# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Radical
_database_code_depnum_ccdc_archive 'CCDC 1882619'
loop_
_audit_author_name
_audit_author_address
'Dr. Sanjit Konar'
;IISER Bhopal
India
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-11-21
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.10.03 svn.r3461 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 F3 N4'
_chemical_formula_sum            'C19 H12 F3 N4'
_chemical_formula_weight         353.33
_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'
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'

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

_cell_length_a                   7.5072(5)
_cell_length_b                   10.1625(5)
_cell_length_c                   11.5906(8)
_cell_angle_alpha                70.372(3)
_cell_angle_beta                 79.685(3)
_cell_angle_gamma                71.518(3)
_cell_volume                     787.32(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/2
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.6454
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13228
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      140.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2262
_reflns_number_total             3094
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.213
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.044
_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)+(0.0481P)²+0.2957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C22(H22), C23(H23), C24(H24), C2(H2), C3(H3), C26(H26), C9(H9),
 C25(H25), C10(H10), C12(H12), C11(H11)
;
_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
F2 F 0.67202(18) 0.64607(14) 0.93582(11) 0.0396(3) Uani 1 1 d . . . . .
F1 F 0.37840(18) 0.67860(14) 0.92885(12) 0.0431(4) Uani 1 1 d . . . . .
F3 F 0.5152(2) 0.83770(12) 0.81102(12) 0.0495(4) Uani 1 1 d . . . . .
N2 N 0.4879(2) 0.32561(16) 0.68606(14) 0.0196(4) Uani 1 1 d . . . . .
N1 N 0.7722(2) 0.38697(16) 0.50842(14) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.5625(2) 0.23968(17) 0.61107(14) 0.0221(4) Uani 1 1 d . . . . .
N4 N 0.8994(2) 0.22192(18) 0.35248(14) 0.0267(4) Uani 1 1 d . . . . .
C21 C 0.3406(3) 0.28284(19) 0.77475(16) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.6999(3) 0.27642(19) 0.52755(16) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.5025(3) 0.51109(19) 0.77139(17) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.408564 0.488863 0.835597 0.022 Uiso 1 1 calc R . . . .
C22 C 0.3773(3) 0.1402(2) 0.84965(17) 0.0223(4) Uani 1 1 d . . . . .
H22 H 0.497496 0.073494 0.842777 0.027 Uiso 1 1 calc R . . . .
C23 C 0.2367(3) 0.0961(2) 0.93471(17) 0.0236(4) Uani 1 1 d . . . . .
H23 H 0.260408 -0.001414 0.986837 0.028 Uiso 1 1 calc R . . . .
C1 C 0.7033(3) 0.46634(19) 0.59002(16) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.5850(3) 0.61934(19) 0.76199(17) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.5611(3) 0.43613(19) 0.68432(16) 0.0175(4) Uani 1 1 d . . . . .
C24 C 0.0623(3) 0.1933(2) 0.94385(17) 0.0233(4) Uani 1 1 d . . . . .
H24 H -0.033882 0.162899 1.002342 0.028 Uiso 1 1 calc R . . . .
C2 C 0.7788(3) 0.57936(19) 0.58246(17) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.871297 0.603974 0.517917 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7203(3) 0.65447(19) 0.66746(18) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.772377 0.730563 0.661607 0.027 Uiso 1 1 calc R . . . .
C26 C 0.1666(3) 0.3815(2) 0.78169(17) 0.0231(4) Uani 1 1 d . . . . .
H26 H 0.142508 0.478672 0.728882 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7770(3) 0.1799(2) 0.44666(16) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.7233(3) 0.0539(2) 0.46977(18) 0.0262(5) Uani 1 1 d . . . . .
H9 H 0.635851 0.027474 0.537345 0.031 Uiso 1 1 calc R . . . .
C25 C 0.0275(3) 0.3352(2) 0.86791(18) 0.0254(5) Uani 1 1 d . . . . .
H25 H -0.092799 0.401737 0.874723 0.031 Uiso 1 1 calc R . . . .
C41 C 0.5360(3) 0.6949(2) 0.85859(19) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.7986(3) -0.0322(2) 0.39325(19) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.763091 -0.118356 0.406831 0.037 Uiso 1 1 calc R . . . .
C12 C 0.9709(3) 0.1358(2) 0.28024(18) 0.0316(5) Uani 1 1 d . . . . .
H12 H 1.058198 0.163975 0.213178 0.038 Uiso 1 1 calc R . . . .
C11 C 0.9261(3) 0.0087(2) 0.29681(19) 0.0308(5) Uani 1 1 d . . . . .
H11 H 0.981737 -0.049038 0.243124 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 C41 1.341(2) . ?
F1 C41 1.334(2) . ?
F3 C41 1.335(2) . ?
N2 N3 1.363(2) . ?
N2 C21 1.437(2) . ?
N2 C6 1.391(2) . ?
N1 C7 1.335(2) . ?
N1 C1 1.373(2) . ?
N3 C7 1.336(2) . ?
N4 C8 1.340(2) . ?
N4 C12 1.337(3) . ?
C21 C22 1.385(3) . ?
C21 C26 1.380(3) . ?
C7 C8 1.497(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(3) . ?
C5 C6 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C1 C6 1.412(3) . ?
C1 C2 1.406(2) . ?
C4 C3 1.388(3) . ?
C4 C41 1.493(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(3) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.390(3) . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C25 H25 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 N2 C21 114.22(14) . . ?
N3 N2 C6 122.47(15) . . ?
C6 N2 C21 123.03(15) . . ?
C7 N1 C1 115.14(15) . . ?
C7 N3 N2 115.75(15) . . ?
C12 N4 C8 116.85(17) . . ?
C22 C21 N2 118.17(17) . . ?
C26 C21 N2 120.20(16) . . ?
C26 C21 C22 121.62(17) . . ?
N1 C7 N3 128.00(17) . . ?
N1 C7 C8 117.96(16) . . ?
N3 C7 C8 114.04(16) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.30(17) . . ?
C6 C5 H5 120.8 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.17(18) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.11(18) . . ?
C24 C23 H23 119.9 . . ?
N1 C1 C6 122.19(16) . . ?
N1 C1 C2 119.54(17) . . ?
C2 C1 C6 118.25(17) . . ?
C5 C4 C41 119.87(17) . . ?
C3 C4 C5 121.41(17) . . ?
C3 C4 C41 118.64(17) . . ?
N2 C6 C5 122.70(16) . . ?
N2 C6 C1 116.00(16) . . ?
C5 C6 C1 121.28(17) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.02(18) . . ?
C25 C24 H24 120.0 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.63(18) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.07(17) . . ?
C2 C3 H3 120.0 . . ?
C21 C26 H26 120.8 . . ?
C21 C26 C25 118.33(17) . . ?
C25 C26 H26 120.8 . . ?
N4 C8 C7 116.26(16) . . ?
N4 C8 C9 122.72(17) . . ?
C9 C8 C7 121.02(17) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.07(19) . . ?
C10 C9 H9 120.5 . . ?
C24 C25 C26 120.74(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
F2 C41 C4 111.73(16) . . ?
F1 C41 F2 105.93(16) . . ?
F1 C41 F3 106.95(16) . . ?
F1 C41 C4 113.95(16) . . ?
F3 C41 F2 105.43(16) . . ?
F3 C41 C4 112.27(16) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.92(19) . . ?
C11 C10 H10 120.5 . . ?
N4 C12 H12 117.9 . . ?
N4 C12 C11 124.24(19) . . ?
C11 C12 H12 117.9 . . ?
C10 C11 C12 118.19(19) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_Nickel_complex
_database_code_depnum_ccdc_archive 'CCDC 1882621'
loop_
_audit_author_name
_audit_author_address
'Dr. Sanjit Konar'
;IISER Bhopal
India
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-01-26
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H14 F15 N4 Ni O4'
_chemical_formula_sum            'C29 H14 F15 N4 Ni O4'
_chemical_formula_weight         826.15
_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'
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'
Ni Ni 0.3393 1.1124 '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                   13.6466(19)
_cell_length_b                   23.027(4)
_cell_length_c                   21.015(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.376(5)
_cell_angle_gamma                90
_cell_volume                     6367.3(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    51789
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/2
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6495
_diffrn_reflns_av_R_equivalents  0.1293
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            108167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      140.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7476
_reflns_number_total             12093
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         12093
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.050
_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)+(0.0268P)²+12.1980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C1B, F1B', F2B', F3B', C02S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1A, F2A, F3A, C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1B, F1B, F2B, F3B, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4B, F5B, F6B, C3B, C5B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1A, F1A', F2A', F3A', C02I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29B, C32B, F20B, F21B, F22B, F1, F2, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F7A, F8A, F9A, C6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: F1A(0.5) F2A(0.5) F3A(0.5) C4A(0.5) F1A'(0.5) F2A'(0.5) F3A'(0.5)
 C02I(0.5) F4B(0.5) F5B(0.5) F6B(0.5) C5B(0.5) F1B(0.5) F2B(0.5) F3B(0.5)
 C4B(0.5) F1B'(0.5) F2B'(0.5) F3B'(0.5) C02S(0.5) F20B(0.5) F21B(0.5) F22B(0.5)
 F1(0.5) F2(0.5) F3(0.5) F5B'(0.5) F6B'(0.5) F4B'(0.5) C5B'(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C8A(H8A), C8B(H8B), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C27A(H27A), C28A(H28A), C30A(H30A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C20B(H20B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C30B(H30B), C34B(H34B), C35B(H35B),
 C36B(H36B), C37B(H37B), C38B(H38B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.85519(3) 0.37293(2) 0.54700(2) 0.02057(13) Uani 1 1 d . . . . .
Ni1B Ni 0.37932(4) 0.62873(2) 0.05889(2) 0.02607(14) Uani 1 1 d . . . . .
F4A F 0.6713(3) 0.20932(13) 0.45719(16) 0.0881(12) Uani 1 1 d . . . . .
F5A F 0.7634(2) 0.21962(15) 0.39266(18) 0.0921(13) Uani 1 1 d . . . . .
F6A F 0.6088(2) 0.24453(12) 0.36197(14) 0.0687(9) Uani 1 1 d . . . . .
O1A O 0.75804(19) 0.42555(11) 0.48121(13) 0.0272(6) Uani 1 1 d . . . . .
O2A O 0.80620(18) 0.30459(11) 0.48330(12) 0.0238(6) Uani 1 1 d . . . . .
C1A C 0.6776(3) 0.40671(18) 0.4432(2) 0.0278(9) Uani 1 1 d . U . . .
C2A C 0.6537(3) 0.34991(17) 0.42150(19) 0.0262(10) Uani 1 1 d . . . . .
H2A H 0.590598 0.342460 0.392390 0.031 Uiso 1 1 calc R . . . .
C3A C 0.7209(3) 0.30410(17) 0.44200(18) 0.0236(9) Uani 1 1 d . . . . .
C5A C 0.6897(3) 0.2448(2) 0.4120(2) 0.0392(12) Uani 1 1 d . . . . .
F1A F 0.5654(10) 0.4745(6) 0.4640(6) 0.135(4) Uani 0.5 1 d . U P A 1
F2A F 0.6483(7) 0.5003(4) 0.3975(7) 0.114(4) Uani 0.5 1 d . U P A 1
F3A F 0.5254(13) 0.4451(9) 0.3692(8) 0.075(4) Uani 0.5 1 d . U P A 1
C4A C 0.6067(11) 0.4509(9) 0.4171(11) 0.050(3) Uani 0.5 1 d . U P A 1
F1A' F 0.6202(6) 0.5042(4) 0.4316(5) 0.059(2) Uani 0.5 1 d . U P A 2
F2A' F 0.5443(13) 0.4409(8) 0.3559(6) 0.056(3) Uani 0.5 1 d . U P A 2
F3A' F 0.5192(6) 0.4431(4) 0.4524(5) 0.073(2) Uani 0.5 1 d . U P A 2
C02I C 0.5851(13) 0.4543(10) 0.4215(12) 0.0397(19) Uani 0.5 1 d . U P A 2
F4B F 0.4547(8) 0.7905(3) 0.1908(4) 0.083(2) Uani 0.5 1 d . U P B 1
F5B F 0.5942(10) 0.7763(5) 0.1622(7) 0.070(3) Uani 0.5 1 d . U P B 1
F6B F 0.5826(10) 0.7546(5) 0.2589(4) 0.078(3) Uani 0.5 1 d . U P B 1
O1B O 0.4437(2) 0.57592(12) 0.13634(13) 0.0340(7) Uani 1 1 d . . . . .
O2B O 0.46410(19) 0.69632(11) 0.10926(12) 0.0264(6) Uani 1 1 d . . . . .
C1B C 0.4777(3) 0.59419(19) 0.1939(2) 0.0345(10) Uani 1 1 d . U . . .
C2B C 0.5048(3) 0.65048(19) 0.2148(2) 0.0341(11) Uani 1 1 d . . . . .
H2B H 0.527540 0.657850 0.259828 0.041 Uiso 1 1 calc R . . . .
C3B C 0.4991(3) 0.69638(18) 0.1708(2) 0.0285(9) Uani 1 1 d . U . . .
C5B C 0.549(3) 0.7589(13) 0.1976(17) 0.055(2) Uani 0.5 1 d . U P B 1
F1B F 0.4157(11) 0.5260(5) 0.2490(6) 0.128(4) Uani 0.5 1 d . U P C 1
F2B F 0.5535(12) 0.5059(6) 0.2377(7) 0.101(4) Uani 0.5 1 d . U P C 1
F3B F 0.5401(10) 0.5688(5) 0.3081(5) 0.108(4) Uani 0.5 1 d . U P C 1
C4B C 0.499(2) 0.5529(6) 0.2505(10) 0.061(3) Uani 0.5 1 d . U P C 1
F1B' F 0.4225(8) 0.5016(4) 0.2264(4) 0.066(2) Uani 0.5 1 d . U P C 2
F2B' F 0.5823(8) 0.5200(6) 0.2489(8) 0.074(3) Uani 0.5 1 d . U P C 2
F3B' F 0.4845(7) 0.5599(4) 0.3018(4) 0.052(2) Uani 0.5 1 d . U P C 2
C02S C 0.4943(14) 0.5416(7) 0.2427(8) 0.0324(17) Uani 0.5 1 d . U P C 2
F7A F 1.0279(4) 0.25420(15) 0.7324(2) 0.170(2) Uani 1 1 d . U . . .
F8A F 1.0335(2) 0.21512(16) 0.6433(2) 0.0998(12) Uani 1 1 d . U . . .
F9A F 0.9317(2) 0.18384(12) 0.69400(14) 0.0664(8) Uani 1 1 d . U . . .
F10A F 0.5734(3) 0.34835(14) 0.6328(2) 0.1007(14) Uani 1 1 d . . . . .
F11A F 0.5544(2) 0.28622(16) 0.55645(16) 0.0750(10) Uani 1 1 d . . . . .
F12A F 0.6023(2) 0.25961(15) 0.65673(16) 0.0787(10) Uani 1 1 d . . . . .
O3A O 0.93494(19) 0.31567(11) 0.61522(12) 0.0267(7) Uani 1 1 d . . . . .
O4A O 0.73306(19) 0.35603(12) 0.58263(13) 0.0277(7) Uani 1 1 d . . . . .
C6A C 0.9722(4) 0.2320(2) 0.6787(3) 0.0541(11) Uani 1 1 d . U . . .
C7A C 0.8953(3) 0.27595(18) 0.64078(18) 0.0284(10) Uani 1 1 d . . . . .
C8A C 0.7947(3) 0.26909(19) 0.6404(2) 0.0341(11) Uani 1 1 d . . . . .
H8A H 0.775324 0.236041 0.659390 0.041 Uiso 1 1 calc R . . . .
C9A C 0.7219(3) 0.31022(19) 0.6123(2) 0.0305(10) Uani 1 1 d . . . . .
C10A C 0.6115(4) 0.3015(2) 0.6150(3) 0.0497(14) Uani 1 1 d . . . . .
F7B F 0.1379(3) 0.73516(14) -0.11352(15) 0.0922(12) Uani 1 1 d . . . . .
F8B F 0.2867(3) 0.77440(16) -0.09483(16) 0.0921(13) Uani 1 1 d . . . . .
F9B F 0.1732(2) 0.81245(12) -0.05659(14) 0.0607(8) Uani 1 1 d . . . . .
F10B F 0.0923(3) 0.65893(16) 0.14325(19) 0.0980(13) Uani 1 1 d . . . . .
F11B F 0.2178(3) 0.7033(2) 0.20657(18) 0.1187(16) Uani 1 1 d . . . . .
F12B F 0.1044(3) 0.75042(16) 0.1389(2) 0.0989(13) Uani 1 1 d . . . . .
O3B O 0.3082(2) 0.68418(12) -0.01438(13) 0.0330(7) Uani 1 1 d . . . . .
O4B O 0.2736(2) 0.64902(13) 0.10712(14) 0.0366(7) Uani 1 1 d . . . . .
C6B C 0.2130(4) 0.7621(2) -0.0683(2) 0.0512(14) Uani 1 1 d . . . . .
C7B C 0.2466(3) 0.72271(19) -0.0084(2) 0.0321(11) Uani 1 1 d . . . . .
C8B C 0.2034(3) 0.7316(2) 0.0437(2) 0.0384(12) Uani 1 1 d . . . . .
H8B H 0.163841 0.764477 0.043680 0.046 Uiso 1 1 calc R . . . .
C9B C 0.2177(3) 0.6930(2) 0.0956(2) 0.0361(11) Uani 1 1 d . . . . .
C10B C 0.1574(4) 0.7022(3) 0.1470(3) 0.0600(15) Uani 1 1 d . . . . .
F20A F 0.6470(2) 0.62896(14) 0.69719(16) 0.0773(10) Uani 1 1 d . . . . .
F21A F 0.7259(3) 0.59601(15) 0.79010(16) 0.0844(11) Uani 1 1 d . . . . .
F22A F 0.7906(2) 0.66291(12) 0.74663(17) 0.0707(10) Uani 1 1 d . . . . .
N1A N 0.9833(2) 0.38541(13) 0.51542(15) 0.0227(8) Uani 1 1 d . . . . .
N2A N 0.9156(2) 0.44688(13) 0.60123(14) 0.0196(7) Uani 1 1 d . . . . .
N3A N 1.0697(2) 0.50190(14) 0.62712(15) 0.0239(8) Uani 1 1 d . . . . .
N4A N 1.0364(2) 0.53239(13) 0.67289(15) 0.0223(7) Uani 1 1 d . . . . .
C20A C 1.0129(3) 0.35253(18) 0.47146(19) 0.0291(10) Uani 1 1 d . . . . .
H20A H 0.971482 0.321947 0.451531 0.035 Uiso 1 1 calc R . . . .
C21A C 1.1022(3) 0.36228(19) 0.4546(2) 0.0340(11) Uani 1 1 d . . . . .
H21A H 1.120737 0.338694 0.423833 0.041 Uiso 1 1 calc R . . . .
C22A C 1.1639(3) 0.4076(2) 0.4841(2) 0.0357(11) Uani 1 1 d . . . . .
H22A H 1.223981 0.415409 0.472781 0.043 Uiso 1 1 calc R . . . .
C23A C 1.1357(3) 0.44105(18) 0.5303(2) 0.0301(10) Uani 1 1 d . . . . .
H23A H 1.176674 0.471432 0.551244 0.036 Uiso 1 1 calc R . . . .
C24A C 1.0446(3) 0.42853(16) 0.54517(18) 0.0213(9) Uani 1 1 d . . . . .
C25A C 1.0068(3) 0.46164(16) 0.59437(18) 0.0213(9) Uani 1 1 d . . . . .
C26A C 0.8747(3) 0.48559(17) 0.63734(18) 0.0214(9) Uani 1 1 d . . . . .
C27A C 0.7717(3) 0.48217(17) 0.63640(19) 0.0270(10) Uani 1 1 d . . . . .
H27A H 0.732139 0.451688 0.614449 0.032 Uiso 1 1 calc R . . . .
C28A C 0.7291(3) 0.52343(18) 0.6676(2) 0.0303(10) Uani 1 1 d . . . . .
H28A H 0.660926 0.520604 0.667231 0.036 Uiso 1 1 calc R . . . .
C29A C 0.7875(3) 0.56972(17) 0.69995(19) 0.0256(9) Uani 1 1 d . . . . .
C30A C 0.8891(3) 0.57363(17) 0.70253(19) 0.0253(9) Uani 1 1 d . . . . .
H30A H 0.927655 0.604521 0.724315 0.030 Uiso 1 1 calc R . . . .
C31A C 0.9339(3) 0.53110(16) 0.67235(18) 0.0211(9) Uani 1 1 d . . . . .
C32A C 0.7385(3) 0.61502(19) 0.7324(2) 0.0373(11) Uani 1 1 d . . . . .
C33A C 1.1126(3) 0.56700(16) 0.71667(19) 0.0232(9) Uani 1 1 d . . . . .
C34A C 1.1107(3) 0.57448(16) 0.78167(19) 0.0255(9) Uani 1 1 d . . . . .
H34A H 1.059022 0.557996 0.796916 0.031 Uiso 1 1 calc R . . . .
C35A C 1.1866(3) 0.60672(18) 0.8239(2) 0.0323(11) Uani 1 1 d . . . . .
H35A H 1.185058 0.612572 0.867441 0.039 Uiso 1 1 calc R . . . .
C36A C 1.2638(3) 0.62997(19) 0.8016(2) 0.0377(11) Uani 1 1 d . . . . .
H36A H 1.314806 0.651398 0.830031 0.045 Uiso 1 1 calc R . . . .
C37A C 1.2661(3) 0.6217(2) 0.7369(2) 0.0399(12) Uani 1 1 d . . . . .
H37A H 1.318982 0.637379 0.722246 0.048 Uiso 1 1 calc R . . . .
C38A C 1.1905(3) 0.59023(18) 0.6936(2) 0.0311(10) Uani 1 1 d . . . . .
H38A H 1.191957 0.584797 0.650040 0.037 Uiso 1 1 calc R . . . .
N1B N 0.4794(2) 0.61154(14) 0.00389(15) 0.0239(8) Uani 1 1 d . . . . .
N2B N 0.3119(2) 0.55522(14) 0.00760(16) 0.0275(8) Uani 1 1 d . . . . .
N3B N 0.3243(2) 0.49879(14) -0.08530(15) 0.0257(8) Uani 1 1 d . . . . .
N4B N 0.2371(2) 0.47046(14) -0.08410(16) 0.0260(8) Uani 1 1 d . . . . .
C20B C 0.5632(3) 0.64194(18) 0.0046(2) 0.0310(10) Uani 1 1 d . . . . .
H20B H 0.582830 0.671746 0.035162 0.037 Uiso 1 1 calc R . . . .
C21B C 0.6211(3) 0.63067(19) -0.0384(2) 0.0316(10) Uani 1 1 d . . . . .
H21B H 0.679265 0.652337 -0.036479 0.038 Uiso 1 1 calc R . . . .
C22B C 0.5922(3) 0.58702(18) -0.0842(2) 0.0316(10) Uani 1 1 d . . . . .
H22B H 0.630538 0.578769 -0.113642 0.038 Uiso 1 1 calc R . . . .
C23B C 0.5051(3) 0.55558(18) -0.08582(19) 0.0282(10) Uani 1 1 d . . . . .
H23B H 0.483791 0.525832 -0.116284 0.034 Uiso 1 1 calc R . . . .
C24B C 0.4508(3) 0.56934(17) -0.04137(18) 0.0230(9) Uani 1 1 d . . . . .
C25B C 0.3559(3) 0.53880(17) -0.03928(18) 0.0221(9) Uani 1 1 d . . . . .
C26B C 0.2379(3) 0.51802(18) 0.0171(2) 0.0269(10) Uani 1 1 d . . . . .
C27B C 0.2026(3) 0.52233(19) 0.0735(2) 0.0354(11) Uani 1 1 d . . . . .
H27B H 0.225226 0.552458 0.103248 0.043 Uiso 1 1 calc R . . . .
C28B C 0.1347(3) 0.48236(19) 0.0854(2) 0.0355(11) Uani 1 1 d . . . . .
H28B H 0.111906 0.485391 0.123241 0.043 Uiso 1 1 calc R . . . .
C29B C 0.1001(3) 0.43725(18) 0.0408(2) 0.0304(10) Uani 1 1 d . U . . .
C30B C 0.1321(3) 0.43229(18) -0.0160(2) 0.0302(10) Uani 1 1 d . . . . .
H30B H 0.108784 0.402018 -0.045423 0.036 Uiso 1 1 calc R . . . .
C31B C 0.1996(3) 0.47320(18) -0.0287(2) 0.0271(10) Uani 1 1 d . . . . .
C32B C 0.0306(4) 0.3924(2) 0.0564(3) 0.0407(12) Uani 1 1 d . U . . .
C33B C 0.1936(3) 0.43731(17) -0.14249(19) 0.0279(10) Uani 1 1 d . . . . .
C34B C 0.0887(3) 0.43342(19) -0.1677(2) 0.0374(11) Uani 1 1 d . . . . .
H34B H 0.045547 0.449946 -0.145109 0.045 Uiso 1 1 calc R . . . .
C35B C 0.0494(4) 0.4044(2) -0.2272(2) 0.0432(13) Uani 1 1 d . . . . .
H35B H -0.020619 0.400995 -0.244206 0.052 Uiso 1 1 calc R . . . .
C36B C 0.1133(4) 0.3809(2) -0.2605(2) 0.0460(13) Uani 1 1 d . . . . .
H36B H 0.086419 0.362308 -0.300657 0.055 Uiso 1 1 calc R . . . .
C37B C 0.2166(4) 0.3845(2) -0.2353(2) 0.0433(12) Uani 1 1 d . . . . .
H37B H 0.259346 0.367839 -0.258152 0.052 Uiso 1 1 calc R . . . .
C38B C 0.2579(3) 0.41291(18) -0.17598(19) 0.0340(11) Uani 1 1 d . . . . .
H38B H 0.327995 0.415475 -0.158973 0.041 Uiso 1 1 calc R . . . .
F20B F 0.0575(10) 0.3762(6) 0.1216(5) 0.088(4) Uani 0.5 1 d . U P D 1
F21B F -0.0609(9) 0.4088(6) 0.0505(10) 0.129(7) Uani 0.5 1 d . U P D 1
F22B F 0.0261(12) 0.3435(5) 0.0249(8) 0.116(5) Uani 0.5 1 d . U P D 1
F1 F 0.0785(8) 0.3521(5) 0.0913(7) 0.082(4) Uani 0.5 1 d . U P D 2
F2 F -0.0335(9) 0.4176(6) 0.0839(6) 0.081(5) Uani 0.5 1 d . U P D 2
F3 F -0.0275(7) 0.3694(5) 0.0030(5) 0.064(3) Uani 0.5 1 d . U P D 2
F5B' F 0.5525(12) 0.7955(5) 0.1611(7) 0.085(4) Uani 0.5 1 d . . P B 2
F6B' F 0.6361(6) 0.7485(5) 0.2450(5) 0.084(3) Uani 0.5 1 d . . P B 2
F4B' F 0.4899(9) 0.7777(4) 0.2392(6) 0.098(3) Uani 0.5 1 d . . P B 2
C5B' C 0.5329(16) 0.7518(10) 0.2011(12) 0.030(4) Uani 0.5 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A O1A 2.041(3) . y
Ni1A O2A 2.059(3) . y
Ni1A O3A 2.037(3) . y
Ni1A O4A 2.038(3) . y
Ni1A N1A 2.048(3) . y
Ni1A N2A 2.092(3) . y
Ni1B O1B 2.035(3) . y
Ni1B O2B 2.057(3) . y
Ni1B O3B 2.037(3) . y
Ni1B O4B 2.025(3) . y
Ni1B N1B 2.048(3) . y
Ni1B N2B 2.085(3) . y
F4A C5A 1.327(5) . ?
F5A C5A 1.315(5) . ?
F6A C5A 1.307(5) . ?
O1A C1A 1.251(4) . ?
O2A C3A 1.254(4) . ?
C1A C2A 1.395(6) . ?
C1A C4A 1.410(15) . ?
C1A C02I 1.642(16) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.390(5) . ?
C3A C5A 1.516(6) . ?
F1A C4A 1.37(2) . ?
F2A C4A 1.38(2) . ?
F3A C4A 1.29(3) . ?
F1A' C02I 1.24(2) . ?
F2A' C02I 1.38(3) . ?
F3A' C02I 1.268(18) . ?
F4B C5B 1.45(4) . ?
F5B C5B 1.15(3) . ?
F6B C5B 1.25(4) . ?
O1B C1B 1.248(5) . ?
O2B C3B 1.253(4) . ?
C1B C2B 1.387(6) . ?
C1B C4B 1.49(2) . ?
C1B C02S 1.565(19) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.393(6) . ?
C3B C5B 1.63(3) . ?
C3B C5B' 1.45(2) . ?
F1B C4B 1.29(2) . ?
F2B C4B 1.38(2) . ?
F3B C4B 1.247(19) . ?
F1B' C02S 1.322(17) . ?
F2B' C02S 1.27(2) . ?
F3B' C02S 1.352(16) . ?
F7A C6A 1.287(5) . ?
F8A C6A 1.317(6) . ?
F9A C6A 1.316(5) . ?
F10A C10A 1.295(5) . ?
F11A C10A 1.317(6) . ?
F12A C10A 1.333(6) . ?
O3A C7A 1.254(5) . ?
O4A C9A 1.255(5) . ?
C6A C7A 1.523(6) . ?
C7A C8A 1.379(6) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.386(6) . ?
C9A C10A 1.535(6) . ?
F7B C6B 1.351(5) . ?
F8B C6B 1.305(6) . ?
F9B C6B 1.330(5) . ?
F10B C10B 1.323(6) . ?
F11B C10B 1.304(6) . ?
F12B C10B 1.312(6) . ?
O3B C7B 1.251(5) . ?
O4B C9B 1.252(5) . ?
C6B C7B 1.520(6) . ?
C7B C8B 1.391(6) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.379(6) . ?
C9B C10B 1.537(6) . ?
F20A C32A 1.311(5) . ?
F21A C32A 1.342(5) . ?
F22A C32A 1.303(5) . ?
N1A C20A 1.337(5) . ?
N1A C24A 1.342(5) . ?
N2A C25A 1.335(5) . ?
N2A C26A 1.381(5) . ?
N3A N4A 1.362(4) . ?
N3A C25A 1.325(5) . ?
N4A C31A 1.396(5) . ?
N4A C33A 1.433(5) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.375(5) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.381(6) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.371(6) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.390(5) . ?
C24A C25A 1.483(5) . ?
C26A C27A 1.402(5) . ?
C26A C31A 1.407(5) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.369(5) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.395(5) . ?
C29A C30A 1.376(5) . ?
C29A C32A 1.497(5) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.393(5) . ?
C33A C34A 1.383(5) . ?
C33A C38A 1.387(5) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.387(5) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.372(6) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.380(6) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.385(6) . ?
C38A H38A 0.9300 . ?
N1B C20B 1.337(5) . ?
N1B C24B 1.343(5) . ?
N2B C25B 1.337(5) . ?
N2B C26B 1.379(5) . ?
N3B N4B 1.364(4) . ?
N3B C25B 1.322(5) . ?
N4B C31B 1.392(5) . ?
N4B C33B 1.433(5) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.372(5) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.375(6) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.384(5) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.374(5) . ?
C24B C25B 1.485(5) . ?
C26B C27B 1.396(5) . ?
C26B C31B 1.413(5) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.375(6) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.395(6) . ?
C29B C30B 1.380(6) . ?
C29B C32B 1.496(6) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.392(5) . ?
C32B F20B 1.373(11) . ?
C32B F21B 1.280(12) . ?
C32B F22B 1.299(11) . ?
C32B F1 1.253(10) . ?
C32B F2 1.305(11) . ?
C32B F3 1.302(10) . ?
C33B C34B 1.391(5) . ?
C33B C38B 1.381(6) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.394(6) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.368(7) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.371(6) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.389(5) . ?
C38B H38B 0.9300 . ?
F5B' C5B' 1.38(2) . ?
F6B' C5B' 1.47(3) . ?
F4B' C5B' 1.26(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Ni1A O2A 88.44(10) . . y
O1A Ni1A N1A 98.87(11) . . y
O1A Ni1A N2A 88.68(11) . . y
O2A Ni1A N2A 171.46(11) . . y
O3A Ni1A O1A 172.20(11) . . y
O3A Ni1A O2A 89.06(10) . . y
O3A Ni1A O4A 87.37(11) . . y
O3A Ni1A N1A 88.63(11) . . y
O3A Ni1A N2A 94.80(11) . . y
O4A Ni1A O1A 85.10(11) . . y
O4A Ni1A O2A 86.38(10) . . y
O4A Ni1A N1A 175.98(12) . . y
O4A Ni1A N2A 101.39(11) . . y
N1A Ni1A O2A 93.12(11) . . y
N1A Ni1A N2A 79.38(12) . . y
O1B Ni1B O2B 88.62(11) . . y
O1B Ni1B O3B 175.64(11) . . y
O1B Ni1B N1B 97.16(12) . . y
O1B Ni1B N2B 88.06(12) . . y
O2B Ni1B N2B 172.34(11) . . y
O3B Ni1B O2B 90.28(11) . . y
O3B Ni1B N1B 87.12(12) . . y
O3B Ni1B N2B 93.53(12) . . y
O4B Ni1B O1B 87.21(12) . . y
O4B Ni1B O2B 86.90(11) . . y
O4B Ni1B O3B 88.52(12) . . y
O4B Ni1B N1B 175.56(12) . . y
O4B Ni1B N2B 99.82(12) . . y
N1B Ni1B O2B 93.92(11) . . y
N1B Ni1B N2B 79.66(12) . . y
C1A O1A Ni1A 121.9(3) . . ?
C3A O2A Ni1A 122.6(2) . . ?
O1A C1A C2A 128.6(4) . . ?
O1A C1A C4A 113.1(10) . . ?
O1A C1A C02I 115.2(10) . . ?
C2A C1A C4A 118.1(10) . . ?
C2A C1A C02I 116.0(10) . . ?
C1A C2A H2A 118.9 . . ?
C3A C2A C1A 122.1(4) . . ?
C3A C2A H2A 118.9 . . ?
O2A C3A C2A 128.6(4) . . ?
O2A C3A C5A 113.8(3) . . ?
C2A C3A C5A 117.7(3) . . ?
F4A C5A C3A 110.0(4) . . ?
F5A C5A F4A 104.7(4) . . ?
F5A C5A C3A 111.9(4) . . ?
F6A C5A F4A 107.0(4) . . ?
F6A C5A F5A 107.6(4) . . ?
F6A C5A C3A 115.1(4) . . ?
F1A C4A C1A 112.2(16) . . ?
F1A C4A F2A 99.7(14) . . ?
F2A C4A C1A 114.6(11) . . ?
F3A C4A C1A 126.0(19) . . ?
F3A C4A F1A 99.7(11) . . ?
F3A C4A F2A 100.8(18) . . ?
F1A' C02I C1A 109.7(13) . . ?
F1A' C02I F2A' 114.4(18) . . ?
F1A' C02I F3A' 113(2) . . ?
F2A' C02I C1A 101.8(15) . . ?
F3A' C02I C1A 108.7(14) . . ?
F3A' C02I F2A' 108(2) . . ?
C1B O1B Ni1B 123.0(3) . . ?
C3B O2B Ni1B 122.7(3) . . ?
O1B C1B C2B 128.4(4) . . ?
O1B C1B C4B 120.2(7) . . ?
O1B C1B C02S 109.0(6) . . ?
C2B C1B C4B 111.3(7) . . ?
C2B C1B C02S 122.4(6) . . ?
C1B C2B H2B 118.8 . . ?
C1B C2B C3B 122.3(4) . . ?
C3B C2B H2B 118.8 . . ?
O2B C3B C2B 128.5(4) . . ?
O2B C3B C5B 111.6(13) . . ?
O2B C3B C5B' 116.4(10) . . ?
C2B C3B C5B 119.7(13) . . ?
C2B C3B C5B' 114.9(10) . . ?
F4B C5B C3B 97.2(18) . . ?
F5B C5B F4B 112(3) . . ?
F5B C5B F6B 126(3) . . ?
F5B C5B C3B 109(2) . . ?
F6B C5B F4B 102(2) . . ?
F6B C5B C3B 107(2) . . ?
F1B C4B C1B 107.7(17) . . ?
F1B C4B F2B 97.8(13) . . ?
F2B C4B C1B 110.2(15) . . ?
F3B C4B C1B 122.1(12) . . ?
F3B C4B F1B 109.3(18) . . ?
F3B C4B F2B 107(2) . . ?
F1B' C02S C1B 113.6(12) . . ?
F1B' C02S F3B' 102.1(13) . . ?
F2B' C02S C1B 109.8(14) . . ?
F2B' C02S F1B' 111.6(13) . . ?
F2B' C02S F3B' 110.4(14) . . ?
F3B' C02S C1B 109.1(10) . . ?
C7A O3A Ni1A 124.2(3) . . ?
C9A O4A Ni1A 124.2(3) . . ?
F7A C6A F8A 107.3(5) . . ?
F7A C6A F9A 108.0(5) . . ?
F7A C6A C7A 111.0(4) . . ?
F8A C6A C7A 110.7(4) . . ?
F9A C6A F8A 105.1(4) . . ?
F9A C6A C7A 114.3(4) . . ?
O3A C7A C6A 113.1(4) . . ?
O3A C7A C8A 128.5(4) . . ?
C8A C7A C6A 118.3(4) . . ?
C7A C8A H8A 119.2 . . ?
C7A C8A C9A 121.6(4) . . ?
C9A C8A H8A 119.2 . . ?
O4A C9A C8A 128.1(4) . . ?
O4A C9A C10A 112.1(4) . . ?
C8A C9A C10A 119.7(4) . . ?
F10A C10A F11A 108.0(5) . . ?
F10A C10A F12A 107.3(4) . . ?
F10A C10A C9A 112.0(4) . . ?
F11A C10A F12A 106.5(4) . . ?
F11A C10A C9A 110.2(4) . . ?
F12A C10A C9A 112.5(5) . . ?
C7B O3B Ni1B 124.5(3) . . ?
C9B O4B Ni1B 124.6(3) . . ?
F7B C6B C7B 108.3(4) . . ?
F8B C6B F7B 109.0(5) . . ?
F8B C6B F9B 106.8(5) . . ?
F8B C6B C7B 112.6(4) . . ?
F9B C6B F7B 105.1(4) . . ?
F9B C6B C7B 114.6(4) . . ?
O3B C7B C6B 113.9(4) . . ?
O3B C7B C8B 128.3(4) . . ?
C8B C7B C6B 117.8(4) . . ?
C7B C8B H8B 119.1 . . ?
C9B C8B C7B 121.8(4) . . ?
C9B C8B H8B 119.1 . . ?
O4B C9B C8B 128.7(4) . . ?
O4B C9B C10B 112.8(5) . . ?
C8B C9B C10B 118.5(4) . . ?
F10B C10B C9B 109.3(4) . . ?
F11B C10B F10B 108.4(5) . . ?
F11B C10B F12B 107.2(5) . . ?
F11B C10B C9B 110.9(4) . . ?
F12B C10B F10B 106.9(5) . . ?
F12B C10B C9B 113.8(5) . . ?
C20A N1A Ni1A 125.8(3) . . ?
C20A N1A C24A 118.4(3) . . ?
C24A N1A Ni1A 115.7(2) . . ?
C25A N2A Ni1A 113.1(2) . . ?
C25A N2A C26A 114.8(3) . . ?
C26A N2A Ni1A 131.8(2) . . ?
C25A N3A N4A 115.9(3) . . ?
N3A N4A C31A 120.3(3) . . ?
N3A N4A C33A 114.8(3) . . ?
C31A N4A C33A 124.8(3) . . ?
N1A C20A H20A 118.8 . . ?
N1A C20A C21A 122.4(4) . . ?
C21A C20A H20A 118.8 . . ?
C20A C21A H21A 120.5 . . ?
C20A C21A C22A 119.0(4) . . ?
C22A C21A H21A 120.5 . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A C21A 119.3(4) . . ?
C23A C22A H22A 120.3 . . ?
C22A C23A H23A 120.7 . . ?
C22A C23A C24A 118.6(4) . . ?
C24A C23A H23A 120.7 . . ?
N1A C24A C23A 122.2(4) . . ?
N1A C24A C25A 114.6(3) . . ?
C23A C24A C25A 123.2(4) . . ?
N2A C25A C24A 116.8(3) . . ?
N3A C25A N2A 128.0(4) . . ?
N3A C25A C24A 115.2(3) . . ?
N2A C26A C27A 120.4(3) . . ?
N2A C26A C31A 120.5(3) . . ?
C27A C26A C31A 119.0(4) . . ?
C26A C27A H27A 119.8 . . ?
C28A C27A C26A 120.4(4) . . ?
C28A C27A H27A 119.8 . . ?
C27A C28A H28A 119.9 . . ?
C27A C28A C29A 120.2(4) . . ?
C29A C28A H28A 119.9 . . ?
C28A C29A C32A 119.2(4) . . ?
C30A C29A C28A 120.6(4) . . ?
C30A C29A C32A 120.2(4) . . ?
C29A C30A H30A 120.1 . . ?
C29A C30A C31A 119.7(4) . . ?
C31A C30A H30A 120.1 . . ?
N4A C31A C26A 117.1(3) . . ?
C30A C31A N4A 122.8(3) . . ?
C30A C31A C26A 120.0(3) . . ?
F20A C32A F21A 105.0(4) . . ?
F20A C32A C29A 112.8(4) . . ?
F21A C32A C29A 111.3(4) . . ?
F22A C32A F20A 107.6(4) . . ?
F22A C32A F21A 105.1(4) . . ?
F22A C32A C29A 114.3(4) . . ?
C34A C33A N4A 120.2(3) . . ?
C34A C33A C38A 120.8(4) . . ?
C38A C33A N4A 118.9(4) . . ?
C33A C34A H34A 120.2 . . ?
C33A C34A C35A 119.5(4) . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0(4) . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 119.9 . . ?
C35A C36A C37A 120.2(4) . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A H37A 119.6 . . ?
C36A C37A C38A 120.8(4) . . ?
C38A C37A H37A 119.6 . . ?
C33A C38A H38A 120.7 . . ?
C37A C38A C33A 118.6(4) . . ?
C37A C38A H38A 120.7 . . ?
C20B N1B Ni1B 126.1(3) . . ?
C20B N1B C24B 118.3(3) . . ?
C24B N1B Ni1B 115.3(2) . . ?
C25B N2B Ni1B 112.8(3) . . ?
C25B N2B C26B 114.8(3) . . ?
C26B N2B Ni1B 132.0(3) . . ?
C25B N3B N4B 115.9(3) . . ?
N3B N4B C31B 120.7(3) . . ?
N3B N4B C33B 113.8(3) . . ?
C31B N4B C33B 125.5(3) . . ?
N1B C20B H20B 118.9 . . ?
N1B C20B C21B 122.2(4) . . ?
C21B C20B H20B 118.9 . . ?
C20B C21B H21B 120.3 . . ?
C20B C21B C22B 119.4(4) . . ?
C22B C21B H21B 120.3 . . ?
C21B C22B H22B 120.5 . . ?
C21B C22B C23B 119.0(4) . . ?
C23B C22B H22B 120.5 . . ?
C22B C23B H23B 120.8 . . ?
C24B C23B C22B 118.5(4) . . ?
C24B C23B H23B 120.8 . . ?
N1B C24B C23B 122.7(4) . . ?
N1B C24B C25B 114.4(3) . . ?
C23B C24B C25B 122.9(4) . . ?
N2B C25B C24B 117.0(3) . . ?
N3B C25B N2B 127.8(4) . . ?
N3B C25B C24B 115.2(3) . . ?
N2B C26B C27B 120.6(4) . . ?
N2B C26B C31B 120.5(4) . . ?
C27B C26B C31B 118.8(4) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B C26B 120.5(4) . . ?
C28B C27B H27B 119.8 . . ?
C27B C28B H28B 120.0 . . ?
C27B C28B C29B 120.0(4) . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B C32B 119.2(4) . . ?
C30B C29B C28B 121.0(4) . . ?
C30B C29B C32B 119.7(4) . . ?
C29B C30B H30B 120.4 . . ?
C29B C30B C31B 119.1(4) . . ?
C31B C30B H30B 120.4 . . ?
N4B C31B C26B 116.8(3) . . ?
C30B C31B N4B 122.6(4) . . ?
C30B C31B C26B 120.5(4) . . ?
F20B C32B C29B 112.9(6) . . ?
F21B C32B C29B 115.7(7) . . ?
F21B C32B F20B 99.9(9) . . ?
F21B C32B F22B 107.1(10) . . ?
F22B C32B C29B 115.7(6) . . ?
F22B C32B F20B 103.8(9) . . ?
F1 C32B C29B 112.2(6) . . ?
F1 C32B F2 112.1(10) . . ?
F1 C32B F3 107.8(8) . . ?
F2 C32B C29B 109.1(7) . . ?
F3 C32B C29B 111.7(6) . . ?
F3 C32B F2 103.6(7) . . ?
C34B C33B N4B 120.7(4) . . ?
C38B C33B N4B 118.6(3) . . ?
C38B C33B C34B 120.6(4) . . ?
C33B C34B H34B 120.5 . . ?
C33B C34B C35B 119.0(4) . . ?
C35B C34B H34B 120.5 . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B C34B 120.2(4) . . ?
C36B C35B H35B 119.9 . . ?
C35B C36B H36B 119.7 . . ?
C35B C36B C37B 120.6(4) . . ?
C37B C36B H36B 119.7 . . ?
C36B C37B H37B 119.8 . . ?
C36B C37B C38B 120.4(5) . . ?
C38B C37B H37B 119.8 . . ?
C33B C38B C37B 119.2(4) . . ?
C33B C38B H38B 120.4 . . ?
C37B C38B H38B 120.4 . . ?
C3B C5B' F6B' 111.8(18) . . ?
F5B' C5B' C3B 117.8(17) . . ?
F5B' C5B' F6B' 96.4(11) . . ?
F4B' C5B' C3B 123.3(11) . . ?
F4B' C5B' F5B' 103.8(17) . . ?
F4B' C5B' F6B' 99.0(17) . . ?

_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_Zinc_complex
_database_code_depnum_ccdc_archive 'CCDC 1882620'
loop_
_audit_author_name
_audit_author_address
'Dr. Sanjit Konar'
;IISER Bhopal
India
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-01-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.01.22 svn.r3481 for OlexSys, GUI svn.r5457)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H14 F15 N4 O4 Zn'
_chemical_formula_sum            'C29 H14 F15 N4 O4 Zn'
_chemical_formula_weight         832.81
_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'
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'
O O 0.0106 0.0060 '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      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                   13.7227(8)
_cell_length_b                   23.2862(14)
_cell_length_c                   20.7274(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.370(3)
_cell_angle_gamma                90
_cell_volume                     6386.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      21.979
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0629 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.9078. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      140.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7168
_reflns_number_total             11233
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.067
_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)+(0.0870P)²+15.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.880(3)
 0.120(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C1B-C9 \\sim C1B-C1AA
 with sigma of 0.02
 F1B-C9 \\sim F1C-C1AA
 with sigma of 0.02
 F3B-C9 \\sim F3C-C1AA
 with sigma of 0.02
 F2B-C9 \\sim F2C-C1AA
 with sigma of 0.02
 C1B-F1B \\sim C1B-F1C
 with sigma of 0.04
 C1B-F3B \\sim C1B-F3C
 with sigma of 0.04
 C1B-F2B \\sim C1B-F2C
 with sigma of 0.04
 F1B-F3B \\sim F1C-F3C
 with sigma of 0.04
 F1B-F2B \\sim F1C-F2C
 with sigma of 0.04
 F3B-F2B \\sim F3C-F2C
 with sigma of 0.04
 F4B-C5B \\sim F6B'-C5B'
 with sigma of 0.02
 F5B-C5B \\sim F4B'-C5B'
 with sigma of 0.02
 F6B-C5B \\sim F5B'-C5B'
 with sigma of 0.02
 C3B-C5B \\sim C3B-C5B'
 with sigma of 0.02
 F4B-F5B \\sim F6B'-F4B'
 with sigma of 0.04
 F4B-F6B \\sim F6B'-F5B'
 with sigma of 0.04
 F4B-C3B \\sim F6B'-C3B
 with sigma of 0.04
 F5B-F6B \\sim F4B'-F5B'
 with sigma of 0.04
 F5B-C3B \\sim F4B'-C3B
 with sigma of 0.04
 F6B-C3B \\sim F5B'-C3B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(F1C) \\sim Ueq, Uanis(F3C) \\sim Ueq, Uanis(F2C) \\sim Ueq, Uanis(C1AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1B) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(C9)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 F1, F2, F3, C32B, C29B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1B, F3B, F2B, C9, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1B, F1C, F2C, F3C, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F6B', F4B', F5B', C5B', C3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32B, F20B, F21B, F22B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4B, F5B, F6B, C5B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1C, F3C, F2C, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1B, F3B, F2B, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: F4B(0.5) F5B(0.5) F6B(0.5) C5B(0.5) F20B(0.5) F21B(0.5) F22B(0.5)
 F1(0.5) F2(0.5) F3(0.5) F1B(0.5) F3B(0.5) F2B(0.5) C9(0.5) F1C(0.5) F3C(0.5)
 F2C(0.5) C1AA(0.5) F6B'(0.5) F4B'(0.5) F5B'(0.5) C5B'(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C8A(H8A), C8B(H8B), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C27A(H27A), C28A(H28A), C30A(H30A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C20B(H20B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C30B(H30B), C34B(H34B), C35B(H35B),
 C36B(H36B), C37B(H37B), C38B(H38B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.13767(5) 0.62555(3) 0.45419(3) 0.03118(19) Uani 1 1 d . . . . .
Zn1B Zn 0.37926(5) 0.62786(3) 0.05772(3) 0.0390(2) Uani 1 1 d . . . . .
F4A F 0.3046(5) 0.7916(2) 0.5418(3) 0.1060(19) Uani 1 1 d . . . . .
F5A F 0.2292(4) 0.7783(3) 0.6131(3) 0.114(2) Uani 1 1 d . . . . .
F6A F 0.3859(4) 0.7601(2) 0.6341(3) 0.1013(19) Uani 1 1 d . . . . .
O1A O 0.2435(3) 0.57578(18) 0.52287(19) 0.0414(10) Uani 1 1 d . . . . .
O2A O 0.1842(3) 0.69251(18) 0.52438(18) 0.0374(10) Uani 1 1 d . . . . .
C1A C 0.3243(4) 0.5961(3) 0.5579(3) 0.0407(14) Uani 1 1 d . . . . .
C2A C 0.3445(4) 0.6526(3) 0.5796(3) 0.0407(15) Uani 1 1 d . . . . .
H2A H 0.4083 0.6618 0.6065 0.049 Uiso 1 1 calc R . . . .
C3A C 0.2718(4) 0.6960(3) 0.5620(3) 0.0341(13) Uani 1 1 d . . . . .
C5A C 0.3010(5) 0.7559(3) 0.5893(3) 0.0463(16) Uani 1 1 d . . . . .
F4B F 0.4970(7) 0.7751(3) 0.2489(4) 0.0562(17) Uani 0.5 1 d D U P A 1
F5B F 0.5320(8) 0.7985(4) 0.1591(4) 0.064(2) Uani 0.5 1 d D U P A 1
F6B F 0.6386(7) 0.7526(4) 0.2389(4) 0.0671(19) Uani 0.5 1 d D U P A 1
O1B O 0.4465(3) 0.57812(19) 0.1413(2) 0.0505(11) Uani 1 1 d . . . . .
O2B O 0.4690(3) 0.69551(18) 0.10986(18) 0.0401(10) Uani 1 1 d . . . . .
C1B C 0.4780(6) 0.5978(3) 0.1992(3) 0.0623(15) Uani 1 1 d D U . . .
C2B C 0.5017(5) 0.6542(3) 0.2183(3) 0.0469(16) Uani 1 1 d . . . . .
H2B H 0.5213 0.6632 0.2636 0.056 Uiso 1 1 calc R U . . .
C3B C 0.4971(5) 0.6976(3) 0.1722(3) 0.0475(14) Uani 1 1 d D U . . .
C5B C 0.5385(11) 0.7553(5) 0.2019(7) 0.0542(18) Uani 0.5 1 d D U P A 1
F7A F -0.0254(6) 0.7460(2) 0.2628(3) 0.160(4) Uani 1 1 d . . . . .
F8A F -0.0341(3) 0.7848(2) 0.3529(3) 0.1005(19) Uani 1 1 d . . . . .
F9A F 0.0703(4) 0.81564(18) 0.3030(2) 0.0758(13) Uani 1 1 d . . . . .
F10A F 0.4268(4) 0.6539(2) 0.3723(4) 0.124(2) Uani 1 1 d . . . . .
F11A F 0.4405(3) 0.7145(3) 0.4505(2) 0.0935(17) Uani 1 1 d . . . . .
F12A F 0.3988(4) 0.7412(2) 0.3489(3) 0.0976(17) Uani 1 1 d . . . . .
O3A O 0.0636(3) 0.68441(18) 0.38219(18) 0.0419(10) Uani 1 1 d . . . . .
O4A O 0.2618(3) 0.64399(18) 0.41683(19) 0.0402(10) Uani 1 1 d . . . . .
C6A C 0.0291(7) 0.7679(3) 0.3192(4) 0.062(2) Uani 1 1 d . . . . .
C7A C 0.1041(5) 0.7251(3) 0.3578(3) 0.0409(15) Uani 1 1 d . . . . .
C8A C 0.2051(5) 0.7312(3) 0.3610(3) 0.0453(16) Uani 1 1 d . . . . .
H8A H 0.2262 0.7643 0.3435 0.054 Uiso 1 1 calc R . . . .
C9A C 0.2764(5) 0.6903(3) 0.3891(3) 0.0422(15) Uani 1 1 d . . . . .
C10A C 0.3865(6) 0.6997(3) 0.3895(4) 0.062(2) Uani 1 1 d . . . . .
F7B F 0.1312(5) 0.7352(3) -0.1152(3) 0.125(2) Uani 1 1 d . . . . .
F8B F 0.2801(5) 0.7759(3) -0.0963(3) 0.111(2) Uani 1 1 d . . . . .
F9B F 0.1653(3) 0.8109(2) -0.0570(2) 0.0846(14) Uani 1 1 d . . . . .
F10B F 0.0923(5) 0.6561(3) 0.1454(3) 0.127(2) Uani 1 1 d . . . . .
F11B F 0.2154(6) 0.7019(4) 0.2076(3) 0.173(4) Uani 1 1 d . . . . .
F12B F 0.0977(5) 0.7464(3) 0.1392(4) 0.142(3) Uani 1 1 d . . . . .
O3B O 0.3023(3) 0.6849(2) -0.0169(2) 0.0508(11) Uani 1 1 d . . . . .
O4B O 0.2698(3) 0.6481(2) 0.1059(2) 0.0550(12) Uani 1 1 d . . . . .
C6B C 0.2071(7) 0.7625(4) -0.0690(4) 0.078(3) Uani 1 1 d . . . . .
C7B C 0.2404(5) 0.7230(3) -0.0097(3) 0.0489(17) Uani 1 1 d . . . . .
C8B C 0.1977(5) 0.7303(4) 0.0436(4) 0.060(2) Uani 1 1 d . . . . .
H8B H 0.1575 0.7623 0.0442 0.072 Uiso 1 1 calc R . . . .
C9B C 0.2135(5) 0.6912(4) 0.0960(4) 0.061(2) Uani 1 1 d . . . . .
C10B C 0.1562(7) 0.6989(5) 0.1485(5) 0.089(3) Uani 1 1 d . . . . .
F20A F 0.3438(4) 0.3663(2) 0.3092(3) 0.110(2) Uani 1 1 d . . . . .
F21A F 0.2815(5) 0.4028(3) 0.2164(3) 0.124(2) Uani 1 1 d . . . . .
F22A F 0.2048(3) 0.3385(2) 0.2499(3) 0.0960(18) Uani 1 1 d . . . . .
N1A N 0.0032(3) 0.6131(2) 0.4827(2) 0.0336(11) Uani 1 1 d . . . . .
N2A N 0.0776(3) 0.5497(2) 0.3998(2) 0.0316(11) Uani 1 1 d . . . . .
N3A N -0.0767(3) 0.4966(2) 0.3707(2) 0.0333(11) Uani 1 1 d . . . . .
N4A N -0.0411(3) 0.4653(2) 0.3262(2) 0.0327(11) Uani 1 1 d . . . . .
C20A C -0.0292(4) 0.6467(3) 0.5258(3) 0.0407(14) Uani 1 1 d . . . . .
H20A H 0.0103 0.6775 0.5460 0.049 Uiso 1 1 calc R . . . .
C21A C -0.1220(4) 0.6360(3) 0.5405(3) 0.0389(15) Uani 1 1 d . . . . .
H21A H -0.1435 0.6592 0.5706 0.047 Uiso 1 1 calc R . . . .
C22A C -0.1794(5) 0.5912(3) 0.5101(3) 0.0470(16) Uani 1 1 d . . . . .
H22A H -0.2406 0.5835 0.5197 0.056 Uiso 1 1 calc R . . . .
C23A C -0.1477(4) 0.5570(3) 0.4650(3) 0.0420(15) Uani 1 1 d . . . . .
H23A H -0.1867 0.5263 0.4438 0.050 Uiso 1 1 calc R . . . .
C24A C -0.0564(4) 0.5698(2) 0.4524(3) 0.0331(13) Uani 1 1 d . . . . .
C25A C -0.0154(4) 0.5362(2) 0.4045(3) 0.0318(13) Uani 1 1 d . . . . .
C26A C 0.1201(4) 0.5112(2) 0.3645(3) 0.0314(12) Uani 1 1 d . . . . .
C27A C 0.2226(4) 0.5148(3) 0.3667(3) 0.0365(14) Uani 1 1 d . . . . .
H27A H 0.2611 0.5451 0.3893 0.044 Uiso 1 1 calc R . . . .
C28A C 0.2673(4) 0.4740(3) 0.3357(3) 0.0391(14) Uani 1 1 d . . . . .
H28A H 0.3355 0.4766 0.3371 0.047 Uiso 1 1 calc R . . . .
C29A C 0.2081(4) 0.4285(3) 0.3020(3) 0.0386(14) Uani 1 1 d . . . . .
C30A C 0.1067(4) 0.4241(3) 0.2980(3) 0.0358(13) Uani 1 1 d . . . . .
H30A H 0.0688 0.3934 0.2758 0.043 Uiso 1 1 calc R . . . .
C31A C 0.0616(4) 0.4665(2) 0.3279(3) 0.0296(12) Uani 1 1 d . . . . .
C32A C 0.2587(5) 0.3838(3) 0.2700(4) 0.0491(17) Uani 1 1 d . . . . .
C33A C -0.1153(4) 0.4311(2) 0.2812(3) 0.0333(13) Uani 1 1 d . . . . .
C34A C -0.1127(4) 0.4244(3) 0.2153(3) 0.0380(14) Uani 1 1 d . . . . .
H34A H -0.0611 0.4414 0.2006 0.046 Uiso 1 1 calc R . . . .
C35A C -0.1864(4) 0.3927(3) 0.1712(3) 0.0426(15) Uani 1 1 d . . . . .
H35A H -0.1839 0.3879 0.1272 0.051 Uiso 1 1 calc R . . . .
C36A C -0.2641(5) 0.3681(3) 0.1930(3) 0.0486(17) Uani 1 1 d . . . . .
H36A H -0.3133 0.3462 0.1637 0.058 Uiso 1 1 calc R . . . .
C37A C -0.2680(5) 0.3761(3) 0.2584(3) 0.0497(17) Uani 1 1 d . . . . .
H37A H -0.3209 0.3602 0.2726 0.060 Uiso 1 1 calc R . . . .
C38A C -0.1943(4) 0.4075(3) 0.3028(3) 0.0425(15) Uani 1 1 d . . . . .
H38A H -0.1975 0.4128 0.3467 0.051 Uiso 1 1 calc R . . . .
N1B N 0.4786(3) 0.6105(2) -0.0018(2) 0.0346(11) Uani 1 1 d . . . . .
N2B N 0.3154(3) 0.5514(2) 0.0062(2) 0.0385(12) Uani 1 1 d . . . . .
N3B N 0.3268(3) 0.4963(2) -0.0888(2) 0.0365(11) Uani 1 1 d . . . . .
N4B N 0.2411(3) 0.4683(2) -0.0871(2) 0.0370(12) Uani 1 1 d . . . . .
C20B C 0.5604(4) 0.6412(3) -0.0025(3) 0.0426(15) Uani 1 1 d . . . . .
H20B H 0.5781 0.6720 0.0269 0.051 Uiso 1 1 calc R . . . .
C21B C 0.6199(4) 0.6289(3) -0.0454(3) 0.0390(14) Uani 1 1 d . . . . .
H21B H 0.6781 0.6499 -0.0438 0.047 Uiso 1 1 calc R . . . .
C22B C 0.5901(5) 0.5842(3) -0.0909(3) 0.0437(15) Uani 1 1 d . . . . .
H22B H 0.6275 0.5754 -0.1211 0.052 Uiso 1 1 calc R . . . .
C23B C 0.5048(4) 0.5533(3) -0.0909(3) 0.0413(15) Uani 1 1 d . . . . .
H23B H 0.4839 0.5232 -0.1209 0.050 Uiso 1 1 calc R . . . .
C24B C 0.4507(4) 0.5675(2) -0.0457(3) 0.0345(13) Uani 1 1 d . . . . .
C25B C 0.3582(4) 0.5360(2) -0.0420(3) 0.0323(13) Uani 1 1 d . . . . .
C26B C 0.2408(4) 0.5151(3) 0.0146(3) 0.0380(14) Uani 1 1 d . . . . .
C27B C 0.2052(5) 0.5199(3) 0.0725(3) 0.0474(16) Uani 1 1 d . . . . .
H27B H 0.2282 0.5494 0.1029 0.057 Uiso 1 1 calc R . . . .
C28B C 0.1361(5) 0.4806(3) 0.0833(3) 0.0528(17) Uani 1 1 d . . . . .
H28B H 0.1117 0.4841 0.1209 0.063 Uiso 1 1 calc R . . . .
C29B C 0.1024(5) 0.4357(3) 0.0382(3) 0.0506(14) Uani 1 1 d . U . . .
C30B C 0.1349(4) 0.4302(3) -0.0187(3) 0.0417(15) Uani 1 1 d . . . . .
H30B H 0.1115 0.4003 -0.0485 0.050 Uiso 1 1 calc R . . . .
C31B C 0.2039(4) 0.4706(3) -0.0316(3) 0.0369(14) Uani 1 1 d . . . . .
C32B C 0.0321(6) 0.3923(4) 0.0534(4) 0.0660(12) Uani 1 1 d . U . . .
C33B C 0.1984(4) 0.4350(3) -0.1464(3) 0.0389(14) Uani 1 1 d . . . . .
C34B C 0.0945(5) 0.4312(3) -0.1718(3) 0.0473(16) Uani 1 1 d . . . . .
H34B H 0.0509 0.4479 -0.1496 0.057 Uiso 1 1 calc R . . . .
C35B C 0.0571(6) 0.4012(3) -0.2326(3) 0.057(2) Uani 1 1 d . . . . .
H35B H -0.0123 0.3980 -0.2506 0.069 Uiso 1 1 calc R . . . .
C36B C 0.1213(6) 0.3768(3) -0.2657(3) 0.0555(19) Uani 1 1 d . . . . .
H36B H 0.0955 0.3576 -0.3059 0.067 Uiso 1 1 calc R . . . .
C37B C 0.2234(6) 0.3810(3) -0.2390(3) 0.0527(17) Uani 1 1 d . . . . .
H37B H 0.2669 0.3643 -0.2612 0.063 Uiso 1 1 calc R . . . .
C38B C 0.2628(5) 0.4097(3) -0.1793(3) 0.0429(15) Uani 1 1 d . . . . .
H38B H 0.3324 0.4119 -0.1614 0.051 Uiso 1 1 calc R . . . .
F20B F 0.0493(7) 0.3790(4) 0.1207(5) 0.071(2) Uani 0.5 1 d . U P B 1
F21B F -0.0650(7) 0.4048(5) 0.0340(6) 0.083(2) Uani 0.5 1 d . U P B 1
F22B F 0.0329(7) 0.3405(4) 0.0240(5) 0.0770(19) Uani 0.5 1 d . U P B 1
F1 F 0.0774(7) 0.3563(5) 0.0967(5) 0.0799(19) Uani 0.5 1 d . U P B 2
F2 F -0.0411(6) 0.4203(4) 0.0765(5) 0.0708(18) Uani 0.5 1 d . U P B 2
F3 F -0.0229(7) 0.3671(5) -0.0012(5) 0.0740(18) Uani 0.5 1 d . U P B 2
F1B F 0.5816(7) 0.5201(4) 0.2517(5) 0.072(2) Uani 0.5 1 d D U P C 1
F3B F 0.4843(9) 0.5647(4) 0.3098(4) 0.073(2) Uani 0.5 1 d D U P C 1
F2B F 0.4244(8) 0.5080(4) 0.2355(4) 0.0770(19) Uani 0.5 1 d D U P C 1
C9 C 0.4921(12) 0.5500(6) 0.2509(6) 0.0692(17) Uani 0.5 1 d D U P C 1
F3A F 0.4718(4) 0.5619(2) 0.6357(3) 0.110(2) Uani 1 1 d . . . . .
F2A F 0.3867(4) 0.5026(2) 0.5701(4) 0.164(4) Uani 1 1 d . . . . .
C0AA C 0.4113(6) 0.5533(4) 0.5764(5) 0.075(3) Uani 1 1 d . . . . .
F1A F 0.4731(6) 0.5614(4) 0.5381(5) 0.204(5) Uani 1 1 d . . . . .
F1C F 0.5352(10) 0.5042(4) 0.2416(5) 0.091(2) Uani 0.5 1 d D U P C 2
F3C F 0.5569(9) 0.5751(4) 0.3162(4) 0.077(2) Uani 0.5 1 d D U P C 2
F2C F 0.4132(9) 0.5402(5) 0.2650(5) 0.094(2) Uani 0.5 1 d D U P C 2
C1AA C 0.5034(13) 0.5568(6) 0.2589(7) 0.0797(19) Uani 0.5 1 d D U P C 2
F6B' F 0.5796(11) 0.7565(5) 0.2621(5) 0.094(2) Uani 0.5 1 d D U P A 2
F4B' F 0.4467(9) 0.7908(4) 0.1876(5) 0.096(2) Uani 0.5 1 d D U P A 2
F5B' F 0.5886(9) 0.7810(5) 0.1630(5) 0.081(2) Uani 0.5 1 d D U P A 2
C5B' C 0.5286(14) 0.7571(6) 0.1993(8) 0.0772(19) Uani 0.5 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A O1A 2.093(4) . y
Zn1A O2A 2.113(4) . y
Zn1A O3A 2.082(4) . y
Zn1A O4A 2.094(4) . y
Zn1A N1A 2.102(5) . y
Zn1A N2A 2.140(5) . y
Zn1B O1B 2.085(4) . y
Zn1B O2B 2.112(4) . y
Zn1B O3B 2.100(4) . y
Zn1B O4B 2.068(4) . y
Zn1B N1B 2.105(5) . y
Zn1B N2B 2.141(5) . y
F4A C5A 1.298(8) . ?
F5A C5A 1.320(8) . ?
F6A C5A 1.286(7) . ?
O1A C1A 1.247(7) . ?
O2A C3A 1.249(6) . ?
C1A C2A 1.395(9) . ?
C1A C0AA 1.524(10) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.399(8) . ?
C3A C5A 1.520(8) . ?
F4B C5B 1.335(14) . ?
F5B C5B 1.330(15) . ?
F6B C5B 1.386(15) . ?
O1B C1B 1.249(8) . ?
O2B C3B 1.248(6) . ?
C1B C2B 1.387(10) . ?
C1B C9 1.522(13) . ?
C1B C1AA 1.527(14) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.379(9) . ?
C3B C5B 1.523(12) . ?
C3B C5B' 1.516(14) . ?
F7A C6A 1.314(8) . ?
F8A C6A 1.309(10) . ?
F9A C6A 1.329(8) . ?
F10A C10A 1.294(8) . ?
F11A C10A 1.330(8) . ?
F12A C10A 1.324(9) . ?
O3A C7A 1.269(7) . ?
O4A C9A 1.262(7) . ?
C6A C7A 1.503(10) . ?
C7A C8A 1.378(9) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.380(9) . ?
C9A C10A 1.524(9) . ?
F7B C6B 1.370(9) . ?
F8B C6B 1.313(11) . ?
F9B C6B 1.318(9) . ?
F10B C10B 1.317(11) . ?
F11B C10B 1.279(11) . ?
F12B C10B 1.350(12) . ?
O3B C7B 1.264(7) . ?
O4B C9B 1.249(9) . ?
C6B C7B 1.506(11) . ?
C7B C8B 1.392(10) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.389(11) . ?
C9B C10B 1.513(10) . ?
F20A C32A 1.299(8) . ?
F21A C32A 1.309(8) . ?
F22A C32A 1.293(8) . ?
N1A C20A 1.348(7) . ?
N1A C24A 1.344(7) . ?
N2A C25A 1.343(7) . ?
N2A C26A 1.380(7) . ?
N3A N4A 1.364(6) . ?
N3A C25A 1.316(7) . ?
N4A C31A 1.400(7) . ?
N4A C33A 1.428(7) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.408(8) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.357(9) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.385(8) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.378(8) . ?
C24A C25A 1.488(8) . ?
C26A C27A 1.397(7) . ?
C26A C31A 1.409(8) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.379(8) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.405(8) . ?
C29A C30A 1.377(8) . ?
C29A C32A 1.499(9) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.393(8) . ?
C33A C34A 1.385(8) . ?
C33A C38A 1.390(8) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.383(8) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.387(9) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.383(9) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.384(8) . ?
C38A H38A 0.9300 . ?
N1B C20B 1.334(7) . ?
N1B C24B 1.339(7) . ?
N2B C25B 1.336(7) . ?
N2B C26B 1.374(7) . ?
N3B N4B 1.354(6) . ?
N3B C25B 1.325(7) . ?
N4B C31B 1.378(7) . ?
N4B C33B 1.440(7) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.389(8) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.390(8) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.375(8) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.382(8) . ?
C24B C25B 1.486(8) . ?
C26B C27B 1.414(8) . ?
C26B C31B 1.411(8) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.378(9) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.397(9) . ?
C29B C30B 1.374(9) . ?
C29B C32B 1.487(9) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.409(8) . ?
C32B F20B 1.386(12) . ?
C32B F21B 1.318(12) . ?
C32B F22B 1.354(12) . ?
C32B F1 1.265(12) . ?
C32B F2 1.385(12) . ?
C32B F3 1.319(12) . ?
C33B C34B 1.386(8) . ?
C33B C38B 1.382(8) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.413(9) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.374(10) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.366(10) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.384(8) . ?
C38B H38B 0.9300 . ?
F1B C9 1.407(14) . ?
F3B C9 1.299(14) . ?
F2B C9 1.328(14) . ?
F3A C0AA 1.304(9) . ?
F2A C0AA 1.227(9) . ?
C0AA F1A 1.319(11) . ?
F1C C1AA 1.379(15) . ?
F3C C1AA 1.293(14) . ?
F2C C1AA 1.335(16) . ?
F6B' C5B' 1.304(15) . ?
F4B' C5B' 1.339(17) . ?
F5B' C5B' 1.373(18) . ?

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
O1A Zn1A O2A 84.93(15) . . y
O1A Zn1A O4A 83.09(16) . . y
O1A Zn1A N1A 103.56(16) . . y
O1A Zn1A N2A 90.13(16) . . y
O2A Zn1A N2A 167.45(16) . . y
O3A Zn1A O1A 166.12(16) . . y
O3A Zn1A O2A 90.50(15) . . y
O3A Zn1A O4A 83.71(16) . . y
O3A Zn1A N1A 89.68(17) . . y
O3A Zn1A N2A 96.85(16) . . y
O4A Zn1A O2A 88.63(15) . . y
O4A Zn1A N1A 173.36(16) . . y
O4A Zn1A N2A 102.25(16) . . y
N1A Zn1A O2A 92.05(16) . . y
N1A Zn1A N2A 77.88(17) . . y
O1B Zn1B O2B 85.38(16) . . y
O1B Zn1B O3B 171.60(16) . . y
O1B Zn1B N1B 99.61(17) . . y
O1B Zn1B N2B 89.12(18) . . y
O2B Zn1B N2B 169.01(17) . . y
O3B Zn1B O2B 90.93(16) . . y
O3B Zn1B N1B 88.12(17) . . y
O3B Zn1B N2B 95.72(18) . . y
O4B Zn1B O1B 86.78(19) . . y
O4B Zn1B O2B 88.99(16) . . y
O4B Zn1B O3B 85.61(19) . . y
O4B Zn1B N1B 173.27(18) . . y
O4B Zn1B N2B 100.20(18) . . y
N1B Zn1B O2B 93.57(16) . . y
N1B Zn1B N2B 77.96(18) . . y
C1A O1A Zn1A 122.4(4) . . ?
C3A O2A Zn1A 122.9(4) . . ?
O1A C1A C2A 128.0(5) . . ?
O1A C1A C0AA 114.5(6) . . ?
C2A C1A C0AA 117.4(6) . . ?
C1A C2A H2A 119.0 . . ?
C1A C2A C3A 122.0(5) . . ?
C3A C2A H2A 119.0 . . ?
O2A C3A C2A 128.1(6) . . ?
O2A C3A C5A 114.0(5) . . ?
C2A C3A C5A 117.8(5) . . ?
F4A C5A F5A 102.3(6) . . ?
F4A C5A C3A 111.4(5) . . ?
F5A C5A C3A 110.6(6) . . ?
F6A C5A F4A 106.9(6) . . ?
F6A C5A F5A 108.8(6) . . ?
F6A C5A C3A 115.9(5) . . ?
C1B O1B Zn1B 124.0(5) . . ?
C3B O2B Zn1B 122.5(4) . . ?
O1B C1B C2B 128.1(6) . . ?
O1B C1B C9 110.9(8) . . ?
O1B C1B C1AA 119.8(8) . . ?
C2B C1B C9 121.0(8) . . ?
C2B C1B C1AA 112.0(8) . . ?
C1B C2B H2B 118.9 . . ?
C3B C2B C1B 122.1(6) . . ?
C3B C2B H2B 118.9 . . ?
O2B C3B C2B 129.3(6) . . ?
O2B C3B C5B 115.6(8) . . ?
O2B C3B C5B' 113.5(8) . . ?
C2B C3B C5B 115.0(7) . . ?
C2B C3B C5B' 117.2(8) . . ?
F4B C5B F6B 99.4(10) . . ?
F4B C5B C3B 114.5(10) . . ?
F5B C5B F4B 104.9(10) . . ?
F5B C5B F6B 106.5(11) . . ?
F5B C5B C3B 116.6(11) . . ?
F6B C5B C3B 113.1(10) . . ?
C7A O3A Zn1A 126.5(4) . . ?
C9A O4A Zn1A 125.9(4) . . ?
F7A C6A F9A 106.3(6) . . ?
F7A C6A C7A 111.3(6) . . ?
F8A C6A F7A 106.8(8) . . ?
F8A C6A F9A 105.7(7) . . ?
F8A C6A C7A 111.8(6) . . ?
F9A C6A C7A 114.4(7) . . ?
O3A C7A C6A 113.4(6) . . ?
O3A C7A C8A 126.9(6) . . ?
C8A C7A C6A 119.6(6) . . ?
C7A C8A H8A 118.7 . . ?
C7A C8A C9A 122.7(6) . . ?
C9A C8A H8A 118.7 . . ?
O4A C9A C8A 127.0(6) . . ?
O4A C9A C10A 113.4(6) . . ?
C8A C9A C10A 119.6(6) . . ?
F10A C10A F11A 107.8(8) . . ?
F10A C10A F12A 106.9(6) . . ?
F10A C10A C9A 112.1(6) . . ?
F11A C10A C9A 110.2(6) . . ?
F12A C10A F11A 106.3(6) . . ?
F12A C10A C9A 113.3(7) . . ?
C7B O3B Zn1B 125.4(4) . . ?
C9B O4B Zn1B 126.9(5) . . ?
F7B C6B C7B 107.3(8) . . ?
F8B C6B F7B 109.6(8) . . ?
F8B C6B F9B 107.3(9) . . ?
F8B C6B C7B 113.4(7) . . ?
F9B C6B F7B 103.9(6) . . ?
F9B C6B C7B 114.9(7) . . ?
O3B C7B C6B 113.6(6) . . ?
O3B C7B C8B 128.1(7) . . ?
C8B C7B C6B 118.3(7) . . ?
C7B C8B H8B 119.0 . . ?
C9B C8B C7B 122.0(7) . . ?
C9B C8B H8B 119.0 . . ?
O4B C9B C8B 128.0(7) . . ?
O4B C9B C10B 113.2(9) . . ?
C8B C9B C10B 118.8(8) . . ?
F10B C10B F12B 104.5(8) . . ?
F10B C10B C9B 109.9(8) . . ?
F11B C10B F10B 109.6(10) . . ?
F11B C10B F12B 107.2(9) . . ?
F11B C10B C9B 112.0(8) . . ?
F12B C10B C9B 113.3(9) . . ?
C20A N1A Zn1A 125.1(4) . . ?
C24A N1A Zn1A 116.3(4) . . ?
C24A N1A C20A 118.6(5) . . ?
C25A N2A Zn1A 113.4(4) . . ?
C25A N2A C26A 115.5(5) . . ?
C26A N2A Zn1A 131.1(3) . . ?
C25A N3A N4A 116.2(4) . . ?
N3A N4A C31A 120.8(4) . . ?
N3A N4A C33A 114.7(4) . . ?
C31A N4A C33A 124.5(5) . . ?
N1A C20A H20A 119.4 . . ?
N1A C20A C21A 121.1(6) . . ?
C21A C20A H20A 119.4 . . ?
C20A C21A H21A 120.6 . . ?
C22A C21A C20A 118.9(6) . . ?
C22A C21A H21A 120.6 . . ?
C21A C22A H22A 119.7 . . ?
C21A C22A C23A 120.5(6) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 121.1 . . ?
C24A C23A C22A 117.9(6) . . ?
C24A C23A H23A 121.1 . . ?
N1A C24A C23A 123.0(5) . . ?
N1A C24A C25A 114.6(5) . . ?
C23A C24A C25A 122.4(5) . . ?
N2A C25A C24A 117.4(5) . . ?
N3A C25A N2A 127.6(5) . . ?
N3A C25A C24A 115.0(5) . . ?
N2A C26A C27A 120.5(5) . . ?
N2A C26A C31A 120.3(5) . . ?
C27A C26A C31A 119.1(5) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A C26A 120.8(5) . . ?
C28A C27A H27A 119.6 . . ?
C27A C28A H28A 120.6 . . ?
C27A C28A C29A 118.9(5) . . ?
C29A C28A H28A 120.6 . . ?
C28A C29A C32A 118.0(5) . . ?
C30A C29A C28A 121.8(5) . . ?
C30A C29A C32A 120.2(6) . . ?
C29A C30A H30A 120.6 . . ?
C29A C30A C31A 118.9(5) . . ?
C31A C30A H30A 120.6 . . ?
N4A C31A C26A 117.0(5) . . ?
C30A C31A N4A 122.5(5) . . ?
C30A C31A C26A 120.4(5) . . ?
F20A C32A F21A 105.0(6) . . ?
F20A C32A C29A 112.7(6) . . ?
F21A C32A C29A 112.6(6) . . ?
F22A C32A F20A 106.7(6) . . ?
F22A C32A F21A 104.4(7) . . ?
F22A C32A C29A 114.6(5) . . ?
C34A C33A N4A 120.4(5) . . ?
C34A C33A C38A 120.0(5) . . ?
C38A C33A N4A 119.5(5) . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A C33A 120.3(5) . . ?
C35A C34A H34A 119.8 . . ?
C34A C35A H35A 120.1 . . ?
C34A C35A C36A 119.8(6) . . ?
C36A C35A H35A 120.1 . . ?
C35A C36A H36A 120.1 . . ?
C37A C36A C35A 119.7(6) . . ?
C37A C36A H36A 120.1 . . ?
C36A C37A H37A 119.6 . . ?
C36A C37A C38A 120.8(6) . . ?
C38A C37A H37A 119.6 . . ?
C33A C38A H38A 120.4 . . ?
C37A C38A C33A 119.3(6) . . ?
C37A C38A H38A 120.4 . . ?
C20B N1B Zn1B 125.5(4) . . ?
C20B N1B C24B 118.9(5) . . ?
C24B N1B Zn1B 115.4(4) . . ?
C25B N2B Zn1B 113.1(4) . . ?
C25B N2B C26B 114.9(5) . . ?
C26B N2B Zn1B 132.0(4) . . ?
C25B N3B N4B 115.8(5) . . ?
N3B N4B C31B 121.2(4) . . ?
N3B N4B C33B 113.5(4) . . ?
C31B N4B C33B 125.3(5) . . ?
N1B C20B H20B 118.8 . . ?
N1B C20B C21B 122.4(6) . . ?
C21B C20B H20B 118.8 . . ?
C20B C21B H21B 120.9 . . ?
C20B C21B C22B 118.2(5) . . ?
C22B C21B H21B 120.9 . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B C21B 119.3(5) . . ?
C23B C22B H22B 120.4 . . ?
C22B C23B H23B 120.5 . . ?
C22B C23B C24B 119.0(6) . . ?
C24B C23B H23B 120.5 . . ?
N1B C24B C23B 122.2(5) . . ?
N1B C24B C25B 115.4(5) . . ?
C23B C24B C25B 122.4(5) . . ?
N2B C25B C24B 117.2(5) . . ?
N3B C25B N2B 127.7(5) . . ?
N3B C25B C24B 115.1(5) . . ?
N2B C26B C27B 119.7(5) . . ?
N2B C26B C31B 120.7(5) . . ?
C31B C26B C27B 119.5(5) . . ?
C26B C27B H27B 120.3 . . ?
C28B C27B C26B 119.5(6) . . ?
C28B C27B H27B 120.3 . . ?
C27B C28B H28B 119.7 . . ?
C27B C28B C29B 120.5(6) . . ?
C29B C28B H28B 119.7 . . ?
C28B C29B C32B 119.1(6) . . ?
C30B C29B C28B 121.3(6) . . ?
C30B C29B C32B 119.7(7) . . ?
C29B C30B H30B 120.4 . . ?
C29B C30B C31B 119.2(6) . . ?
C31B C30B H30B 120.4 . . ?
N4B C31B C26B 116.7(5) . . ?
N4B C31B C30B 123.3(5) . . ?
C30B C31B C26B 120.0(5) . . ?
F20B C32B C29B 114.7(7) . . ?
F21B C32B C29B 116.5(8) . . ?
F21B C32B F20B 104.2(8) . . ?
F21B C32B F22B 100.8(8) . . ?
F22B C32B C29B 115.3(7) . . ?
F22B C32B F20B 103.4(9) . . ?
F1 C32B C29B 112.1(7) . . ?
F1 C32B F2 109.4(9) . . ?
F1 C32B F3 112.0(10) . . ?
F2 C32B C29B 108.9(8) . . ?
F3 C32B C29B 112.2(7) . . ?
F3 C32B F2 101.7(8) . . ?
C34B C33B N4B 120.1(6) . . ?
C38B C33B N4B 118.8(5) . . ?
C38B C33B C34B 120.9(5) . . ?
C33B C34B H34B 121.2 . . ?
C33B C34B C35B 117.6(7) . . ?
C35B C34B H34B 121.2 . . ?
C34B C35B H35B 119.3 . . ?
C36B C35B C34B 121.4(6) . . ?
C36B C35B H35B 119.3 . . ?
C35B C36B H36B 120.2 . . ?
C37B C36B C35B 119.5(6) . . ?
C37B C36B H36B 120.2 . . ?
C36B C37B H37B 119.6 . . ?
C36B C37B C38B 120.8(7) . . ?
C38B C37B H37B 119.6 . . ?
C33B C38B C37B 119.8(6) . . ?
C33B C38B H38B 120.1 . . ?
C37B C38B H38B 120.1 . . ?
F1B C9 C1B 108.5(10) . . ?
F3B C9 C1B 116.2(11) . . ?
F3B C9 F1B 114.1(12) . . ?
F3B C9 F2B 101.1(11) . . ?
F2B C9 C1B 114.7(11) . . ?
F2B C9 F1B 101.1(11) . . ?
F3A C0AA C1A 113.4(8) . . ?
F3A C0AA F1A 101.3(8) . . ?
F2A C0AA C1A 115.3(7) . . ?
F2A C0AA F3A 109.6(8) . . ?
F2A C0AA F1A 106.1(10) . . ?
F1A C0AA C1A 110.0(7) . . ?
F1C C1AA C1B 111.3(11) . . ?
F3C C1AA C1B 119.4(11) . . ?
F3C C1AA F1C 112.9(13) . . ?
F3C C1AA F2C 108.8(12) . . ?
F2C C1AA C1B 103.9(11) . . ?
F2C C1AA F1C 97.6(12) . . ?
F6B' C5B' C3B 112.6(12) . . ?
F6B' C5B' F4B' 113.0(15) . . ?
F6B' C5B' F5B' 108.1(14) . . ?
F4B' C5B' C3B 109.0(12) . . ?
F4B' C5B' F5B' 105.1(13) . . ?
F5B' C5B' C3B 108.7(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.880(3)
2 0.120(3)

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

data_Cobalt_complex
_database_code_depnum_ccdc_archive 'CCDC 1882622'
loop_
_audit_author_name
_audit_author_address
'Dr. Sanjit Konar'
;IISER Bhopal
India
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co, 2(C5 H F6 O2), C19 H12 F3 N4'
_chemical_formula_sum            'C29 H14 Co F15 N4 O4'
_chemical_formula_weight         826.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   13.7407(11)
_cell_length_b                   23.4881(18)
_cell_length_c                   21.1641(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.500(4)
_cell_angle_gamma                90
_cell_volume                     6582.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6685
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      18.694
_cell_measurement_theta_min      2.178
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0911 before and 0.0600 after correction. The Ratio of minimum to maximum transmission is 0.8741. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.30
_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  0.0694
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      140.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5747
_reflns_number_total             12794
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         12794
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.075
_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)+(0.1368P)²+1.8212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C1B, F1B', F2B', F3B', C02S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1A, F2A, F3A, C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1B, F1B, F2B, F3B, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4B, F5B, F6B, C3B, C5B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1A, F1A', F2A', F3A', C02I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29B, C32B, F20B, F21B, F22B, F1, F2, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: F1A(0.38) F2A(0.38) F3A(0.38) C4A(0.38) F1A'(0.62) F2A'(0.62)
 F3A'(0.62) C02I(0.62) F1B(0.62) F2B(0.62) F3B(0.62) C4B(0.62) F1B'(0.38)
 F2B'(0.38) F3B'(0.38) C02S(0.38) F20B(0.5) F21B(0.5) F22B(0.5) F1(0.5) F2(0.5)
 F3(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C8A(H8A), C8B(H8B), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C27A(H27A), C28A(H28A), C30A(H30A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C20B(H20B), C21B(H21B), C22B(H22B),
 C23B(H23B), C27B(H27B), C28B(H28B), C30B(H30B), C34B(H34B), C35B(H35B),
 C36B(H36B), C37B(H37B), C38B(H38B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.86023(6) 0.37255(3) 0.54877(4) 0.0542(3) Uani 1 1 d . . . . .
Co02 Co 0.38225(7) 0.62701(3) 0.05997(4) 0.0630(3) Uani 1 1 d . . . . .
F4A F 0.6804(7) 0.2107(3) 0.4584(4) 0.196(4) Uani 1 1 d . . . . .
F5A F 0.7670(5) 0.2212(3) 0.3979(4) 0.195(4) Uani 1 1 d . . . . .
F6A F 0.6162(4) 0.2436(2) 0.3680(3) 0.163(3) Uani 1 1 d . . . . .
O1A O 0.7576(3) 0.42277(17) 0.4833(2) 0.0676(12) Uani 1 1 d . . . . .
O2A O 0.8108(3) 0.30606(17) 0.4833(2) 0.0639(11) Uani 1 1 d . . . . .
C1A C 0.6761(5) 0.4035(3) 0.4470(4) 0.0767(19) Uani 1 1 d . U . . .
C2A C 0.6543(5) 0.3482(3) 0.4264(3) 0.0706(18) Uani 1 1 d . . . . .
H2A H 0.590556 0.340046 0.399201 0.085 Uiso 1 1 calc R . . . .
C3A C 0.7238(4) 0.3040(3) 0.4445(3) 0.0611(16) Uani 1 1 d . . . . .
C5A C 0.6935(6) 0.2466(4) 0.4154(5) 0.089(2) Uani 1 1 d . . . . .
F1A F 0.5884(18) 0.4813(11) 0.4753(12) 0.148(6) Uani 0.38 1 d . U P A 1
F2A F 0.6448(13) 0.4860(8) 0.3862(12) 0.144(6) Uani 0.38 1 d . U P A 1
F3A F 0.5105(12) 0.4332(9) 0.3916(15) 0.146(8) Uani 0.38 1 d . U P A 1
C4A C 0.6093(18) 0.4439(12) 0.4211(18) 0.079(5) Uani 0.38 1 d . U P A 1
F1A' F 0.6192(9) 0.4990(5) 0.4319(10) 0.148(4) Uani 0.62 1 d . U P A 2
F2A' F 0.5477(12) 0.4408(6) 0.3616(7) 0.153(4) Uani 0.62 1 d . U P A 2
F3A' F 0.5230(13) 0.4397(7) 0.4574(12) 0.180(5) Uani 0.62 1 d . U P A 2
C02I C 0.583(2) 0.4519(16) 0.429(2) 0.115(4) Uani 0.62 1 d . U P A 2
F4B F 0.4663(9) 0.7836(3) 0.2036(6) 0.274(4) Uani 1 1 d . U . . .
F5B F 0.5667(7) 0.7854(3) 0.1600(3) 0.201(3) Uani 1 1 d . U . . .
F6B F 0.5929(9) 0.7555(3) 0.2508(3) 0.276(5) Uani 1 1 d . U . . .
O1B O 0.4492(4) 0.57760(18) 0.1404(2) 0.0767(13) Uani 1 1 d . . . . .
O2B O 0.4684(3) 0.69422(18) 0.1102(2) 0.0689(12) Uani 1 1 d . . . . .
C1B C 0.4831(6) 0.5975(3) 0.1967(4) 0.0799(19) Uani 1 1 d . U . . .
C2B C 0.5092(5) 0.6526(3) 0.2160(3) 0.080(2) Uani 1 1 d . . . . .
H2B H 0.532359 0.660796 0.260498 0.096 Uiso 1 1 calc R . . . .
C3B C 0.5019(5) 0.6963(3) 0.1706(3) 0.0667(16) Uani 1 1 d . U . . .
C5B C 0.5419(10) 0.7516(4) 0.1959(4) 0.130(3) Uani 1 1 d . U . . .
F1B F 0.4141(14) 0.5383(9) 0.2592(11) 0.206(6) Uani 0.62 1 d . U P B 1
F2B F 0.5457(19) 0.5068(5) 0.2387(8) 0.168(6) Uani 0.62 1 d . U P B 1
F3B F 0.5603(13) 0.5724(6) 0.3097(5) 0.167(6) Uani 0.62 1 d . U P B 1
C4B C 0.5093(18) 0.5560(9) 0.2468(10) 0.098(4) Uani 0.62 1 d . U P B 1
F1B' F 0.4419(19) 0.5071(7) 0.2334(8) 0.116(5) Uani 0.38 1 d . U P B 2
F2B' F 0.5925(17) 0.5284(10) 0.2503(15) 0.135(7) Uani 0.38 1 d . U P B 2
F3B' F 0.4904(18) 0.5637(8) 0.3032(10) 0.111(5) Uani 0.38 1 d . U P B 2
C02S C 0.485(3) 0.545(2) 0.256(2) 0.094(4) Uani 0.38 1 d . U P B 2
F7A F 1.0379(8) 0.2573(3) 0.7319(4) 0.308(7) Uani 1 1 d . . . . .
F8A F 1.0352(5) 0.2174(3) 0.6489(5) 0.186(3) Uani 1 1 d . . . . .
F9A F 0.9429(5) 0.1891(3) 0.6995(3) 0.166(3) Uani 1 1 d . . . . .
F10A F 0.5833(6) 0.3436(3) 0.6384(6) 0.238(5) Uani 1 1 d . . . . .
F11A F 0.5645(5) 0.2878(4) 0.5643(4) 0.202(4) Uani 1 1 d . . . . .
F12A F 0.6115(5) 0.2592(3) 0.6581(4) 0.191(3) Uani 1 1 d . . . . .
O3A O 0.9399(3) 0.31615(19) 0.6182(2) 0.0657(12) Uani 1 1 d . . . . .
O4A O 0.7401(3) 0.3543(2) 0.5872(2) 0.0696(12) Uani 1 1 d . . . . .
C6A C 0.9780(8) 0.2367(4) 0.6849(5) 0.101(3) Uani 1 1 d . . . . .
C7A C 0.9024(6) 0.2779(3) 0.6447(3) 0.0697(19) Uani 1 1 d . . . . .
C8A C 0.8030(6) 0.2705(3) 0.6454(4) 0.079(2) Uani 1 1 d . . . . .
H8A H 0.785003 0.238204 0.665125 0.095 Uiso 1 1 calc R . . . .
C9A C 0.7299(5) 0.3100(3) 0.6175(4) 0.0703(19) Uani 1 1 d . . . . .
C10A C 0.6219(8) 0.3019(5) 0.6218(6) 0.115(3) Uani 1 1 d . . . . .
F7B F 0.1376(6) 0.7298(3) -0.1137(3) 0.183(3) Uani 1 1 d . . . . .
F8B F 0.2815(6) 0.7672(4) -0.0957(4) 0.207(4) Uani 1 1 d . . . . .
F9B F 0.1698(4) 0.8041(2) -0.0594(3) 0.147(2) Uani 1 1 d . . . . .
F10B F 0.0924(7) 0.6600(4) 0.1398(5) 0.227(5) Uani 1 1 d . . . . .
F11B F 0.2100(7) 0.7011(6) 0.2001(4) 0.281(7) Uani 1 1 d . . . . .
F12B F 0.1037(6) 0.7459(4) 0.1363(5) 0.213(4) Uani 1 1 d . . . . .
O3B O 0.3066(3) 0.6811(2) -0.0143(2) 0.0792(13) Uani 1 1 d . . . . .
O4B O 0.2738(4) 0.6475(2) 0.1063(2) 0.0828(14) Uani 1 1 d . . . . .
C6B C 0.2135(8) 0.7564(4) -0.0686(5) 0.109(3) Uani 1 1 d . . . . .
C7B C 0.2433(5) 0.7184(3) -0.0103(4) 0.080(2) Uani 1 1 d . . . . .
C8B C 0.2020(5) 0.7265(4) 0.0409(5) 0.090(2) Uani 1 1 d . . . . .
H8B H 0.161807 0.758505 0.040224 0.108 Uiso 1 1 calc R . . . .
C9B C 0.2166(6) 0.6900(4) 0.0936(5) 0.085(2) Uani 1 1 d . . . . .
C10B C 0.1538(10) 0.6997(6) 0.1409(8) 0.134(4) Uani 1 1 d . . . . .
F20A F 0.6613(5) 0.6323(3) 0.6885(4) 0.208(4) Uani 1 1 d . . . . .
F21A F 0.7114(8) 0.5943(3) 0.7755(5) 0.219(4) Uani 1 1 d . . . . .
F22A F 0.7935(5) 0.6564(3) 0.7482(4) 0.182(3) Uani 1 1 d . . . . .
N1A N 0.9915(4) 0.3856(2) 0.5186(3) 0.0600(14) Uani 1 1 d . . . . .
N2A N 0.9200(3) 0.4479(2) 0.6004(2) 0.0545(12) Uani 1 1 d . . . . .
N3A N 1.0728(4) 0.5022(2) 0.6256(3) 0.0610(13) Uani 1 1 d . . . . .
N4A N 1.0390(4) 0.5328(2) 0.6697(3) 0.0605(14) Uani 1 1 d . . . . .
C20A C 1.0230(5) 0.3527(3) 0.4756(3) 0.0708(18) Uani 1 1 d . . . . .
H20A H 0.982970 0.322545 0.454992 0.085 Uiso 1 1 calc R . . . .
C21A C 1.1152(6) 0.3634(3) 0.4618(4) 0.079(2) Uani 1 1 d . . . . .
H21A H 1.137274 0.339252 0.433693 0.095 Uiso 1 1 calc R . . . .
C22A C 1.1717(5) 0.4076(4) 0.4884(4) 0.083(2) Uani 1 1 d . . . . .
H22A H 1.231319 0.415613 0.477292 0.100 Uiso 1 1 calc R . . . .
C23A C 1.1409(5) 0.4415(3) 0.5327(4) 0.0722(19) Uani 1 1 d . . . . .
H23A H 1.179970 0.472192 0.552644 0.087 Uiso 1 1 calc R . . . .
C24A C 1.0505(4) 0.4289(3) 0.5469(3) 0.0567(16) Uani 1 1 d . . . . .
C25A C 1.0117(4) 0.4619(2) 0.5940(3) 0.0551(15) Uani 1 1 d . . . . .
C26A C 0.8788(4) 0.4866(2) 0.6350(3) 0.0535(15) Uani 1 1 d . . . . .
C27A C 0.7773(4) 0.4826(3) 0.6341(3) 0.0659(18) Uani 1 1 d . . . . .
H27A H 0.738490 0.452253 0.612899 0.079 Uiso 1 1 calc R . . . .
C28A C 0.7343(5) 0.5237(3) 0.6648(3) 0.0719(19) Uani 1 1 d . . . . .
H28A H 0.666553 0.520808 0.664163 0.086 Uiso 1 1 calc R . . . .
C29A C 0.7908(5) 0.5691(3) 0.6963(3) 0.0656(17) Uani 1 1 d . . . . .
C30A C 0.8915(5) 0.5730(3) 0.6985(3) 0.0649(17) Uani 1 1 d . . . . .
H30A H 0.929576 0.603540 0.719809 0.078 Uiso 1 1 calc R . . . .
C31A C 0.9364(4) 0.5317(2) 0.6693(3) 0.0560(16) Uani 1 1 d . . . . .
C32A C 0.7438(6) 0.6147(4) 0.7268(6) 0.094(3) Uani 1 1 d . . . . .
C33A C 1.1136(4) 0.5670(2) 0.7135(3) 0.0600(17) Uani 1 1 d . . . . .
C34A C 1.1128(5) 0.5740(3) 0.7783(3) 0.0643(17) Uani 1 1 d . . . . .
H34A H 1.061369 0.557907 0.793347 0.077 Uiso 1 1 calc R . . . .
C35A C 1.1881(5) 0.6049(3) 0.8207(4) 0.078(2) Uani 1 1 d . . . . .
H35A H 1.187960 0.609970 0.864235 0.094 Uiso 1 1 calc R . . . .
C36A C 1.2638(6) 0.6282(3) 0.7969(5) 0.089(2) Uani 1 1 d . . . . .
H36A H 1.314878 0.649032 0.825052 0.107 Uiso 1 1 calc R . . . .
C37A C 1.2656(6) 0.6214(3) 0.7338(5) 0.092(3) Uani 1 1 d . . . . .
H37A H 1.317768 0.637196 0.719224 0.110 Uiso 1 1 calc R . . . .
C38A C 1.1899(5) 0.5910(3) 0.6909(4) 0.076(2) Uani 1 1 d . . . . .
H38A H 1.190340 0.586704 0.647239 0.091 Uiso 1 1 calc R . . . .
N1B N 0.4795(4) 0.6098(2) 0.0011(2) 0.0570(13) Uani 1 1 d . . . . .
N2B N 0.3182(4) 0.5520(2) 0.0104(3) 0.0621(14) Uani 1 1 d . . . . .
N3B N 0.3236(4) 0.4983(2) -0.0844(3) 0.0632(14) Uani 1 1 d . . . . .
N4B N 0.2382(4) 0.4705(2) -0.0808(3) 0.0625(14) Uani 1 1 d . . . . .
C20B C 0.5609(5) 0.6399(3) -0.0017(3) 0.0697(19) Uani 1 1 d . . . . .
H20B H 0.580693 0.669923 0.027512 0.084 Uiso 1 1 calc R . . . .
C21B C 0.6169(6) 0.6290(3) -0.0452(4) 0.084(2) Uani 1 1 d . . . . .
H21B H 0.674580 0.650004 -0.044356 0.101 Uiso 1 1 calc R . . . .
C22B C 0.5853(5) 0.5866(3) -0.0895(4) 0.080(2) Uani 1 1 d . . . . .
H22B H 0.620795 0.578893 -0.120326 0.096 Uiso 1 1 calc R . . . .
C23B C 0.5008(5) 0.5549(3) -0.0893(3) 0.0681(18) Uani 1 1 d . . . . .
H23B H 0.479123 0.525629 -0.119344 0.082 Uiso 1 1 calc R . . . .
C24B C 0.4495(4) 0.5675(2) -0.0435(3) 0.0550(15) Uani 1 1 d . . . . .
C25B C 0.3584(4) 0.5368(3) -0.0379(3) 0.0595(16) Uani 1 1 d . . . . .
C26B C 0.2440(5) 0.5152(3) 0.0209(4) 0.0653(17) Uani 1 1 d . . . . .
C27B C 0.2120(5) 0.5196(3) 0.0774(4) 0.078(2) Uani 1 1 d . . . . .
H27B H 0.237517 0.548329 0.107515 0.094 Uiso 1 1 calc R . . . .
C28B C 0.1426(5) 0.4816(3) 0.0892(4) 0.085(2) Uani 1 1 d . . . . .
H28B H 0.121199 0.484768 0.127201 0.102 Uiso 1 1 calc R . . . .
C29B C 0.1045(5) 0.4384(3) 0.0443(4) 0.0742(19) Uani 1 1 d . U . . .
C30B C 0.1363(5) 0.4338(3) -0.0117(4) 0.074(2) Uani 1 1 d . . . . .
H30B H 0.111804 0.404223 -0.040779 0.089 Uiso 1 1 calc R . . . .
C31B C 0.2039(5) 0.4722(3) -0.0259(4) 0.0653(17) Uani 1 1 d . . . . .
C32B C 0.0313(7) 0.3963(4) 0.0579(5) 0.090(2) Uani 1 1 d . U . . .
C33B C 0.1918(5) 0.4383(3) -0.1393(3) 0.0696(19) Uani 1 1 d . . . . .
C34B C 0.0889(6) 0.4368(3) -0.1626(4) 0.088(2) Uani 1 1 d . . . . .
H34B H 0.048295 0.453626 -0.139099 0.106 Uiso 1 1 calc R . . . .
C35B C 0.0460(8) 0.4099(4) -0.2217(5) 0.112(3) Uani 1 1 d . . . . .
H35B H -0.023825 0.408671 -0.238382 0.134 Uiso 1 1 calc R . . . .
C36B C 0.1071(10) 0.3851(4) -0.2555(5) 0.122(4) Uani 1 1 d . . . . .
H36B H 0.078082 0.367640 -0.295614 0.147 Uiso 1 1 calc R . . . .
C37B C 0.2093(9) 0.3855(4) -0.2316(4) 0.110(3) Uani 1 1 d . . . . .
H37B H 0.249502 0.367474 -0.254579 0.132 Uiso 1 1 calc R . . . .
C38B C 0.2534(6) 0.4127(3) -0.1729(4) 0.085(2) Uani 1 1 d . . . . .
H38B H 0.323221 0.413701 -0.156378 0.102 Uiso 1 1 calc R . . . .
F20B F 0.0557(14) 0.3782(12) 0.1202(9) 0.125(6) Uani 0.5 1 d . U P C 1
F21B F -0.0559(14) 0.4181(12) 0.052(2) 0.156(11) Uani 0.5 1 d . U P C 1
F22B F 0.020(2) 0.3496(9) 0.0244(15) 0.142(7) Uani 0.5 1 d . U P C 1
F1 F 0.0782(14) 0.3510(8) 0.0789(18) 0.154(7) Uani 0.5 1 d . U P C 2
F2 F -0.014(3) 0.4150(12) 0.0998(18) 0.175(12) Uani 0.5 1 d . U P C 2
F3 F -0.0393(19) 0.3839(15) 0.0064(10) 0.159(9) Uani 0.5 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F4A C5A 1.288(10) . ?
F5A C5A 1.307(10) . ?
F6A C5A 1.253(8) . ?
O1A C1A 1.260(7) . ?
O2A C3A 1.257(6) . ?
C1A C2A 1.378(9) . ?
C1A C4A 1.33(2) . ?
C1A C02I 1.68(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.394(8) . ?
C3A C5A 1.495(10) . ?
F1A C4A 1.53(4) . ?
F2A C4A 1.40(3) . ?
F3A C4A 1.36(4) . ?
F1A' C02I 1.21(4) . ?
F2A' C02I 1.39(5) . ?
F3A' C02I 1.19(3) . ?
F4B C5B 1.328(14) . ?
F5B C5B 1.208(10) . ?
F6B C5B 1.190(10) . ?
O1B C1B 1.248(8) . ?
O2B C3B 1.238(7) . ?
C1B C2B 1.375(10) . ?
C1B C4B 1.414(19) . ?
C1B C02S 1.75(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.393(9) . ?
C3B C5B 1.456(10) . ?
F1B C4B 1.46(2) . ?
F2B C4B 1.29(3) . ?
F3B C4B 1.38(2) . ?
F1B' C02S 1.11(5) . ?
F2B' C02S 1.56(5) . ?
F3B' C02S 1.08(5) . ?
F7A C6A 1.209(9) . ?
F8A C6A 1.312(12) . ?
F9A C6A 1.287(10) . ?
F10A C10A 1.211(11) . ?
F11A C10A 1.304(12) . ?
F12A C10A 1.294(11) . ?
O3A C7A 1.242(8) . ?
O4A C9A 1.248(8) . ?
C6A C7A 1.507(10) . ?
C7A C8A 1.381(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.380(9) . ?
C9A C10A 1.524(11) . ?
F7B C6B 1.362(10) . ?
F8B C6B 1.246(12) . ?
F9B C6B 1.310(10) . ?
F10B C10B 1.252(12) . ?
F11B C10B 1.284(14) . ?
F12B C10B 1.277(13) . ?
O3B C7B 1.252(8) . ?
O4B C9B 1.254(10) . ?
C6B C7B 1.490(12) . ?
C7B C8B 1.364(11) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.378(11) . ?
C9B C10B 1.503(13) . ?
F20A C32A 1.273(10) . ?
F21A C32A 1.317(11) . ?
F22A C32A 1.212(9) . ?
N1A C20A 1.350(8) . ?
N1A C24A 1.340(7) . ?
N2A C25A 1.343(7) . ?
N2A C26A 1.380(7) . ?
N3A N4A 1.355(7) . ?
N3A C25A 1.322(7) . ?
N4A C31A 1.407(7) . ?
N4A C33A 1.430(7) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.396(9) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.328(10) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.381(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.385(8) . ?
C24A C25A 1.470(8) . ?
C26A C27A 1.393(8) . ?
C26A C31A 1.404(8) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.381(8) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.382(9) . ?
C29A C30A 1.375(8) . ?
C29A C32A 1.485(10) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.382(8) . ?
C33A C34A 1.385(9) . ?
C33A C38A 1.384(9) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.380(9) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.384(10) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.351(11) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.382(9) . ?
C38A H38A 0.9300 . ?
N1B C20B 1.338(8) . ?
N1B C24B 1.356(7) . ?
N2B C25B 1.334(8) . ?
N2B C26B 1.398(8) . ?
N3B N4B 1.362(7) . ?
N3B C25B 1.328(7) . ?
N4B C31B 1.365(8) . ?
N4B C33B 1.446(8) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.372(10) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.357(10) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.381(9) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.374(8) . ?
C24B C25B 1.477(8) . ?
C26B C27B 1.384(9) . ?
C26B C31B 1.419(9) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.377(9) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.394(10) . ?
C29B C30B 1.371(9) . ?
C29B C32B 1.493(10) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.385(9) . ?
C32B F20B 1.339(17) . ?
C32B F21B 1.28(2) . ?
C32B F22B 1.293(19) . ?
C32B F1 1.261(17) . ?
C32B F2 1.29(2) . ?
C32B F3 1.286(19) . ?
C33B C34B 1.367(9) . ?
C33B C38B 1.380(9) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.385(12) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.370(13) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.360(13) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.385(10) . ?
C38B H38B 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
O1A C1A C2A 127.9(6) . . ?
O1A C1A C4A 113.4(16) . . ?
O1A C1A C02I 113.4(18) . . ?
C2A C1A C02I 118.5(18) . . ?
C4A C1A C2A 118.3(16) . . ?
C1A C2A H2A 118.7 . . ?
C1A C2A C3A 122.7(6) . . ?
C3A C2A H2A 118.7 . . ?
O2A C3A C2A 127.8(6) . . ?
O2A C3A C5A 114.5(6) . . ?
C2A C3A C5A 117.6(6) . . ?
F4A C5A F5A 99.6(8) . . ?
F4A C5A C3A 111.9(8) . . ?
F5A C5A C3A 112.1(7) . . ?
F6A C5A F4A 106.2(8) . . ?
F6A C5A F5A 107.6(9) . . ?
F6A C5A C3A 117.6(7) . . ?
C1A C4A F1A 110(2) . . ?
C1A C4A F2A 115.0(19) . . ?
C1A C4A F3A 123(3) . . ?
F2A C4A F1A 98.7(19) . . ?
F3A C4A F1A 94.9(18) . . ?
F3A C4A F2A 110(2) . . ?
F1A' C02I C1A 109(2) . . ?
F1A' C02I F2A' 105(3) . . ?
F2A' C02I C1A 99(2) . . ?
F3A' C02I C1A 108(2) . . ?
F3A' C02I F1A' 121(4) . . ?
F3A' C02I F2A' 112(4) . . ?
O1B C1B C2B 129.6(7) . . ?
O1B C1B C4B 114.4(12) . . ?
O1B C1B C02S 111(2) . . ?
C2B C1B C4B 115.6(12) . . ?
C2B C1B C02S 120(2) . . ?
C1B C2B H2B 119.2 . . ?
C1B C2B C3B 121.6(6) . . ?
C3B C2B H2B 119.2 . . ?
O2B C3B C2B 128.4(6) . . ?
O2B C3B C5B 114.5(6) . . ?
C2B C3B C5B 117.0(7) . . ?
F4B C5B C3B 108.6(10) . . ?
F5B C5B F4B 93.8(10) . . ?
F5B C5B C3B 119.8(8) . . ?
F6B C5B F4B 96.4(10) . . ?
F6B C5B F5B 112.0(10) . . ?
F6B C5B C3B 119.5(9) . . ?
C1B C4B F1B 105.7(17) . . ?
F2B C4B C1B 123.2(17) . . ?
F2B C4B F1B 99.6(15) . . ?
F2B C4B F3B 105(2) . . ?
F3B C4B C1B 119.4(16) . . ?
F3B C4B F1B 98.9(13) . . ?
F1B' C02S C1B 111(3) . . ?
F1B' C02S F2B' 100(4) . . ?
F2B' C02S C1B 87.5(19) . . ?
F3B' C02S C1B 112(4) . . ?
F3B' C02S F1B' 128(4) . . ?
F3B' C02S F2B' 110(4) . . ?
F7A C6A F8A 103.5(11) . . ?
F7A C6A F9A 111.5(10) . . ?
F7A C6A C7A 115.0(8) . . ?
F8A C6A C7A 108.9(8) . . ?
F9A C6A F8A 99.3(8) . . ?
F9A C6A C7A 116.5(8) . . ?
O3A C7A C6A 114.4(7) . . ?
O3A C7A C8A 128.9(7) . . ?
C8A C7A C6A 116.6(8) . . ?
C7A C8A H8A 119.4 . . ?
C9A C8A C7A 121.2(6) . . ?
C9A C8A H8A 119.4 . . ?
O4A C9A C8A 127.8(6) . . ?
O4A C9A C10A 112.3(8) . . ?
C8A C9A C10A 119.9(8) . . ?
F10A C10A F11A 105.9(12) . . ?
F10A C10A F12A 109.2(10) . . ?
F10A C10A C9A 115.1(9) . . ?
F11A C10A C9A 109.4(9) . . ?
F12A C10A F11A 102.8(9) . . ?
F12A C10A C9A 113.4(10) . . ?
F7B C6B C7B 107.1(9) . . ?
F8B C6B F7B 107.4(9) . . ?
F8B C6B F9B 108.9(10) . . ?
F8B C6B C7B 115.5(8) . . ?
F9B C6B F7B 101.6(8) . . ?
F9B C6B C7B 115.1(9) . . ?
O3B C7B C6B 113.8(8) . . ?
O3B C7B C8B 126.6(8) . . ?
C8B C7B C6B 119.6(8) . . ?
C7B C8B H8B 118.2 . . ?
C7B C8B C9B 123.5(8) . . ?
C9B C8B H8B 118.2 . . ?
O4B C9B C8B 128.1(8) . . ?
O4B C9B C10B 114.5(10) . . ?
C8B C9B C10B 117.3(10) . . ?
F10B C10B F11B 105.3(13) . . ?
F10B C10B F12B 106.5(11) . . ?
F10B C10B C9B 112.3(11) . . ?
F11B C10B C9B 110.6(11) . . ?
F12B C10B F11B 102.9(12) . . ?
F12B C10B C9B 118.2(12) . . ?
C24A N1A C20A 118.2(6) . . ?
C25A N2A C26A 114.9(5) . . ?
C25A N3A N4A 116.2(5) . . ?
N3A N4A C31A 120.8(5) . . ?
N3A N4A C33A 115.3(5) . . ?
C31A N4A C33A 123.9(5) . . ?
N1A C20A H20A 119.7 . . ?
N1A C20A C21A 120.6(7) . . ?
C21A C20A H20A 119.7 . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A C20A 120.9(7) . . ?
C22A C21A H21A 119.6 . . ?
C21A C22A H22A 120.4 . . ?
C21A C22A C23A 119.2(7) . . ?
C23A C22A H22A 120.4 . . ?
C22A C23A H23A 120.7 . . ?
C22A C23A C24A 118.7(6) . . ?
C24A C23A H23A 120.7 . . ?
N1A C24A C23A 122.3(6) . . ?
N1A C24A C25A 114.7(5) . . ?
C23A C24A C25A 122.9(6) . . ?
N2A C25A C24A 117.3(5) . . ?
N3A C25A N2A 127.6(6) . . ?
N3A C25A C24A 115.1(5) . . ?
N2A C26A C27A 120.0(5) . . ?
N2A C26A C31A 121.1(5) . . ?
C27A C26A C31A 118.9(6) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 119.9(6) . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 119.6 . . ?
C27A C28A C29A 120.7(6) . . ?
C29A C28A H28A 119.6 . . ?
C28A C29A C32A 120.9(6) . . ?
C30A C29A C28A 119.9(6) . . ?
C30A C29A C32A 119.2(6) . . ?
C29A C30A H30A 119.9 . . ?
C29A C30A C31A 120.3(6) . . ?
C31A C30A H30A 119.9 . . ?
C26A C31A N4A 116.4(6) . . ?
C30A C31A N4A 123.4(5) . . ?
C30A C31A C26A 120.2(5) . . ?
F20A C32A F21A 100.7(8) . . ?
F20A C32A C29A 112.1(9) . . ?
F21A C32A C29A 110.8(8) . . ?
F22A C32A F20A 107.1(9) . . ?
F22A C32A F21A 106.0(10) . . ?
F22A C32A C29A 118.6(7) . . ?
C34A C33A N4A 121.0(6) . . ?
C38A C33A N4A 118.8(6) . . ?
C38A C33A C34A 120.1(6) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A C33A 120.2(6) . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A H35A 120.8 . . ?
C34A C35A C36A 118.5(7) . . ?
C36A C35A H35A 120.8 . . ?
C35A C36A H36A 119.1 . . ?
C37A C36A C35A 121.8(7) . . ?
C37A C36A H36A 119.1 . . ?
C36A C37A H37A 120.0 . . ?
C36A C37A C38A 120.1(8) . . ?
C38A C37A H37A 120.0 . . ?
C33A C38A H38A 120.4 . . ?
C37A C38A C33A 119.3(7) . . ?
C37A C38A H38A 120.4 . . ?
C20B N1B C24B 117.3(6) . . ?
C25B N2B C26B 115.2(5) . . ?
C25B N3B N4B 115.3(5) . . ?
N3B N4B C31B 122.2(5) . . ?
N3B N4B C33B 113.0(5) . . ?
C31B N4B C33B 124.7(6) . . ?
N1B C20B H20B 118.1 . . ?
N1B C20B C21B 123.8(6) . . ?
C21B C20B H20B 118.1 . . ?
C20B C21B H21B 121.1 . . ?
C22B C21B C20B 117.9(7) . . ?
C22B C21B H21B 121.1 . . ?
C21B C22B H22B 119.8 . . ?
C21B C22B C23B 120.4(7) . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B H23B 120.7 . . ?
C24B C23B C22B 118.5(6) . . ?
C24B C23B H23B 120.7 . . ?
N1B C24B C23B 122.0(6) . . ?
N1B C24B C25B 114.1(6) . . ?
C23B C24B C25B 123.8(6) . . ?
N2B C25B C24B 117.7(5) . . ?
N3B C25B N2B 127.6(6) . . ?
N3B C25B C24B 114.7(6) . . ?
N2B C26B C31B 119.5(6) . . ?
C27B C26B N2B 120.3(6) . . ?
C27B C26B C31B 120.2(6) . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B C26B 120.3(7) . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B H28B 120.0 . . ?
C27B C28B C29B 120.0(7) . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B C32B 120.0(8) . . ?
C30B C29B C28B 119.9(7) . . ?
C30B C29B C32B 120.1(8) . . ?
C29B C30B H30B 119.2 . . ?
C29B C30B C31B 121.6(7) . . ?
C31B C30B H30B 119.2 . . ?
N4B C31B C26B 117.2(6) . . ?
N4B C31B C30B 124.8(7) . . ?
C30B C31B C26B 118.0(7) . . ?
F20B C32B C29B 113.4(10) . . ?
F21B C32B C29B 112.3(13) . . ?
F21B C32B F20B 101.6(16) . . ?
F21B C32B F22B 108.6(18) . . ?
F22B C32B C29B 116.1(11) . . ?
F22B C32B F20B 103.5(15) . . ?
F1 C32B C29B 108.7(11) . . ?
F1 C32B F2 109.9(19) . . ?
F1 C32B F3 107.8(18) . . ?
F2 C32B C29B 112.4(12) . . ?
F3 C32B C29B 112.4(12) . . ?
F3 C32B F2 105.5(17) . . ?
C34B C33B N4B 120.0(7) . . ?
C34B C33B C38B 121.3(7) . . ?
C38B C33B N4B 118.6(6) . . ?
C33B C34B H34B 120.4 . . ?
C33B C34B C35B 119.2(9) . . ?
C35B C34B H34B 120.4 . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B C34B 119.6(9) . . ?
C36B C35B H35B 120.2 . . ?
C35B C36B H36B 119.4 . . ?
C37B C36B C35B 121.2(9) . . ?
C37B C36B H36B 119.4 . . ?
C36B C37B H37B 120.1 . . ?
C36B C37B C38B 119.9(10) . . ?
C38B C37B H37B 120.1 . . ?
C33B C38B C37B 118.8(8) . . ?
C33B C38B H38B 120.6 . . ?
C37B C38B H38B 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

