# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_mo_snm_ks_24_08_21_0m
_database_code_depnum_ccdc_archive 'CCDC 2126293'
loop_
_audit_author_name
_audit_author_address
'Somnath Maji'
;Assistant Professor
India
;
_audit_update_record             
;
2021-12-05 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 Cl2 Co N3'
_chemical_formula_sum            'C18 H17 Cl2 Co N3'
_chemical_formula_weight         405.17
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6624(8)
_cell_length_b                   17.5364(15)
_cell_length_c                   11.9951(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.261(3)
_cell_angle_gamma                90
_cell_volume                     1773.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7962
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0447 after correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_preparation       273
_exptl_crystal_recrystallization_method 273
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15514
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3092
_reflns_number_total             3879
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.029
_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)+(0.0325P)²+0.3533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C18(H18), C12(H12), C4(H4), C11(H11), C1(H1), C9(H9), C10(H10),
 C15(H15), C3(H3), C17(H17), C2(H2), C16(H16)
;
_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
Co1 Co 0.31656(3) 0.31479(2) 0.60485(2) 0.03473(10) Uani 1 1 d . . . . .
Cl2 Cl 0.24654(6) 0.34347(3) 0.77049(4) 0.04708(14) Uani 1 1 d . . . . .
Cl1 Cl 0.55754(6) 0.37643(3) 0.62228(5) 0.05514(16) Uani 1 1 d . . . . .
N3 N 0.16440(18) 0.38098(9) 0.48406(13) 0.0362(4) Uani 1 1 d . . . . .
N2 N 0.08409(17) 0.23433(9) 0.53263(13) 0.0335(4) Uani 1 1 d . . . . .
N1 N 0.39927(18) 0.21388(10) 0.54817(14) 0.0384(4) Uani 1 1 d . . . . .
C6 C 0.1339(2) 0.20351(12) 0.43206(16) 0.0374(4) Uani 1 1 d . . . . .
H6A H 0.126254 0.243139 0.374632 0.045 Uiso 1 1 calc R U . . .
H6B H 0.063588 0.162256 0.399024 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3009(2) 0.17464(11) 0.46479(17) 0.0360(4) Uani 1 1 d . . . . .
C14 C 0.0111(2) 0.36077(11) 0.44633(17) 0.0375(4) Uani 1 1 d . . . . .
C7 C 0.0483(2) 0.17713(11) 0.60956(17) 0.0358(4) Uani 1 1 d . . . . .
C8 C 0.0695(2) 0.09960(12) 0.59338(19) 0.0426(5) Uani 1 1 d . . . . .
H8 H 0.105254 0.083462 0.529835 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2112(3) 0.44759(12) 0.44689(18) 0.0445(5) Uani 1 1 d . . . . .
H18 H 0.316418 0.462388 0.473090 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0045(2) 0.19877(13) 0.70598(18) 0.0445(5) Uani 1 1 d . . . . .
H12 H -0.018343 0.250240 0.719655 0.053 Uiso 1 1 calc R U . . .
C13 C -0.0448(2) 0.29053(12) 0.49678(19) 0.0403(5) Uani 1 1 d . . . . .
H13A H -0.085997 0.304770 0.562528 0.048 Uiso 1 1 calc R U . . .
H13B H -0.130458 0.267366 0.440551 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3525(3) 0.11297(13) 0.41142(18) 0.0464(5) Uani 1 1 d . . . . .
H4 H 0.283134 0.087261 0.352829 0.056 Uiso 1 1 calc R U . . .
C11 C -0.0366(3) 0.14499(15) 0.7819(2) 0.0536(6) Uani 1 1 d . . . . .
H11 H -0.072918 0.160716 0.845399 0.064 Uiso 1 1 calc R U . . .
C1 C 0.5504(2) 0.18972(13) 0.5820(2) 0.0491(6) Uani 1 1 d . . . . .
H1 H 0.618571 0.215898 0.640734 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0385(2) 0.04610(13) 0.6701(2) 0.0512(6) Uani 1 1 d . . . . .
H9 H 0.054352 -0.005393 0.657936 0.061 Uiso 1 1 calc R U . . .
C10 C -0.0156(3) 0.06846(14) 0.7645(2) 0.0551(6) Uani 1 1 d . . . . .
H10 H -0.037589 0.032437 0.815671 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0941(3) 0.40471(14) 0.3685(2) 0.0517(6) Uani 1 1 d . . . . .
H15 H -0.197919 0.388325 0.340449 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5089(3) 0.09007(14) 0.4464(2) 0.0527(6) Uani 1 1 d . . . . .
H3 H 0.546482 0.049127 0.411043 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1108(3) 0.49478(14) 0.3720(2) 0.0543(6) Uani 1 1 d . . . . .
H17 H 0.147312 0.540564 0.348459 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6078(3) 0.12856(14) 0.5340(2) 0.0537(6) Uani 1 1 d . . . . .
H2 H 0.712637 0.113179 0.560312 0.064 Uiso 1 1 calc R U . . .
C16 C -0.0438(3) 0.47310(14) 0.3327(2) 0.0573(6) Uani 1 1 d . . . . .
H16 H -0.114156 0.504188 0.282291 0.069 Uiso 1 1 calc R U . . .


_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 Cl2 2.2632(6) . ?
Co1 Cl1 2.3172(6) . ?
Co1 N3 2.0755(16) . ?
Co1 N2 2.4487(15) . ?
Co1 N1 2.0809(17) . ?
N3 C14 1.349(2) . ?
N3 C18 1.346(3) . ?
N2 C6 1.474(2) . ?
N2 C7 1.444(2) . ?
N2 C13 1.477(2) . ?
N1 C5 1.345(2) . ?
N1 C1 1.347(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.497(3) . ?
C5 C4 1.382(3) . ?
C14 C13 1.501(3) . ?
C14 C15 1.381(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(3) . ?
C2 H2 0.9300 . ?
C16 H16 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
Cl2 Co1 Cl1 103.56(2) . . ?
Cl2 Co1 N2 94.26(4) . . ?
Cl1 Co1 N2 162.07(4) . . ?
N3 Co1 Cl2 103.49(5) . . ?
N3 Co1 Cl1 102.52(5) . . ?
N3 Co1 N2 74.71(6) . . ?
N3 Co1 N1 117.30(6) . . ?
N1 Co1 Cl2 131.11(5) . . ?
N1 Co1 Cl1 93.19(5) . . ?
N1 Co1 N2 73.22(6) . . ?
C14 N3 Co1 120.41(13) . . ?
C18 N3 Co1 121.69(13) . . ?
C18 N3 C14 117.74(17) . . ?
C6 N2 Co1 97.43(11) . . ?
C6 N2 C13 110.49(15) . . ?
C7 N2 Co1 117.00(11) . . ?
C7 N2 C6 114.49(15) . . ?
C7 N2 C13 112.99(15) . . ?
C13 N2 Co1 102.93(11) . . ?
C5 N1 Co1 118.10(13) . . ?
C5 N1 C1 118.01(18) . . ?
C1 N1 Co1 123.55(14) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C5 110.86(15) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
N1 C5 C6 115.54(17) . . ?
N1 C5 C4 121.81(19) . . ?
C4 C5 C6 122.63(18) . . ?
N3 C14 C13 117.67(16) . . ?
N3 C14 C15 121.79(19) . . ?
C15 C14 C13 120.46(18) . . ?
C8 C7 N2 122.33(19) . . ?
C12 C7 N2 120.11(18) . . ?
C12 C7 C8 117.5(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
N3 C18 H18 118.5 . . ?
N3 C18 C17 123.1(2) . . ?
C17 C18 H18 118.5 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
N2 C13 C14 111.89(15) . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.5 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.3 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.6 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C14 C13 1.4(2) . . . . ?
Co1 N3 C14 C15 178.16(17) . . . . ?
Co1 N3 C18 C17 -176.18(17) . . . . ?
Co1 N2 C6 C5 48.80(16) . . . . ?
Co1 N2 C7 C8 -108.99(18) . . . . ?
Co1 N2 C7 C12 68.8(2) . . . . ?
Co1 N2 C13 C14 36.29(18) . . . . ?
Co1 N1 C5 C6 -7.4(2) . . . . ?
Co1 N1 C5 C4 171.07(16) . . . . ?
Co1 N1 C1 C2 -171.76(18) . . . . ?
N3 C14 C13 N2 -29.4(3) . . . . ?
N3 C14 C15 C16 -3.5(3) . . . . ?
N3 C18 C17 C16 -0.4(4) . . . . ?
N2 C6 C5 N1 -34.5(2) . . . . ?
N2 C6 C5 C4 147.07(19) . . . . ?
N2 C7 C8 C9 178.16(17) . . . . ?
N2 C7 C12 C11 -178.79(18) . . . . ?
N1 C5 C4 C3 1.4(3) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
C6 N2 C7 C8 4.1(2) . . . . ?
C6 N2 C7 C12 -178.17(16) . . . . ?
C6 N2 C13 C14 -66.8(2) . . . . ?
C6 C5 C4 C3 179.7(2) . . . . ?
C5 N1 C1 C2 1.3(3) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C14 N3 C18 C17 -0.8(3) . . . . ?
C14 C15 C16 C17 2.2(4) . . . . ?
C7 N2 C6 C5 -75.4(2) . . . . ?
C7 N2 C13 C14 163.41(17) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C12 C11 C10 0.7(3) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C18 N3 C14 C13 -174.02(18) . . . . ?
C18 N3 C14 C15 2.7(3) . . . . ?
C18 C17 C16 C15 -0.4(4) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C13 N2 C6 C5 155.63(16) . . . . ?
C13 N2 C7 C8 131.73(19) . . . . ?
C13 N2 C7 C12 -50.5(2) . . . . ?
C13 C14 C15 C16 173.2(2) . . . . ?
C4 C3 C2 C1 -1.8(4) . . . . ?
C1 N1 C5 C6 179.13(19) . . . . ?
C1 N1 C5 C4 -2.4(3) . . . . ?
C15 C14 C13 N2 153.8(2) . . . . ?

_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. 
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data_exp_8948
_database_code_depnum_ccdc_archive 'CCDC 2126296'
loop_
_audit_author_name
_audit_author_address
'Somnath Maji'
;Assistant Professor
India
;
_audit_update_record             
;
2021-12-05 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 Cl Co N4 O2, H2 O'
_chemical_formula_sum            'C24 H23 Cl Co N4 O3'
_chemical_formula_weight         509.84
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.4536(5)
_cell_length_b                   13.5852(5)
_cell_length_c                   15.5748(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.507(5)
_cell_angle_gamma                90
_cell_volume                     2298.10(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    273
_cell_measurement_theta_max      68.5370
_cell_measurement_theta_min      4.4260
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    7.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_preparation       273
_exptl_crystal_recrystallization_method 273
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.950
_diffrn_reflns_theta_min         4.422
_diffrn_ambient_temperature      273
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -31.00   1.00    1.05    --    0.00 -57.00 120.00   36
  2  ω    -12.00  30.00   1.00    1.05    --    0.00  57.00 -90.00   42
  3  ω    -10.00  20.00   1.00    1.05    --    0.00 -57.00 120.00   30
  4  ω     38.00  64.00   1.00    4.21    --   54.00  38.00 -90.00   26
  5  ω     38.00 113.00   1.00    4.21    --   54.00  57.00 -30.00   75
  6  ω     59.00 112.00   1.00    4.21    --   54.00-125.00 150.00   53
  7  ω     69.00 122.00   1.00    4.21    --   54.00  38.00 -90.00   53
  8  ω    -14.00  81.00   1.00    4.21    --   54.00 -38.00  90.00   95
  9  ω    104.00 130.00   1.00    4.21    --  108.00 -25.00 -60.00   26
 10  ω     81.00 172.00   1.00    4.21    --  108.00  38.00   0.00   91
 11  ω     60.00 103.00   1.00    4.21    --  108.00 -25.00 -60.00   43
 12  ω     57.00 146.00   1.00    4.21    --  108.00 178.00 150.00   89
 13  ω     57.00 137.00   1.00    4.21    --  108.00 -77.00-120.00   80
 14  ω     36.00 111.00   1.00    4.21    --  108.00-111.00 120.00   75
 15  ω     45.00  89.00   1.00    4.21    --  108.00 -63.00-180.00   44
 16  ω     94.00 130.00   1.00    4.21    --  108.00 -38.00 120.00   36
 17  ω     93.00 118.00   1.00    4.21    --  108.00 -63.00-180.00   25
 18  ω     54.00  79.00   1.00    4.21    --  108.00 -38.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1078026000
_diffrn_orient_matrix_UB_12      -0.0014155000
_diffrn_orient_matrix_UB_13      0.0390750000
_diffrn_orient_matrix_UB_21      0.0357040000
_diffrn_orient_matrix_UB_22      0.1039436000
_diffrn_orient_matrix_UB_23      0.0391275000
_diffrn_orient_matrix_UB_31      -0.0849442000
_diffrn_orient_matrix_UB_32      0.0453958000
_diffrn_orient_matrix_UB_33      -0.0884329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3319
_reflns_number_total             4288
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+0.2048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0938
_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 O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C4(H4), C17(H17), C1(H1), C16(H16), C8(H8), C3(H3),
 C2(H2), C22(H22), C12(H12), C11(H11), C10(H10), C19(H19), C21(H21), C9(H9),
 C20(H20)
;
_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 0.37373(4) 0.31351(3) 0.68781(3) 0.03372(12) Uani 1 1 d . . . . .
Cl1 Cl 0.48684(7) 0.37591(5) 0.83328(5) 0.0538(2) Uani 1 1 d . . . . .
O1 O 0.31295(17) 0.18518(12) 0.72506(13) 0.0443(4) Uani 1 1 d . . . . .
N1 N 0.52143(19) 0.23817(15) 0.66201(14) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.28767(18) 0.25653(14) 0.53992(14) 0.0345(5) Uani 1 1 d . . . . .
N4 N 0.20613(19) 0.36007(15) 0.70952(15) 0.0399(5) Uani 1 1 d . . . . .
O2 O 0.1655(2) 0.11475(15) 0.76750(14) 0.0621(6) Uani 1 1 d . . . . .
N3 N 0.38418(19) 0.43994(14) 0.61067(14) 0.0377(5) Uani 1 1 d . . . . .
C14 C 0.3456(2) 0.43103(18) 0.52026(17) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.1559(2) 0.24603(19) 0.51676(17) 0.0384(6) Uani 1 1 d . . . . .
C6 C 0.3559(2) 0.16304(18) 0.54299(18) 0.0396(6) Uani 1 1 d . . . . .
H6A H 0.344375 0.140655 0.481701 0.048 Uiso 1 1 calc R U . . .
H6B H 0.322864 0.113122 0.573364 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1540(2) 0.2865(2) 0.74181(18) 0.0420(6) Uani 1 1 d . . . . .
C24 C 0.2141(3) 0.1873(2) 0.74517(17) 0.0429(6) Uani 1 1 d . . . . .
C5 C 0.4907(2) 0.17541(17) 0.59170(17) 0.0361(6) Uani 1 1 d . . . . .
C13 C 0.3233(3) 0.32870(18) 0.48132(18) 0.0411(6) Uani 1 1 d . . . . .
H13A H 0.258689 0.331459 0.423308 0.049 Uiso 1 1 calc R U . . .
H13B H 0.397599 0.305681 0.470546 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3314(3) 0.5117(2) 0.4634(2) 0.0467(7) Uani 1 1 d . . . . .
H15 H 0.301789 0.503938 0.400901 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4151(3) 0.53034(19) 0.64587(19) 0.0442(6) Uani 1 1 d . . . . .
H18 H 0.444038 0.537031 0.708519 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5778(3) 0.12154(19) 0.56833(19) 0.0438(6) Uani 1 1 d . . . . .
H4 H 0.554285 0.079605 0.518587 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4058(3) 0.6133(2) 0.5935(2) 0.0499(7) Uani 1 1 d . . . . .
H17 H 0.428826 0.674606 0.620026 0.060 Uiso 1 1 calc R U . . .
C1 C 0.6410(2) 0.2466(2) 0.7108(2) 0.0465(7) Uani 1 1 d . . . . .
H1 H 0.663143 0.290121 0.759416 0.056 Uiso 1 1 calc R U . . .
O3 O 0.2508(3) -0.0369(2) 0.6657(3) 0.1071(11) Uani 1 1 d G . . . .
H3A H 0.259382 -0.001493 0.712387 0.161 Uiso 1 1 d G U . . .
H3B H 0.321160 -0.050111 0.661356 0.161 Uiso 1 1 d G U . . .
C16 C 0.3617(3) 0.6033(2) 0.5011(2) 0.0526(8) Uani 1 1 d . . . . .
H16 H 0.352433 0.658376 0.464155 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0991(3) 0.1572(2) 0.5214(2) 0.0528(8) Uani 1 1 d . . . . .
H8 H 0.146491 0.100715 0.539015 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6997(3) 0.1301(2) 0.6189(2) 0.0555(8) Uani 1 1 d . . . . .
H3 H 0.759595 0.093721 0.604362 0.067 Uiso 1 1 calc R U . . .
C2 C 0.7316(3) 0.1936(2) 0.6917(2) 0.0560(8) Uani 1 1 d . . . . .
H2 H 0.813484 0.200432 0.727314 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0531(3) 0.3010(3) 0.7697(2) 0.0611(9) Uani 1 1 d . . . . .
H22 H 0.019770 0.248966 0.793046 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0808(3) 0.3285(2) 0.4918(2) 0.0540(8) Uani 1 1 d . . . . .
H12 H 0.116273 0.389350 0.488596 0.065 Uiso 1 1 calc R U . . .
C11 C -0.0451(3) 0.3218(3) 0.4717(2) 0.0661(9) Uani 1 1 d . . . . .
H11 H -0.093160 0.378200 0.456143 0.079 Uiso 1 1 calc R U . . .
C10 C -0.1001(3) 0.2326(3) 0.4745(3) 0.0696(10) Uani 1 1 d . . . . .
H10 H -0.185211 0.227655 0.459313 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1551(3) 0.4494(2) 0.7034(2) 0.0562(8) Uani 1 1 d . . . . .
H19 H 0.190548 0.500987 0.681141 0.067 Uiso 1 1 calc R U . . .
C21 C 0.0016(3) 0.3937(3) 0.7629(3) 0.0733(10) Uani 1 1 d . . . . .
H21 H -0.066813 0.404971 0.781397 0.088 Uiso 1 1 calc R U . . .
C9 C -0.0273(3) 0.1516(3) 0.5001(3) 0.0693(10) Uani 1 1 d . . . . .
H9 H -0.063536 0.091013 0.503201 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0526(3) 0.4686(3) 0.7285(2) 0.0674(9) Uani 1 1 d . . . . .
H20 H 0.018611 0.531423 0.722126 0.081 Uiso 1 1 calc R U . . .


_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 2.3805(8) . ?
Co1 O1 2.0291(17) . ?
Co1 N1 2.122(2) . ?
Co1 N2 2.331(2) . ?
Co1 N4 2.147(2) . ?
Co1 N3 2.121(2) . ?
O1 C24 1.267(3) . ?
N1 C5 1.343(3) . ?
N1 C1 1.344(3) . ?
N2 C7 1.444(3) . ?
N2 C6 1.484(3) . ?
N2 C13 1.482(3) . ?
N4 C23 1.341(3) . ?
N4 C19 1.338(3) . ?
O2 C24 1.235(3) . ?
N3 C14 1.341(3) . ?
N3 C18 1.346(3) . ?
C14 C13 1.506(3) . ?
C14 C15 1.385(3) . ?
C7 C8 1.383(3) . ?
C7 C12 1.390(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.498(3) . ?
C23 C24 1.506(4) . ?
C23 C22 1.373(4) . ?
C5 C4 1.377(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.372(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(4) . ?
O3 H3A 0.8506 . ?
O3 H3B 0.8492 . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(4) . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.380(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.362(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.364(5) . ?
C9 H9 0.9300 . ?
C20 H20 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
O1 Co1 Cl1 99.57(6) . . ?
O1 Co1 N1 90.35(7) . . ?
O1 Co1 N2 85.49(7) . . ?
O1 Co1 N4 78.64(8) . . ?
O1 Co1 N3 160.71(8) . . ?
N1 Co1 Cl1 97.25(6) . . ?
N1 Co1 N2 76.42(8) . . ?
N1 Co1 N4 168.00(8) . . ?
N2 Co1 Cl1 172.01(5) . . ?
N4 Co1 Cl1 89.36(6) . . ?
N4 Co1 N2 97.74(8) . . ?
N3 Co1 Cl1 98.00(6) . . ?
N3 Co1 N1 95.26(8) . . ?
N3 Co1 N2 77.96(7) . . ?
N3 Co1 N4 93.71(8) . . ?
C24 O1 Co1 117.74(16) . . ?
C5 N1 Co1 116.23(17) . . ?
C5 N1 C1 118.1(2) . . ?
C1 N1 Co1 125.61(18) . . ?
C7 N2 Co1 111.13(15) . . ?
C7 N2 C6 114.96(19) . . ?
C7 N2 C13 112.5(2) . . ?
C6 N2 Co1 101.49(14) . . ?
C13 N2 Co1 106.02(14) . . ?
C13 N2 C6 109.92(19) . . ?
C23 N4 Co1 111.47(17) . . ?
C19 N4 Co1 130.42(19) . . ?
C19 N4 C23 117.8(2) . . ?
C14 N3 Co1 117.57(16) . . ?
C14 N3 C18 117.8(2) . . ?
C18 N3 Co1 124.26(18) . . ?
N3 C14 C13 117.6(2) . . ?
N3 C14 C15 122.2(2) . . ?
C15 C14 C13 120.2(2) . . ?
C8 C7 N2 123.0(2) . . ?
C8 C7 C12 117.3(2) . . ?
C12 C7 N2 119.7(2) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
N2 C6 C5 111.6(2) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
N4 C23 C24 115.3(2) . . ?
N4 C23 C22 122.1(3) . . ?
C22 C23 C24 122.6(3) . . ?
O1 C24 C23 116.5(2) . . ?
O2 C24 O1 124.7(3) . . ?
O2 C24 C23 118.8(3) . . ?
N1 C5 C6 116.5(2) . . ?
N1 C5 C4 121.9(2) . . ?
C4 C5 C6 121.6(2) . . ?
N2 C13 C14 114.0(2) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
N3 C18 H18 118.5 . . ?
N3 C18 C17 123.0(3) . . ?
C17 C18 H18 118.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C18 C17 H17 120.9 . . ?
C16 C17 C18 118.3(3) . . ?
C16 C17 H17 120.9 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
H3A O3 H3B 109.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
N4 C19 H19 118.5 . . ?
N4 C19 C20 123.0(3) . . ?
C20 C19 H19 118.5 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.5 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C24 O2 178.8(2) . . . . ?
Co1 O1 C24 C23 -1.8(3) . . . . ?
Co1 N1 C5 C6 -2.7(3) . . . . ?
Co1 N1 C5 C4 -179.52(18) . . . . ?
Co1 N1 C1 C2 178.2(2) . . . . ?
Co1 N2 C7 C8 -97.4(3) . . . . ?
Co1 N2 C7 C12 80.1(3) . . . . ?
Co1 N2 C6 C5 -44.0(2) . . . . ?
Co1 N2 C13 C14 -27.1(2) . . . . ?
Co1 N4 C23 C24 -6.8(3) . . . . ?
Co1 N4 C23 C22 173.2(2) . . . . ?
Co1 N4 C19 C20 -173.3(2) . . . . ?
Co1 N3 C14 C13 -12.5(3) . . . . ?
Co1 N3 C14 C15 170.29(19) . . . . ?
Co1 N3 C18 C17 -171.3(2) . . . . ?
N1 C5 C4 C3 1.3(4) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
N2 C7 C8 C9 178.8(3) . . . . ?
N2 C7 C12 C11 -178.1(3) . . . . ?
N2 C6 C5 N1 35.0(3) . . . . ?
N2 C6 C5 C4 -148.1(2) . . . . ?
N4 C23 C24 O1 6.0(4) . . . . ?
N4 C23 C24 O2 -174.5(2) . . . . ?
N4 C23 C22 C21 1.3(5) . . . . ?
N4 C19 C20 C21 1.3(5) . . . . ?
N3 C14 C13 N2 28.3(3) . . . . ?
N3 C14 C15 C16 2.2(4) . . . . ?
N3 C18 C17 C16 0.7(4) . . . . ?
C14 N3 C18 C17 1.7(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C7 N2 C6 C5 -164.0(2) . . . . ?
C7 N2 C13 C14 94.5(3) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C12 C11 C10 -1.0(5) . . . . ?
C6 N2 C7 C8 17.2(4) . . . . ?
C6 N2 C7 C12 -165.4(2) . . . . ?
C6 N2 C13 C14 -136.0(2) . . . . ?
C6 C5 C4 C3 -175.4(3) . . . . ?
C23 N4 C19 C20 -0.1(5) . . . . ?
C23 C22 C21 C20 0.0(5) . . . . ?
C24 C23 C22 C21 -178.7(3) . . . . ?
C5 N1 C1 C2 -0.3(4) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C13 N2 C7 C8 144.0(3) . . . . ?
C13 N2 C7 C12 -38.6(3) . . . . ?
C13 N2 C6 C5 67.9(3) . . . . ?
C13 C14 C15 C16 -174.9(3) . . . . ?
C15 C14 C13 N2 -154.4(2) . . . . ?
C18 N3 C14 C13 174.0(2) . . . . ?
C18 N3 C14 C15 -3.2(4) . . . . ?
C18 C17 C16 C15 -1.7(4) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C1 N1 C5 C6 176.0(2) . . . . ?
C1 N1 C5 C4 -0.9(4) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
C22 C23 C24 O1 -173.9(3) . . . . ?
C22 C23 C24 O2 5.6(4) . . . . ?
C22 C21 C20 C19 -1.2(5) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
C12 C11 C10 C9 1.9(6) . . . . ?
C11 C10 C9 C8 -1.1(6) . . . . ?
C19 N4 C23 C24 178.7(2) . . . . ?
C19 N4 C23 C22 -1.3(4) . . . . ?

_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 1.621
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_exp_8808
_database_code_depnum_ccdc_archive 'CCDC 2126295'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT HYDERABAD
India
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 Cl Co N5, F6 P'
_chemical_formula_sum            'C30 H25 Cl Co F6 N5 P'
_chemical_formula_weight         694.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H25ClCoF6N5P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.4902(2)
_cell_length_b                   14.7585(2)
_cell_length_c                   21.6101(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5897.13(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5004
_cell_measurement_temperature    273
_cell_measurement_theta_max      69.7550
_cell_measurement_theta_min      4.0910
_shelx_estimated_absorpt_T_max   0.245
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    6.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_preparation       273
_exptl_crystal_recrystallization_method 273
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.931
_diffrn_reflns_theta_min         4.091
_diffrn_ambient_temperature      273
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  67.00   1.00    2.46    --    0.00  38.00 150.00   27
  2  ω    -18.00   9.00   1.00    2.46    --    0.00  57.00   0.00   27
  3  ω    -22.00   4.00   1.00    2.46    --    0.00  38.00 150.00   26
  4  ω    -17.00  85.00   1.00    9.84    --   54.00 -77.00-180.00  102
  5  ω     32.00  64.00   1.00    9.84    --   54.00  57.00-180.00   32
  6  ω     61.00 111.00   1.00    9.84    --   54.00  38.00  60.00   50
  7  ω     69.00 150.00   1.00    9.84    --  108.00 178.00 -90.00   81
  8  ω    103.00 171.00   1.00    9.84    --  108.00 111.00-120.00   68
  9  ω    128.00 162.00   1.00    9.84    --  108.00  63.00-150.00   34
 10  ω     70.00  96.00   1.00    9.84    --  108.00-111.00 -30.00   26
 11  ω     36.00  61.00   1.00    9.84    --  108.00-111.00 -30.00   25
 12  ω     57.00 145.00   1.00    9.84    --  108.00 178.00   0.00   88
 13  ω    104.00 129.00   1.00    9.84    --  108.00 111.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0310963000
_diffrn_orient_matrix_UB_12      0.0187604000
_diffrn_orient_matrix_UB_13      -0.0648851000
_diffrn_orient_matrix_UB_21      -0.0763120000
_diffrn_orient_matrix_UB_22      -0.0233470000
_diffrn_orient_matrix_UB_23      0.0237451000
_diffrn_orient_matrix_UB_31      -0.0119796000
_diffrn_orient_matrix_UB_32      0.1000050000
_diffrn_orient_matrix_UB_33      0.0176940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4278
_reflns_number_total             5486
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.029
_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)+(0.0383P)²+1.5166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C4(H4), C28(H28), C1(H1), C15(H15), C19(H19), C27(H27),
 C16(H16), C18(H18), C9(H9), C17(H17), C11(H11), C2(H2), C3(H3), C21(H21),
 C26(H26), C20(H20), C10(H10), C24(H24), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.48474(2) 0.63059(2) 0.82028(2) 0.03362(11) Uani 1 1 d . . . . .
Cl1 Cl 0.41433(4) 0.49825(4) 0.82814(3) 0.05422(18) Uani 1 1 d . . . . .
P1 P 0.60933(4) 0.62923(5) 0.53444(3) 0.04950(19) Uani 1 1 d . . . . .
F2 F 0.53914(10) 0.68172(14) 0.51194(8) 0.0741(5) Uani 1 1 d . . . . .
F3 F 0.56213(10) 0.57071(13) 0.58134(8) 0.0790(6) Uani 1 1 d . . . . .
F1 F 0.65740(10) 0.68671(14) 0.48744(8) 0.0772(6) Uani 1 1 d . . . . .
N2 N 0.53093(10) 0.77672(13) 0.80798(8) 0.0345(4) Uani 1 1 d . . . . .
F4 F 0.68033(10) 0.57734(16) 0.55671(9) 0.0869(6) Uani 1 1 d . . . . .
N1 N 0.41491(10) 0.71714(13) 0.87299(9) 0.0376(5) Uani 1 1 d . . . . .
N3 N 0.44848(11) 0.66743(14) 0.72999(9) 0.0393(5) Uani 1 1 d . . . . .
F6 F 0.62133(12) 0.70237(15) 0.58642(8) 0.0911(6) Uani 1 1 d . . . . .
F5 F 0.59789(12) 0.55560(14) 0.48227(9) 0.0914(6) Uani 1 1 d . . . . .
N4 N 0.54507(12) 0.59883(13) 0.90367(9) 0.0409(5) Uani 1 1 d . . . . .
N5 N 0.58085(11) 0.56465(13) 0.78510(9) 0.0394(5) Uani 1 1 d . . . . .
C5 C 0.44122(13) 0.79802(16) 0.88981(11) 0.0385(6) Uani 1 1 d . . . . .
C14 C 0.45991(12) 0.75257(18) 0.71131(11) 0.0386(5) Uani 1 1 d . . . . .
C7 C 0.60718(13) 0.77102(16) 0.79217(12) 0.0394(6) Uani 1 1 d . . . . .
C29 C 0.62636(14) 0.53427(16) 0.82976(12) 0.0436(6) Uani 1 1 d . . . . .
C30 C 0.60665(14) 0.55143(16) 0.89291(12) 0.0434(6) Uani 1 1 d . . . . .
C13 C 0.48581(14) 0.81889(17) 0.75923(11) 0.0410(6) Uani 1 1 d . . . . .
H13A H 0.513652 0.865994 0.738918 0.049 Uiso 1 1 calc R U . . .
H13B H 0.444195 0.847333 0.778451 0.049 Uiso 1 1 calc R U . . .
C6 C 0.51586(14) 0.82124(18) 0.86760(12) 0.0454(6) Uani 1 1 d . . . . .
H6A H 0.520083 0.886379 0.862839 0.054 Uiso 1 1 calc R U . . .
H6B H 0.551151 0.801826 0.898044 0.054 Uiso 1 1 calc R U . . .
C12 C 0.62980(14) 0.77555(19) 0.73116(12) 0.0496(7) Uani 1 1 d . . . . .
H12 H 0.596614 0.788838 0.700121 0.060 Uiso 1 1 calc R U . . .
C8 C 0.65852(14) 0.75281(18) 0.83737(13) 0.0504(7) Uani 1 1 d . . . . .
H8 H 0.644684 0.750501 0.878718 0.060 Uiso 1 1 calc R U . . .
C4 C 0.40354(16) 0.85587(19) 0.92852(13) 0.0538(7) Uani 1 1 d . . . . .
H4 H 0.422963 0.911631 0.939721 0.065 Uiso 1 1 calc R U . . .
C28 C 0.60013(16) 0.55267(18) 0.72663(12) 0.0506(7) Uani 1 1 d . . . . .
H28 H 0.569364 0.573408 0.695671 0.061 Uiso 1 1 calc R U . . .
C1 C 0.34920(14) 0.6925(2) 0.89434(12) 0.0499(7) Uani 1 1 d . . . . .
H1 H 0.330164 0.636792 0.882497 0.060 Uiso 1 1 calc R U . . .
C22 C 0.65184(18) 0.52133(19) 0.94132(14) 0.0609(8) Uani 1 1 d . . . . .
C15 C 0.44450(15) 0.7807(2) 0.65146(12) 0.0559(8) Uani 1 1 d . . . . .
H15 H 0.452255 0.840432 0.639567 0.067 Uiso 1 1 calc R U . . .
C19 C 0.52706(17) 0.61551(19) 0.96189(12) 0.0527(7) Uani 1 1 d . . . . .
H19 H 0.484679 0.647587 0.969464 0.063 Uiso 1 1 calc R U . . .
C27 C 0.66479(18) 0.5102(2) 0.70936(15) 0.0625(8) Uani 1 1 d . . . . .
H27 H 0.676400 0.502988 0.667775 0.075 Uiso 1 1 calc R U . . .
C25 C 0.69189(16) 0.49042(18) 0.81648(15) 0.0570(8) Uani 1 1 d . . . . .
C16 C 0.41766(16) 0.7188(3) 0.61026(13) 0.0673(9) Uani 1 1 d . . . . .
H16 H 0.407730 0.736057 0.569765 0.081 Uiso 1 1 calc R U . . .
C18 C 0.42136(15) 0.6081(2) 0.68877(12) 0.0523(7) Uani 1 1 d . . . . .
H18 H 0.413005 0.548775 0.701438 0.063 Uiso 1 1 calc R U . . .
C9 C 0.72980(16) 0.7381(2) 0.82158(16) 0.0659(9) Uani 1 1 d . . . . .
H9 H 0.763546 0.726260 0.852440 0.079 Uiso 1 1 calc R U . . .
C17 C 0.40549(16) 0.6316(2) 0.62869(13) 0.0621(8) Uani 1 1 d . . . . .
H17 H 0.386888 0.589015 0.601224 0.075 Uiso 1 1 calc R U . . .
C11 C 0.70152(16) 0.7604(2) 0.71614(15) 0.0628(8) Uani 1 1 d . . . . .
H11 H 0.715949 0.763572 0.674972 0.075 Uiso 1 1 calc R U . . .
C2 C 0.30952(16) 0.7473(2) 0.93308(13) 0.0627(8) Uani 1 1 d . . . . .
H2 H 0.264565 0.728487 0.947512 0.075 Uiso 1 1 calc R U . . .
C3 C 0.33690(17) 0.8294(2) 0.95010(14) 0.0642(9) Uani 1 1 d . . . . .
H3 H 0.310622 0.867310 0.976139 0.077 Uiso 1 1 calc R U . . .
C21 C 0.6302(2) 0.5406(2) 1.00184(15) 0.0719(10) Uani 1 1 d . . . . .
H21 H 0.658366 0.521298 1.034961 0.086 Uiso 1 1 calc R U . . .
C26 C 0.71011(18) 0.4797(2) 0.75376(17) 0.0682(9) Uani 1 1 d . . . . .
H26 H 0.753301 0.451628 0.742848 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5684(2) 0.5874(2) 1.01253(14) 0.0694(9) Uani 1 1 d . . . . .
H20 H 0.553730 0.600593 1.052713 0.083 Uiso 1 1 calc R U . . .
C10 C 0.75163(16) 0.7408(2) 0.76083(17) 0.0718(9) Uani 1 1 d . . . . .
H10 H 0.799549 0.729514 0.750266 0.086 Uiso 1 1 calc R U . . .
C24 C 0.73664(19) 0.4615(2) 0.8670(2) 0.0817(11) Uani 1 1 d . . . . .
H24 H 0.780119 0.432228 0.858708 0.098 Uiso 1 1 calc R U . . .
C23 C 0.7171(2) 0.4757(3) 0.92579(19) 0.0850(12) Uani 1 1 d . . . . .
H23 H 0.747052 0.455098 0.957401 0.102 Uiso 1 1 calc R U . . .


_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 2.3534(7) . ?
Co1 N2 2.3347(19) . ?
Co1 N1 2.1438(19) . ?
Co1 N3 2.1335(19) . ?
Co1 N4 2.171(2) . ?
Co1 N5 2.164(2) . ?
P1 F2 1.5878(18) . ?
P1 F3 1.5921(18) . ?
P1 F1 1.5942(18) . ?
P1 F4 1.5941(18) . ?
P1 F6 1.5735(19) . ?
P1 F5 1.5801(19) . ?
N2 C7 1.453(3) . ?
N2 C13 1.481(3) . ?
N2 C6 1.473(3) . ?
N1 C5 1.339(3) . ?
N1 C1 1.350(3) . ?
N3 C14 1.337(3) . ?
N3 C18 1.346(3) . ?
N4 C30 1.356(3) . ?
N4 C19 1.325(3) . ?
N5 C29 1.357(3) . ?
N5 C28 1.325(3) . ?
C5 C6 1.501(3) . ?
C5 C4 1.383(3) . ?
C14 C13 1.503(3) . ?
C14 C15 1.388(3) . ?
C7 C12 1.385(3) . ?
C7 C8 1.388(3) . ?
C29 C30 1.435(4) . ?
C29 C25 1.403(4) . ?
C30 C22 1.411(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.401(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(4) . ?
C22 C21 1.397(4) . ?
C22 C23 1.423(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.351(4) . ?
C25 C26 1.405(4) . ?
C25 C24 1.435(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.376(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(4) . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.369(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.356(5) . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.337(5) . ?
C23 H23 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
N2 Co1 Cl1 167.74(5) . . ?
N1 Co1 Cl1 97.06(6) . . ?
N1 Co1 N2 74.36(7) . . ?
N1 Co1 N4 89.83(8) . . ?
N1 Co1 N5 161.65(8) . . ?
N3 Co1 Cl1 95.95(6) . . ?
N3 Co1 N2 77.02(7) . . ?
N3 Co1 N1 98.32(7) . . ?
N3 Co1 N4 167.36(8) . . ?
N3 Co1 N5 92.95(8) . . ?
N4 Co1 Cl1 92.59(6) . . ?
N4 Co1 N2 96.08(7) . . ?
N5 Co1 Cl1 96.11(6) . . ?
N5 Co1 N2 94.30(7) . . ?
N5 Co1 N4 76.85(8) . . ?
F2 P1 F3 90.66(10) . . ?
F2 P1 F1 90.05(10) . . ?
F2 P1 F4 179.39(12) . . ?
F3 P1 F1 179.21(12) . . ?
F3 P1 F4 89.93(10) . . ?
F1 P1 F4 89.37(11) . . ?
F6 P1 F2 89.95(12) . . ?
F6 P1 F3 89.71(12) . . ?
F6 P1 F1 90.64(12) . . ?
F6 P1 F4 89.89(12) . . ?
F6 P1 F5 179.59(14) . . ?
F5 P1 F2 90.43(12) . . ?
F5 P1 F3 90.44(11) . . ?
F5 P1 F1 89.20(11) . . ?
F5 P1 F4 89.73(12) . . ?
C7 N2 Co1 109.17(14) . . ?
C7 N2 C13 113.80(18) . . ?
C7 N2 C6 114.53(19) . . ?
C13 N2 Co1 105.25(14) . . ?
C6 N2 Co1 104.08(14) . . ?
C6 N2 C13 109.15(19) . . ?
C5 N1 Co1 117.17(16) . . ?
C5 N1 C1 118.3(2) . . ?
C1 N1 Co1 124.27(18) . . ?
C14 N3 Co1 117.79(16) . . ?
C14 N3 C18 118.1(2) . . ?
C18 N3 Co1 123.80(18) . . ?
C30 N4 Co1 113.60(16) . . ?
C19 N4 Co1 128.26(19) . . ?
C19 N4 C30 118.0(2) . . ?
C29 N5 Co1 114.09(16) . . ?
C28 N5 Co1 128.03(18) . . ?
C28 N5 C29 117.9(2) . . ?
N1 C5 C6 116.8(2) . . ?
N1 C5 C4 122.1(2) . . ?
C4 C5 C6 121.0(2) . . ?
N3 C14 C13 117.0(2) . . ?
N3 C14 C15 122.0(3) . . ?
C15 C14 C13 120.9(2) . . ?
C12 C7 N2 120.9(2) . . ?
C12 C7 C8 118.2(2) . . ?
C8 C7 N2 120.6(2) . . ?
N5 C29 C30 117.4(2) . . ?
N5 C29 C25 122.9(3) . . ?
C25 C29 C30 119.7(2) . . ?
N4 C30 C29 117.9(2) . . ?
N4 C30 C22 122.2(3) . . ?
C22 C30 C29 119.9(3) . . ?
N2 C13 C14 113.3(2) . . ?
N2 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C6 C5 110.6(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
N5 C28 H28 118.5 . . ?
N5 C28 C27 122.9(3) . . ?
C27 C28 H28 118.5 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C30 C22 C23 118.5(3) . . ?
C21 C22 C30 117.4(3) . . ?
C21 C22 C23 124.1(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
N4 C19 H19 118.3 . . ?
N4 C19 C20 123.5(3) . . ?
C20 C19 H19 118.3 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
C29 C25 C26 117.1(3) . . ?
C29 C25 C24 118.6(3) . . ?
C26 C25 C24 124.2(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
N3 C18 H18 118.7 . . ?
N3 C18 C17 122.7(3) . . ?
C17 C18 H18 118.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C7 C12 96.7(2) . . . . ?
Co1 N2 C7 C8 -77.5(2) . . . . ?
Co1 N2 C13 C14 -32.9(2) . . . . ?
Co1 N2 C6 C5 -42.5(2) . . . . ?
Co1 N1 C5 C6 2.6(3) . . . . ?
Co1 N1 C5 C4 -174.03(19) . . . . ?
Co1 N1 C1 C2 173.4(2) . . . . ?
Co1 N3 C14 C13 -10.1(3) . . . . ?
Co1 N3 C14 C15 173.83(18) . . . . ?
Co1 N3 C18 C17 -172.9(2) . . . . ?
Co1 N4 C30 C29 4.2(3) . . . . ?
Co1 N4 C30 C22 -177.5(2) . . . . ?
Co1 N4 C19 C20 176.3(2) . . . . ?
Co1 N5 C29 C30 -1.7(3) . . . . ?
Co1 N5 C29 C25 -179.4(2) . . . . ?
Co1 N5 C28 C27 178.7(2) . . . . ?
N2 C7 C12 C11 -173.1(2) . . . . ?
N2 C7 C8 C9 173.3(3) . . . . ?
N1 C5 C6 N2 29.8(3) . . . . ?
N1 C5 C4 C3 -0.3(4) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N3 C14 C13 N2 31.1(3) . . . . ?
N3 C14 C15 C16 -0.9(4) . . . . ?
N3 C18 C17 C16 -0.1(5) . . . . ?
N4 C30 C22 C21 1.2(4) . . . . ?
N4 C30 C22 C23 -177.1(3) . . . . ?
N4 C19 C20 C21 0.0(5) . . . . ?
N5 C29 C30 N4 -1.7(3) . . . . ?
N5 C29 C30 C22 179.9(2) . . . . ?
N5 C29 C25 C26 0.9(4) . . . . ?
N5 C29 C25 C24 179.5(3) . . . . ?
N5 C28 C27 C26 0.0(5) . . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C14 N3 C18 C17 0.3(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C7 N2 C13 C14 86.6(2) . . . . ?
C7 N2 C6 C5 -161.6(2) . . . . ?
C7 C12 C11 C10 -0.1(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C29 N5 C28 C27 0.2(4) . . . . ?
C29 C30 C22 C21 179.5(3) . . . . ?
C29 C30 C22 C23 1.1(4) . . . . ?
C29 C25 C26 C27 -0.7(4) . . . . ?
C29 C25 C24 C23 -0.1(5) . . . . ?
C30 N4 C19 C20 0.5(4) . . . . ?
C30 C29 C25 C26 -176.8(3) . . . . ?
C30 C29 C25 C24 1.8(4) . . . . ?
C30 C22 C21 C20 -0.7(5) . . . . ?
C30 C22 C23 C24 0.6(5) . . . . ?
C13 N2 C7 C12 -20.5(3) . . . . ?
C13 N2 C7 C8 165.3(2) . . . . ?
C13 N2 C6 C5 69.5(3) . . . . ?
C13 C14 C15 C16 -176.8(2) . . . . ?
C6 N2 C7 C12 -147.1(2) . . . . ?
C6 N2 C7 C8 38.7(3) . . . . ?
C6 N2 C13 C14 -144.1(2) . . . . ?
C6 C5 C4 C3 -176.7(3) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
C12 C11 C10 C9 -1.3(5) . . . . ?
C8 C7 C12 C11 1.3(4) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C4 C5 C6 N2 -153.5(2) . . . . ?
C28 N5 C29 C30 177.1(2) . . . . ?
C28 N5 C29 C25 -0.6(4) . . . . ?
C28 C27 C26 C25 0.3(5) . . . . ?
C1 N1 C5 C6 177.2(2) . . . . ?
C1 N1 C5 C4 0.6(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C22 C21 C20 C19 0.1(5) . . . . ?
C15 C14 C13 N2 -152.8(2) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C19 N4 C30 C29 -179.4(2) . . . . ?
C19 N4 C30 C22 -1.1(4) . . . . ?
C25 C29 C30 N4 176.1(2) . . . . ?
C25 C29 C30 C22 -2.3(4) . . . . ?
C25 C24 C23 C22 -1.1(6) . . . . ?
C18 N3 C14 C13 176.3(2) . . . . ?
C18 N3 C14 C15 0.2(4) . . . . ?
C21 C22 C23 C24 -177.7(4) . . . . ?
C26 C25 C24 C23 178.3(4) . . . . ?
C24 C25 C26 C27 -179.2(3) . . . . ?
C23 C22 C21 C20 177.6(3) . . . . ?

_olex2_date_sample_data_collection 2018-09-06
_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 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_exp_9723
_database_code_depnum_ccdc_archive 'CCDC 2126294'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT HYDERABAD
India
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Cl Co N5, F6 P, 1[CHCl3]'
_chemical_formula_sum            'C28 H25 Cl Co F6 N5 P'
_chemical_formula_weight         670.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H25 Cl Co N5, F6P, 1[CHCl3]'
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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                   9.2731(4)
_cell_length_b                   12.8142(6)
_cell_length_c                   15.5282(7)
_cell_angle_alpha                113.007(4)
_cell_angle_beta                 96.280(4)
_cell_angle_gamma                92.907(4)
_cell_volume                     1679.38(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.2970
_cell_measurement_theta_min      2.6570
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             682
_exptl_crystal_preparation       273
_exptl_crystal_recrystallization_method 273
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      273
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  16.00   1.00   14.40    --  -18.08 -89.00  67.00   46
  2  ω    -52.00 -19.00   1.00   14.40    --  -18.08  89.00-176.00   33
  3  ω     63.00  92.00   1.00   14.40    --   19.64 178.00 -30.00   29
  4  ω    -51.00  -9.00   1.00   14.40    --   19.64 -19.00 -60.00   42
  5  ω      7.00  60.00   1.00   14.40    --   19.64 -99.00 -30.00   53
  6  ω     60.00  86.00   1.00   14.40    --   19.64 178.00 120.00   26
  7  ω    -53.00  93.00   1.00   14.40    --   19.64   0.00 150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0677702000
_diffrn_orient_matrix_UB_12      -0.0008088000
_diffrn_orient_matrix_UB_13      -0.0264338000
_diffrn_orient_matrix_UB_21      -0.0137061000
_diffrn_orient_matrix_UB_22      0.0510544000
_diffrn_orient_matrix_UB_23      0.0368316000
_diffrn_orient_matrix_UB_31      0.0346902000
_diffrn_orient_matrix_UB_32      0.0323623000
_diffrn_orient_matrix_UB_33      -0.0213786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5745
_reflns_number_total             7643
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.031
_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)+(0.0411P)²+0.3075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C1(H1), C12(H12), C4(H4), C19(H19), C15(H15), C20(H20),
 C8(H8), C27(H27), C17(H17), C25(H25), C10(H10), C22(H22), C2(H2), C16(H16),
 C3(H3), C11(H11), C9(H9), C26(H26), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16108(3) 0.84797(2) 0.80348(2) 0.03931(9) Uani 1 1 d . . . . .
Cl1 Cl 0.25771(7) 1.01212(5) 0.93797(4) 0.05595(17) Uani 1 1 d . . . . .
P1 P 0.68552(7) 0.28273(6) 0.63587(5) 0.05313(17) Uani 1 1 d . . . . .
N2 N 0.09290(19) 0.66533(15) 0.67933(12) 0.0390(4) Uani 1 1 d . . . . .
N3 N 0.3529(2) 0.76051(15) 0.79703(13) 0.0421(4) Uani 1 1 d . . . . .
F3 F 0.6343(2) 0.27310(16) 0.53285(12) 0.0863(5) Uani 1 1 d . . . . .
F4 F 0.5433(2) 0.34091(17) 0.66956(13) 0.0919(6) Uani 1 1 d . . . . .
N4 N -0.0368(2) 0.92166(16) 0.78393(13) 0.0444(4) Uani 1 1 d . . . . .
N1 N 0.0670(2) 0.75223(15) 0.87188(13) 0.0438(4) Uani 1 1 d . . . . .
F6 F 0.6047(2) 0.16330(15) 0.61317(15) 0.1013(7) Uani 1 1 d . . . . .
N5 N 0.2041(2) 0.92234(16) 0.70712(13) 0.0443(4) Uani 1 1 d . . . . .
F1 F 0.7393(2) 0.2931(2) 0.73899(14) 0.1088(7) Uani 1 1 d . . . . .
F2 F 0.8257(2) 0.2230(2) 0.60101(17) 0.1128(8) Uani 1 1 d . . . . .
F5 F 0.7667(3) 0.40329(17) 0.65946(17) 0.1200(8) Uani 1 1 d . . . . .
C7 C -0.0252(2) 0.67269(18) 0.61478(15) 0.0431(5) Uani 1 1 d . . . . .
C5 C 0.0253(2) 0.64097(18) 0.82350(15) 0.0402(5) Uani 1 1 d . . . . .
C6 C 0.0585(3) 0.58534(18) 0.72389(15) 0.0439(5) Uani 1 1 d . . . . .
H6A H 0.140616 0.541328 0.723737 0.053 Uiso 1 1 calc R U . . .
H6B H -0.024783 0.532527 0.685471 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0359(3) 0.9785(2) 0.72736(16) 0.0476(5) Uani 1 1 d . . . . .
C14 C 0.3555(2) 0.66425(18) 0.71979(16) 0.0423(5) Uani 1 1 d . . . . .
C13 C 0.2333(2) 0.6404(2) 0.64060(15) 0.0446(5) Uani 1 1 d . . . . .
H13A H 0.252560 0.687450 0.606241 0.053 Uiso 1 1 calc R U . . .
H13B H 0.226730 0.561155 0.597020 0.053 Uiso 1 1 calc R U . . .
C28 C 0.3311(3) 0.9246(2) 0.67422(17) 0.0533(6) Uani 1 1 d . . . . .
H28 H 0.405374 0.887619 0.691609 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4611(3) 0.7877(2) 0.86919(17) 0.0495(6) Uani 1 1 d . . . . .
H18 H 0.460522 0.854525 0.922438 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0983(3) 0.97775(19) 0.68359(16) 0.0479(6) Uani 1 1 d . . . . .
C1 C 0.0449(3) 0.8007(2) 0.96286(17) 0.0562(6) Uani 1 1 d . . . . .
H1 H 0.073527 0.878092 0.996542 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0040(3) 0.6894(2) 0.53404(17) 0.0553(6) Uani 1 1 d . . . . .
H12 H 0.089124 0.689864 0.517215 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0398(3) 0.5767(2) 0.86509(18) 0.0552(6) Uani 1 1 d . . . . .
H4 H -0.068678 0.499490 0.830494 0.066 Uiso 1 1 calc R U . . .
C19 C -0.1530(3) 0.9239(2) 0.82826(18) 0.0528(6) Uani 1 1 d . . . . .
H19 H -0.154196 0.883907 0.866962 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4641(3) 0.5931(2) 0.71389(19) 0.0546(6) Uani 1 1 d . . . . .
H15 H 0.463200 0.526723 0.660058 0.066 Uiso 1 1 calc R U . . .
C20 C -0.2708(3) 0.9818(2) 0.8199(2) 0.0632(7) Uani 1 1 d . . . . .
H20 H -0.349249 0.981610 0.852365 0.076 Uiso 1 1 calc R U . . .
C8 C -0.1663(3) 0.6698(2) 0.63586(19) 0.0609(7) Uani 1 1 d . . . . .
H8 H -0.184044 0.656868 0.688837 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3569(3) 0.9791(2) 0.61592(19) 0.0627(7) Uani 1 1 d . . . . .
H27 H 0.446815 0.979324 0.594631 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5725(3) 0.7210(2) 0.8677(2) 0.0588(7) Uani 1 1 d . . . . .
H17 H 0.646007 0.742267 0.918912 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1168(3) 1.0324(2) 0.6237(2) 0.0673(8) Uani 1 1 d . . . . .
H25 H 0.041489 1.068521 0.606312 0.081 Uiso 1 1 calc R U . . .
C10 C -0.2582(3) 0.7037(3) 0.5005(2) 0.0737(8) Uani 1 1 d . . . . .
H10 H -0.335660 0.714658 0.462524 0.088 Uiso 1 1 calc R U . . .
C22 C -0.1510(3) 1.0376(3) 0.7158(2) 0.0700(8) Uani 1 1 d . . . . .
H22 H -0.149111 1.076349 0.676165 0.084 Uiso 1 1 calc R U . . .
C2 C -0.0174(3) 0.7415(3) 1.00767(19) 0.0670(8) Uani 1 1 d . . . . .
H2 H -0.029930 0.777460 1.070840 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5740(3) 0.6220(2) 0.7891(2) 0.0622(7) Uani 1 1 d . . . . .
H16 H 0.648116 0.575146 0.786680 0.075 Uiso 1 1 calc R U . . .
C3 C -0.0615(3) 0.6277(3) 0.9578(2) 0.0689(8) Uani 1 1 d . . . . .
H3 H -0.105580 0.585541 0.986596 0.083 Uiso 1 1 calc R U . . .
C11 C -0.1197(3) 0.7052(3) 0.4784(2) 0.0712(8) Uani 1 1 d . . . . .
H11 H -0.103235 0.717149 0.424806 0.085 Uiso 1 1 calc R U . . .
C9 C -0.2808(3) 0.6859(3) 0.5794(2) 0.0743(8) Uani 1 1 d . . . . .
H9 H -0.374616 0.684659 0.595158 0.089 Uiso 1 1 calc R U . . .
C26 C 0.2486(4) 1.0324(3) 0.5902(2) 0.0751(9) Uani 1 1 d . . . . .
H26 H 0.262964 1.068908 0.550092 0.090 Uiso 1 1 calc R U . . .
C21 C -0.2690(3) 1.0394(3) 0.7626(2) 0.0763(9) Uani 1 1 d . . . . .
H21 H -0.346788 1.079642 0.755297 0.092 Uiso 1 1 calc R U . . .


_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 2.3568(7) . ?
Co1 N2 2.3770(18) . ?
Co1 N3 2.1406(19) . ?
Co1 N4 2.1518(19) . ?
Co1 N1 2.1229(17) . ?
Co1 N5 2.1246(17) . ?
P1 F3 1.5728(17) . ?
P1 F4 1.5856(19) . ?
P1 F6 1.5594(17) . ?
P1 F1 1.5758(19) . ?
P1 F2 1.581(2) . ?
P1 F5 1.5705(18) . ?
N2 C7 1.434(3) . ?
N2 C6 1.483(3) . ?
N2 C13 1.491(3) . ?
N3 C14 1.347(3) . ?
N3 C18 1.341(3) . ?
N4 C23 1.343(3) . ?
N4 C19 1.336(3) . ?
N1 C5 1.338(3) . ?
N1 C1 1.347(3) . ?
N5 C28 1.337(3) . ?
N5 C24 1.340(3) . ?
C7 C12 1.384(3) . ?
C7 C8 1.386(3) . ?
C5 C6 1.503(3) . ?
C5 C4 1.382(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C23 C24 1.480(3) . ?
C23 C22 1.375(4) . ?
C14 C13 1.502(3) . ?
C14 C15 1.379(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.374(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(3) . ?
C24 C25 1.384(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.360(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.352(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(4) . ?
C10 C9 1.366(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C21 H21 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
Cl1 Co1 N2 169.78(5) . . ?
N3 Co1 Cl1 95.81(5) . . ?
N3 Co1 N2 75.21(7) . . ?
N3 Co1 N4 170.16(7) . . ?
N4 Co1 Cl1 92.39(5) . . ?
N4 Co1 N2 97.03(7) . . ?
N1 Co1 Cl1 98.88(5) . . ?
N1 Co1 N2 76.61(6) . . ?
N1 Co1 N3 90.27(7) . . ?
N1 Co1 N4 93.83(7) . . ?
N1 Co1 N5 164.30(7) . . ?
N5 Co1 Cl1 93.90(5) . . ?
N5 Co1 N2 92.16(6) . . ?
N5 Co1 N3 97.51(7) . . ?
N5 Co1 N4 76.47(7) . . ?
F3 P1 F4 90.12(11) . . ?
F3 P1 F1 179.11(12) . . ?
F3 P1 F2 89.35(11) . . ?
F6 P1 F3 91.31(11) . . ?
F6 P1 F4 90.09(11) . . ?
F6 P1 F1 89.31(12) . . ?
F6 P1 F2 89.16(12) . . ?
F6 P1 F5 179.61(13) . . ?
F1 P1 F4 90.51(12) . . ?
F1 P1 F2 90.02(12) . . ?
F2 P1 F4 179.07(14) . . ?
F5 P1 F3 89.02(12) . . ?
F5 P1 F4 89.70(13) . . ?
F5 P1 F1 90.36(13) . . ?
F5 P1 F2 91.06(13) . . ?
C7 N2 Co1 109.38(13) . . ?
C7 N2 C6 114.31(16) . . ?
C7 N2 C13 115.15(16) . . ?
C6 N2 Co1 107.11(12) . . ?
C6 N2 C13 108.90(17) . . ?
C13 N2 Co1 100.90(12) . . ?
C14 N3 Co1 117.22(15) . . ?
C18 N3 Co1 124.01(16) . . ?
C18 N3 C14 118.3(2) . . ?
C23 N4 Co1 115.44(15) . . ?
C19 N4 Co1 126.26(15) . . ?
C19 N4 C23 118.0(2) . . ?
C5 N1 Co1 119.68(14) . . ?
C5 N1 C1 118.43(19) . . ?
C1 N1 Co1 121.88(16) . . ?
C28 N5 Co1 124.94(17) . . ?
C24 N5 Co1 116.52(15) . . ?
C24 N5 C28 118.4(2) . . ?
C12 C7 N2 122.8(2) . . ?
C12 C7 C8 117.7(2) . . ?
C8 C7 N2 119.38(19) . . ?
N1 C5 C6 118.38(18) . . ?
N1 C5 C4 121.2(2) . . ?
C4 C5 C6 120.3(2) . . ?
N2 C6 C5 114.86(17) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
N4 C23 C24 115.8(2) . . ?
N4 C23 C22 120.9(2) . . ?
C22 C23 C24 123.2(2) . . ?
N3 C14 C13 115.5(2) . . ?
N3 C14 C15 122.0(2) . . ?
C15 C14 C13 122.5(2) . . ?
N2 C13 C14 109.87(17) . . ?
N2 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N5 C28 H28 118.5 . . ?
N5 C28 C27 123.1(3) . . ?
C27 C28 H28 118.5 . . ?
N3 C18 H18 118.7 . . ?
N3 C18 C17 122.7(2) . . ?
C17 C18 H18 118.7 . . ?
N5 C24 C23 115.74(19) . . ?
N5 C24 C25 121.2(2) . . ?
C25 C24 C23 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.5 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
N4 C19 H19 118.1 . . ?
N4 C19 C20 123.7(2) . . ?
C20 C19 H19 118.1 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 H20 121.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 H27 120.8 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.9(2) . . ?
C16 C17 H17 120.5 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C7 C12 94.4(2) . . . . ?
Co1 N2 C7 C8 -81.7(2) . . . . ?
Co1 N2 C6 C5 19.7(2) . . . . ?
Co1 N2 C13 C14 47.96(18) . . . . ?
Co1 N3 C14 C13 9.5(2) . . . . ?
Co1 N3 C14 C15 -171.01(16) . . . . ?
Co1 N3 C18 C17 170.72(17) . . . . ?
Co1 N4 C23 C24 2.6(3) . . . . ?
Co1 N4 C23 C22 -174.4(2) . . . . ?
Co1 N4 C19 C20 173.4(2) . . . . ?
Co1 N1 C5 C6 5.1(3) . . . . ?
Co1 N1 C5 C4 -178.31(17) . . . . ?
Co1 N1 C1 C2 178.9(2) . . . . ?
Co1 N5 C28 C27 -176.33(18) . . . . ?
Co1 N5 C24 C23 -0.7(3) . . . . ?
Co1 N5 C24 C25 177.93(19) . . . . ?
N2 C7 C12 C11 -174.6(2) . . . . ?
N2 C7 C8 C9 174.7(2) . . . . ?
N3 C14 C13 N2 -42.5(2) . . . . ?
N3 C14 C15 C16 -0.6(3) . . . . ?
N3 C18 C17 C16 0.0(4) . . . . ?
N4 C23 C24 N5 -1.3(3) . . . . ?
N4 C23 C24 C25 -179.9(2) . . . . ?
N4 C23 C22 C21 0.3(4) . . . . ?
N4 C19 C20 C21 0.5(4) . . . . ?
N1 C5 C6 N2 -18.1(3) . . . . ?
N1 C5 C4 C3 -0.3(4) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
N5 C28 C27 C26 -0.4(4) . . . . ?
N5 C24 C25 C26 -2.0(4) . . . . ?
C7 N2 C6 C5 -101.6(2) . . . . ?
C7 N2 C13 C14 165.58(17) . . . . ?
C7 C12 C11 C10 -0.7(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C6 N2 C7 C12 -145.5(2) . . . . ?
C6 N2 C7 C8 38.4(3) . . . . ?
C6 N2 C13 C14 -64.5(2) . . . . ?
C6 C5 C4 C3 176.2(2) . . . . ?
C23 N4 C19 C20 -0.6(4) . . . . ?
C23 C24 C25 C26 176.5(3) . . . . ?
C23 C22 C21 C20 -0.4(5) . . . . ?
C14 N3 C18 C17 -0.7(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C13 N2 C7 C12 -18.3(3) . . . . ?
C13 N2 C7 C8 165.6(2) . . . . ?
C13 N2 C6 C5 128.1(2) . . . . ?
C13 C14 C15 C16 178.9(2) . . . . ?
C28 N5 C24 C23 -176.1(2) . . . . ?
C28 N5 C24 C25 2.6(3) . . . . ?
C28 C27 C26 C25 0.9(4) . . . . ?
C18 N3 C14 C13 -178.45(18) . . . . ?
C18 N3 C14 C15 1.0(3) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C24 N5 C28 C27 -1.4(4) . . . . ?
C24 C23 C22 C21 -176.5(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C1 N1 C5 C6 -176.2(2) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C12 C7 C8 C9 -1.6(4) . . . . ?
C4 C5 C6 N2 165.3(2) . . . . ?
C19 N4 C23 C24 177.2(2) . . . . ?
C19 N4 C23 C22 0.2(4) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C15 C14 C13 N2 138.0(2) . . . . ?
C8 C7 C12 C11 1.5(4) . . . . ?
C22 C23 C24 N5 175.6(2) . . . . ?
C22 C23 C24 C25 -3.0(4) . . . . ?
C11 C10 C9 C8 0.1(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 351.4 109.0 '2 CHCl3'
2 0.500 0.500 0.500 13.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-04-19
_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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.889
