdc_archive 'CCDC 1950109'
loop_
_audit_author_name
_audit_author_address
'Joydev Acharya'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 Co N5 S2'
_chemical_formula_sum            'C24 H25 Co N5 S2'
_chemical_formula_weight         506.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H14N2O2Co2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.47120(10)
_cell_length_b                   9.4205(2)
_cell_length_c                   15.8080(2)
_cell_angle_alpha                101.4480(10)
_cell_angle_beta                 91.1720(10)
_cell_angle_gamma                102.3220(10)
_cell_volume                     1205.34(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10508
_cell_measurement_temperature    119.97(10)
_cell_measurement_theta_max      28.5940
_cell_measurement_theta_min      2.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             526
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -3 -11 0.1902
3 -5 21 0.0903
-10 2 13 0.1275
-5 6 -20 0.0664
0 -3 -20 0.0920
-3 -11 14 0.1579
0 4 19 0.1181
2 12 -4 0.0791
1 -13 0 0.1804
9 -7 -11 0.1815
-1 -3 22 0.0885

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.179
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
10.4050 -2.5650 -11.0616 -0.8105 -0.1465 0.5671
3.3539 -5.2715 20.9896 -0.3916 -0.0710 -0.9174
-9.6653 1.8327 13.3135 0.7368 0.1331 -0.6629
-5.1351 5.7930 -19.5517 0.5328 0.0965 0.8407
0.1238 -3.0117 -20.1526 0.0902 -0.5010 0.8608
-2.5262 -10.7962 13.5082 0.1301 -0.7176 -0.6842
0.1887 4.4171 18.8657 -0.1082 0.6003 -0.7924
2.4624 12.1117 -4.4279 -0.1701 0.9399 0.2960
1.0065 -13.0119 -0.0010 -0.0963 -1.0021 -0.0749
9.0097 -7.0039 -11.0063 -0.6992 -0.5213 0.5222
-0.9888 -3.0072 22.0138 -0.0337 0.0363 -0.9896

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.869
_diffrn_reflns_theta_min         2.719
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  27.00   0.50    1.71    --   10.50 -24.00  28.00   54
  2  ω     35.00  61.00   0.50    1.71    --  -10.90  24.00-166.00   52
  3  ω    -12.00  24.00   0.50    1.71    --  -10.90 -24.00  28.00   72
  4  ω    -76.00 -51.00   0.50    1.71    --  -10.90 -24.00  28.00   50
  5  ω     50.00  99.00   0.50    1.71    --   10.50  77.00  60.00   98
  6  ω    -14.00  11.00   0.50    1.71    --   10.50  24.00-166.00   50
  7  ω    -19.00  97.00   0.50    1.71    --   10.50  57.00  60.00  232
  8  ω     51.00  99.00   0.50    1.71    --   10.50  77.00 120.00   96
  9  ω     50.00  96.00   0.50    1.71    --   10.50  77.00   0.00   92
 10  ω     52.00  83.00   0.50    1.71    --   10.50  77.00-150.00   62
 11  ω    -50.00   7.00   0.50    1.71    --  -10.90 -82.00   0.00  114
 12  ω    -27.00   5.00   0.50    1.71    --  -10.90 -82.00-120.00   64
 13  ω    -53.00  29.00   0.50    1.71    --  -10.90 -77.00 120.00  164
 14  ω    -50.00 -25.00   0.50    1.71    --  -10.90 -82.00-150.00   50
 15  ω    -59.00   6.00   0.50    1.71    --  -10.90 -82.00 -90.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0831137000
_diffrn_orient_matrix_UB_12      0.0009761000
_diffrn_orient_matrix_UB_13      -0.0051311000
_diffrn_orient_matrix_UB_21      0.0193552000
_diffrn_orient_matrix_UB_22      0.0785110000
_diffrn_orient_matrix_UB_23      0.0132445000
_diffrn_orient_matrix_UB_31      0.0097258000
_diffrn_orient_matrix_UB_32      0.0065131000
_diffrn_orient_matrix_UB_33      -0.0436254000
_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                4887
_reflns_number_total             5549
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.072
_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)+(0.0374P)²+0.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00O(H00H,H00M), C00P(H00N,H00O)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
2.c Idealised Me refined as rotating group:
 C00N(H00D,H00E,H00G), C00R(H00P,H00Q,H00R)
;
_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 0.40295(3) 0.62418(2) 0.32639(2) 0.01818(8) Uani 1 1 d . . . . .
S002 S 0.84994(6) 0.65465(6) 0.50769(3) 0.03111(12) Uani 1 1 d . . . . .
S003 S 0.63468(7) 0.98259(6) 0.16358(4) 0.04114(14) Uani 1 1 d . . . . .
N3 N 0.33193(17) 0.74593(15) 0.43644(9) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.27335(16) 0.41093(15) 0.28795(9) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.15376(16) 0.65336(14) 0.28165(9) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.49738(18) 0.77019(17) 0.25620(10) 0.0248(3) Uani 1 1 d . . . . .
N5 N 0.60651(19) 0.58314(18) 0.37671(10) 0.0286(3) Uani 1 1 d . . . . .
C009 C 0.2284(2) 0.83007(18) 0.42324(11) 0.0213(3) Uani 1 1 d . . . . .
C00A C 0.1110(2) 0.39041(18) 0.28566(10) 0.0182(3) Uani 1 1 d . . . . .
C00B C 0.03930(19) 0.50910(18) 0.12993(10) 0.0185(3) Uani 1 1 d . . . . .
C00C C 0.3395(2) 0.29191(19) 0.26727(11) 0.0228(4) Uani 1 1 d . . . . .
H00C H 0.451728 0.306350 0.269502 0.027 Uiso 1 1 calc R . . . .
C00D C 0.1352(2) 0.42096(19) 0.08280(10) 0.0202(3) Uani 1 1 d . . . . .
C00E C -0.1308(2) 0.4611(2) 0.12012(11) 0.0216(4) Uani 1 1 d . . . . .
C00F C 0.0110(2) 0.24990(19) 0.26335(11) 0.0225(4) Uani 1 1 d . . . . .
H00F H -0.100913 0.237493 0.263250 0.027 Uiso 1 1 calc R . . . .
C00G C 0.04898(19) 0.52946(18) 0.31271(11) 0.0184(3) Uani 1 1 d . . . . .
H00A H -0.061189 0.513597 0.288696 0.022 Uiso 1 1 calc R . . . .
H00B H 0.048446 0.554187 0.375248 0.022 Uiso 1 1 calc R . . . .
C00H C 0.7067(2) 0.61214(19) 0.43030(12) 0.0243(4) Uani 1 1 d . . . . .
C00I C 0.0611(2) 0.2846(2) 0.03089(11) 0.0242(4) Uani 1 1 d . . . . .
H00I H 0.125423 0.226557 0.000047 0.029 Uiso 1 1 calc R . . . .
C00J C 0.2026(2) 0.9450(2) 0.48771(13) 0.0289(4) Uani 1 1 d . . . . .
H00J H 0.133722 1.004717 0.476448 0.035 Uiso 1 1 calc R . . . .
C00K C -0.1993(2) 0.3225(2) 0.06885(11) 0.0243(4) Uani 1 1 d . . . . .
H00K H -0.311332 0.289233 0.064702 0.029 Uiso 1 1 calc R . . . .
C00L C 0.4048(2) 0.7682(2) 0.51624(12) 0.0261(4) Uani 1 1 d . . . . .
H00L H 0.473852 0.707805 0.526122 0.031 Uiso 1 1 calc R . . . .
C00M C 0.5548(2) 0.85737(19) 0.21724(11) 0.0223(4) Uani 1 1 d . . . . .
C00N C 0.3169(2) 0.4712(2) 0.08456(12) 0.0268(4) Uani 1 1 d . . . . .
H00D H 0.344064 0.554158 0.056725 0.040 Uiso 1 1 calc GR . . . .
H00E H 0.361342 0.391109 0.054611 0.040 Uiso 1 1 calc GR . . . .
H00G H 0.360859 0.500203 0.143450 0.040 Uiso 1 1 calc GR . . . .
C00O C 0.1460(2) 0.79925(18) 0.33427(12) 0.0232(4) Uani 1 1 d . . . . .
H00H H 0.033365 0.804130 0.339662 0.028 Uiso 1 1 calc R . . . .
H00M H 0.196135 0.876183 0.304412 0.028 Uiso 1 1 calc R . . . .
C00P C 0.1151(2) 0.65639(18) 0.18791(11) 0.0208(3) Uani 1 1 d . . . . .
H00N H 0.042646 0.723056 0.186683 0.025 Uiso 1 1 calc R . . . .
H00O H 0.214710 0.698100 0.163881 0.025 Uiso 1 1 calc R . . . .
C00Q C -0.1059(2) 0.2321(2) 0.02365(11) 0.0249(4) Uani 1 1 d . . . . .
C00R C -0.2428(2) 0.5574(2) 0.15948(13) 0.0292(4) Uani 1 1 d . . . . .
H00P H -0.212625 0.593588 0.220060 0.044 Uiso 1 1 calc GR . . . .
H00Q H -0.352194 0.500075 0.152038 0.044 Uiso 1 1 calc GR . . . .
H00R H -0.234698 0.639939 0.131387 0.044 Uiso 1 1 calc GR . . . .
C00S C 0.2799(2) 0.9695(2) 0.56825(13) 0.0339(5) Uani 1 1 d . . . . .
H00S H 0.265105 1.046811 0.611902 0.041 Uiso 1 1 calc R . . . .
C00T C 0.2472(2) 0.1496(2) 0.24291(12) 0.0280(4) Uani 1 1 d . . . . .
H00T H 0.295960 0.069277 0.227888 0.034 Uiso 1 1 calc R . . . .
C00U C 0.3802(2) 0.8775(2) 0.58355(12) 0.0323(4) Uani 1 1 d . . . . .
H00U H 0.430055 0.889244 0.638235 0.039 Uiso 1 1 calc R . . . .
C00V C 0.0800(2) 0.12840(19) 0.24125(12) 0.0277(4) Uani 1 1 d . . . . .
H00V H 0.014880 0.033247 0.225394 0.033 Uiso 1 1 calc R . . . .
C00W C -0.1838(3) 0.0837(2) -0.03241(14) 0.0375(5) Uani 1 1 d . . . . .
H00W H -0.223(3) 0.016(3) 0.0030(17) 0.053(7) Uiso 1 1 d . . . . .
H00X H -0.102(3) 0.041(3) -0.0690(18) 0.058(8) Uiso 1 1 d . . . . .
H00Y H -0.268(4) 0.093(3) -0.069(2) 0.070(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.0614(14) . ?
Co1 N1 2.0389(14) . ?
Co1 N2 2.3012(14) . ?
Co1 N4 1.9838(16) . ?
Co1 N5 2.0264(16) . ?
S002 C00H 1.633(2) . ?
S003 C00M 1.6276(19) . ?
N3 C009 1.340(2) . ?
N3 C00L 1.350(2) . ?
N1 C00A 1.346(2) . ?
N1 C00C 1.345(2) . ?
N2 C00G 1.481(2) . ?
N2 C00O 1.474(2) . ?
N2 C00P 1.518(2) . ?
N4 C00M 1.154(2) . ?
N5 C00H 1.137(2) . ?
C009 C00J 1.389(2) . ?
C009 C00O 1.503(2) . ?
C00A C00F 1.385(2) . ?
C00A C00G 1.502(2) . ?
C00B C00D 1.404(2) . ?
C00B C00E 1.411(2) . ?
C00B C00P 1.506(2) . ?
C00C C00T 1.376(3) . ?
C00D C00I 1.391(3) . ?
C00D C00N 1.508(2) . ?
C00E C00K 1.391(3) . ?
C00E C00R 1.510(2) . ?
C00F C00V 1.382(3) . ?
C00I C00Q 1.390(3) . ?
C00J C00S 1.374(3) . ?
C00K C00Q 1.389(3) . ?
C00L C00U 1.379(3) . ?
C00Q C00W 1.505(3) . ?
C00S C00U 1.386(3) . ?
C00T C00V 1.387(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N2 77.34(5) . . ?
N1 Co1 N3 115.76(5) . . ?
N1 Co1 N2 76.90(5) . . ?
N4 Co1 N3 105.86(6) . . ?
N4 Co1 N1 129.89(6) . . ?
N4 Co1 N2 86.69(5) . . ?
N4 Co1 N5 100.77(6) . . ?
N5 Co1 N3 99.20(6) . . ?
N5 Co1 N1 98.93(6) . . ?
N5 Co1 N2 172.44(6) . . ?
C009 N3 Co1 115.57(11) . . ?
C009 N3 C00L 118.64(15) . . ?
C00L N3 Co1 124.44(12) . . ?
C00A N1 Co1 116.62(11) . . ?
C00C N1 Co1 124.36(12) . . ?
C00C N1 C00A 119.00(14) . . ?
C00G N2 Co1 99.28(9) . . ?
C00G N2 C00P 114.05(13) . . ?
C00O N2 Co1 102.49(10) . . ?
C00O N2 C00G 112.04(13) . . ?
C00O N2 C00P 107.49(12) . . ?
C00P N2 Co1 120.91(10) . . ?
C00M N4 Co1 178.21(15) . . ?
C00H N5 Co1 149.24(15) . . ?
N3 C009 C00J 121.69(17) . . ?
N3 C009 C00O 117.17(14) . . ?
C00J C009 C00O 121.09(16) . . ?
N1 C00A C00F 121.58(15) . . ?
N1 C00A C00G 114.98(14) . . ?
C00F C00A C00G 123.38(15) . . ?
C00D C00B C00E 119.27(16) . . ?
C00D C00B C00P 120.98(15) . . ?
C00E C00B C00P 119.71(15) . . ?
N1 C00C C00T 122.39(17) . . ?
C00B C00D C00N 122.09(16) . . ?
C00I C00D C00B 119.39(16) . . ?
C00I C00D C00N 118.49(15) . . ?
C00B C00E C00R 122.56(16) . . ?
C00K C00E C00B 119.19(15) . . ?
C00K C00E C00R 118.18(16) . . ?
C00V C00F C00A 119.00(17) . . ?
N2 C00G C00A 109.74(13) . . ?
N5 C00H S002 179.58(18) . . ?
C00Q C00I C00D 122.11(16) . . ?
C00S C00J C009 119.38(18) . . ?
C00Q C00K C00E 122.14(16) . . ?
N3 C00L C00U 122.27(18) . . ?
N4 C00M S003 178.95(17) . . ?
N2 C00O C009 113.43(14) . . ?
C00B C00P N2 116.13(13) . . ?
C00I C00Q C00W 121.33(18) . . ?
C00K C00Q C00I 117.76(16) . . ?
C00K C00Q C00W 120.90(18) . . ?
C00J C00S C00U 119.07(17) . . ?
C00C C00T C00V 118.57(16) . . ?
C00L C00U C00S 118.80(18) . . ?
C00F C00V C00T 119.43(16) . . ?

_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_ZnCl
_database_code_depnum_ccdc_archive 'CCDC 1950110'
loop_
_audit_author_name
_audit_author_address
'Joydev Acharya'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 Cl2 N3 Zn'
_chemical_formula_sum            'C22 H25 Cl2 N3 Zn'
_chemical_formula_weight         467.72
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3183(14)
_cell_length_b                   10.3241(18)
_cell_length_c                   13.067(2)
_cell_angle_alpha                98.325(5)
_cell_angle_beta                 92.150(5)
_cell_angle_gamma                110.353(5)
_cell_volume                     1036.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8434
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0980 after correction.
The Ratio of minimum to maximum transmission is 0.6217.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15060
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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                4319
_reflns_number_total             5151
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.353
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.040
_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)+(0.1275P)²+0.5552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N006) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N005) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C009) = Uanis(C00L)
3.a Secondary CH2 refined with riding coordinates:
 C00F(H00a,H00b), C00J(H00h,H00j), C00Q(H00s,H00t)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00q), C00P(H00r), C00R(H00u)
3.c Idealised Me refined as rotating group:
 C00H(H00c,H00d,H00f), C00N(H00n,H00o,H00p), C00S(H00v,H00w,H00x)
;
_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
Zn01 Zn 0.26016(5) 0.07138(4) 0.26090(3) 0.01193(16) Uani 1 1 d . . . . .
Cl02 Cl 0.28350(11) -0.13947(9) 0.27949(7) 0.0146(2) Uani 1 1 d . . . . .
Cl03 Cl 0.00092(12) 0.05049(12) 0.18342(7) 0.0226(2) Uani 1 1 d . . . . .
N004 N 0.2314(4) 0.1477(3) 0.4136(2) 0.0127(6) Uani 1 1 d . . . . .
N005 N 0.4201(4) 0.1307(3) 0.1459(2) 0.0121(6) Uani 1 1 d . U . . .
N006 N 0.5543(4) 0.2210(3) 0.3507(2) 0.0098(6) Uani 1 1 d . U . . .
C007 C 0.6893(5) 0.4533(4) 0.2917(3) 0.0104(7) Uani 1 1 d . . . . .
C008 C 0.9157(5) 0.5593(4) 0.1855(3) 0.0144(7) Uani 1 1 d . . . . .
H008 H 1.033184 0.586359 0.171899 0.017 Uiso 1 1 calc R . . . .
C009 C 0.5913(5) 0.1683(4) 0.1669(3) 0.0125(5) Uani 1 1 d . . . . .
C00A C 0.3608(5) 0.1675(4) 0.4867(3) 0.0124(7) Uani 1 1 d . . . . .
C00B C 0.8647(5) 0.4970(4) 0.2729(3) 0.0132(7) Uani 1 1 d . . . . .
C00C C 0.8001(5) 0.5825(4) 0.1185(3) 0.0144(7) Uani 1 1 d . . . . .
C00D C 0.5735(5) 0.4833(4) 0.2269(3) 0.0131(7) Uani 1 1 d . . . . .
C00E C 0.3421(5) 0.1939(4) 0.5913(3) 0.0141(7) Uani 1 1 d . . . . .
H00E H 0.434270 0.207316 0.641658 0.017 Uiso 1 1 calc R . . . .
C00F C 0.6278(5) 0.3767(4) 0.3811(3) 0.0136(7) Uani 1 1 d . . . . .
H00A H 0.725725 0.401835 0.434768 0.016 Uiso 1 1 calc R . . . .
H00B H 0.538961 0.408983 0.412579 0.016 Uiso 1 1 calc R . . . .
C00G C 0.6294(5) 0.5467(4) 0.1410(3) 0.0148(7) Uani 1 1 d . . . . .
H00G H 0.549602 0.565773 0.097107 0.018 Uiso 1 1 calc R . . . .
C00H C 0.3867(5) 0.4515(4) 0.2498(3) 0.0181(8) Uani 1 1 d . . . . .
H00C H 0.326021 0.349744 0.238769 0.027 Uiso 1 1 calc GR . . . .
H00D H 0.331085 0.492966 0.203213 0.027 Uiso 1 1 calc GR . . . .
H00F H 0.382872 0.491179 0.322058 0.027 Uiso 1 1 calc GR . . . .
C00I C 0.3578(5) 0.1262(4) 0.0477(3) 0.0151(7) Uani 1 1 d . . . . .
H00I H 0.236991 0.099222 0.032279 0.018 Uiso 1 1 calc R . . . .
C00J C 0.6515(5) 0.1641(4) 0.2768(3) 0.0127(7) Uani 1 1 d . . . . .
H00H H 0.633905 0.066286 0.284591 0.015 Uiso 1 1 calc R . . . .
H00J H 0.776001 0.220129 0.291527 0.015 Uiso 1 1 calc R . . . .
C00K C 0.0823(5) 0.1559(4) 0.4439(3) 0.0159(7) Uani 1 1 d . . . . .
H00K H -0.008576 0.141869 0.392351 0.019 Uiso 1 1 calc R . . . .
C00L C 0.7048(5) 0.2025(4) 0.0916(3) 0.0125(5) Uani 1 1 d . . . . .
H00L H 0.825111 0.227815 0.108304 0.015 Uiso 1 1 calc R . . . .
C00M C 0.1860(5) 0.2007(4) 0.6220(3) 0.0187(8) Uani 1 1 d . . . . .
H00M H 0.169754 0.216404 0.693708 0.022 Uiso 1 1 calc R . . . .
C00N C 0.8611(6) 0.6517(4) 0.0254(3) 0.0214(8) Uani 1 1 d . . . . .
H00N H 0.933742 0.750027 0.049077 0.032 Uiso 1 1 calc GR . . . .
H00O H 0.761230 0.646652 -0.019421 0.032 Uiso 1 1 calc GR . . . .
H00P H 0.927700 0.603063 -0.013706 0.032 Uiso 1 1 calc GR . . . .
C00O C 0.0562(5) 0.1843(4) 0.5478(3) 0.0182(8) Uani 1 1 d . . . . .
H00Q H -0.049354 0.192258 0.567160 0.022 Uiso 1 1 calc R . . . .
C00P C 0.6402(5) 0.1992(4) -0.0083(3) 0.0167(8) Uani 1 1 d . . . . .
H00R H 0.715542 0.223763 -0.060966 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.5256(5) 0.1582(4) 0.4452(3) 0.0120(7) Uani 1 1 d . . . . .
H00S H 0.624283 0.208448 0.498235 0.014 Uiso 1 1 calc R . . . .
H00T H 0.515858 0.058891 0.429412 0.014 Uiso 1 1 calc R . . . .
C00R C 0.4633(6) 0.1594(4) -0.0302(3) 0.0184(8) Uani 1 1 d . . . . .
H00U H 0.415825 0.155246 -0.098452 0.022 Uiso 1 1 calc R . . . .
C00S C 1.0034(5) 0.4822(5) 0.3421(3) 0.0251(9) Uani 1 1 d . . . . .
H00V H 0.971389 0.485405 0.413562 0.038 Uiso 1 1 calc GR . . . .
H00W H 1.112240 0.559170 0.339705 0.038 Uiso 1 1 calc GR . . . .
H00X H 1.017048 0.392544 0.318126 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Cl02 2.2977(10) . ?
Zn01 Cl03 2.2740(10) . ?
Zn01 N004 2.091(3) . ?
Zn01 N005 2.063(3) . ?
Zn01 N006 2.526(3) . ?
N004 C00A 1.351(5) . ?
N004 C00K 1.342(5) . ?
N005 C009 1.345(5) . ?
N005 C00I 1.353(5) . ?
N006 C00F 1.493(4) . ?
N006 C00J 1.468(4) . ?
N006 C00Q 1.465(4) . ?
C007 C00B 1.413(5) . ?
C007 C00D 1.400(5) . ?
C007 C00F 1.511(5) . ?
C008 H008 0.9500 . ?
C008 C00B 1.398(5) . ?
C008 C00C 1.381(5) . ?
C009 C00J 1.515(5) . ?
C009 C00L 1.387(5) . ?
C00A C00E 1.380(5) . ?
C00A C00Q 1.522(5) . ?
C00B C00S 1.502(5) . ?
C00C C00G 1.392(5) . ?
C00C C00N 1.514(5) . ?
C00D C00G 1.395(5) . ?
C00D C00H 1.523(5) . ?
C00E H00E 0.9500 . ?
C00E C00M 1.395(5) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00G H00G 0.9500 . ?
C00H H00C 0.9800 . ?
C00H H00D 0.9800 . ?
C00H H00F 0.9800 . ?
C00I H00I 0.9500 . ?
C00I C00R 1.373(5) . ?
C00J H00H 0.9900 . ?
C00J H00J 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00O 1.389(5) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.384(5) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.372(6) . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00O H00Q 0.9500 . ?
C00P H00R 0.9500 . ?
C00P C00R 1.390(6) . ?
C00Q H00S 0.9900 . ?
C00Q H00T 0.9900 . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?

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
Cl02 Zn01 N006 95.63(7) . . ?
Cl03 Zn01 Cl02 113.67(4) . . ?
Cl03 Zn01 N006 150.60(7) . . ?
N004 Zn01 Cl02 101.08(8) . . ?
N004 Zn01 Cl03 99.32(9) . . ?
N004 Zn01 N006 71.47(11) . . ?
N005 Zn01 Cl02 101.82(8) . . ?
N005 Zn01 Cl03 101.67(9) . . ?
N005 Zn01 N004 139.26(12) . . ?
N005 Zn01 N006 73.12(11) . . ?
C00A N004 Zn01 117.2(2) . . ?
C00K N004 Zn01 122.9(3) . . ?
C00K N004 C00A 119.0(3) . . ?
C009 N005 Zn01 119.4(2) . . ?
C009 N005 C00I 118.5(3) . . ?
C00I N005 Zn01 122.0(3) . . ?
C00F N006 Zn01 128.0(2) . . ?
C00J N006 Zn01 95.8(2) . . ?
C00J N006 C00F 114.0(3) . . ?
C00Q N006 Zn01 94.3(2) . . ?
C00Q N006 C00F 108.7(3) . . ?
C00Q N006 C00J 114.8(3) . . ?
C00B C007 C00F 120.4(3) . . ?
C00D C007 C00B 119.0(3) . . ?
C00D C007 C00F 120.5(3) . . ?
C00B C008 H008 119.1 . . ?
C00C C008 H008 119.1 . . ?
C00C C008 C00B 121.9(3) . . ?
N005 C009 C00J 115.7(3) . . ?
N005 C009 C00L 122.2(3) . . ?
C00L C009 C00J 122.1(3) . . ?
N004 C00A C00E 121.5(3) . . ?
N004 C00A C00Q 115.3(3) . . ?
C00E C00A C00Q 123.2(3) . . ?
C007 C00B C00S 124.0(3) . . ?
C008 C00B C007 119.1(3) . . ?
C008 C00B C00S 116.9(3) . . ?
C008 C00C C00G 118.6(3) . . ?
C008 C00C C00N 120.2(4) . . ?
C00G C00C C00N 121.1(4) . . ?
C007 C00D C00H 121.3(3) . . ?
C00G C00D C007 120.1(3) . . ?
C00G C00D C00H 118.6(3) . . ?
C00A C00E H00E 120.4 . . ?
C00A C00E C00M 119.1(4) . . ?
C00M C00E H00E 120.4 . . ?
N006 C00F C007 113.8(3) . . ?
N006 C00F H00A 108.8 . . ?
N006 C00F H00B 108.8 . . ?
C007 C00F H00A 108.8 . . ?
C007 C00F H00B 108.8 . . ?
H00A C00F H00B 107.7 . . ?
C00C C00G C00D 121.0(3) . . ?
C00C C00G H00G 119.5 . . ?
C00D C00G H00G 119.5 . . ?
C00D C00H H00C 109.5 . . ?
C00D C00H H00D 109.5 . . ?
C00D C00H H00F 109.5 . . ?
H00C C00H H00D 109.5 . . ?
H00C C00H H00F 109.5 . . ?
H00D C00H H00F 109.5 . . ?
N005 C00I H00I 118.9 . . ?
N005 C00I C00R 122.3(4) . . ?
C00R C00I H00I 118.9 . . ?
N006 C00J C009 109.8(3) . . ?
N006 C00J H00H 109.7 . . ?
N006 C00J H00J 109.7 . . ?
C009 C00J H00H 109.7 . . ?
C009 C00J H00J 109.7 . . ?
H00H C00J H00J 108.2 . . ?
N004 C00K H00K 118.8 . . ?
N004 C00K C00O 122.3(4) . . ?
C00O C00K H00K 118.8 . . ?
C009 C00L H00L 120.5 . . ?
C00P C00L C009 119.0(4) . . ?
C00P C00L H00L 120.5 . . ?
C00E C00M H00M 120.3 . . ?
C00O C00M C00E 119.4(3) . . ?
C00O C00M H00M 120.3 . . ?
C00C C00N H00N 109.5 . . ?
C00C C00N H00O 109.5 . . ?
C00C C00N H00P 109.5 . . ?
H00N C00N H00O 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00K C00O H00Q 120.7 . . ?
C00M C00O C00K 118.7(3) . . ?
C00M C00O H00Q 120.7 . . ?
C00L C00P H00R 120.6 . . ?
C00L C00P C00R 118.8(3) . . ?
C00R C00P H00R 120.6 . . ?
N006 C00Q C00A 109.2(3) . . ?
N006 C00Q H00S 109.8 . . ?
N006 C00Q H00T 109.8 . . ?
C00A C00Q H00S 109.8 . . ?
C00A C00Q H00T 109.8 . . ?
H00S C00Q H00T 108.3 . . ?
C00I C00R C00P 119.3(4) . . ?
C00I C00R H00U 120.4 . . ?
C00P C00R H00U 120.4 . . ?
C00B C00S H00V 109.5 . . ?
C00B C00S H00W 109.5 . . ?
C00B C00S H00X 109.5 . . ?
H00V C00S H00W 109.5 . . ?
H00V C00S H00X 109.5 . . ?
H00W C00S H00X 109.5 . . ?

_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_ZnBr
_database_code_depnum_ccdc_archive 'CCDC 1950111'
loop_
_audit_author_name
_audit_author_address
'Joydev Acharya'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 Br2 N3 Zn'
_chemical_formula_sum            'C22 H25 Br2 N3 Zn'
_chemical_formula_weight         556.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4626(5)
_cell_length_b                   10.2744(6)
_cell_length_c                   13.2348(7)
_cell_angle_alpha                98.374(2)
_cell_angle_beta                 90.925(2)
_cell_angle_gamma                109.403(2)
_cell_volume                     1071.24(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.3874.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16819
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                4325
_reflns_number_total             5317
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.047
_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)+(0.0246P)²+2.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00M(H00M,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00E), C00C(H00F), C00D(H00G), C00E(H00H), C00F(H00I), C00G(H00J),
 C00J(H00K), C00L(H00L), C00N(H00O), C00P(H00P)
2.c Idealised Me refined as rotating group:
 C00Q(H00Q,H00R,H00S), C00R(H00T,H00U,H00V), C00S(H00W,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br01 Br 0.28888(4) 0.34558(4) 0.27881(3) 0.01348(9) Uani 1 1 d . . . . .
Br02 Br -0.00186(5) 0.54419(4) 0.17883(3) 0.02140(11) Uani 1 1 d . . . . .
Zn03 Zn 0.26660(5) 0.57251(4) 0.26123(3) 0.01162(10) Uani 1 1 d . . . . .
N004 N 0.2305(4) 0.6463(3) 0.4120(2) 0.0128(6) Uani 1 1 d . . . . .
N005 N 0.4267(4) 0.6321(3) 0.1473(2) 0.0114(6) Uani 1 1 d . . . . .
N006 N 0.5486(4) 0.7199(3) 0.3499(2) 0.0103(6) Uani 1 1 d . . . . .
C007 C 0.3547(5) 0.6681(3) 0.4841(3) 0.0117(7) Uani 1 1 d . . . . .
C008 C 0.6470(4) 0.6623(4) 0.2772(3) 0.0109(7) Uani 1 1 d . . . . .
H00A H 0.629629 0.564220 0.284914 0.013 Uiso 1 1 calc R . . . .
H00B H 0.767956 0.716797 0.291826 0.013 Uiso 1 1 calc R . . . .
C009 C 0.5174(4) 0.6567(4) 0.4431(3) 0.0126(7) Uani 1 1 d . . . . .
H00C H 0.611769 0.705408 0.495168 0.015 Uiso 1 1 calc R . . . .
H00D H 0.508490 0.557180 0.427691 0.015 Uiso 1 1 calc R . . . .
C00A C 0.5935(4) 0.6682(3) 0.1693(3) 0.0105(7) Uani 1 1 d . . . . .
C00B C 0.0540(5) 0.6850(4) 0.5436(3) 0.0180(8) Uani 1 1 d . . . . .
H00E H -0.050936 0.692419 0.562289 0.022 Uiso 1 1 calc R . . . .
C00C C 0.0832(5) 0.6559(4) 0.4422(3) 0.0155(8) Uani 1 1 d . . . . .
H00F H -0.004123 0.642048 0.391526 0.019 Uiso 1 1 calc R . . . .
C00D C 0.3323(5) 0.6952(4) 0.5871(3) 0.0160(8) Uani 1 1 d . . . . .
H00G H 0.420824 0.708337 0.636753 0.019 Uiso 1 1 calc R . . . .
C00E C 0.3699(5) 0.6292(4) 0.0509(3) 0.0141(7) Uani 1 1 d . . . . .
H00H H 0.252208 0.601562 0.035396 0.017 Uiso 1 1 calc R . . . .
C00F C 0.9031(5) 1.0542(4) 0.1842(3) 0.0141(7) Uani 1 1 d . . . . .
H00I H 1.018182 1.079969 0.170071 0.017 Uiso 1 1 calc R . . . .
C00G C 0.4759(5) 0.6648(4) -0.0255(3) 0.0169(8) Uani 1 1 d . . . . .
H00J H 0.432331 0.662937 -0.092528 0.020 Uiso 1 1 calc R . . . .
C00H C 0.6817(4) 0.9524(3) 0.2908(3) 0.0119(7) Uani 1 1 d . . . . .
C00I C 0.7929(5) 1.0797(3) 0.1185(3) 0.0138(7) Uani 1 1 d . . . . .
C00J C 0.7078(5) 0.7047(4) 0.0952(3) 0.0142(7) Uani 1 1 d . . . . .
H00K H 0.824831 0.729942 0.111885 0.017 Uiso 1 1 calc R . . . .
C00K C 0.5692(5) 0.9846(4) 0.2276(3) 0.0138(7) Uani 1 1 d . . . . .
C00L C 0.6487(5) 0.7039(4) -0.0034(3) 0.0161(8) Uani 1 1 d . . . . .
H00L H 0.724659 0.729491 -0.054958 0.019 Uiso 1 1 calc R . . . .
C00M C 0.6184(5) 0.8756(3) 0.3793(3) 0.0131(7) Uani 1 1 d . . . . .
H00M H 0.711929 0.899667 0.432251 0.016 Uiso 1 1 calc R . . . .
H00N H 0.529917 0.908667 0.410120 0.016 Uiso 1 1 calc R . . . .
C00N C 0.1790(5) 0.7032(4) 0.6172(3) 0.0183(8) Uani 1 1 d . . . . .
H00O H 0.160831 0.720931 0.687783 0.022 Uiso 1 1 calc R . . . .
C00O C 0.8530(4) 0.9926(4) 0.2702(3) 0.0132(7) Uani 1 1 d . . . . .
C00P C 0.6260(5) 1.0461(4) 0.1425(3) 0.0159(8) Uani 1 1 d . . . . .
H00P H 0.548950 1.065867 0.099311 0.019 Uiso 1 1 calc R . . . .
C00Q C 0.3873(5) 0.9556(4) 0.2507(3) 0.0187(8) Uani 1 1 d . . . . .
H00Q H 0.329469 0.854470 0.243224 0.028 Uiso 1 1 calc GR . . . .
H00R H 0.333053 0.994762 0.202792 0.028 Uiso 1 1 calc GR . . . .
H00S H 0.381419 0.998947 0.320906 0.028 Uiso 1 1 calc GR . . . .
C00R C 0.8548(5) 1.1463(4) 0.0263(3) 0.0215(9) Uani 1 1 d . . . . .
H00T H 0.922089 1.244863 0.048216 0.032 Uiso 1 1 calc GR . . . .
H00U H 0.758678 1.139493 -0.019012 0.032 Uiso 1 1 calc GR . . . .
H00V H 0.924084 1.097885 -0.010561 0.032 Uiso 1 1 calc GR . . . .
C00S C 0.9870(5) 0.9750(4) 0.3381(3) 0.0219(9) Uani 1 1 d . . . . .
H00W H 1.009399 0.889575 0.310213 0.033 Uiso 1 1 calc GR . . . .
H00X H 0.948490 0.968165 0.407192 0.033 Uiso 1 1 calc GR . . . .
H00Y H 1.090131 1.055748 0.340990 0.033 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Zn03 2.4442(5) . ?
Br02 Zn03 2.4133(6) . ?
Zn03 N004 2.093(3) . ?
Zn03 N005 2.066(3) . ?
Zn03 N006 2.521(3) . ?
N004 C007 1.348(5) . ?
N004 C00C 1.345(5) . ?
N005 C00A 1.350(5) . ?
N005 C00E 1.349(5) . ?
N006 C008 1.469(4) . ?
N006 C009 1.463(4) . ?
N006 C00M 1.498(4) . ?
C007 C009 1.522(5) . ?
C007 C00D 1.379(5) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C00A 1.507(5) . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C00A C00J 1.391(5) . ?
C00B H00E 0.9500 . ?
C00B C00C 1.376(5) . ?
C00B C00N 1.374(6) . ?
C00C H00F 0.9500 . ?
C00D H00G 0.9500 . ?
C00D C00N 1.388(5) . ?
C00E H00H 0.9500 . ?
C00E C00G 1.371(5) . ?
C00F H00I 0.9500 . ?
C00F C00I 1.377(5) . ?
C00F C00O 1.387(5) . ?
C00G H00J 0.9500 . ?
C00G C00L 1.396(6) . ?
C00H C00K 1.408(5) . ?
C00H C00M 1.513(5) . ?
C00H C00O 1.412(5) . ?
C00I C00P 1.392(5) . ?
C00I C00R 1.503(5) . ?
C00J H00K 0.9500 . ?
C00J C00L 1.387(5) . ?
C00K C00P 1.386(5) . ?
C00K C00Q 1.513(5) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9900 . ?
C00M H00N 0.9900 . ?
C00N H00O 0.9500 . ?
C00O C00S 1.508(5) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?

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
Br01 Zn03 N006 96.71(7) . . ?
Br02 Zn03 Br01 110.79(2) . . ?
Br02 Zn03 N006 152.42(7) . . ?
N004 Zn03 Br01 101.26(8) . . ?
N004 Zn03 Br02 100.10(9) . . ?
N004 Zn03 N006 71.52(11) . . ?
N005 Zn03 Br01 101.93(8) . . ?
N005 Zn03 Br02 101.76(9) . . ?
N005 Zn03 N004 139.75(12) . . ?
N005 Zn03 N006 73.47(11) . . ?
C007 N004 Zn03 117.7(2) . . ?
C00C N004 Zn03 123.3(3) . . ?
C00C N004 C007 118.4(3) . . ?
C00A N005 Zn03 118.5(2) . . ?
C00E N005 Zn03 122.3(2) . . ?
C00E N005 C00A 119.1(3) . . ?
C008 N006 Zn03 95.35(19) . . ?
C008 N006 C00M 114.0(3) . . ?
C009 N006 Zn03 94.3(2) . . ?
C009 N006 C008 114.7(3) . . ?
C009 N006 C00M 108.9(3) . . ?
C00M N006 Zn03 128.3(2) . . ?
N004 C007 C009 114.9(3) . . ?
N004 C007 C00D 121.7(3) . . ?
C00D C007 C009 123.4(3) . . ?
N006 C008 H00A 109.7 . . ?
N006 C008 H00B 109.7 . . ?
N006 C008 C00A 109.9(3) . . ?
H00A C008 H00B 108.2 . . ?
C00A C008 H00A 109.7 . . ?
C00A C008 H00B 109.7 . . ?
N006 C009 C007 109.1(3) . . ?
N006 C009 H00C 109.9 . . ?
N006 C009 H00D 109.9 . . ?
C007 C009 H00C 109.9 . . ?
C007 C009 H00D 109.9 . . ?
H00C C009 H00D 108.3 . . ?
N005 C00A C008 116.1(3) . . ?
N005 C00A C00J 121.4(3) . . ?
C00J C00A C008 122.5(3) . . ?
C00C C00B H00E 120.5 . . ?
C00N C00B H00E 120.5 . . ?
C00N C00B C00C 118.9(4) . . ?
N004 C00C C00B 122.6(4) . . ?
N004 C00C H00F 118.7 . . ?
C00B C00C H00F 118.7 . . ?
C007 C00D H00G 120.4 . . ?
C007 C00D C00N 119.2(4) . . ?
C00N C00D H00G 120.4 . . ?
N005 C00E H00H 118.8 . . ?
N005 C00E C00G 122.3(4) . . ?
C00G C00E H00H 118.8 . . ?
C00I C00F H00I 118.6 . . ?
C00I C00F C00O 122.7(3) . . ?
C00O C00F H00I 118.6 . . ?
C00E C00G H00J 120.5 . . ?
C00E C00G C00L 119.0(4) . . ?
C00L C00G H00J 120.5 . . ?
C00K C00H C00M 119.9(3) . . ?
C00K C00H C00O 119.1(3) . . ?
C00O C00H C00M 121.0(3) . . ?
C00F C00I C00P 117.9(3) . . ?
C00F C00I C00R 120.2(3) . . ?
C00P C00I C00R 121.9(4) . . ?
C00A C00J H00K 120.4 . . ?
C00L C00J C00A 119.2(4) . . ?
C00L C00J H00K 120.4 . . ?
C00H C00K C00Q 121.7(3) . . ?
C00P C00K C00H 119.5(3) . . ?
C00P C00K C00Q 118.8(4) . . ?
C00G C00L H00L 120.5 . . ?
C00J C00L C00G 118.9(3) . . ?
C00J C00L H00L 120.5 . . ?
N006 C00M C00H 113.9(3) . . ?
N006 C00M H00M 108.8 . . ?
N006 C00M H00N 108.8 . . ?
C00H C00M H00M 108.8 . . ?
C00H C00M H00N 108.8 . . ?
H00M C00M H00N 107.7 . . ?
C00B C00N C00D 119.0(4) . . ?
C00B C00N H00O 120.5 . . ?
C00D C00N H00O 120.5 . . ?
C00F C00O C00H 118.8(4) . . ?
C00F C00O C00S 117.6(3) . . ?
C00H C00O C00S 123.6(3) . . ?
C00I C00P H00P 119.1 . . ?
C00K C00P C00I 121.8(4) . . ?
C00K C00P H00P 119.1 . . ?
C00K C00Q H00Q 109.5 . . ?
C00K C00Q H00R 109.5 . . ?
C00K C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00I C00R H00T 109.5 . . ?
C00I C00R H00U 109.5 . . ?
C00I C00R H00V 109.5 . . ?
H00T C00R H00U 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 109.5 . . ?
C00O C00S H00W 109.5 . . ?
C00O C00S H00X 109.5 . . ?
C00O C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
### end
####################################################################### 
# 
# 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_CoBr
_database_code_depnum_ccdc_archive 'CCDC 1950108'
loop_
_audit_author_name
_audit_author_address
'Joydev Acharya'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 Br2 Co N3'
_chemical_formula_sum            'C22 H25 Br2 Co N3'
_chemical_formula_weight         550.20
_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'
N N 0.0061 0.0033 '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'

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

_cell_length_a                   8.4526(6)
_cell_length_b                   10.2684(8)
_cell_length_c                   13.3275(11)
_cell_angle_alpha                99.010(2)
_cell_angle_beta                 90.814(2)
_cell_angle_gamma                110.221(2)
_cell_volume                     1069.15(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7401
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    4.553
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.7335.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17185
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_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                4311
_reflns_number_total             5243
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.725
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.189
_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)+(0.0474P)²+0.7808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00B,H00C), C00E(H00D,H00E), C00J(H00K,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00F(H00F), C00I(H00J), C00K(H00M), C00L(H00N),
 C00M(H00O), C00N(H00P), C00P(H00Q), C00R(H00U)
2.c Idealised Me refined as rotating group:
 C00H(H00G,H00H,H00I), C00Q(H00R,H00S,H00T), C00S(H00V,H00W,H00X)
;
_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
Br2 Br 0.70962(4) 1.14662(3) 0.72130(2) 0.01369(9) Uani 1 1 d . . . . .
Br1 Br 0.99996(4) 0.95363(4) 0.81667(3) 0.01906(10) Uani 1 1 d . . . . .
Co1 Co 0.72289(5) 0.91084(5) 0.73436(3) 0.01121(11) Uani 1 1 d . . . . .
N2 N 0.4579(3) 0.7845(3) 0.6532(2) 0.0103(5) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.8628(3) 0.8531(2) 0.0115(5) Uani 1 1 d . . . . .
N3 N 0.7668(3) 0.8463(3) 0.5849(2) 0.0130(5) Uani 1 1 d . . . . .
C007 C 0.0986(4) 0.4445(3) 0.8147(3) 0.0143(6) Uani 1 1 d . . . . .
H007 H -0.017400 0.419408 0.827948 0.017 Uiso 1 1 calc R . . . .
C008 C 0.2074(4) 0.4188(3) 0.8809(3) 0.0154(7) Uani 1 1 d . . . . .
C009 C 0.4360(4) 0.5151(3) 0.7752(3) 0.0130(6) Uani 1 1 d . . . . .
C00A C 0.3759(4) 0.4529(4) 0.8591(3) 0.0158(7) Uani 1 1 d . . . . .
H00A H 0.451704 0.433316 0.902572 0.019 Uiso 1 1 calc R . . . .
C00B C 0.3260(4) 0.5476(3) 0.7120(2) 0.0117(6) Uani 1 1 d . . . . .
C00C C 0.4808(4) 0.8415(4) 0.5574(2) 0.0128(6) Uani 1 1 d . . . . .
H00B H 0.488762 0.941261 0.570416 0.015 Uiso 1 1 calc R . . . .
H00C H 0.382906 0.787535 0.507906 0.015 Uiso 1 1 calc R . . . .
C00D C 0.1526(4) 0.5057(3) 0.7298(2) 0.0133(6) Uani 1 1 d . . . . .
C00E C 0.3931(4) 0.6257(3) 0.6255(2) 0.0135(6) Uani 1 1 d . . . . .
H00D H 0.485944 0.596230 0.598015 0.016 Uiso 1 1 calc R . . . .
H00E H 0.301745 0.596733 0.570431 0.016 Uiso 1 1 calc R . . . .
C00F C 0.6281(4) 0.8651(4) 0.9488(3) 0.0145(6) Uani 1 1 d . . . . .
H00F H 0.745995 0.888853 0.963533 0.017 Uiso 1 1 calc R . . . .
C00G C 0.6413(4) 0.8304(3) 0.5145(3) 0.0133(6) Uani 1 1 d . . . . .
C00H C 0.6201(4) 0.5435(4) 0.7542(3) 0.0190(7) Uani 1 1 d . . . . .
H00G H 0.682119 0.645325 0.766682 0.029 Uiso 1 1 calc GR . . . .
H00H H 0.627127 0.504581 0.683150 0.029 Uiso 1 1 calc GR . . . .
H00I H 0.669690 0.498849 0.799410 0.029 Uiso 1 1 calc GR . . . .
C00I C 0.9132(4) 0.8372(4) 0.5525(3) 0.0162(7) Uani 1 1 d . . . . .
H00J H 1.000795 0.847040 0.601723 0.019 Uiso 1 1 calc R . . . .
C00J C 0.3521(4) 0.8371(3) 0.7242(2) 0.0111(6) Uani 1 1 d . . . . .
H00K H 0.231402 0.778669 0.707201 0.013 Uiso 1 1 calc R . . . .
H00L H 0.367270 0.935489 0.718175 0.013 Uiso 1 1 calc R . . . .
C00K C 0.9410(4) 0.8140(4) 0.4504(3) 0.0191(7) Uani 1 1 d . . . . .
H00M H 1.045374 0.806877 0.429999 0.023 Uiso 1 1 calc R . . . .
C00L C 0.6625(4) 0.8086(4) 0.4107(3) 0.0166(7) Uani 1 1 d . . . . .
H00N H 0.573604 0.798714 0.362308 0.020 Uiso 1 1 calc R . . . .
C00M C 0.8156(4) 0.8015(4) 0.3787(3) 0.0180(7) Uani 1 1 d . . . . .
H00O H 0.833435 0.788247 0.308145 0.022 Uiso 1 1 calc R . . . .
C00N C 0.5209(5) 0.8343(4) 1.0262(3) 0.0177(7) Uani 1 1 d . . . . .
H00P H 0.563966 0.836602 1.092953 0.021 Uiso 1 1 calc R . . . .
C00O C 0.4040(4) 0.8302(3) 0.8315(2) 0.0114(6) Uani 1 1 d . . . . .
C00P C 0.3484(4) 0.7997(4) 1.0037(3) 0.0164(7) Uani 1 1 d . . . . .
H00Q H 0.271779 0.777714 1.055256 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.0190(4) 0.5223(4) 0.6615(3) 0.0212(7) Uani 1 1 d . . . . .
H00R H -0.084798 0.439654 0.656728 0.032 Uiso 1 1 calc GR . . . .
H00S H 0.059552 0.530739 0.593490 0.032 Uiso 1 1 calc GR . . . .
H00T H -0.004331 0.607128 0.690106 0.032 Uiso 1 1 calc GR . . . .
C00R C 0.2889(4) 0.7976(4) 0.9056(3) 0.0156(7) Uani 1 1 d . . . . .
H00U H 0.171498 0.774369 0.889302 0.019 Uiso 1 1 calc R . . . .
C00S C 0.1424(5) 0.3522(4) 0.9725(3) 0.0217(8) Uani 1 1 d . . . . .
H00V H 0.076969 0.403392 1.010225 0.033 Uiso 1 1 calc GR . . . .
H00W H 0.238092 0.356339 1.016900 0.033 Uiso 1 1 calc GR . . . .
H00X H 0.069940 0.253667 0.949961 0.033 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Co1 2.4948(6) . ?
Br1 Co1 2.4384(6) . ?
Co1 N2 2.313(3) . ?
Co1 N1 2.063(3) . ?
Co1 N3 2.079(3) . ?
N2 C00C 1.475(4) . ?
N2 C00E 1.511(4) . ?
N2 C00J 1.478(4) . ?
N1 C00F 1.349(4) . ?
N1 C00O 1.352(4) . ?
N3 C00G 1.355(4) . ?
N3 C00I 1.345(4) . ?
C007 H007 0.9500 . ?
C007 C008 1.382(5) . ?
C007 C00D 1.387(5) . ?
C008 C00A 1.391(5) . ?
C008 C00S 1.511(5) . ?
C009 C00A 1.390(5) . ?
C009 C00B 1.402(5) . ?
C009 C00H 1.519(4) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.413(4) . ?
C00B C00E 1.512(4) . ?
C00C H00B 0.9900 . ?
C00C H00C 0.9900 . ?
C00C C00G 1.513(4) . ?
C00D C00Q 1.511(5) . ?
C00E H00D 0.9900 . ?
C00E H00E 0.9900 . ?
C00F H00F 0.9500 . ?
C00F C00N 1.385(5) . ?
C00G C00L 1.391(5) . ?
C00H H00G 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00I H00J 0.9500 . ?
C00I C00K 1.383(5) . ?
C00J H00K 0.9900 . ?
C00J H00L 0.9900 . ?
C00J C00O 1.509(4) . ?
C00K H00M 0.9500 . ?
C00K C00M 1.376(5) . ?
C00L H00N 0.9500 . ?
C00L C00M 1.391(5) . ?
C00M H00O 0.9500 . ?
C00N H00P 0.9500 . ?
C00N C00P 1.392(5) . ?
C00O C00R 1.393(4) . ?
C00P H00Q 0.9500 . ?
C00P C00R 1.389(5) . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?

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 106.51(2) . . ?
N2 Co1 Br2 95.08(7) . . ?
N2 Co1 Br1 158.35(7) . . ?
N1 Co1 Br2 99.96(8) . . ?
N1 Co1 Br1 100.78(8) . . ?
N1 Co1 N2 76.56(10) . . ?
N1 Co1 N3 146.25(11) . . ?
N3 Co1 Br2 100.01(8) . . ?
N3 Co1 Br1 99.25(8) . . ?
N3 Co1 N2 74.81(10) . . ?
C00C N2 Co1 98.93(18) . . ?
C00C N2 C00E 107.5(2) . . ?
C00C N2 C00J 114.9(2) . . ?
C00E N2 Co1 122.22(19) . . ?
C00J N2 Co1 100.06(18) . . ?
C00J N2 C00E 112.8(2) . . ?
C00F N1 Co1 124.9(2) . . ?
C00F N1 C00O 119.3(3) . . ?
C00O N1 Co1 115.9(2) . . ?
C00G N3 Co1 115.0(2) . . ?
C00I N3 Co1 125.9(2) . . ?
C00I N3 C00G 118.5(3) . . ?
C008 C007 H007 118.8 . . ?
C008 C007 C00D 122.3(3) . . ?
C00D C007 H007 118.8 . . ?
C007 C008 C00A 118.1(3) . . ?
C007 C008 C00S 120.3(3) . . ?
C00A C008 C00S 121.5(3) . . ?
C00A C009 C00B 119.6(3) . . ?
C00A C009 C00H 118.3(3) . . ?
C00B C009 C00H 122.1(3) . . ?
C008 C00A H00A 119.2 . . ?
C009 C00A C008 121.5(3) . . ?
C009 C00A H00A 119.2 . . ?
C009 C00B C00D 119.2(3) . . ?
C009 C00B C00E 120.0(3) . . ?
C00D C00B C00E 120.8(3) . . ?
N2 C00C H00B 110.0 . . ?
N2 C00C H00C 110.0 . . ?
N2 C00C C00G 108.7(3) . . ?
H00B C00C H00C 108.3 . . ?
C00G C00C H00B 110.0 . . ?
C00G C00C H00C 110.0 . . ?
C007 C00D C00B 118.9(3) . . ?
C007 C00D C00Q 116.9(3) . . ?
C00B C00D C00Q 124.2(3) . . ?
N2 C00E C00B 115.3(3) . . ?
N2 C00E H00D 108.5 . . ?
N2 C00E H00E 108.5 . . ?
C00B C00E H00D 108.5 . . ?
C00B C00E H00E 108.5 . . ?
H00D C00E H00E 107.5 . . ?
N1 C00F H00F 118.8 . . ?
N1 C00F C00N 122.5(3) . . ?
C00N C00F H00F 118.8 . . ?
N3 C00G C00C 115.1(3) . . ?
N3 C00G C00L 121.6(3) . . ?
C00L C00G C00C 123.3(3) . . ?
C009 C00H H00G 109.5 . . ?
C009 C00H H00H 109.5 . . ?
C009 C00H H00I 109.5 . . ?
H00G C00H H00H 109.5 . . ?
H00G C00H H00I 109.5 . . ?
H00H C00H H00I 109.5 . . ?
N3 C00I H00J 118.7 . . ?
N3 C00I C00K 122.5(3) . . ?
C00K C00I H00J 118.7 . . ?
N2 C00J H00K 109.9 . . ?
N2 C00J H00L 109.9 . . ?
N2 C00J C00O 108.8(3) . . ?
H00K C00J H00L 108.3 . . ?
C00O C00J H00K 109.9 . . ?
C00O C00J H00L 109.9 . . ?
C00I C00K H00M 120.4 . . ?
C00M C00K C00I 119.1(3) . . ?
C00M C00K H00M 120.4 . . ?
C00G C00L H00N 120.5 . . ?
C00M C00L C00G 119.0(3) . . ?
C00M C00L H00N 120.5 . . ?
C00K C00M C00L 119.2(3) . . ?
C00K C00M H00O 120.4 . . ?
C00L C00M H00O 120.4 . . ?
C00F C00N H00P 120.9 . . ?
C00F C00N C00P 118.3(3) . . ?
C00P C00N H00P 120.9 . . ?
N1 C00O C00J 115.9(3) . . ?
N1 C00O C00R 121.4(3) . . ?
C00R C00O C00J 122.7(3) . . ?
C00N C00P H00Q 120.2 . . ?
C00R C00P C00N 119.7(3) . . ?
C00R C00P H00Q 120.2 . . ?
C00D C00Q H00R 109.5 . . ?
C00D C00Q H00S 109.5 . . ?
C00D C00Q H00T 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
H00R C00Q H00T 109.5 . . ?
H00S C00Q H00T 109.5 . . ?
C00O C00R H00U 120.5 . . ?
C00P C00R C00O 118.9(3) . . ?
C00P C00R H00U 120.5 . . ?
C008 C00S H00V 109.5 . . ?
C008 C00S H00W 109.5 . . ?
C008 C00S H00X 109.5 . . ?
H00V C00S H00W 109.5 . . ?
H00V C00S H00X 109.5 . . ?
H00W C00S H00X 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
