# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_crii_tpm_bf4
_database_code_depnum_ccdc_archive 'CCDC 2385013'
loop_
_audit_author_name
_audit_author_address
'Shihao Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cr N12, 2(B F4)'
_chemical_formula_sum            'C20 H20 B2 Cr F8 N12'
_chemical_formula_weight         654.10
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      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                   10.2793(8)
_cell_length_b                   7.7160(5)
_cell_length_c                   17.0514(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.226(3)
_cell_angle_gamma                90
_cell_volume                     1321.76(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    101.0
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1350 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.9288.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9800
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      101.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2484
_reflns_number_total             3025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.037
_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)+(0.0350P)²+2.5584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C7(H7), C6(H6), C8(H8), C3(H3), C9(H9), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.5000 0.5000 0.01150(15) Uani 1 2 d S . P . .
F3 F 0.96884(15) 0.1463(2) 0.38431(10) 0.0244(4) Uani 1 1 d . . . . .
F4 F 0.87662(15) 0.3389(2) 0.28792(10) 0.0270(4) Uani 1 1 d . . . . .
F1 F 1.08178(18) 0.3890(3) 0.36437(15) 0.0534(6) Uani 1 1 d . . . . .
N5 N 0.74551(19) 0.2935(3) 0.50965(12) 0.0141(4) Uani 1 1 d . . . . .
F2 F 1.0551(2) 0.1756(3) 0.27264(13) 0.0576(7) Uani 1 1 d . . . . .
N1 N 0.64243(19) 0.6357(3) 0.45582(12) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.65386(19) 0.3393(3) 0.55326(12) 0.0144(4) Uani 1 1 d . . . . .
N6 N 0.60511(19) 0.2945(3) 0.38002(12) 0.0143(4) Uani 1 1 d . . . . .
N3 N 0.48926(19) 0.3404(3) 0.40170(12) 0.0145(4) Uani 1 1 d . . . . .
N4 N 0.73537(19) 0.5431(3) 0.42731(13) 0.0145(4) Uani 1 1 d . . . . .
C5 C 0.6893(2) 0.2534(3) 0.62236(15) 0.0166(5) Uani 1 1 d . . . . .
H5 H 0.6441 0.2602 0.6654 0.020 Uiso 1 1 calc R U . . .
C10 C 0.5843(3) 0.1803(3) 0.31859(15) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.6501 0.1302 0.2940 0.021 Uiso 1 1 calc R U . . .
C7 C 0.8361(2) 0.1797(3) 0.55015(16) 0.0167(5) Uani 1 1 d . . . . .
H7 H 0.9084 0.1293 0.5317 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8031(2) 0.1514(3) 0.62278(16) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.8477 0.0782 0.6647 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7300(2) 0.3561(3) 0.42848(15) 0.0147(5) Uani 1 1 d . . . . .
H4 H 0.8046 0.3095 0.4054 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3949(2) 0.2535(3) 0.35133(15) 0.0177(5) Uani 1 1 d . . . . .
H8 H 0.3025 0.2602 0.3511 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8229(2) 0.6478(3) 0.40120(15) 0.0183(5) Uani 1 1 d . . . . .
H3 H 0.8960 0.6119 0.3792 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4499(3) 0.1506(3) 0.29857(16) 0.0206(5) Uani 1 1 d . . . . .
H9 H 0.4036 0.0762 0.2577 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7864(2) 0.8146(3) 0.41248(17) 0.0207(5) Uani 1 1 d . . . . .
H2 H 0.8282 0.9178 0.4000 0.025 Uiso 1 1 calc R U . . .
C1 C 0.6734(2) 0.8006(3) 0.44652(16) 0.0190(5) Uani 1 1 d . . . . .
H1 H 0.6256 0.8966 0.4610 0.023 Uiso 1 1 calc R U . . .
B1 B 0.9955(3) 0.2596(4) 0.3257(2) 0.0277(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.068(2) 3_666 ?
Cr1 N1 2.068(2) . ?
Cr1 N2 2.063(2) . ?
Cr1 N2 2.063(2) 3_666 ?
Cr1 N3 2.064(2) 3_666 ?
Cr1 N3 2.064(2) . ?
F3 B1 1.398(3) . ?
F4 B1 1.396(3) . ?
F1 B1 1.404(4) . ?
N5 N2 1.365(3) . ?
N5 C7 1.358(3) . ?
N5 C4 1.442(3) . ?
F2 B1 1.360(4) . ?
N1 N4 1.363(3) . ?
N1 C1 1.329(3) . ?
N2 C5 1.334(3) . ?
N6 N3 1.366(3) . ?
N6 C10 1.351(3) . ?
N6 C4 1.451(3) . ?
N3 C8 1.333(3) . ?
N4 C4 1.444(3) . ?
N4 C3 1.353(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.371(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.369(4) . ?
C6 H6 0.9500 . ?
C4 H4 1.0000 . ?
C8 H8 0.9500 . ?
C8 C9 1.405(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.366(4) . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.408(3) . ?
C1 H1 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
N1 Cr1 N1 180.0 . 3_666 ?
N2 Cr1 N1 85.92(8) 3_666 3_666 ?
N2 Cr1 N1 85.92(8) . . ?
N2 Cr1 N1 94.08(8) . 3_666 ?
N2 Cr1 N1 94.08(8) 3_666 . ?
N2 Cr1 N2 180.0 . 3_666 ?
N2 Cr1 N3 84.44(8) 3_666 3_666 ?
N2 Cr1 N3 84.44(8) . . ?
N2 Cr1 N3 95.56(8) . 3_666 ?
N2 Cr1 N3 95.56(8) 3_666 . ?
N3 Cr1 N1 94.21(8) . 3_666 ?
N3 Cr1 N1 94.21(8) 3_666 . ?
N3 Cr1 N1 85.79(8) 3_666 3_666 ?
N3 Cr1 N1 85.79(8) . . ?
N3 Cr1 N3 180.0 3_666 . ?
N2 N5 C4 119.17(18) . . ?
C7 N5 N2 111.6(2) . . ?
C7 N5 C4 129.0(2) . . ?
N4 N1 Cr1 117.92(15) . . ?
C1 N1 Cr1 137.27(17) . . ?
C1 N1 N4 104.80(19) . . ?
N5 N2 Cr1 117.98(15) . . ?
C5 N2 Cr1 136.75(17) . . ?
C5 N2 N5 105.17(19) . . ?
N3 N6 C4 118.52(19) . . ?
C10 N6 N3 112.0(2) . . ?
C10 N6 C4 129.1(2) . . ?
N6 N3 Cr1 118.34(15) . . ?
C8 N3 Cr1 136.90(17) . . ?
C8 N3 N6 104.61(19) . . ?
N1 N4 C4 119.16(19) . . ?
C3 N4 N1 111.7(2) . . ?
C3 N4 C4 129.1(2) . . ?
N2 C5 H5 124.6 . . ?
N2 C5 C6 110.7(2) . . ?
C6 C5 H5 124.6 . . ?
N6 C10 H10 126.6 . . ?
N6 C10 C9 106.7(2) . . ?
C9 C10 H10 126.6 . . ?
N5 C7 H7 126.6 . . ?
N5 C7 C6 106.8(2) . . ?
C6 C7 H7 126.6 . . ?
C5 C6 H6 127.1 . . ?
C7 C6 C5 105.7(2) . . ?
C7 C6 H6 127.1 . . ?
N5 C4 N6 109.99(19) . . ?
N5 C4 N4 110.5(2) . . ?
N5 C4 H4 108.6 . . ?
N6 C4 H4 108.6 . . ?
N4 C4 N6 110.54(19) . . ?
N4 C4 H4 108.6 . . ?
N3 C8 H8 124.4 . . ?
N3 C8 C9 111.1(2) . . ?
C9 C8 H8 124.4 . . ?
N4 C3 H3 126.4 . . ?
N4 C3 C2 107.1(2) . . ?
C2 C3 H3 126.4 . . ?
C10 C9 C8 105.5(2) . . ?
C10 C9 H9 127.2 . . ?
C8 C9 H9 127.2 . . ?
C3 C2 H2 127.4 . . ?
C3 C2 C1 105.1(2) . . ?
C1 C2 H2 127.4 . . ?
N1 C1 C2 111.2(2) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
F3 B1 F1 108.0(3) . . ?
F4 B1 F3 108.6(2) . . ?
F4 B1 F1 108.0(2) . . ?
F2 B1 F3 111.2(2) . . ?
F2 B1 F4 112.1(3) . . ?
F2 B1 F1 108.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N1 N4 C4 0.5(3) . . . . ?
Cr1 N1 N4 C3 -179.32(16) . . . . ?
Cr1 N1 C1 C2 179.27(19) . . . . ?
Cr1 N2 C5 C6 175.54(18) . . . . ?
Cr1 N3 C8 C9 -174.41(19) . . . . ?
N5 N2 C5 C6 -0.5(3) . . . . ?
N5 C7 C6 C5 0.2(3) . . . . ?
N1 N4 C4 N5 -61.2(3) . . . . ?
N1 N4 C4 N6 60.8(3) . . . . ?
N1 N4 C3 C2 -0.3(3) . . . . ?
N2 N5 C7 C6 -0.5(3) . . . . ?
N2 N5 C4 N6 -60.8(3) . . . . ?
N2 N5 C4 N4 61.6(3) . . . . ?
N2 C5 C6 C7 0.2(3) . . . . ?
N6 N3 C8 C9 0.9(3) . . . . ?
N6 C10 C9 C8 0.1(3) . . . . ?
N3 N6 C10 C9 0.4(3) . . . . ?
N3 N6 C4 N5 60.2(3) . . . . ?
N3 N6 C4 N4 -62.1(3) . . . . ?
N3 C8 C9 C10 -0.7(3) . . . . ?
N4 N1 C1 C2 -0.3(3) . . . . ?
N4 C3 C2 C1 0.1(3) . . . . ?
C10 N6 N3 Cr1 175.52(16) . . . . ?
C10 N6 N3 C8 -0.8(3) . . . . ?
C10 N6 C4 N5 -112.4(3) . . . . ?
C10 N6 C4 N4 125.3(3) . . . . ?
C7 N5 N2 Cr1 -176.30(15) . . . . ?
C7 N5 N2 C5 0.6(3) . . . . ?
C7 N5 C4 N6 113.5(3) . . . . ?
C7 N5 C4 N4 -124.2(2) . . . . ?
C4 N5 N2 Cr1 -1.1(3) . . . . ?
C4 N5 N2 C5 175.8(2) . . . . ?
C4 N5 C7 C6 -175.1(2) . . . . ?
C4 N6 N3 Cr1 1.8(3) . . . . ?
C4 N6 N3 C8 -174.6(2) . . . . ?
C4 N6 C10 C9 173.4(2) . . . . ?
C4 N4 C3 C2 179.9(2) . . . . ?
C3 N4 C4 N5 118.6(3) . . . . ?
C3 N4 C4 N6 -119.4(3) . . . . ?
C3 C2 C1 N1 0.1(3) . . . . ?
C1 N1 N4 C4 -179.8(2) . . . . ?
C1 N1 N4 C3 0.3(3) . . . . ?


_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_crtpmclo4_360k
_database_code_depnum_ccdc_archive 'CCDC 2385016'
loop_
_audit_author_name
_audit_author_address
'Shihao Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cr N12, 2(Cl O4)'
_chemical_formula_sum            'C20 H20 Cl2 Cr N12 O8'
_chemical_formula_weight         679.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   10.6790(15)
_cell_length_b                   8.0181(15)
_cell_length_c                   17.243(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.897(8)
_cell_angle_gamma                90
_cell_volume                     1449.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    360.07
_cell_measurement_theta_max      25.069
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1536 before and 0.0997 after correction.
The Ratio of minimum to maximum transmission is 0.5487.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9006
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.818
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      360.07
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2073
_reflns_number_total             3070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.048
_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)+(0.1382P)²+0.1416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl2-O00A \\sim Cl2-O4 \\sim Cl2-O00K \\sim Cl2-O5
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O2 \\sim Cl1-O1 \\sim Cl1-O00A
 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) O00K(0.5) O1(0.5) O5(0.5) Cl2(0.5) O2(0.5) O3(0.5) O4(0.5)
4.a Ternary CH refined with riding coordinates:
 C007(H007)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C8(H8), C4(H4), C5(H5), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.5000 0.5000 0.0541(3) Uani 1 2 d S . P . .
Cl1 Cl 0.9848(7) 0.2087(9) 0.3105(4) 0.0730(13) Uani 0.5 1 d D . P A 2
N5 N 0.7473(3) 0.3046(4) 0.50586(18) 0.0632(8) Uani 1 1 d . . . . .
N6 N 0.6127(3) 0.3004(4) 0.37984(18) 0.0636(8) Uani 1 1 d . . . . .
N3 N 0.4990(3) 0.3392(4) 0.39954(19) 0.0711(9) Uani 1 1 d . . . . .
N4 N 0.7339(3) 0.5424(4) 0.4229(2) 0.0674(8) Uani 1 1 d . . . . .
C007 C 0.7295(3) 0.3643(5) 0.4257(2) 0.0597(9) Uani 1 1 d . . . . .
H007 H 0.8000 0.3214 0.4024 0.072 Uiso 1 1 calc R U . . .
N2 N 0.6619(3) 0.3470(4) 0.55222(19) 0.0721(9) Uani 1 1 d . . . . .
N1 N 0.6462(3) 0.6354(4) 0.4504(2) 0.0763(9) Uani 1 1 d . . . . .
O00A O 0.8970(4) 0.3336(6) 0.2864(3) 0.1340(15) Uani 1 1 d D . . . .
C6 C 0.8363(4) 0.2001(5) 0.5439(3) 0.0823(12) Uani 1 1 d . . . . .
H6 H 0.9036 0.1535 0.5241 0.099 Uiso 1 1 calc R U . . .
C7 C 0.4145(4) 0.2496(6) 0.3524(3) 0.0833(12) Uani 1 1 d . . . . .
H7 H 0.3276 0.2498 0.3530 0.100 Uiso 1 1 calc R U . . .
C9 C 0.5970(4) 0.1878(5) 0.3203(2) 0.0769(11) Uani 1 1 d . . . . .
H9 H 0.6608 0.1422 0.2968 0.092 Uiso 1 1 calc R U . . .
C8 C 0.4712(4) 0.1543(6) 0.3014(3) 0.0911(13) Uani 1 1 d . . . . .
H8 H 0.4308 0.0822 0.2623 0.109 Uiso 1 1 calc R U . . .
C3 C 0.8210(4) 0.6393(6) 0.3973(3) 0.0832(12) Uani 1 1 d . . . . .
H3 H 0.887(4) 0.584(7) 0.381(3) 0.100 Uiso 1 1 d . U . . .
C4 C 0.7013(5) 0.2683(6) 0.6189(3) 0.0882(13) Uani 1 1 d . . . . .
H4 H 0.6614 0.2745 0.6623 0.106 Uiso 1 1 calc R U . . .
C5 C 0.8089(6) 0.1755(7) 0.6171(3) 0.1011(16) Uani 1 1 d . . . . .
H5 H 0.8537 0.1096 0.6573 0.121 Uiso 1 1 calc R U . . .
C1 C 0.6805(5) 0.7896(6) 0.4399(3) 0.0931(14) Uani 1 1 d . . . . .
H1 H 0.6368 0.8826 0.4530 0.112 Uiso 1 1 calc R U . . .
C2 C 0.7876(5) 0.7981(6) 0.4074(3) 0.1000(15) Uani 1 1 d . . . . .
H2 H 0.8288 0.8939 0.3949 0.120 Uiso 1 1 calc R U . . .
O00K O 1.0802(13) 0.3672(15) 0.3703(10) 0.189(6) Uani 0.5 1 d D . P A 1
O1 O 0.991(2) 0.163(3) 0.3894(7) 0.152(7) Uani 0.5 1 d D . P A 2
O5 O 1.0732(18) 0.162(2) 0.2768(10) 0.158(8) Uani 0.5 1 d D . P A 1
Cl2 Cl 1.0064(7) 0.2456(10) 0.3290(4) 0.0851(19) Uani 0.5 1 d D . P A 1
O2 O 0.9436(19) 0.0782(15) 0.2619(9) 0.232(8) Uani 0.5 1 d D . P A 2
O3 O 1.1043(11) 0.252(3) 0.3037(13) 0.179(9) Uani 0.5 1 d D . P A 2
O4 O 0.9608(16) 0.1311(18) 0.3772(10) 0.130(6) Uani 0.5 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N3 2.158(3) . ?
Cr1 N3 2.158(3) 3_666 ?
Cr1 N2 2.172(3) 3_666 ?
Cr1 N2 2.172(3) . ?
Cr1 N1 2.203(3) 3_666 ?
Cr1 N1 2.203(3) . ?
Cl1 O00A 1.381(9) . ?
Cl1 O1 1.399(10) . ?
Cl1 O2 1.360(11) . ?
Cl1 O3 1.349(11) . ?
N5 C007 1.441(5) . ?
N5 N2 1.365(4) . ?
N5 C6 1.341(5) . ?
N6 N3 1.357(4) . ?
N6 C007 1.439(5) . ?
N6 C9 1.354(5) . ?
N3 C7 1.309(5) . ?
N4 C007 1.430(5) . ?
N4 N1 1.352(4) . ?
N4 C3 1.349(5) . ?
C007 H007 0.9800 . ?
N2 C4 1.310(5) . ?
N1 C1 1.311(6) . ?
O00A Cl2 1.442(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.363(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.348(6) . ?
C8 H8 0.9300 . ?
C3 H3 0.92(5) . ?
C3 C2 1.342(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.367(7) . ?
C2 H2 0.9300 . ?
O00K Cl2 1.367(11) . ?
O5 Cl2 1.418(10) . ?
Cl2 O4 1.386(11) . ?

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 Cr1 N3 180.0 . 3_666 ?
N3 Cr1 N2 82.99(12) 3_666 3_666 ?
N3 Cr1 N2 97.01(12) 3_666 . ?
N3 Cr1 N2 97.01(12) . 3_666 ?
N3 Cr1 N2 82.99(12) . . ?
N3 Cr1 N1 83.06(13) 3_666 3_666 ?
N3 Cr1 N1 96.94(13) 3_666 . ?
N3 Cr1 N1 83.06(13) . . ?
N3 Cr1 N1 96.94(13) . 3_666 ?
N2 Cr1 N2 180.00(15) 3_666 . ?
N2 Cr1 N1 97.32(12) . 3_666 ?
N2 Cr1 N1 82.68(12) . . ?
N2 Cr1 N1 97.32(12) 3_666 . ?
N2 Cr1 N1 82.68(12) 3_666 3_666 ?
N1 Cr1 N1 180.00(17) 3_666 . ?
O00A Cl1 O1 113.0(10) . . ?
O2 Cl1 O00A 104.5(8) . . ?
O2 Cl1 O1 110.2(12) . . ?
O3 Cl1 O00A 112.7(11) . . ?
O3 Cl1 O1 106.2(13) . . ?
O3 Cl1 O2 110.3(12) . . ?
N2 N5 C007 119.8(3) . . ?
C6 N5 C007 129.0(3) . . ?
C6 N5 N2 111.1(3) . . ?
N3 N6 C007 120.3(3) . . ?
C9 N6 N3 110.8(3) . . ?
C9 N6 C007 128.6(3) . . ?
N6 N3 Cr1 118.0(2) . . ?
C7 N3 Cr1 136.4(3) . . ?
C7 N3 N6 105.2(3) . . ?
N1 N4 C007 120.6(3) . . ?
C3 N4 C007 128.0(3) . . ?
C3 N4 N1 111.3(4) . . ?
N5 C007 H007 107.7 . . ?
N6 C007 N5 110.7(3) . . ?
N6 C007 H007 107.7 . . ?
N4 C007 N5 111.4(3) . . ?
N4 C007 N6 111.6(3) . . ?
N4 C007 H007 107.7 . . ?
N5 N2 Cr1 117.8(2) . . ?
C4 N2 Cr1 137.3(3) . . ?
C4 N2 N5 104.8(3) . . ?
N4 N1 Cr1 116.9(3) . . ?
C1 N1 Cr1 139.1(3) . . ?
C1 N1 N4 104.0(4) . . ?
N5 C6 H6 126.7 . . ?
N5 C6 C5 106.7(4) . . ?
C5 C6 H6 126.7 . . ?
N3 C7 H7 124.4 . . ?
N3 C7 C8 111.3(4) . . ?
C8 C7 H7 124.4 . . ?
N6 C9 H9 126.6 . . ?
C8 C9 N6 106.8(4) . . ?
C8 C9 H9 126.6 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.8(4) . . ?
C9 C8 H8 127.1 . . ?
N4 C3 H3 116(3) . . ?
C2 C3 N4 106.7(4) . . ?
C2 C3 H3 137(3) . . ?
N2 C4 H4 124.1 . . ?
N2 C4 C5 111.8(4) . . ?
C5 C4 H4 124.1 . . ?
C6 C5 C4 105.7(4) . . ?
C6 C5 H5 127.2 . . ?
C4 C5 H5 127.2 . . ?
N1 C1 H1 123.8 . . ?
N1 C1 C2 112.4(4) . . ?
C2 C1 H1 123.8 . . ?
C3 C2 C1 105.6(4) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
O00K Cl2 O00A 104.4(8) . . ?
O00K Cl2 O5 111.0(11) . . ?
O00K Cl2 O4 113.2(11) . . ?
O5 Cl2 O00A 111.4(10) . . ?
O4 Cl2 O00A 106.7(9) . . ?
O4 Cl2 O5 110.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N3 C7 C8 -173.5(3) . . . . ?
Cr1 N2 C4 C5 174.3(4) . . . . ?
Cr1 N1 C1 C2 177.1(4) . . . . ?
N5 N2 C4 C5 -0.4(6) . . . . ?
N5 C6 C5 C4 0.4(6) . . . . ?
N6 N3 C7 C8 -0.8(5) . . . . ?
N6 C9 C8 C7 -0.6(5) . . . . ?
N3 N6 C007 N5 62.0(4) . . . . ?
N3 N6 C007 N4 -62.6(4) . . . . ?
N3 N6 C9 C8 0.1(5) . . . . ?
N3 C7 C8 C9 0.9(6) . . . . ?
N4 N1 C1 C2 -0.6(6) . . . . ?
N4 C3 C2 C1 0.5(6) . . . . ?
C007 N5 N2 Cr1 1.3(4) . . . . ?
C007 N5 N2 C4 177.3(4) . . . . ?
C007 N5 C6 C5 -176.9(4) . . . . ?
C007 N6 N3 Cr1 0.6(4) . . . . ?
C007 N6 N3 C7 -173.7(4) . . . . ?
C007 N6 C9 C8 173.6(4) . . . . ?
C007 N4 N1 Cr1 0.6(5) . . . . ?
C007 N4 N1 C1 179.0(4) . . . . ?
C007 N4 C3 C2 -178.7(4) . . . . ?
N2 N5 C007 N6 -62.8(4) . . . . ?
N2 N5 C007 N4 61.9(4) . . . . ?
N2 N5 C6 C5 -0.7(5) . . . . ?
N2 C4 C5 C6 0.0(6) . . . . ?
N1 N4 C007 N5 -63.0(4) . . . . ?
N1 N4 C007 N6 61.3(4) . . . . ?
N1 N4 C3 C2 -0.9(5) . . . . ?
N1 C1 C2 C3 0.1(7) . . . . ?
C6 N5 C007 N6 113.0(4) . . . . ?
C6 N5 C007 N4 -122.2(4) . . . . ?
C6 N5 N2 Cr1 -175.3(3) . . . . ?
C6 N5 N2 C4 0.7(5) . . . . ?
C9 N6 N3 Cr1 174.7(3) . . . . ?
C9 N6 N3 C7 0.4(5) . . . . ?
C9 N6 C007 N5 -110.9(4) . . . . ?
C9 N6 C007 N4 124.4(4) . . . . ?
C3 N4 C007 N5 114.7(4) . . . . ?
C3 N4 C007 N6 -121.1(4) . . . . ?
C3 N4 N1 Cr1 -177.4(3) . . . . ?
C3 N4 N1 C1 1.0(5) . . . . ?


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

data_crtpmclo4_100k
_database_code_depnum_ccdc_archive 'CCDC 2385015'
loop_
_audit_author_name
_audit_author_address
'Shihao Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cr N12, 2(Cl O4)'
_chemical_formula_sum            'C20 H20 Cl2 Cr N12 O8'
_chemical_formula_weight         679.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   10.3906(6)
_cell_length_b                   7.7653(5)
_cell_length_c                   17.2161(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.759(3)
_cell_angle_gamma                90
_cell_volume                     1343.27(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7453
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.529
_cell_measurement_theta_min      2.447
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.8856.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8881
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.447
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2667
_reflns_number_total             3071
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.063
_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)+(0.0286P)²+1.6701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C5(H5), C6(H6), C8(H8), C10(H10), C2(H2), C9(H9), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.5000 0.5000 0.01035(12) Uani 1 2 d S . P . .
Cl1 Cl 0.98650(5) 0.26430(7) 0.32389(3) 0.01958(14) Uani 1 1 d . . . . .
O3 O 0.96106(15) 0.1436(2) 0.38243(10) 0.0224(3) Uani 1 1 d . . . . .
O4 O 0.86424(15) 0.3511(2) 0.28575(9) 0.0239(4) Uani 1 1 d . . . . .
N4 N 0.73053(16) 0.5477(2) 0.43047(10) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.65544(15) 0.3400(2) 0.55423(10) 0.0133(3) Uani 1 1 d . . . . .
N5 N 0.74582(15) 0.2978(2) 0.51211(10) 0.0133(3) Uani 1 1 d . . . . .
N1 N 0.63922(15) 0.6377(2) 0.45867(10) 0.0136(3) Uani 1 1 d . . . . .
N6 N 0.60091(16) 0.2998(2) 0.38117(10) 0.0134(3) Uani 1 1 d . . . . .
N3 N 0.48609(15) 0.3432(2) 0.40115(10) 0.0135(3) Uani 1 1 d . . . . .
O1 O 1.08233(17) 0.3898(2) 0.36502(13) 0.0397(5) Uani 1 1 d . . . . .
O2 O 1.0379(2) 0.1754(3) 0.26569(12) 0.0422(5) Uani 1 1 d . . . . .
C4 C 0.72643(18) 0.3617(3) 0.43102(12) 0.0138(4) Uani 1 1 d . . . . .
H4 H 0.8000 0.3169 0.4088 0.017 Uiso 1 1 calc R U . . .
C1 C 0.6688(2) 0.8025(3) 0.45039(13) 0.0165(4) Uani 1 1 d . . . . .
H1 H 0.6219 0.8969 0.4651 0.020 Uiso 1 1 calc R U . . .
C7 C 0.83703(19) 0.1836(3) 0.55262(12) 0.0158(4) Uani 1 1 d . . . . .
H7 H 0.9085 0.1352 0.5349 0.019 Uiso 1 1 calc R U . . .
C5 C 0.6934(2) 0.2514(3) 0.62262(12) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.6496 0.2554 0.6648 0.019 Uiso 1 1 calc R U . . .
C6 C 0.8066(2) 0.1514(3) 0.62402(13) 0.0189(4) Uani 1 1 d . . . . .
H6 H 0.8523 0.0771 0.6658 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3909(2) 0.2531(3) 0.35083(12) 0.0166(4) Uani 1 1 d . . . . .
H8 H 0.2992 0.2577 0.3498 0.020 Uiso 1 1 calc R U . . .
C10 C 0.5788(2) 0.1838(3) 0.32046(12) 0.0164(4) Uani 1 1 d . . . . .
H10 H 0.6436 0.1349 0.2969 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7779(2) 0.8188(3) 0.41714(13) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.8178 0.9224 0.4054 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4445(2) 0.1505(3) 0.29952(13) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.3977 0.0742 0.2589 0.023 Uiso 1 1 calc R U . . .
C3 C 0.81500(19) 0.6535(3) 0.40518(12) 0.0168(4) Uani 1 1 d . . . . .
H3 H 0.8864 0.6197 0.3833 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N2 2.0627(16) . ?
Cr1 N2 2.0628(16) 3_666 ?
Cr1 N1 2.0657(16) 3_666 ?
Cr1 N1 2.0657(16) . ?
Cr1 N3 2.0673(17) 3_666 ?
Cr1 N3 2.0673(17) . ?
Cl1 O3 1.4490(15) . ?
Cl1 O4 1.4402(15) . ?
Cl1 O1 1.4435(19) . ?
Cl1 O2 1.4273(17) . ?
N4 N1 1.363(2) . ?
N4 C4 1.446(2) . ?
N4 C3 1.353(2) . ?
N2 N5 1.365(2) . ?
N2 C5 1.334(3) . ?
N5 C4 1.446(3) . ?
N5 C7 1.354(3) . ?
N1 C1 1.332(3) . ?
N6 N3 1.365(2) . ?
N6 C4 1.449(2) . ?
N6 C10 1.354(3) . ?
N3 C8 1.335(3) . ?
C4 H4 1.0000 . ?
C1 H1 0.9500 . ?
C1 C2 1.400(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.368(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(3) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.405(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C9 H9 0.9500 . ?
C3 H3 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
N2 Cr1 N2 180.0 . 3_666 ?
N2 Cr1 N1 93.93(6) 3_666 . ?
N2 Cr1 N1 86.07(6) 3_666 3_666 ?
N2 Cr1 N1 86.07(6) . . ?
N2 Cr1 N1 93.93(6) . 3_666 ?
N2 Cr1 N3 84.28(6) 3_666 3_666 ?
N2 Cr1 N3 95.72(6) 3_666 . ?
N2 Cr1 N3 84.28(6) . . ?
N2 Cr1 N3 95.72(6) . 3_666 ?
N1 Cr1 N1 180.0 . 3_666 ?
N1 Cr1 N3 94.03(6) . 3_666 ?
N1 Cr1 N3 94.03(6) 3_666 . ?
N1 Cr1 N3 85.96(6) . . ?
N1 Cr1 N3 85.97(6) 3_666 3_666 ?
N3 Cr1 N3 180.0 3_666 . ?
O4 Cl1 O3 108.89(9) . . ?
O4 Cl1 O1 109.01(11) . . ?
O1 Cl1 O3 108.71(11) . . ?
O2 Cl1 O3 110.04(10) . . ?
O2 Cl1 O4 110.50(11) . . ?
O2 Cl1 O1 109.65(13) . . ?
N1 N4 C4 119.05(15) . . ?
C3 N4 N1 111.77(16) . . ?
C3 N4 C4 129.18(17) . . ?
N5 N2 Cr1 118.02(12) . . ?
C5 N2 Cr1 137.02(13) . . ?
C5 N2 N5 104.86(16) . . ?
N2 N5 C4 119.01(15) . . ?
C7 N5 N2 111.70(16) . . ?
C7 N5 C4 128.95(16) . . ?
N4 N1 Cr1 117.98(12) . . ?
C1 N1 Cr1 137.31(13) . . ?
C1 N1 N4 104.70(16) . . ?
N3 N6 C4 118.78(15) . . ?
C10 N6 N3 111.78(16) . . ?
C10 N6 C4 128.92(16) . . ?
N6 N3 Cr1 118.06(12) . . ?
C8 N3 Cr1 136.72(13) . . ?
C8 N3 N6 104.91(16) . . ?
N4 C4 N5 110.61(16) . . ?
N4 C4 N6 110.55(16) . . ?
N4 C4 H4 108.6 . . ?
N5 C4 N6 109.95(15) . . ?
N5 C4 H4 108.6 . . ?
N6 C4 H4 108.6 . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.31(18) . . ?
C2 C1 H1 124.3 . . ?
N5 C7 H7 126.6 . . ?
N5 C7 C6 106.89(17) . . ?
C6 C7 H7 126.6 . . ?
N2 C5 H5 124.5 . . ?
N2 C5 C6 110.99(18) . . ?
C6 C5 H5 124.5 . . ?
C7 C6 C5 105.56(18) . . ?
C7 C6 H6 127.2 . . ?
C5 C6 H6 127.2 . . ?
N3 C8 H8 124.5 . . ?
N3 C8 C9 111.02(18) . . ?
C9 C8 H8 124.5 . . ?
N6 C10 H10 126.6 . . ?
N6 C10 C9 106.82(17) . . ?
C9 C10 H10 126.6 . . ?
C1 C2 H2 127.3 . . ?
C3 C2 C1 105.37(18) . . ?
C3 C2 H2 127.3 . . ?
C8 C9 H9 127.3 . . ?
C10 C9 C8 105.46(18) . . ?
C10 C9 H9 127.3 . . ?
N4 C3 C2 106.85(17) . . ?
N4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N2 N5 C4 -2.1(2) . . . . ?
Cr1 N2 N5 C7 -175.96(13) . . . . ?
Cr1 N2 C5 C6 175.23(15) . . . . ?
Cr1 N1 C1 C2 -179.69(15) . . . . ?
Cr1 N3 C8 C9 -172.34(15) . . . . ?
N4 N1 C1 C2 0.1(2) . . . . ?
N2 N5 C4 N4 62.2(2) . . . . ?
N2 N5 C4 N6 -60.2(2) . . . . ?
N2 N5 C7 C6 -0.7(2) . . . . ?
N2 C5 C6 C7 0.2(2) . . . . ?
N5 N2 C5 C6 -0.6(2) . . . . ?
N5 C7 C6 C5 0.3(2) . . . . ?
N1 N4 C4 N5 -60.7(2) . . . . ?
N1 N4 C4 N6 61.3(2) . . . . ?
N1 N4 C3 C2 0.0(2) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N6 N3 C8 C9 0.8(2) . . . . ?
N6 C10 C9 C8 0.2(2) . . . . ?
N3 N6 C4 N4 -62.0(2) . . . . ?
N3 N6 C4 N5 60.4(2) . . . . ?
N3 N6 C10 C9 0.3(2) . . . . ?
N3 C8 C9 C10 -0.6(2) . . . . ?
C4 N4 N1 Cr1 -0.3(2) . . . . ?
C4 N4 N1 C1 179.92(17) . . . . ?
C4 N4 C3 C2 -180.0(2) . . . . ?
C4 N5 C7 C6 -173.88(19) . . . . ?
C4 N6 N3 Cr1 1.5(2) . . . . ?
C4 N6 N3 C8 -173.14(17) . . . . ?
C4 N6 C10 C9 171.80(19) . . . . ?
C1 C2 C3 N4 0.1(2) . . . . ?
C7 N5 C4 N4 -125.1(2) . . . . ?
C7 N5 C4 N6 112.5(2) . . . . ?
C5 N2 N5 C4 174.77(17) . . . . ?
C5 N2 N5 C7 0.9(2) . . . . ?
C10 N6 N3 Cr1 173.98(13) . . . . ?
C10 N6 N3 C8 -0.7(2) . . . . ?
C10 N6 C4 N4 127.0(2) . . . . ?
C10 N6 C4 N5 -110.6(2) . . . . ?
C3 N4 N1 Cr1 179.78(13) . . . . ?
C3 N4 N1 C1 0.0(2) . . . . ?
C3 N4 C4 N5 119.2(2) . . . . ?
C3 N4 C4 N6 -118.7(2) . . . . ?


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

data_crtpmstar_clo4_100k
_database_code_depnum_ccdc_archive 'CCDC 2385019'
loop_
_audit_author_name
_audit_author_address
'Shihao Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cr N12, 2(Cl O4)'
_chemical_formula_sum            'C32 H44 Cl2 Cr N12 O8'
_chemical_formula_weight         847.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   8.3193(10)
_cell_length_b                   10.3877(15)
_cell_length_c                   21.848(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.530(4)
_cell_angle_gamma                90
_cell_volume                     1856.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7594
_cell_measurement_temperature    101.75
_cell_measurement_theta_max      25.371
_cell_measurement_theta_min      2.178
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8561.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12743
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.416
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      101.75
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2888
_reflns_number_total             3274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.137
_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)+(0.0200P)²+3.4330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C3(H3)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C),
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.5000 0.5000 0.01094(16) Uani 1 2 d S . P . .
Cl1 Cl 0.55871(8) 0.58935(6) 0.22387(3) 0.01706(17) Uani 1 1 d . . . . .
N5 N 0.2692(3) 0.6201(2) 0.39017(10) 0.0122(5) Uani 1 1 d . . . . .
N4 N 0.5090(3) 0.7524(2) 0.41118(10) 0.0133(5) Uani 1 1 d . . . . .
N6 N 0.3187(3) 0.7556(2) 0.48017(10) 0.0120(5) Uani 1 1 d . . . . .
O3 O 0.7097(3) 0.5275(2) 0.24972(11) 0.0337(6) Uani 1 1 d . . . . .
N3 N 0.3643(3) 0.6600(2) 0.52377(10) 0.0139(5) Uani 1 1 d . . . . .
N2 N 0.3185(3) 0.5043(2) 0.41844(10) 0.0147(5) Uani 1 1 d . . . . .
N1 N 0.6196(3) 0.6700(2) 0.44455(10) 0.0144(5) Uani 1 1 d . . . . .
O1 O 0.5899(3) 0.7197(2) 0.20821(12) 0.0405(6) Uani 1 1 d . . . . .
O2 O 0.4514(3) 0.5876(3) 0.26736(12) 0.0503(8) Uani 1 1 d . . . . .
O4 O 0.4871(4) 0.5234(2) 0.16748(12) 0.0465(7) Uani 1 1 d . . . . .
C10 C 0.1496(3) 0.6028(3) 0.33892(12) 0.0138(6) Uani 1 1 d . . . . .
C8 C 0.2255(3) 0.4152(3) 0.38404(13) 0.0170(6) Uani 1 1 d . . . . .
C15 C 0.2574(3) 0.8599(3) 0.50589(13) 0.0156(6) Uani 1 1 d . . . . .
C6 C 0.3397(3) 0.7399(2) 0.41610(12) 0.0117(5) Uani 1 1 d . . . . .
H6 H 0.2788 0.8114 0.3914 0.014 Uiso 1 1 calc R U . . .
C4 C 0.5785(3) 0.8330(3) 0.37403(12) 0.0154(6) Uani 1 1 d . . . . .
C9 C 0.1198(3) 0.4733(3) 0.33480(13) 0.0171(6) Uani 1 1 d . . . . .
H9 H 0.0419 0.4308 0.3042 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7614(3) 0.7016(3) 0.42874(14) 0.0183(6) Uani 1 1 d . . . . .
C14 C 0.2587(3) 0.8292(3) 0.56717(13) 0.0194(6) Uani 1 1 d . . . . .
H14 H 0.2217 0.8820 0.5973 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7416(3) 0.8026(3) 0.38516(13) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.8247 0.8420 0.3670 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3249(3) 0.7051(3) 0.57668(13) 0.0163(6) Uani 1 1 d . . . . .
C11 C 0.0795(3) 0.7097(3) 0.29615(13) 0.0192(6) Uani 1 1 d . . . . .
H11A H 0.0720 0.7880 0.3205 0.029 Uiso 1 1 calc R U . . .
H11B H -0.0298 0.6853 0.2743 0.029 Uiso 1 1 calc R U . . .
H11C H 0.1504 0.7255 0.2657 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4830(4) 0.9302(3) 0.33180(14) 0.0234(7) Uani 1 1 d . . . . .
H5A H 0.3978 0.8864 0.3022 0.035 Uiso 1 1 calc R U . . .
H5B H 0.5563 0.9763 0.3090 0.035 Uiso 1 1 calc R U . . .
H5C H 0.4322 0.9915 0.3565 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3545(4) 0.6278(3) 0.63509(14) 0.0261(7) Uani 1 1 d . . . . .
H12A H 0.3728 0.5376 0.6252 0.039 Uiso 1 1 calc R U . . .
H12B H 0.2591 0.6339 0.6554 0.039 Uiso 1 1 calc R U . . .
H12C H 0.4510 0.6612 0.6631 0.039 Uiso 1 1 calc R U . . .
C1 C 0.9115(3) 0.6299(3) 0.45806(16) 0.0285(7) Uani 1 1 d . . . . .
H1A H 0.8833 0.5672 0.4879 0.043 Uiso 1 1 calc R U . . .
H1B H 0.9925 0.6907 0.4798 0.043 Uiso 1 1 calc R U . . .
H1C H 0.9573 0.5849 0.4257 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2426(4) 0.2747(3) 0.39935(14) 0.0246(7) Uani 1 1 d . . . . .
H7A H 0.2873 0.2298 0.3667 0.037 Uiso 1 1 calc R U . . .
H7B H 0.1351 0.2388 0.4020 0.037 Uiso 1 1 calc R U . . .
H7C H 0.3165 0.2634 0.4394 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2045(4) 0.9795(3) 0.47012(15) 0.0292(7) Uani 1 1 d . . . . .
H16A H 0.2949 1.0124 0.4515 0.044 Uiso 1 1 calc R U . . .
H16B H 0.1730 1.0445 0.4982 0.044 Uiso 1 1 calc R U . . .
H16C H 0.1109 0.9602 0.4372 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N3 2.126(2) . ?
Cr1 N3 2.126(2) 3_666 ?
Cr1 N2 2.115(2) . ?
Cr1 N2 2.115(2) 3_666 ?
Cr1 N1 2.453(2) . ?
Cl1 O3 1.432(2) . ?
Cl1 O1 1.432(2) . ?
Cl1 O2 1.418(2) . ?
Cl1 O4 1.440(2) . ?
N5 N2 1.380(3) . ?
N5 C10 1.367(3) . ?
N5 C6 1.447(3) . ?
N4 N1 1.366(3) . ?
N4 C6 1.438(3) . ?
N4 C4 1.366(3) . ?
N6 N3 1.381(3) . ?
N6 C15 1.361(3) . ?
N6 C6 1.451(3) . ?
N3 C13 1.342(3) . ?
N2 C8 1.344(4) . ?
N1 C2 1.330(3) . ?
C10 C9 1.368(4) . ?
C10 C11 1.499(4) . ?
C8 C9 1.396(4) . ?
C8 C7 1.499(4) . ?
C15 C14 1.374(4) . ?
C15 C16 1.491(4) . ?
C6 H6 1.0000 . ?
C4 C3 1.371(4) . ?
C4 C5 1.494(4) . ?
C9 H9 0.9500 . ?
C2 C3 1.407(4) . ?
C2 C1 1.494(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.403(4) . ?
C3 H3 0.9500 . ?
C13 C12 1.489(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cr1 N3 180.0 . 3_666 ?
N3 Cr1 N1 99.24(8) 3_666 . ?
N3 Cr1 N1 80.75(8) . . ?
N2 Cr1 N3 81.96(8) . . ?
N2 Cr1 N3 98.04(8) . 3_666 ?
N2 Cr1 N3 98.04(8) 3_666 . ?
N2 Cr1 N3 81.96(8) 3_666 3_666 ?
N2 Cr1 N2 180.0 3_666 . ?
N2 Cr1 N1 98.04(8) 3_666 . ?
N2 Cr1 N1 81.96(8) . . ?
O3 Cl1 O1 109.55(14) . . ?
O3 Cl1 O4 108.66(15) . . ?
O1 Cl1 O4 108.06(15) . . ?
O2 Cl1 O3 110.13(14) . . ?
O2 Cl1 O1 109.65(17) . . ?
O2 Cl1 O4 110.74(18) . . ?
N2 N5 C6 120.6(2) . . ?
C10 N5 N2 111.4(2) . . ?
C10 N5 C6 128.0(2) . . ?
N1 N4 C6 118.5(2) . . ?
C4 N4 N1 112.6(2) . . ?
C4 N4 C6 128.8(2) . . ?
N3 N6 C6 121.2(2) . . ?
C15 N6 N3 111.3(2) . . ?
C15 N6 C6 127.4(2) . . ?
N6 N3 Cr1 119.02(15) . . ?
C13 N3 Cr1 135.00(18) . . ?
C13 N3 N6 105.3(2) . . ?
N5 N2 Cr1 120.23(16) . . ?
C8 N2 Cr1 134.89(18) . . ?
C8 N2 N5 104.8(2) . . ?
N4 N1 Cr1 114.87(15) . . ?
C2 N1 Cr1 139.91(18) . . ?
C2 N1 N4 104.5(2) . . ?
N5 C10 C9 106.2(2) . . ?
N5 C10 C11 123.7(2) . . ?
C9 C10 C11 130.0(2) . . ?
N2 C8 C9 110.5(2) . . ?
N2 C8 C7 121.6(2) . . ?
C9 C8 C7 127.8(3) . . ?
N6 C15 C14 106.3(2) . . ?
N6 C15 C16 122.9(2) . . ?
C14 C15 C16 130.7(3) . . ?
N5 C6 N6 111.3(2) . . ?
N5 C6 H6 107.4 . . ?
N4 C6 N5 112.4(2) . . ?
N4 C6 N6 110.8(2) . . ?
N4 C6 H6 107.4 . . ?
N6 C6 H6 107.4 . . ?
N4 C4 C3 105.4(2) . . ?
N4 C4 C5 123.1(2) . . ?
C3 C4 C5 131.5(2) . . ?
C10 C9 C8 107.1(2) . . ?
C10 C9 H9 126.5 . . ?
C8 C9 H9 126.5 . . ?
N1 C2 C3 111.1(2) . . ?
N1 C2 C1 118.5(3) . . ?
C3 C2 C1 130.4(2) . . ?
C15 C14 H14 126.6 . . ?
C15 C14 C13 106.9(2) . . ?
C13 C14 H14 126.6 . . ?
C4 C3 C2 106.4(2) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N3 C13 C14 110.1(2) . . ?
N3 C13 C12 121.5(2) . . ?
C14 C13 C12 128.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N3 C13 C14 168.6(2) . . . . ?
Cr1 N3 C13 C12 -10.6(4) . . . . ?
Cr1 N2 C8 C9 178.14(19) . . . . ?
Cr1 N2 C8 C7 -2.6(4) . . . . ?
Cr1 N1 C2 C3 168.3(2) . . . . ?
Cr1 N1 C2 C1 -12.0(5) . . . . ?
N5 N2 C8 C9 0.2(3) . . . . ?
N5 N2 C8 C7 179.5(3) . . . . ?
N5 C10 C9 C8 -0.7(3) . . . . ?
N4 N1 C2 C3 -0.5(3) . . . . ?
N4 N1 C2 C1 179.2(3) . . . . ?
N4 C4 C3 C2 0.9(3) . . . . ?
N6 N3 C13 C14 -1.4(3) . . . . ?
N6 N3 C13 C12 179.5(2) . . . . ?
N6 C15 C14 C13 1.0(3) . . . . ?
N3 N6 C15 C14 -1.9(3) . . . . ?
N3 N6 C15 C16 177.6(3) . . . . ?
N3 N6 C6 N5 51.5(3) . . . . ?
N3 N6 C6 N4 -74.3(3) . . . . ?
N2 N5 C10 C9 0.9(3) . . . . ?
N2 N5 C10 C11 -175.7(2) . . . . ?
N2 N5 C6 N4 68.1(3) . . . . ?
N2 N5 C6 N6 -56.8(3) . . . . ?
N2 C8 C9 C10 0.3(3) . . . . ?
N1 N4 C6 N5 -66.3(3) . . . . ?
N1 N4 C6 N6 58.9(3) . . . . ?
N1 N4 C4 C3 -1.3(3) . . . . ?
N1 N4 C4 C5 178.5(2) . . . . ?
N1 C2 C3 C4 -0.2(3) . . . . ?
C10 N5 N2 Cr1 -179.00(16) . . . . ?
C10 N5 N2 C8 -0.7(3) . . . . ?
C10 N5 C6 N4 -113.7(3) . . . . ?
C10 N5 C6 N6 121.5(3) . . . . ?
C15 N6 N3 Cr1 -169.83(17) . . . . ?
C15 N6 N3 C13 2.1(3) . . . . ?
C15 N6 C6 N5 -129.4(3) . . . . ?
C15 N6 C6 N4 104.8(3) . . . . ?
C15 C14 C13 N3 0.3(3) . . . . ?
C15 C14 C13 C12 179.3(3) . . . . ?
C6 N5 N2 Cr1 -0.5(3) . . . . ?
C6 N5 N2 C8 177.8(2) . . . . ?
C6 N5 C10 C9 -177.4(2) . . . . ?
C6 N5 C10 C11 5.9(4) . . . . ?
C6 N4 N1 Cr1 5.6(3) . . . . ?
C6 N4 N1 C2 177.7(2) . . . . ?
C6 N4 C4 C3 -177.4(3) . . . . ?
C6 N4 C4 C5 2.5(4) . . . . ?
C6 N6 N3 Cr1 9.4(3) . . . . ?
C6 N6 N3 C13 -178.7(2) . . . . ?
C6 N6 C15 C14 179.0(2) . . . . ?
C6 N6 C15 C16 -1.6(4) . . . . ?
C4 N4 N1 Cr1 -170.92(17) . . . . ?
C4 N4 N1 C2 1.2(3) . . . . ?
C4 N4 C6 N5 109.5(3) . . . . ?
C4 N4 C6 N6 -125.3(3) . . . . ?
C11 C10 C9 C8 175.7(3) . . . . ?
C5 C4 C3 C2 -178.9(3) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C7 C8 C9 C10 -178.9(3) . . . . ?
C16 C15 C14 C13 -178.5(3) . . . . ?


_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_crtpmstar_bf4_298k
_database_code_depnum_ccdc_archive 'CCDC 2385018'
loop_
_audit_author_name
_audit_author_address
'Shihao Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cr N12, 2(B F4)'
_chemical_formula_sum            'C32 H44 B2 Cr F8 N12'
_chemical_formula_weight         822.41
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.565(4)
_cell_length_b                   10.446(2)
_cell_length_c                   19.795(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.059(9)
_cell_angle_gamma                90
_cell_volume                     3941.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8139
_cell_measurement_temperature    297.98
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.299
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8785.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17033
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_temperature      297.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3645
_reflns_number_total             4408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.032
_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)+(0.0854P)²+4.3939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C9(H9)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.5000 0.5000 0.03183(16) Uani 1 2 d S . P . .
N6 N 0.59896(9) 0.39501(15) 0.64421(9) 0.0364(4) Uani 1 1 d . . . . .
N4 N 0.50222(9) 0.25311(16) 0.59114(10) 0.0411(4) Uani 1 1 d . . . . .
N5 N 0.59405(9) 0.26181(16) 0.54411(9) 0.0383(4) Uani 1 1 d . . . . .
N3 N 0.57966(11) 0.50685(14) 0.60538(10) 0.0437(4) Uani 1 1 d . . . . .
F3 F 0.81585(11) 0.48866(18) 0.75664(11) 0.0810(6) Uani 1 1 d . . . . .
N2 N 0.56240(11) 0.34084(18) 0.48550(10) 0.0487(5) Uani 1 1 d . . . . .
N1 N 0.45524(10) 0.34506(19) 0.55325(13) 0.0562(6) Uani 1 1 d . . . . .
C6 C 0.57669(10) 0.27377(17) 0.60830(10) 0.0342(4) Uani 1 1 d . . . . .
H6 H 0.6023 0.2066 0.6425 0.041 Uiso 1 1 calc R U . . .
F4 F 0.88161(11) 0.4060(3) 0.69981(13) 0.1185(9) Uani 1 1 d . . . . .
C10 C 0.64038(12) 0.1806(2) 0.53242(12) 0.0471(5) Uani 1 1 d . . . . .
F2 F 0.77677(15) 0.3255(2) 0.67967(16) 0.1201(9) Uani 1 1 d . . . . .
C15 C 0.64091(11) 0.4172(2) 0.71503(11) 0.0426(5) Uani 1 1 d . . . . .
C13 C 0.61093(13) 0.5991(2) 0.65314(14) 0.0525(6) Uani 1 1 d . . . . .
F1 F 0.78672(18) 0.5162(3) 0.63662(15) 0.1297(10) Uani 1 1 d . . . . .
C14 C 0.64804(13) 0.5468(2) 0.72151(13) 0.0521(6) Uani 1 1 d . . . . .
H14 H 0.6731 0.5920 0.7638 0.063 Uiso 1 1 calc R U . . .
C3 C 0.39956(13) 0.1802(3) 0.58111(16) 0.0594(7) Uani 1 1 d . . . . .
H3 H 0.3636 0.1294 0.5840 0.071 Uiso 1 1 calc R U . . .
C4 C 0.46998(12) 0.1525(2) 0.60860(14) 0.0500(5) Uani 1 1 d . . . . .
C2 C 0.39294(12) 0.2998(3) 0.54804(16) 0.0602(7) Uani 1 1 d . . . . .
C16 C 0.67057(16) 0.3136(3) 0.76947(14) 0.0652(7) Uani 1 1 d . . . . .
H16A H 0.6331 0.2632 0.7733 0.098 Uiso 1 1 calc R U . . .
H16B H 0.6974 0.3506 0.8160 0.098 Uiso 1 1 calc R U . . .
H16C H 0.7004 0.2599 0.7542 0.098 Uiso 1 1 calc R U . . .
C8 C 0.58970(16) 0.3053(3) 0.43657(14) 0.0612(7) Uani 1 1 d . . . . .
C11 C 0.68263(16) 0.0844(3) 0.58648(16) 0.0682(8) Uani 1 1 d . . . . .
H11A H 0.7098 0.1268 0.6313 0.102 Uiso 1 1 calc R U . . .
H11B H 0.7135 0.0412 0.5678 0.102 Uiso 1 1 calc R U . . .
H11C H 0.6519 0.0233 0.5953 0.102 Uiso 1 1 calc R U . . .
C9 C 0.63835(16) 0.2070(3) 0.46405(15) 0.0635(7) Uani 1 1 d . . . . .
H9 H 0.6643 0.1671 0.4405 0.076 Uiso 1 1 calc R U . . .
C5 C 0.50814(18) 0.0378(3) 0.6479(3) 0.0921(13) Uani 1 1 d . . . . .
H5A H 0.5350 0.0018 0.6220 0.138 Uiso 1 1 calc R U . . .
H5B H 0.4751 -0.0245 0.6511 0.138 Uiso 1 1 calc R U . . .
H5C H 0.5391 0.0618 0.6961 0.138 Uiso 1 1 calc R U . . .
C1 C 0.32732(16) 0.3751(4) 0.5100(3) 0.1047(15) Uani 1 1 d . . . . .
H1A H 0.3394 0.4619 0.5038 0.157 Uiso 1 1 calc R U . . .
H1B H 0.2986 0.3739 0.5386 0.157 Uiso 1 1 calc R U . . .
H1C H 0.3019 0.3377 0.4631 0.157 Uiso 1 1 calc R U . . .
C7 C 0.5671(3) 0.3670(4) 0.36247(18) 0.1037(15) Uani 1 1 d . . . . .
H7A H 0.5169 0.3630 0.3391 0.156 Uiso 1 1 calc R U . . .
H7B H 0.5880 0.3224 0.3333 0.156 Uiso 1 1 calc R U . . .
H7C H 0.5819 0.4548 0.3677 0.156 Uiso 1 1 calc R U . . .
B1 B 0.81432(16) 0.4346(3) 0.69247(16) 0.0532(6) Uani 1 1 d . . . . .
C12 C 0.6042(2) 0.7369(2) 0.63194(19) 0.0906(13) Uani 1 1 d . . . . .
H12A H 0.6493 0.7698 0.6368 0.136 Uiso 1 1 calc R U . . .
H12B H 0.5867 0.7842 0.6631 0.136 Uiso 1 1 calc R U . . .
H12C H 0.5722 0.7455 0.5823 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N3 2.1150(19) 5_666 ?
Cr1 N3 2.1151(19) . ?
Cr1 N2 2.1839(19) . ?
Cr1 N2 2.1839(19) 5_666 ?
Cr1 N1 2.304(2) . ?
Cr1 N1 2.304(2) 5_666 ?
N6 N3 1.373(2) . ?
N6 C6 1.440(2) . ?
N6 C15 1.362(3) . ?
N4 N1 1.369(2) . ?
N4 C6 1.455(3) . ?
N4 C4 1.355(3) . ?
N5 N2 1.373(2) . ?
N5 C6 1.449(3) . ?
N5 C10 1.359(3) . ?
N3 C13 1.334(3) . ?
F3 B1 1.380(3) . ?
N2 C8 1.342(3) . ?
N1 C2 1.333(3) . ?
C6 H6 0.9800 . ?
F4 B1 1.369(4) . ?
C10 C11 1.487(3) . ?
C10 C9 1.366(3) . ?
F2 B1 1.347(4) . ?
C15 C14 1.363(3) . ?
C15 C16 1.487(3) . ?
C13 C14 1.392(3) . ?
C13 C12 1.492(4) . ?
F1 B1 1.341(4) . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C3 C2 1.393(4) . ?
C4 C5 1.482(4) . ?
C2 C1 1.498(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 C9 1.394(4) . ?
C8 C7 1.507(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 Cr1 N3 180.00(11) 5_666 . ?
N3 Cr1 N2 96.91(7) . 5_666 ?
N3 Cr1 N2 83.09(7) 5_666 5_666 ?
N3 Cr1 N2 83.09(7) . . ?
N3 Cr1 N2 96.91(7) 5_666 . ?
N3 Cr1 N1 97.64(8) 5_666 . ?
N3 Cr1 N1 97.64(8) . 5_666 ?
N3 Cr1 N1 82.36(8) . . ?
N3 Cr1 N1 82.36(8) 5_666 5_666 ?
N2 Cr1 N2 180.0 . 5_666 ?
N2 Cr1 N1 96.85(8) 5_666 . ?
N2 Cr1 N1 83.16(8) 5_666 5_666 ?
N2 Cr1 N1 83.15(8) . . ?
N2 Cr1 N1 96.85(8) . 5_666 ?
N1 Cr1 N1 180.0 . 5_666 ?
N3 N6 C6 120.04(15) . . ?
C15 N6 N3 111.71(17) . . ?
C15 N6 C6 128.21(17) . . ?
N1 N4 C6 119.22(16) . . ?
C4 N4 N1 111.84(17) . . ?
C4 N4 C6 128.93(17) . . ?
N2 N5 C6 119.65(16) . . ?
C10 N5 N2 111.84(17) . . ?
C10 N5 C6 128.51(17) . . ?
N6 N3 Cr1 118.52(12) . . ?
C13 N3 Cr1 135.42(14) . . ?
C13 N3 N6 104.88(18) . . ?
N5 N2 Cr1 117.54(13) . . ?
C8 N2 Cr1 136.99(16) . . ?
C8 N2 N5 104.47(18) . . ?
N4 N1 Cr1 115.00(13) . . ?
C2 N1 Cr1 138.73(16) . . ?
C2 N1 N4 104.68(19) . . ?
N6 C6 N4 110.94(16) . . ?
N6 C6 N5 111.79(15) . . ?
N6 C6 H6 107.4 . . ?
N4 C6 H6 107.4 . . ?
N5 C6 N4 111.54(16) . . ?
N5 C6 H6 107.4 . . ?
N5 C10 C11 123.8(2) . . ?
N5 C10 C9 106.3(2) . . ?
C9 C10 C11 129.9(2) . . ?
N6 C15 C14 105.66(19) . . ?
N6 C15 C16 123.4(2) . . ?
C14 C15 C16 130.9(2) . . ?
N3 C13 C14 110.4(2) . . ?
N3 C13 C12 121.9(2) . . ?
C14 C13 C12 127.7(2) . . ?
C15 C14 C13 107.33(19) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
C4 C3 H3 126.9 . . ?
C4 C3 C2 106.2(2) . . ?
C2 C3 H3 126.9 . . ?
N4 C4 C3 106.2(2) . . ?
N4 C4 C5 123.2(2) . . ?
C3 C4 C5 130.6(2) . . ?
N1 C2 C3 111.1(2) . . ?
N1 C2 C1 120.7(3) . . ?
C3 C2 C1 128.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C8 C9 110.8(2) . . ?
N2 C8 C7 121.6(3) . . ?
C9 C8 C7 127.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C9 C8 106.6(2) . . ?
C10 C9 H9 126.7 . . ?
C8 C9 H9 126.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F4 B1 F3 108.6(2) . . ?
F2 B1 F3 109.4(2) . . ?
F2 B1 F4 108.7(3) . . ?
F1 B1 F3 110.8(3) . . ?
F1 B1 F4 108.9(3) . . ?
F1 B1 F2 110.3(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N3 C13 C14 165.4(2) . . . . ?
Cr1 N3 C13 C12 -14.4(5) . . . . ?
Cr1 N2 C8 C9 166.8(2) . . . . ?
Cr1 N2 C8 C7 -14.1(5) . . . . ?
Cr1 N1 C2 C3 163.1(2) . . . . ?
Cr1 N1 C2 C1 -16.5(5) . . . . ?
N6 N3 C13 C14 -1.4(3) . . . . ?
N6 N3 C13 C12 178.9(3) . . . . ?
N6 C15 C14 C13 -1.3(3) . . . . ?
N4 N1 C2 C3 -0.8(3) . . . . ?
N4 N1 C2 C1 179.6(3) . . . . ?
N5 N2 C8 C9 -0.8(3) . . . . ?
N5 N2 C8 C7 178.3(3) . . . . ?
N5 C10 C9 C8 0.0(3) . . . . ?
N3 N6 C6 N4 -72.6(2) . . . . ?
N3 N6 C6 N5 52.5(2) . . . . ?
N3 N6 C15 C14 0.4(2) . . . . ?
N3 N6 C15 C16 -179.1(2) . . . . ?
N3 C13 C14 C15 1.7(3) . . . . ?
N2 N5 C6 N6 -65.6(2) . . . . ?
N2 N5 C6 N4 59.3(2) . . . . ?
N2 N5 C10 C11 179.7(2) . . . . ?
N2 N5 C10 C9 -0.5(3) . . . . ?
N2 C8 C9 C10 0.5(4) . . . . ?
N1 N4 C6 N6 52.8(3) . . . . ?
N1 N4 C6 N5 -72.5(2) . . . . ?
N1 N4 C4 C3 -0.1(3) . . . . ?
N1 N4 C4 C5 178.3(3) . . . . ?
C6 N6 N3 Cr1 13.2(2) . . . . ?
C6 N6 N3 C13 -177.31(19) . . . . ?
C6 N6 C15 C14 178.1(2) . . . . ?
C6 N6 C15 C16 -1.4(4) . . . . ?
C6 N4 N1 Cr1 13.2(3) . . . . ?
C6 N4 N1 C2 -178.5(2) . . . . ?
C6 N4 C4 C3 178.8(2) . . . . ?
C6 N4 C4 C5 -2.8(5) . . . . ?
C6 N5 N2 Cr1 9.5(2) . . . . ?
C6 N5 N2 C8 179.9(2) . . . . ?
C6 N5 C10 C11 0.7(4) . . . . ?
C6 N5 C10 C9 -179.5(2) . . . . ?
C10 N5 N2 Cr1 -169.70(15) . . . . ?
C10 N5 N2 C8 0.8(3) . . . . ?
C10 N5 C6 N6 113.4(2) . . . . ?
C10 N5 C6 N4 -121.7(2) . . . . ?
C15 N6 N3 Cr1 -168.86(15) . . . . ?
C15 N6 N3 C13 0.6(3) . . . . ?
C15 N6 C6 N4 109.8(2) . . . . ?
C15 N6 C6 N5 -125.0(2) . . . . ?
C4 N4 N1 Cr1 -167.85(17) . . . . ?
C4 N4 N1 C2 0.5(3) . . . . ?
C4 N4 C6 N6 -126.0(2) . . . . ?
C4 N4 C6 N5 108.7(2) . . . . ?
C4 C3 C2 N1 0.7(4) . . . . ?
C4 C3 C2 C1 -179.6(4) . . . . ?
C2 C3 C4 N4 -0.4(3) . . . . ?
C2 C3 C4 C5 -178.6(4) . . . . ?
C16 C15 C14 C13 178.2(3) . . . . ?
C11 C10 C9 C8 179.8(3) . . . . ?
C7 C8 C9 C10 -178.5(4) . . . . ?
C12 C13 C14 C15 -178.6(3) . . . . ?


_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_crtpm_340k
_database_code_depnum_ccdc_archive 'CCDC 2385014'
loop_
_audit_author_name
_audit_author_address
'Shihao Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cr N12, 2(B F4)'
_chemical_formula_sum            'C20 H20 B2 Cr F8 N12'
_chemical_formula_weight         654.10
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      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                   10.515(3)
_cell_length_b                   8.032(3)
_cell_length_c                   17.068(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.837(11)
_cell_angle_gamma                90
_cell_volume                     1420.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    340.12
_cell_measurement_theta_max      26.280
_cell_measurement_theta_min      3.209
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8754.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9708
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         3.209
_diffrn_ambient_temperature      340.12
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2321
_reflns_number_total             2860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.080
_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)+(0.0645P)²+0.4874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N3, Cr1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, Cr1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, Cr1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: F004(0.5) F008(0.5) F00G(0.5) F00M(0.5) F1(0.5) F2(0.5) F3(0.5)
 F4(0.5)
4.a Ternary CH refined with riding coordinates:
 C4(H4)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C1(H1), C7(H7), C8(H8), C2(H2), C9(H9), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 1.0000 0.5000 0.5000 0.04794(18) Uani 1 2 d S U P . .
N4 N 0.88515(17) 0.2908(2) 0.62106(11) 0.0567(5) Uani 1 1 d . . . . .
N6 N 0.75173(17) 0.2978(2) 0.49371(11) 0.0570(5) Uani 1 1 d . . . . .
F004 F 0.5166(10) 0.1564(13) 0.6118(4) 0.121(3) Uani 0.5 1 d . . P A 1
N5 N 0.76236(19) 0.5338(2) 0.57875(12) 0.0582(5) Uani 1 1 d . . . . .
N3 N 0.83865(19) 0.3444(3) 0.44720(11) 0.0638(5) Uani 1 1 d . U . . .
N1 N 1.00075(18) 0.3315(3) 0.60066(12) 0.0640(5) Uani 1 1 d . U . . .
F008 F 0.5876(11) 0.3378(11) 0.7092(7) 0.143(4) Uani 0.5 1 d . . P A 1
N2 N 0.85217(19) 0.6280(3) 0.55136(13) 0.0649(5) Uani 1 1 d . U . . .
C4 C 0.7676(2) 0.3549(3) 0.57523(13) 0.0541(5) Uani 1 1 d . . . . .
H4 H 0.6953 0.3110 0.5984 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6638(3) 0.1915(3) 0.45548(16) 0.0715(7) Uani 1 1 d . . . . .
H10 H 0.5958 0.1429 0.4756 0.086 Uiso 1 1 calc R U . . .
C3 C 0.8996(3) 0.1780(3) 0.68019(15) 0.0704(7) Uani 1 1 d . . . . .
H3 H 0.8343 0.1315 0.7035 0.084 Uiso 1 1 calc R U . . .
C1 C 1.0857(3) 0.2427(4) 0.64875(18) 0.0793(8) Uani 1 1 d . . . . .
H1 H 1.1741 0.2452 0.6487 0.095 Uiso 1 1 calc R U . . .
C7 C 0.6746(3) 0.6306(4) 0.60595(16) 0.0730(7) Uani 1 1 d . . . . .
H7 H 0.6040 0.5940 0.6275 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8012(3) 0.2657(4) 0.37935(16) 0.0786(8) Uani 1 1 d . . . . .
H8 H 0.8423 0.2744 0.3354 0.094 Uiso 1 1 calc R U . . .
F00G F 0.4237(9) 0.1630(12) 0.7198(5) 0.141(4) Uani 0.5 1 d . . P A 2
C2 C 1.0277(3) 0.1452(4) 0.69933(19) 0.0858(9) Uani 1 1 d . . . . .
H2 H 1.0679 0.0725 0.7382 0.103 Uiso 1 1 calc R U . . .
C9 C 0.6932(3) 0.1688(4) 0.38169(18) 0.0888(9) Uani 1 1 d . . . . .
H9 H 0.6498 0.1020 0.3412 0.107 Uiso 1 1 calc R U . . .
C6 C 0.7079(3) 0.7893(4) 0.5962(2) 0.0889(9) Uani 1 1 d . . . . .
H6 H 0.6654 0.8842 0.6094 0.107 Uiso 1 1 calc R U . . .
C5 C 0.8181(3) 0.7829(4) 0.5626(2) 0.0837(8) Uani 1 1 d . . . . .
H5 H 0.8628 0.8760 0.5496 0.100 Uiso 1 1 calc R U . . .
B1 B 0.5040(4) 0.2199(6) 0.6803(3) 0.0988(14) Uani 1 1 d . . . . .
F00M F 0.4281(8) 0.3589(9) 0.6273(6) 0.182(3) Uani 0.5 1 d . . P A 2
F1 F 0.5521(12) 0.0758(10) 0.7372(5) 0.235(5) Uani 0.5 1 d . . P A 1
F2 F 0.3976(6) 0.2431(17) 0.6958(7) 0.181(6) Uani 0.5 1 d . . P A 1
F3 F 0.5382(11) 0.1246(12) 0.6263(6) 0.141(4) Uani 0.5 1 d . . P A 2
F4 F 0.6075(7) 0.3096(13) 0.7118(4) 0.115(3) Uani 0.5 1 d . . 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
Cr1 N3 2.175(2) 3_766 ?
Cr1 N3 2.175(2) . ?
Cr1 N1 2.186(2) 3_766 ?
Cr1 N1 2.186(2) . ?
Cr1 N2 2.170(2) . ?
Cr1 N2 2.170(2) 3_766 ?
N4 N1 1.360(3) . ?
N4 C4 1.441(3) . ?
N4 C3 1.345(3) . ?
N6 N3 1.361(2) . ?
N6 C4 1.448(3) . ?
N6 C10 1.343(3) . ?
F004 B1 1.302(7) . ?
N5 N2 1.354(3) . ?
N5 C4 1.440(3) . ?
N5 C7 1.349(3) . ?
N3 C8 1.319(3) . ?
N1 C1 1.315(3) . ?
F008 B1 1.329(9) . ?
N2 C5 1.318(4) . ?
C4 H4 0.9800 . ?
C10 H10 0.9300 . ?
C10 C9 1.360(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.356(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.340(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
F00G B1 1.254(6) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.380(4) . ?
C5 H5 0.9300 . ?
B1 F00M 1.566(9) . ?
B1 F1 1.541(8) . ?
B1 F2 1.207(7) . ?
B1 F3 1.295(8) . ?
B1 F4 1.339(8) . ?

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 Cr1 N3 180.0 3_766 . ?
N3 Cr1 N1 82.39(8) . . ?
N3 Cr1 N1 97.61(8) . 3_766 ?
N3 Cr1 N1 82.39(8) 3_766 3_766 ?
N3 Cr1 N1 97.61(8) 3_766 . ?
N1 Cr1 N1 180.00(7) . 3_766 ?
N2 Cr1 N3 82.97(8) 3_766 3_766 ?
N2 Cr1 N3 82.97(8) . . ?
N2 Cr1 N3 97.03(8) . 3_766 ?
N2 Cr1 N3 97.03(8) 3_766 . ?
N2 Cr1 N1 96.75(8) . 3_766 ?
N2 Cr1 N1 83.25(8) 3_766 3_766 ?
N2 Cr1 N1 96.75(8) 3_766 . ?
N2 Cr1 N1 83.25(8) . . ?
N2 Cr1 N2 180.00(7) 3_766 . ?
N1 N4 C4 119.80(18) . . ?
C3 N4 N1 111.2(2) . . ?
C3 N4 C4 128.7(2) . . ?
N3 N6 C4 119.66(17) . . ?
C10 N6 N3 111.5(2) . . ?
C10 N6 C4 128.69(19) . . ?
N2 N5 C4 120.63(18) . . ?
C7 N5 N2 110.8(2) . . ?
C7 N5 C4 128.5(2) . . ?
N6 N3 Cr1 118.06(14) . . ?
C8 N3 Cr1 137.19(18) . . ?
C8 N3 N6 104.5(2) . . ?
N4 N1 Cr1 117.80(14) . . ?
C1 N1 Cr1 137.49(18) . . ?
C1 N1 N4 104.6(2) . . ?
N5 N2 Cr1 117.71(15) . . ?
C5 N2 Cr1 137.51(19) . . ?
C5 N2 N5 104.7(2) . . ?
N4 C4 N6 110.85(18) . . ?
N4 C4 H4 107.7 . . ?
N6 C4 H4 107.7 . . ?
N5 C4 N4 111.65(18) . . ?
N5 C4 N6 110.95(19) . . ?
N5 C4 H4 107.7 . . ?
N6 C10 H10 126.6 . . ?
N6 C10 C9 106.8(2) . . ?
C9 C10 H10 126.6 . . ?
N4 C3 H3 126.5 . . ?
N4 C3 C2 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
N1 C1 H1 124.1 . . ?
N1 C1 C2 111.8(3) . . ?
C2 C1 H1 124.1 . . ?
N5 C7 H7 126.4 . . ?
C6 C7 N5 107.3(3) . . ?
C6 C7 H7 126.4 . . ?
N3 C8 H8 124.2 . . ?
N3 C8 C9 111.6(3) . . ?
C9 C8 H8 124.2 . . ?
C3 C2 C1 105.4(3) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
C10 C9 C8 105.6(3) . . ?
C10 C9 H9 127.2 . . ?
C8 C9 H9 127.2 . . ?
C7 C6 H6 127.1 . . ?
C7 C6 C5 105.8(3) . . ?
C5 C6 H6 127.1 . . ?
N2 C5 C6 111.4(3) . . ?
N2 C5 H5 124.3 . . ?
C6 C5 H5 124.3 . . ?
F004 B1 F008 116.7(7) . . ?
F004 B1 F1 101.5(7) . . ?
F008 B1 F1 100.1(7) . . ?
F00G B1 F00M 104.3(6) . . ?
F00G B1 F3 117.5(7) . . ?
F00G B1 F4 123.7(6) . . ?
F2 B1 F004 119.9(8) . . ?
F2 B1 F008 112.8(8) . . ?
F2 B1 F1 101.2(7) . . ?
F3 B1 F00M 100.8(7) . . ?
F3 B1 F4 107.4(7) . . ?
F4 B1 F00M 98.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N3 C8 C9 173.7(2) . . . . ?
Cr1 N1 C1 C2 -174.8(2) . . . . ?
Cr1 N2 C5 C6 176.9(2) . . . . ?
N4 N1 C1 C2 0.3(3) . . . . ?
N4 C3 C2 C1 -0.3(3) . . . . ?
N6 N3 C8 C9 -0.6(3) . . . . ?
N6 C10 C9 C8 0.1(4) . . . . ?
N5 N2 C5 C6 -0.4(4) . . . . ?
N5 C7 C6 C5 -0.2(4) . . . . ?
N3 N6 C4 N4 -63.6(3) . . . . ?
N3 N6 C4 N5 61.0(3) . . . . ?
N3 N6 C10 C9 -0.5(3) . . . . ?
N3 C8 C9 C10 0.3(4) . . . . ?
N1 N4 C4 N6 61.6(3) . . . . ?
N1 N4 C4 N5 -62.7(3) . . . . ?
N1 N4 C3 C2 0.5(3) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
N2 N5 C4 N4 61.2(3) . . . . ?
N2 N5 C4 N6 -63.0(3) . . . . ?
N2 N5 C7 C6 -0.1(3) . . . . ?
C4 N4 N1 Cr1 1.8(3) . . . . ?
C4 N4 N1 C1 -174.5(2) . . . . ?
C4 N4 C3 C2 173.9(2) . . . . ?
C4 N6 N3 Cr1 1.2(3) . . . . ?
C4 N6 N3 C8 176.8(2) . . . . ?
C4 N6 C10 C9 -176.2(3) . . . . ?
C4 N5 N2 Cr1 1.4(3) . . . . ?
C4 N5 N2 C5 179.3(2) . . . . ?
C4 N5 C7 C6 -179.0(3) . . . . ?
C10 N6 N3 Cr1 -174.96(17) . . . . ?
C10 N6 N3 C8 0.6(3) . . . . ?
C10 N6 C4 N4 111.8(3) . . . . ?
C10 N6 C4 N5 -123.6(3) . . . . ?
C3 N4 N1 Cr1 175.80(17) . . . . ?
C3 N4 N1 C1 -0.5(3) . . . . ?
C3 N4 C4 N6 -111.3(3) . . . . ?
C3 N4 C4 N5 124.5(3) . . . . ?
C7 N5 N2 Cr1 -177.63(17) . . . . ?
C7 N5 N2 C5 0.3(3) . . . . ?
C7 N5 C4 N4 -120.0(3) . . . . ?
C7 N5 C4 N6 115.8(3) . . . . ?
C7 C6 C5 N2 0.3(4) . . . . ?


_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_crtpmstar_bf4_100k
_database_code_depnum_ccdc_archive 'CCDC 2385017'
loop_
_audit_author_name
_audit_author_address
'Shihao Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cr N12, 2(B F4)'
_chemical_formula_sum            'C32 H44 B2 Cr F8 N12'
_chemical_formula_weight         822.41
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2513(14)
_cell_length_b                   10.2982(8)
_cell_length_c                   19.4979(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.171(3)
_cell_angle_gamma                90
_cell_volume                     3765.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    99.96
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1508 before and 0.1059 after correction.
The Ratio of minimum to maximum transmission is 0.8604.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14796
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'Bruker CMOS area detector'
_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                3743
_reflns_number_total             3844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     819
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1578
_refine_ls_restrained_S_all      1.077
_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)+(0.0353P)²+135.5016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3607
_refine_ls_wR_factor_ref         0.3611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cr1-N3* \\sim Cr1-N3
 with sigma of 0.02
 C9*-C10* \\sim C9-C10
 with sigma of 0.02
 Cr1-N2* \\sim Cr1-N2
 with sigma of 0.02
 N5*-C10* \\sim N5-C10
 with sigma of 0.04
 Cr1-N1* \\sim Cr1-N1
 with sigma of 0.02
 C8*-C10* \\sim C8-C10
 with sigma of 0.04
 N6*-C14* \\sim N6-C14
 with sigma of 0.02
 N6*-C16 \\sim N6-C16
 with sigma of 0.02
 N6*-N3* \\sim N6-N3
 with sigma of 0.02
 N5*-C16 \\sim N5-C16
 with sigma of 0.02
 N5*-C9* \\sim N5-C9
 with sigma of 0.02
 N5*-N2* \\sim N5-N2
 with sigma of 0.02
 N4*-C16 \\sim N4-C16
 with sigma of 0.02
 N4*-C4* \\sim N4-C4
 with sigma of 0.02
 N4*-N1* \\sim N4-N1
 with sigma of 0.02
 C14*-C15* \\sim C14-C15
 with sigma of 0.02
 C14*-C13* \\sim C14-C13
 with sigma of 0.02
 C4*-C3* \\sim C4-C3
 with sigma of 0.02
 C4*-C5* \\sim C4-C5
 with sigma of 0.02
 C9*-C8* \\sim C9-C8
 with sigma of 0.02
 N3*-C12* \\sim N3-C12
 with sigma of 0.02
 C3*-C2* \\sim C3-C2
 with sigma of 0.02
 N2*-C7* \\sim N2-C7
 with sigma of 0.02
 C13*-C12* \\sim C13-C12
 with sigma of 0.02
 C8*-C7* \\sim C8-C7
 with sigma of 0.02
 N1*-C2* \\sim N1-C2
 with sigma of 0.02
 C12*-C11* \\sim C12-C11
 with sigma of 0.02
 C7*-C6* \\sim C7-C6
 with sigma of 0.02
 C2*-C1* \\sim C2-C1
 with sigma of 0.02
 Cr1-N6* \\sim Cr1-N6
 with sigma of 0.04
 Cr1-N5* \\sim Cr1-N5
 with sigma of 0.04
 Cr1-N4* \\sim Cr1-N4
 with sigma of 0.04
 Cr1-C12* \\sim Cr1-C12
 with sigma of 0.04
 Cr1-C7* \\sim Cr1-C7
 with sigma of 0.04
 Cr1-C2* \\sim Cr1-C2
 with sigma of 0.04
 N6*-C15* \\sim N6-C15
 with sigma of 0.04
 N6*-C13* \\sim N6-C13
 with sigma of 0.04
 N6*-C12* \\sim N6-C12
 with sigma of 0.04
 N5*-C8* \\sim N5-C8
 with sigma of 0.04
 N5*-C7* \\sim N5-C7
 with sigma of 0.04
 N4*-C3* \\sim N4-C3
 with sigma of 0.04
 N4*-C5* \\sim N4-C5
 with sigma of 0.04
 N4*-C2* \\sim N4-C2
 with sigma of 0.04
 C14*-C16 \\sim C14-C16
 with sigma of 0.04
 C14*-N3* \\sim C14-N3
 with sigma of 0.04
 C14*-C12* \\sim C14-C12
 with sigma of 0.04
 C16-C4* \\sim C16-C4
 with sigma of 0.04
 C16-C9* \\sim C16-C9
 with sigma of 0.04
 C16-N3* \\sim C16-N3
 with sigma of 0.04
 C16-N2* \\sim C16-N2
 with sigma of 0.04
 C16-N1* \\sim C16-N1
 with sigma of 0.04
 C4*-N1* \\sim C4-N1
 with sigma of 0.04
 C4*-C2* \\sim C4-C2
 with sigma of 0.04
 C15*-C13* \\sim C15-C13
 with sigma of 0.04
 C9*-N2* \\sim C9-N2
 with sigma of 0.04
 C9*-C7* \\sim C9-C7
 with sigma of 0.04
 N3*-C13* \\sim N3-C13
 with sigma of 0.04
 N3*-C11* \\sim N3-C11
 with sigma of 0.04
 C3*-C5* \\sim C3-C5
 with sigma of 0.04
 C3*-N1* \\sim C3-N1
 with sigma of 0.04
 C3*-C1* \\sim C3-C1
 with sigma of 0.04
 N2*-C8* \\sim N2-C8
 with sigma of 0.04
 N2*-C6* \\sim N2-C6
 with sigma of 0.04
 C13*-C11* \\sim C13-C11
 with sigma of 0.04
 C8*-C6* \\sim C8-C6
 with sigma of 0.04
 N1*-C1* \\sim N1-C1
 with sigma of 0.04
3. Restrained planarity
 C16, N5*, C9*, C10*, C8*, N2*, C7*, C6*
 with sigma of 0.1
 N1*, N4*, C4*, C5*, C3*, C2*, C1*, C16, Cr1
 with sigma of 0.1
 C16, C5, N4, C4, C3, C2, C1, N1, Cr1
 with sigma of 0.1
 C6, C7, N2, C8, C9, C10, C16, Cr1
 with sigma of 0.1
 N6*, C14*, C15*, C13*, C12*, N3*, C11*, Cr1
 with sigma of 0.1
 Cr1, N3, C12, C11, C13, C14, C15, N6, C16
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C10*) = Uanis(C10)
Uanis(N6*) = Uanis(N6)
Uanis(C14*) = Uanis(C14)
Uanis(C15) = Uanis(C15*)
Uanis(C13*) = Uanis(C13)
Uanis(C12) = Uanis(C12*)
Uanis(C11*) = Uanis(C11)
Uanis(N3*) = Uanis(N3)
Uanis(N5*) = Uanis(N5)
Uanis(N2*) = Uanis(N2)
Uanis(C9*) = Uanis(C9)
Uanis(C8) = Uanis(C8*)
Uanis(C7*) = Uanis(C7)
Uanis(C6*) = Uanis(C6)
Uanis(N1) = Uanis(N1*)
Uanis(N4) = Uanis(N4*)
Uanis(C4) = Uanis(C4*)
Uanis(C5) = Uanis(C5*)
Uanis(C3) = Uanis(C3*)
Uanis(C2) = Uanis(C2*)
Uanis(C1) = Uanis(C1*)
5. Others
 Sof(H16A)=Sof(N6)=Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14)=Sof(N3)=
 Sof(C12)=Sof(C13)=Sof(H13)=Sof(C11)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C10)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9)=Sof(N5)=Sof(N2)=Sof(C8)=Sof(H8)=Sof(C7)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(N1)=Sof(N4)=Sof(C2)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-
 FVAR(1)
 Sof(N6*)=Sof(N5*)=Sof(N4*)=Sof(C14*)=Sof(H16)=Sof(C4*)=Sof(C15*)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C9*)=Sof(N3*)=Sof(C3*)=Sof(H3*)=Sof(N2*)=Sof(C13*)=
 Sof(H13*)=Sof(C8*)=Sof(H8*)=Sof(C10*)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C5*)=
 Sof(H5*A)=Sof(H5*B)=Sof(H5*C)=Sof(N1*)=Sof(C12*)=Sof(C7*)=Sof(C2*)=Sof(C11*)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C1*)=Sof(H1*A)=Sof(H1*B)=Sof(H1*C)=Sof(C6*)=
 Sof(H6*A)=Sof(H6*B)=Sof(H6*C)=FVAR(1)
 Sof(F4)=Sof(F3)=1-FVAR(2)
 Sof(F3*)=Sof(F4*)=FVAR(2)
6.a Riding coordinates:
 C10*(H10A,H10B,H10C)
6.b Ternary CH refined with riding coordinates:
 C16(H16), C16(H16A)
6.c Aromatic/amide H refined with riding coordinates:
 C3*(H3*), C13*(H13*), C8*(H8*), C13(H13), C8(H8), C3(H3)
6.d Idealised Me refined as rotating group:
 C15*(H15A,H15B,H15C), C5*(H5*A,H5*B,H5*C), C11*(H11A,H11B,H11C), C1*(H1*A,H1*
 B,H1*C), C6*(H6*A,H6*B,H6*C), C15(H15D,H15E,H15F), C11(H11D,H11E,H11F),
 C10(H10D,H10E,H10F), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.5000 0.5000 0.0298(6) Uani 1 2 d DS . P . .
F1 F 0.6826(3) 1.0074(6) 0.2403(3) 0.0533(15) Uani 1 1 d . U . . .
F2 F 0.7301(4) 1.1685(7) 0.3234(5) 0.069(2) Uani 1 1 d . U . . .
N6* N 0.4023(11) 0.7296(19) 0.4542(8) 0.0358(17) Uani 0.490(7) 1 d D U P A 1
N5* N 0.4037(7) 0.6004(12) 0.3532(8) 0.0313(15) Uani 0.490(7) 1 d D U P A 1
F3* F 0.6184(8) 1.078(2) 0.3038(9) 0.047(4) Uani 0.50(3) 1 d . U P B 1
N4* N 0.4993(6) 0.7498(13) 0.4151(7) 0.0368(16) Uani 0.490(7) 1 d D U P A 1
F4* F 0.7214(11) 0.9705(17) 0.3606(8) 0.052(4) Uani 0.50(3) 1 d . U P B 1
C14* C 0.3559(11) 0.8100(18) 0.4684(10) 0.035(2) Uani 0.490(7) 1 d D U P A 1
C16 C 0.4222(4) 0.7237(9) 0.3911(5) 0.0340(16) Uani 1 1 d D U . . .
H16 H 0.3958 0.7935 0.3557 0.041 Uiso 0.490(7) 1 calc R U P A 1
H16A H 0.3948 0.7928 0.3557 0.041 Uiso 0.510(7) 1 calc R U P A 2
C4* C 0.5347(8) 0.8478(16) 0.3976(9) 0.036(2) Uani 0.490(7) 1 d D U P A 1
C15* C 0.3166(18) 0.916(3) 0.4181(18) 0.041(3) Uani 0.490(7) 1 d D U P A 1
H15A H 0.3502 0.9703 0.4054 0.061 Uiso 0.490(7) 1 calc R U P A 1
H15B H 0.2922 0.9700 0.4428 0.061 Uiso 0.490(7) 1 calc R U P A 1
H15C H 0.2814 0.8792 0.3727 0.061 Uiso 0.490(7) 1 calc R U P A 1
C9* C 0.3619(12) 0.5783(17) 0.2805(9) 0.032(2) Uani 0.490(7) 1 d D U P A 1
N3* N 0.4304(9) 0.6407(15) 0.5113(8) 0.0401(18) Uani 0.490(7) 1 d D U P A 1
C3* C 0.6058(9) 0.8167(16) 0.4300(10) 0.037(2) Uani 0.490(7) 1 d D U P A 1
H3* H 0.6437 0.8619 0.4232 0.044 Uiso 0.490(7) 1 calc R U P A 1
N2* N 0.4306(8) 0.4853(14) 0.3893(7) 0.034(2) Uani 0.490(7) 1 d D U P A 1
C13* C 0.3556(10) 0.7751(17) 0.5352(9) 0.037(2) Uani 0.490(7) 1 d D U P A 1
H13* H 0.3297 0.8165 0.5607 0.044 Uiso 0.490(7) 1 calc R U P A 1
C8* C 0.3577(9) 0.4495(17) 0.2713(9) 0.033(2) Uani 0.490(7) 1 d D U P A 1
H8* H 0.3310 0.4047 0.2268 0.040 Uiso 0.490(7) 1 calc R U P A 1
C10* C 0.331(2) 0.684(3) 0.2255(18) 0.037(4) Uani 0.490(7) 1 d D U P A 1
H10A H 0.3027 0.7420 0.2437 0.055 Uiso 0.490(7) 1 d R U P A 1
H10B H 0.3001 0.6465 0.1780 0.055 Uiso 0.490(7) 1 d R U P A 1
H10C H 0.3693 0.7335 0.2188 0.055 Uiso 0.490(7) 1 d R U P A 1
B1 B 0.6839(7) 1.0653(13) 0.3038(7) 0.048(2) Uani 1 1 d . U . . .
C5* C 0.4979(13) 0.9621(18) 0.3558(11) 0.043(4) Uani 0.490(7) 1 d D U P A 1
H5*A H 0.4567 0.9344 0.3125 0.065 Uiso 0.490(7) 1 calc R U P A 1
H5*B H 0.5307 1.0116 0.3395 0.065 Uiso 0.490(7) 1 calc R U P A 1
H5*C H 0.4818 1.0170 0.3875 0.065 Uiso 0.490(7) 1 calc R U P A 1
N1* N 0.5454(7) 0.6641(13) 0.4616(8) 0.042(2) Uani 0.490(7) 1 d D U P A 1
C12* C 0.4001(10) 0.6674(18) 0.5599(9) 0.039(2) Uani 0.490(7) 1 d D U P A 1
C7* C 0.3999(9) 0.3920(15) 0.3393(9) 0.036(2) Uani 0.490(7) 1 d D U P A 1
C2* C 0.6126(8) 0.7094(16) 0.4737(11) 0.039(2) Uani 0.490(7) 1 d D U P A 1
C11* C 0.4141(11) 0.5928(18) 0.6294(9) 0.040(3) Uani 0.490(7) 1 d D U P A 1
H11A H 0.4424 0.5156 0.6297 0.060 Uiso 0.490(7) 1 calc R U P A 1
H11B H 0.3686 0.5661 0.6321 0.060 Uiso 0.490(7) 1 calc R U P A 1
H11C H 0.4403 0.6474 0.6722 0.060 Uiso 0.490(7) 1 calc R U P A 1
C1* C 0.6762(9) 0.6343(19) 0.5230(11) 0.043(3) Uani 0.490(7) 1 d D U P A 1
H1*A H 0.7123 0.6317 0.5008 0.064 Uiso 0.490(7) 1 calc R U P A 1
H1*B H 0.6617 0.5456 0.5290 0.064 Uiso 0.490(7) 1 calc R U P A 1
H1*C H 0.6963 0.6765 0.5716 0.064 Uiso 0.490(7) 1 calc R U P A 1
C6* C 0.4193(11) 0.2505(17) 0.3560(11) 0.043(3) Uani 0.490(7) 1 d D U P A 1
H6*A H 0.4556 0.2262 0.3363 0.064 Uiso 0.490(7) 1 calc R U P A 1
H6*B H 0.3768 0.1967 0.3329 0.064 Uiso 0.490(7) 1 calc R U P A 1
H6*C H 0.4383 0.2369 0.4098 0.064 Uiso 0.490(7) 1 calc R U P A 1
F4 F 0.6862(12) 0.9854(16) 0.3618(9) 0.057(4) Uani 0.50(3) 1 d . U P B 2
F3 F 0.6167(8) 1.1403(19) 0.2850(9) 0.044(4) Uani 0.50(3) 1 d . U P B 2
N6 N 0.4097(11) 0.7401(19) 0.4575(8) 0.0358(17) Uani 0.510(7) 1 d D U P A 2
C15 C 0.3230(18) 0.924(3) 0.4171(18) 0.041(3) Uani 0.510(7) 1 d D U P A 2
H15D H 0.3540 0.9943 0.4130 0.061 Uiso 0.510(7) 1 calc R U P A 2
H15E H 0.2866 0.9603 0.4334 0.061 Uiso 0.510(7) 1 calc R U P A 2
H15F H 0.2998 0.8826 0.3687 0.061 Uiso 0.510(7) 1 calc R U P A 2
C14 C 0.3662(11) 0.8267(19) 0.4719(9) 0.035(2) Uani 0.510(7) 1 d D U P A 2
N3 N 0.4419(6) 0.6569(11) 0.5169(7) 0.0401(18) Uani 0.510(7) 1 d D U P A 2
C12 C 0.4258(9) 0.7101(16) 0.5711(8) 0.039(2) Uani 0.510(7) 1 d D U P A 2
C13 C 0.3752(9) 0.8076(17) 0.5432(9) 0.037(2) Uani 0.510(7) 1 d D U P A 2
H13 H 0.3512 0.8526 0.5696 0.044 Uiso 0.510(7) 1 calc R U P A 2
C11 C 0.4559(10) 0.6556(17) 0.6475(9) 0.040(3) Uani 0.510(7) 1 d D U P A 2
H11D H 0.4820 0.5756 0.6475 0.060 Uiso 0.510(7) 1 calc R U P A 2
H11E H 0.4170 0.6365 0.6643 0.060 Uiso 0.510(7) 1 calc R U P A 2
H11F H 0.4883 0.7190 0.6810 0.060 Uiso 0.510(7) 1 calc R U P A 2
C10 C 0.321(2) 0.676(3) 0.2283(17) 0.037(4) Uani 0.510(7) 1 d D U P A 2
H10D H 0.2923 0.7351 0.2453 0.055 Uiso 0.510(7) 1 calc R U P A 2
H10E H 0.2905 0.6359 0.1815 0.055 Uiso 0.510(7) 1 calc R U P A 2
H10F H 0.3591 0.7253 0.2208 0.055 Uiso 0.510(7) 1 calc R U P A 2
C9 C 0.3527(12) 0.5733(16) 0.2851(9) 0.032(2) Uani 0.510(7) 1 d D U P A 2
N5 N 0.3968(9) 0.5998(12) 0.3565(8) 0.0313(15) Uani 0.510(7) 1 d D U P A 2
N2 N 0.4140(7) 0.4877(13) 0.3981(7) 0.034(2) Uani 0.510(7) 1 d D U P A 2
C8 C 0.3411(9) 0.4453(16) 0.2816(8) 0.033(2) Uani 0.510(7) 1 d D U P A 2
H8 H 0.3141 0.3975 0.2384 0.040 Uiso 0.510(7) 1 calc R U P A 2
C7 C 0.3760(7) 0.3935(15) 0.3536(8) 0.036(2) Uani 0.510(7) 1 d D U P A 2
C6 C 0.3796(10) 0.2551(16) 0.3782(10) 0.043(3) Uani 0.510(7) 1 d D U P A 2
H6A H 0.4261 0.2386 0.4176 0.064 Uiso 0.510(7) 1 calc R U P A 2
H6B H 0.3733 0.1975 0.3362 0.064 Uiso 0.510(7) 1 calc R U P A 2
H6C H 0.3418 0.2387 0.3970 0.064 Uiso 0.510(7) 1 calc R U P A 2
N1 N 0.5419(7) 0.6391(13) 0.4354(8) 0.042(2) Uani 0.510(7) 1 d D U P A 2
N4 N 0.4961(6) 0.7377(12) 0.4013(5) 0.0368(16) Uani 0.510(7) 1 d D U P A 2
C2 C 0.6061(8) 0.6885(15) 0.4383(10) 0.039(2) Uani 0.510(7) 1 d D U P A 2
C1 C 0.6732(9) 0.6107(17) 0.4731(11) 0.043(3) Uani 0.510(7) 1 d D U P A 2
H1A H 0.6819 0.5953 0.5254 0.064 Uiso 0.510(7) 1 calc R U P A 2
H1B H 0.7135 0.6587 0.4693 0.064 Uiso 0.510(7) 1 calc R U P A 2
H1C H 0.6681 0.5273 0.4474 0.064 Uiso 0.510(7) 1 calc R U P A 2
C3 C 0.6001(8) 0.8069(15) 0.4059(9) 0.037(2) Uani 0.510(7) 1 d D U P A 2
H3 H 0.6372 0.8588 0.4018 0.044 Uiso 0.510(7) 1 calc R U P A 2
C4 C 0.5291(8) 0.8349(15) 0.3808(9) 0.036(2) Uani 0.510(7) 1 d D U P A 2
C5 C 0.4910(12) 0.9393(17) 0.3321(9) 0.043(4) Uani 0.510(7) 1 d D U P A 2
H5A H 0.4593 0.9031 0.2846 0.065 Uiso 0.510(7) 1 calc R U P A 2
H5B H 0.5252 0.9985 0.3239 0.065 Uiso 0.510(7) 1 calc R U P A 2
H5C H 0.4626 0.9870 0.3548 0.065 Uiso 0.510(7) 1 calc R 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
Cr1 N3* 2.090(12) 5_666 ?
Cr1 N3* 2.090(12) . ?
Cr1 N2* 2.089(12) . ?
Cr1 N2* 2.089(12) 5_666 ?
Cr1 N1* 2.188(13) 5_666 ?
Cr1 N1* 2.188(13) . ?
Cr1 N3 2.096(11) . ?
Cr1 N3 2.096(11) 5_666 ?
Cr1 N2 2.094(11) 5_666 ?
Cr1 N2 2.094(11) . ?
Cr1 N1 2.272(13) 5_666 ?
Cr1 N1 2.272(13) . ?
F1 B1 1.366(14) . ?
F2 B1 1.371(14) . ?
N6* C14* 1.358(15) . ?
N6* C16 1.432(14) . ?
N6* N3* 1.387(14) . ?
N5* C16 1.445(14) . ?
N5* C9* 1.369(15) . ?
N5* N2* 1.381(14) . ?
F3* B1 1.333(19) . ?
N4* C16 1.477(14) . ?
N4* C4* 1.353(16) . ?
N4* N1* 1.354(15) . ?
F4* B1 1.46(2) . ?
C14* C15* 1.487(16) . ?
C14* C13* 1.353(17) . ?
C16 H16 1.0000 . ?
C16 H16A 1.0000 . ?
C16 N6 1.420(14) . ?
C16 N5 1.443(14) . ?
C16 N4 1.441(14) . ?
C4* C3* 1.374(17) . ?
C4* C5* 1.465(18) . ?
C15* H15A 0.9800 . ?
C15* H15B 0.9800 . ?
C15* H15C 0.9800 . ?
C9* C8* 1.337(17) . ?
C9* C10* 1.491(16) . ?
N3* C12* 1.339(16) . ?
C3* H3* 0.9500 . ?
C3* C2* 1.37(2) . ?
N2* C7* 1.343(16) . ?
C13* H13* 0.9500 . ?
C13* C12* 1.395(18) . ?
C8* H8* 0.9500 . ?
C8* C7* 1.410(17) . ?
C10* H10A 0.9798 . ?
C10* H10B 0.9801 . ?
C10* H10C 0.9802 . ?
B1 F4 1.385(19) . ?
B1 F3 1.49(2) . ?
C5* H5*A 0.9800 . ?
C5* H5*B 0.9800 . ?
C5* H5*C 0.9800 . ?
N1* C2* 1.371(17) . ?
C12* C11* 1.489(18) . ?
C7* C6* 1.512(19) . ?
C2* C1* 1.50(2) . ?
C11* H11A 0.9800 . ?
C11* H11B 0.9800 . ?
C11* H11C 0.9800 . ?
C1* H1*A 0.9800 . ?
C1* H1*B 0.9800 . ?
C1* H1*C 0.9800 . ?
C6* H6*A 0.9800 . ?
C6* H6*B 0.9800 . ?
C6* H6*C 0.9800 . ?
N6 C14 1.356(14) . ?
N6 N3 1.389(14) . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C15 C14 1.487(16) . ?
C14 C13 1.347(16) . ?
N3 C12 1.336(16) . ?
C12 C13 1.391(17) . ?
C12 C11 1.490(18) . ?
C13 H13 0.9500 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 C9 1.492(16) . ?
C9 N5 1.369(14) . ?
C9 C8 1.336(17) . ?
N5 N2 1.378(14) . ?
N2 C7 1.335(16) . ?
C8 H8 0.9500 . ?
C8 C7 1.416(17) . ?
C7 C6 1.496(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 N4 1.367(15) . ?
N1 C2 1.378(17) . ?
N4 C4 1.346(15) . ?
C2 C1 1.50(2) . ?
C2 C3 1.357(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.364(17) . ?
C4 C5 1.448(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3* Cr1 N3* 180.0 5_666 . ?
N3* Cr1 N1* 83.6(6) . . ?
N3* Cr1 N1* 96.4(6) . 5_666 ?
N3* Cr1 N1* 96.4(6) 5_666 . ?
N3* Cr1 N1* 83.6(6) 5_666 5_666 ?
N2* Cr1 N3* 93.4(6) . 5_666 ?
N2* Cr1 N3* 93.4(6) 5_666 . ?
N2* Cr1 N3* 86.6(6) . . ?
N2* Cr1 N3* 86.6(6) 5_666 5_666 ?
N2* Cr1 N2* 180.0(8) 5_666 . ?
N2* Cr1 N1* 84.7(5) . . ?
N2* Cr1 N1* 84.7(5) 5_666 5_666 ?
N2* Cr1 N1* 95.3(5) 5_666 . ?
N2* Cr1 N1* 95.3(5) . 5_666 ?
N1* Cr1 N1* 180.0 5_666 . ?
N3 Cr1 N3 180.0(6) 5_666 . ?
N3 Cr1 N1 87.1(5) 5_666 5_666 ?
N3 Cr1 N1 92.9(5) 5_666 . ?
N3 Cr1 N1 87.1(5) . . ?
N3 Cr1 N1 92.9(5) . 5_666 ?
N2 Cr1 N3 96.8(5) . 5_666 ?
N2 Cr1 N3 83.2(5) 5_666 5_666 ?
N2 Cr1 N3 96.8(5) 5_666 . ?
N2 Cr1 N3 83.2(5) . . ?
N2 Cr1 N2 180.0(5) . 5_666 ?
N2 Cr1 N1 97.9(5) 5_666 . ?
N2 Cr1 N1 82.1(5) . . ?
N2 Cr1 N1 82.1(5) 5_666 5_666 ?
N2 Cr1 N1 97.9(5) . 5_666 ?
N1 Cr1 N1 180.0 5_666 . ?
C14* N6* C16 130.0(12) . . ?
C14* N6* N3* 110.1(11) . . ?
N3* N6* C16 119.9(12) . . ?
C9* N5* C16 127.9(12) . . ?
C9* N5* N2* 110.9(11) . . ?
N2* N5* C16 121.2(11) . . ?
C4* N4* C16 130.8(12) . . ?
C4* N4* N1* 111.0(11) . . ?
N1* N4* C16 118.3(11) . . ?
N6* C14* C15* 123.6(17) . . ?
C13* C14* N6* 106.9(12) . . ?
C13* C14* C15* 129.5(17) . . ?
N6* C16 N5* 112.0(12) . . ?
N6* C16 N4* 109.1(12) . . ?
N6* C16 H16 108.2 . . ?
N5* C16 N4* 111.1(8) . . ?
N5* C16 H16 108.2 . . ?
N4* C16 H16 108.2 . . ?
N6 C16 H16A 107.5 . . ?
N6 C16 N5 112.1(13) . . ?
N6 C16 N4 113.2(11) . . ?
N5 C16 H16A 107.5 . . ?
N4 C16 H16A 107.5 . . ?
N4 C16 N5 108.7(10) . . ?
N4* C4* C3* 105.8(13) . . ?
N4* C4* C5* 122.2(14) . . ?
C3* C4* C5* 131.8(15) . . ?
C14* C15* H15A 109.5 . . ?
C14* C15* H15B 109.5 . . ?
C14* C15* H15C 109.5 . . ?
H15A C15* H15B 109.5 . . ?
H15A C15* H15C 109.5 . . ?
H15B C15* H15C 109.5 . . ?
N5* C9* C10* 123.4(16) . . ?
C8* C9* N5* 106.7(12) . . ?
C8* C9* C10* 129.8(17) . . ?
N6* N3* Cr1 117.5(9) . . ?
C12* N3* Cr1 136.5(11) . . ?
C12* N3* N6* 105.9(11) . . ?
C4* C3* H3* 125.8 . . ?
C2* C3* C4* 108.4(13) . . ?
C2* C3* H3* 125.8 . . ?
N5* N2* Cr1 116.5(9) . . ?
C7* N2* Cr1 138.4(11) . . ?
C7* N2* N5* 105.0(10) . . ?
C14* C13* H13* 126.1 . . ?
C14* C13* C12* 107.9(13) . . ?
C12* C13* H13* 126.1 . . ?
C9* C8* H8* 126.1 . . ?
C9* C8* C7* 107.8(13) . . ?
C7* C8* H8* 126.1 . . ?
C9* C10* H10A 109.2 . . ?
C9* C10* H10B 109.6 . . ?
C9* C10* H10C 109.6 . . ?
H10A C10* H10B 109.5 . . ?
H10A C10* H10C 109.5 . . ?
H10B C10* H10C 109.4 . . ?
F1 B1 F2 111.7(9) . . ?
F1 B1 F4* 102.9(12) . . ?
F1 B1 F4 117.6(12) . . ?
F1 B1 F3 107.5(10) . . ?
F2 B1 F4* 101.7(11) . . ?
F2 B1 F4 115.1(12) . . ?
F2 B1 F3 97.5(11) . . ?
F3* B1 F1 111.4(11) . . ?
F3* B1 F2 119.7(13) . . ?
F3* B1 F4* 107.5(12) . . ?
F4 B1 F3 104.8(12) . . ?
C4* C5* H5*A 109.5 . . ?
C4* C5* H5*B 109.5 . . ?
C4* C5* H5*C 109.5 . . ?
H5*A C5* H5*B 109.5 . . ?
H5*A C5* H5*C 109.5 . . ?
H5*B C5* H5*C 109.5 . . ?
N4* N1* Cr1 117.4(9) . . ?
N4* N1* C2* 106.4(12) . . ?
C2* N1* Cr1 136.2(11) . . ?
N3* C12* C13* 109.1(13) . . ?
N3* C12* C11* 123.9(14) . . ?
C13* C12* C11* 126.9(14) . . ?
N2* C7* C8* 109.4(12) . . ?
N2* C7* C6* 121.5(14) . . ?
C8* C7* C6* 128.6(14) . . ?
C3* C2* N1* 107.8(13) . . ?
C3* C2* C1* 132.5(15) . . ?
N1* C2* C1* 119.4(15) . . ?
C12* C11* H11A 109.5 . . ?
C12* C11* H11B 109.5 . . ?
C12* C11* H11C 109.5 . . ?
H11A C11* H11B 109.5 . . ?
H11A C11* H11C 109.5 . . ?
H11B C11* H11C 109.5 . . ?
C2* C1* H1*A 109.5 . . ?
C2* C1* H1*B 109.5 . . ?
C2* C1* H1*C 109.5 . . ?
H1*A C1* H1*B 109.5 . . ?
H1*A C1* H1*C 109.5 . . ?
H1*B C1* H1*C 109.5 . . ?
C7* C6* H6*A 109.5 . . ?
C7* C6* H6*B 109.5 . . ?
C7* C6* H6*C 109.5 . . ?
H6*A C6* H6*B 109.5 . . ?
H6*A C6* H6*C 109.5 . . ?
H6*B C6* H6*C 109.5 . . ?
C14 N6 C16 128.3(12) . . ?
C14 N6 N3 111.8(10) . . ?
N3 N6 C16 119.9(11) . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
N6 C14 C15 123.3(16) . . ?
C13 C14 N6 105.8(12) . . ?
C13 C14 C15 130.8(17) . . ?
N6 N3 Cr1 117.3(9) . . ?
C12 N3 Cr1 139.4(10) . . ?
C12 N3 N6 103.2(10) . . ?
N3 C12 C13 110.5(12) . . ?
N3 C12 C11 120.5(13) . . ?
C13 C12 C11 128.8(14) . . ?
C14 C13 C12 107.6(13) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
C12 C11 H11D 109.5 . . ?
C12 C11 H11E 109.5 . . ?
C12 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
N5 C9 C10 123.1(16) . . ?
C8 C9 C10 130.1(16) . . ?
C8 C9 N5 106.5(12) . . ?
C9 N5 C16 129.2(12) . . ?
C9 N5 N2 110.7(11) . . ?
N2 N5 C16 120.0(11) . . ?
N5 N2 Cr1 116.3(9) . . ?
C7 N2 Cr1 136.9(10) . . ?
C7 N2 N5 105.7(10) . . ?
C9 C8 H8 126.0 . . ?
C9 C8 C7 108.0(13) . . ?
C7 C8 H8 126.0 . . ?
N2 C7 C8 108.7(12) . . ?
N2 C7 C6 122.5(13) . . ?
C8 C7 C6 128.5(14) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 N1 Cr1 114.3(9) . . ?
N4 N1 C2 101.7(11) . . ?
C2 N1 Cr1 139.0(11) . . ?
N1 N4 C16 118.2(11) . . ?
C4 N4 C16 129.8(12) . . ?
C4 N4 N1 112.1(11) . . ?
N1 C2 C1 120.1(14) . . ?
C3 C2 N1 113.3(13) . . ?
C3 C2 C1 126.6(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3 127.6 . . ?
C2 C3 C4 104.8(13) . . ?
C4 C3 H3 127.6 . . ?
N4 C4 C3 108.0(13) . . ?
N4 C4 C5 123.1(14) . . ?
C3 C4 C5 128.4(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N3* C12* C13* -178.0(16) . . . . ?
Cr1 N3* C12* C11* 3(4) . . . . ?
Cr1 N2* C7* C8* -179.2(15) . . . . ?
Cr1 N2* C7* C6* -7(3) . . . . ?
Cr1 N1* C2* C3* 177.6(12) . . . . ?
Cr1 N1* C2* C1* 2(3) . . . . ?
Cr1 N3 C12 C13 -171.9(11) . . . . ?
Cr1 N3 C12 C11 2.6(15) . . . . ?
Cr1 N2 C7 C8 -160.3(13) . . . . ?
Cr1 N2 C7 C6 13.2(15) . . . . ?
Cr1 N1 N4 C16 -17.6(10) . . . . ?
Cr1 N1 N4 C4 163.6(9) . . . . ?
Cr1 N1 C2 C1 28(2) . . . . ?
Cr1 N1 C2 C3 -153.4(13) . . . . ?
N6* C14* C13* C12* -2.9(19) . . . . ?
N6* N3* C12* C13* -2(2) . . . . ?
N6* N3* C12* C11* 178.6(18) . . . . ?
N5* C9* C8* C7* -2(2) . . . . ?
N5* N2* C7* C8* 4(2) . . . . ?
N5* N2* C7* C6* 176.0(16) . . . . ?
N4* C4* C3* C2* -7.3(17) . . . . ?
N4* N1* C2* C3* -4.3(17) . . . . ?
N4* N1* C2* C1* -179.5(15) . . . . ?
C14* N6* C16 N5* -118.1(17) . . . . ?
C14* N6* C16 N4* 118.5(17) . . . . ?
C14* N6* N3* Cr1 177.2(11) . . . . ?
C14* N6* N3* C12* 1(2) . . . . ?
C14* C13* C12* N3* 3(2) . . . . ?
C14* C13* C12* C11* -178(2) . . . . ?
C16 N6* C14* C15* -2(2) . . . . ?
C16 N6* C14* C13* 179(2) . . . . ?
C16 N6* N3* Cr1 -1(2) . . . . ?
C16 N6* N3* C12* -178(2) . . . . ?
C16 N5* C9* C8* -177.7(14) . . . . ?
C16 N5* C9* C10* 4(2) . . . . ?
C16 N5* N2* Cr1 -1.0(15) . . . . ?
C16 N5* N2* C7* 177.0(12) . . . . ?
C16 N4* C4* C3* -174.3(14) . . . . ?
C16 N4* C4* C5* 8.9(19) . . . . ?
C16 N4* N1* Cr1 -2.7(12) . . . . ?
C16 N4* N1* C2* 178.8(13) . . . . ?
C16 N6 C14 C15 -1(3) . . . . ?
C16 N6 C14 C13 -177(2) . . . . ?
C16 N6 N3 Cr1 -6(2) . . . . ?
C16 N6 N3 C12 172.6(17) . . . . ?
C16 N5 N2 Cr1 -17.8(19) . . . . ?
C16 N5 N2 C7 172.3(13) . . . . ?
C16 N4 C4 C3 177.1(8) . . . . ?
C16 N4 C4 C5 -10(2) . . . . ?
C4* N4* C16 N6* -116.3(14) . . . . ?
C4* N4* C16 N5* 119.8(13) . . . . ?
C4* N4* N1* Cr1 178.2(9) . . . . ?
C4* N4* N1* C2* -0.3(12) . . . . ?
C4* C3* C2* N1* 7(2) . . . . ?
C4* C3* C2* C1* -178.4(19) . . . . ?
C15* C14* C13* C12* 178.8(12) . . . . ?
C9* N5* C16 N6* 123.3(14) . . . . ?
C9* N5* C16 N4* -114.5(13) . . . . ?
C9* N5* N2* Cr1 177.1(11) . . . . ?
C9* N5* N2* C7* -4.9(17) . . . . ?
C9* C8* C7* N2* -1(2) . . . . ?
C9* C8* C7* C6* -173(2) . . . . ?
N3* N6* C14* C15* 180.0(12) . . . . ?
N3* N6* C14* C13* 1.5(18) . . . . ?
N3* N6* C16 N5* 60(2) . . . . ?
N3* N6* C16 N4* -64(2) . . . . ?
N2* N5* C16 N6* -58.9(15) . . . . ?
N2* N5* C16 N4* 63.4(14) . . . . ?
N2* N5* C9* C8* 4.3(18) . . . . ?
N2* N5* C9* C10* -174(2) . . . . ?
C10* C9* C8* C7* 176(2) . . . . ?
C5* C4* C3* C2* 169.1(18) . . . . ?
N1* N4* C16 N6* 64.7(13) . . . . ?
N1* N4* C16 N5* -59.1(13) . . . . ?
N1* N4* C4* C3* 4.7(12) . . . . ?
N1* N4* C4* C5* -172.1(14) . . . . ?
N6 C16 N5 C9 128.0(18) . . . . ?
N6 C16 N5 N2 -48.4(19) . . . . ?
N6 C16 N4 N1 74.2(12) . . . . ?
N6 C16 N4 C4 -107.2(14) . . . . ?
N6 C14 C13 C12 1(2) . . . . ?
N6 N3 C12 C13 10.6(14) . . . . ?
N6 N3 C12 C11 -174.9(17) . . . . ?
C15 C14 C13 C12 -175(2) . . . . ?
C14 N6 N3 Cr1 171.8(12) . . . . ?
C14 N6 N3 C12 -10.0(17) . . . . ?
N3 N6 C14 C15 -177.7(17) . . . . ?
N3 N6 C14 C13 6(2) . . . . ?
N3 C12 C13 C14 -7.8(18) . . . . ?
C11 C12 C13 C14 178.3(18) . . . . ?
C10 C9 N5 C16 -1(3) . . . . ?
C10 C9 N5 N2 176(2) . . . . ?
C10 C9 C8 C7 -171(2) . . . . ?
C9 N5 N2 Cr1 165.2(12) . . . . ?
C9 N5 N2 C7 -4.8(17) . . . . ?
C9 C8 C7 N2 -6.2(19) . . . . ?
C9 C8 C7 C6 -179.1(13) . . . . ?
N5 C16 N6 C14 -114(2) . . . . ?
N5 C16 N6 N3 62(2) . . . . ?
N5 C16 N4 N1 -51.1(11) . . . . ?
N5 C16 N4 C4 127.5(12) . . . . ?
N5 C9 C8 C7 3(2) . . . . ?
N5 N2 C7 C8 6.5(14) . . . . ?
N5 N2 C7 C6 180.0(11) . . . . ?
C8 C9 N5 C16 -175.7(19) . . . . ?
C8 C9 N5 N2 1(2) . . . . ?
N1 N4 C4 C3 -4.3(16) . . . . ?
N1 N4 C4 C5 168.4(13) . . . . ?
N1 C2 C3 C4 -0.4(19) . . . . ?
N4 C16 N6 C14 122(2) . . . . ?
N4 C16 N6 N3 -61(2) . . . . ?
N4 C16 N5 C9 -106.1(18) . . . . ?
N4 C16 N5 N2 77.5(17) . . . . ?
N4 N1 C2 C1 179.4(13) . . . . ?
N4 N1 C2 C3 -2.0(17) . . . . ?
C2 N1 N4 C16 -177.4(9) . . . . ?
C2 N1 N4 C4 3.8(15) . . . . ?
C2 C3 C4 N4 2.7(17) . . . . ?
C2 C3 C4 C5 -169.5(15) . . . . ?
C1 C2 C3 C4 178.1(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT082_crtpmstar_bf4_100k  
; 
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The high R1 value is resulted from the poor data quality 
after phase transition upon cooling.
;
_vrf_PLAT084_crtpmstar_bf4_100k  
; 
PROBLEM:  High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The high wR2 value is resulted from the bad diffracting nature 
of the sample due to the poor fit of the reflections after phase transition.
;
# end Validation Reply Form
