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

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

data_20211117_nbof5_cu_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2190367'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cu F6 N5.33 Nb O2'
_chemical_formula_weight         633.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   17.5990(5)
_cell_length_b                   17.5990(5)
_cell_length_c                   17.5990(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5450.8(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    184(2)
_cell_measurement_reflns_used    5762
_cell_measurement_theta_min      2.510
_cell_measurement_theta_max      68.157

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.753
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      184(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11784
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.552
_diffrn_reflns_theta_max         68.151
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             924
_reflns_number_gt                797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1792P)²+22.2989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         924
_refine_ls_number_parameters     48
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.2333
_refine_ls_wR_factor_gt          0.2258
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Nb01 Nb 0.000000 0.500000 1.000000 0.0342(5) Uani 1 8 d S TU P . .
Cu02 Cu 0.250000 0.500000 1.000000 0.0327(6) Uani 1 8 d S TU P . .
O1 O 0.1089(3) 0.500000 1.000000 0.0232(11) Uani 0.5 4 d S TU P A 2
N004 N 0.250000 0.250000 0.750000 0.023(2) Uani 1 6 d S TU P . .
N005 N 0.250000 0.41868(19) 0.91868(19) 0.0249(11) Uani 1 2 d S TU P . .
C006 C 0.250000 0.3063(2) 0.8063(2) 0.0259(13) Uani 1 2 d S TU P . .
F0 F 0.000000 0.4102(16) 0.9380(16) 0.081(6) Uani 0.5 2 d S TU P A 2
C008 C 0.1825(3) 0.3341(3) 0.8363(3) 0.0423(14) Uani 1 1 d . U . . .
H008 H 0.135108 0.315175 0.818782 0.051 Uiso 1 1 calc R U . . .
C009 C 0.1850(3) 0.3896(3) 0.8918(3) 0.0431(13) Uani 1 1 d . U . . .
H009 H 0.138326 0.408028 0.911808 0.052 Uiso 1 1 calc R U . . .
F3 F 0.000000 0.4327(16) 0.9133(16) 0.081(6) Uani 0.5 2 d S TU P A 1
F1 F 0.1089(3) 0.500000 1.000000 0.0232(11) Uani 0.5 4 d S TU 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
Nb01 O1 1.916(5) 25_567 ?
Nb01 O1 1.916(5) . ?
Nb01 F1 1.916(5) . ?
Nb01 F0 1.92(3) 25_567 ?
Nb01 F0 1.92(3) 26_557 ?
Nb01 F0 1.92(3) 2_565 ?
Nb01 F0 1.92(3) . ?
Nb01 F3 1.93(3) . ?
Nb01 F3 1.93(3) 25_567 ?
Nb01 F3 1.93(3) 26_557 ?
Nb01 F3 1.93(3) 2_565 ?
Cu02 N005 2.024(5) . ?
Cu02 N005 2.024(5) 4_567 ?
Cu02 N005 2.024(5) 26_557 ?
Cu02 N005 2.024(5) 27_565 ?
N004 C006 1.401(6) . ?
N004 C006 1.401(6) 8_656 ?
N004 C006 1.401(6) 11_566 ?
N005 C009 1.340(6) . ?
N005 C009 1.340(6) 18_545 ?
C006 C008 1.389(6) 18_545 ?
C006 C008 1.389(6) . ?
C008 C009 1.382(7) . ?
C008 H008 0.9500 . ?
C009 H009 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
O1 Nb01 O1 180.0 25_567 . ?
F1 Nb01 F0 90.000(11) . 25_567 ?
O1 Nb01 F0 90.000(8) 25_567 26_557 ?
O1 Nb01 F0 90.000(2) . 26_557 ?
F1 Nb01 F0 90.000(2) . 26_557 ?
F0 Nb01 F0 110.8(15) 25_567 26_557 ?
F1 Nb01 F0 90.000(8) . 2_565 ?
O1 Nb01 F0 90.000(11) 25_567 . ?
O1 Nb01 F0 90.000(3) . . ?
F0 Nb01 F0 180.0 25_567 . ?
F0 Nb01 F0 69.2(15) 26_557 . ?
F0 Nb01 F0 110.8(15) 2_565 . ?
F1 Nb01 F3 90.000(4) . . ?
F1 Nb01 F3 90.000(10) . 25_567 ?
F3 Nb01 F3 180.0 . 25_567 ?
O1 Nb01 F3 90.000(7) 25_567 26_557 ?
O1 Nb01 F3 90.000(3) . 26_557 ?
F1 Nb01 F3 90.000(3) . 26_557 ?
F0 Nb01 F3 93.2(7) 25_567 26_557 ?
F0 Nb01 F3 17.6(13) 26_557 26_557 ?
F0 Nb01 F3 162.4(13) 2_565 26_557 ?
F0 Nb01 F3 86.8(7) . 26_557 ?
F3 Nb01 F3 104.4(14) . 26_557 ?
F3 Nb01 F3 75.6(14) 25_567 26_557 ?
F1 Nb01 F3 90.000(7) . 2_565 ?
F3 Nb01 F3 75.6(14) . 2_565 ?
F3 Nb01 F3 104.4(14) 25_567 2_565 ?
F3 Nb01 F3 180.0 26_557 2_565 ?
N005 Cu02 N005 180.0 . 4_567 ?
N005 Cu02 N005 90.000(1) . 26_557 ?
N005 Cu02 N005 90.000(1) 4_567 26_557 ?
N005 Cu02 N005 90.000(1) . 27_565 ?
N005 Cu02 N005 90.0 4_567 27_565 ?
N005 Cu02 N005 180.0 26_557 27_565 ?
C006 N004 C006 120.000(1) . 8_656 ?
C006 N004 C006 120.000(1) . 11_566 ?
C006 N004 C006 120.000(1) 8_656 11_566 ?
C009 N005 C009 117.4(5) . 18_545 ?
C009 N005 Cu02 121.3(3) . . ?
C009 N005 Cu02 121.3(3) 18_545 . ?
C008 C006 C008 117.6(6) 18_545 . ?
C008 C006 N004 121.2(3) 18_545 . ?
C008 C006 N004 121.2(3) . . ?
C006 C008 C009 119.4(5) . . ?
C006 C008 H008 120.3 . . ?
C009 C008 H008 120.3 . . ?
N005 C009 C008 123.1(5) . . ?
N005 C009 H009 118.5 . . ?
C008 C009 H009 118.5 . . ?

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
C006 N004 C006 C008 -143.4(3) 8_656 . . 18_545 ?
C006 N004 C006 C008 36.6(3) 11_566 . . 18_545 ?
C006 N004 C006 C008 36.6(3) 8_656 . . . ?
C006 N004 C006 C008 -143.4(3) 11_566 . . . ?
C008 C006 C008 C009 -0.1(4) 18_545 . . . ?
N004 C006 C008 C009 179.9(4) . . . . ?
C009 N005 C009 C008 -0.1(4) 18_545 . . . ?
Cu02 N005 C009 C008 179.9(4) . . . . ?
C006 C008 C009 N005 0.1(8) . . . . ?

_refine_diff_density_max         1.645
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_20211116_jyj_sif6_100k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2190371'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Cu N5.333, 2(F3 Si0.5), 2(C6 H8)'
_chemical_formula_sum            'C32 H32 Cu F6 N5.33 Si'
_chemical_formula_weight         696.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   17.5254(5)
_cell_length_b                   17.5254(5)
_cell_length_c                   17.5254(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5382.7(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      5.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9127
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.272
_diffrn_reflns_theta_min         5.047
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                874
_reflns_number_total             915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         915
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.173
_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)+(0.1295P)²+7.0383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.1993
_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. Restrained distances
 C5-C4 = C8-C7
 1.18 with sigma of 0.01
 C8-C9 = C5-C6
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C9, C8, C7, C4, C5, C6, Si1, F3, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C4(0.25) H4(0.25) C6(0.25) H6A(0.25) H6B(0.25) H6C(0.25) C5(0.25)
 C8(0.25) C9(0.25) H9A(0.25) H9B(0.25) H9C(0.25) C7(0.25) H7(0.25)
6.a Riding coordinates:
 C4(H4), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C7(H7)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 1.000000 0.250000 0.0148(5) Uani 1 8 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.0126(6) Uani 1 8 d S TU P . .
F3 F 0.500000 1.000000 0.40259(18) 0.0156(7) Uani 1 4 d S TU P . .
F1 F 0.56700(18) 1.06793(18) 0.500000 0.0438(10) Uani 1 2 d S TU P . .
N2 N 0.41919(13) 0.91919(13) 0.250000 0.0158(8) Uani 1 2 d S TU P . .
N1 N 0.250000 0.750000 0.250000 0.0191(14) Uani 1 6 d S TU P . .
C1 C 0.30698(15) 0.80698(15) 0.250000 0.0163(9) Uani 1 2 d S TU P . .
C2 C 0.33483(17) 0.83640(17) 0.18222(17) 0.0230(7) Uani 1 1 d . U . . .
H2 H 0.315540 0.818793 0.134720 0.028 Uiso 1 1 calc R U . . .
C3 C 0.39099(18) 0.89166(17) 0.18441(17) 0.0214(7) Uani 1 1 d . U . . .
H3 H 0.410398 0.910916 0.137602 0.026 Uiso 1 1 calc R U . . .
C4 C 0.705(4) 1.158(2) 0.500000 0.246(16) Uani 0.5 2 d DS TU P A 2
H4 H 0.709528 1.103918 0.500000 0.296 Uiso 0.5 2 d R U P A 2
C6 C 0.691(2) 1.313(2) 0.500000 0.161(10) Uani 0.5 2 d DS TU P A 2
H6A H 0.686678 1.330938 0.447280 0.241 Uiso 0.25 1 d R U P A 2
H6B H 0.642068 1.321238 0.526360 0.241 Uiso 0.25 1 d R U P A 2
H6C H 0.731298 1.340658 0.526360 0.241 Uiso 0.25 1 d R U P A 2
C5 C 0.699(3) 1.226(2) 0.500000 0.204(11) Uani 0.5 2 d DS TU P A 2
C8 C 0.7284(11) 1.3513(10) 0.500000 0.079(4) Uani 0.5 2 d DS TU P B 1
C9 C 0.7397(17) 1.4373(11) 0.500000 0.117(7) Uani 0.5 2 d DS TU P B 1
H9A H 0.742475 1.455763 0.447280 0.175 Uiso 0.25 1 d R U P B 1
H9B H 0.697365 1.462643 0.526360 0.175 Uiso 0.25 1 d R U P B 1
H9C H 0.787675 1.448873 0.526360 0.175 Uiso 0.25 1 d R U P B 1
C7 C 0.7231(10) 1.2837(10) 0.500000 0.069(4) Uani 0.5 2 d DS TU P B 1
H7 H 0.718835 1.229643 0.500000 0.083 Uiso 0.5 2 d R U P B 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
Cu1 N2 2.003(3) . ?
Cu1 N2 2.003(3) 28_655 ?
Cu1 N2 2.003(3) 2_675 ?
Cu1 N2 2.003(3) 27_575 ?
Si1 F3 1.707(3) 25_676 ?
Si1 F3 1.707(3) . ?
Si1 F1 1.672(3) 3_656 ?
Si1 F1 1.672(3) 27_575 ?
Si1 F1 1.672(3) . ?
Si1 F1 1.672(3) 25_676 ?
N2 C3 1.341(3) . ?
N2 C3 1.341(3) 13_455 ?
N1 C1 1.412(4) 6_566 ?
N1 C1 1.412(4) . ?
N1 C1 1.412(4) 12_665 ?
C1 C2 1.384(3) . ?
C1 C2 1.384(3) 13_455 ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C4 0.00(17) 26_556 ?
C4 H4 0.9502 . ?
C4 C5 1.188(10) . ?
C6 C6 0.00(8) 26_556 ?
C6 H6A 0.9800 . ?
C6 H6A 0.9800 26_556 ?
C6 H6B 0.9799 . ?
C6 H6B 0.9799 26_556 ?
C6 H6C 0.9802 . ?
C6 H6C 0.9802 26_556 ?
C6 C5 1.54(2) . ?
C8 C8 0.00(3) 26_556 ?
C8 C9 1.521(17) . ?
C8 C7 1.189(10) . ?
C8 C7 1.189(10) 26_556 ?
C9 H9A 0.9800 . ?
C9 H9A 0.9800 26_556 ?
C9 H9B 0.9804 . ?
C9 H9B 0.9804 26_556 ?
C9 H9C 0.9802 . ?
C9 H9C 0.9802 26_556 ?
C7 C7 0.00(5) 26_556 ?
C7 H7 0.9498 . ?

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 Cu1 N2 180.0 . 2_675 ?
N2 Cu1 N2 90.000(1) 2_675 27_575 ?
N2 Cu1 N2 90.0 . 27_575 ?
N2 Cu1 N2 90.0 . 28_655 ?
N2 Cu1 N2 180.0 28_655 27_575 ?
N2 Cu1 N2 90.000(1) 2_675 28_655 ?
F3 Si1 F3 180.0 . 25_676 ?
F1 Si1 F3 90.0 27_575 . ?
F1 Si1 F3 90.0 27_575 25_676 ?
F1 Si1 F3 90.000(1) 25_676 25_676 ?
F1 Si1 F3 90.0 3_656 . ?
F1 Si1 F3 90.0 3_656 25_676 ?
F1 Si1 F3 90.000(1) . 25_676 ?
F1 Si1 F3 90.000(1) . . ?
F1 Si1 F3 90.000(1) 25_676 . ?
F1 Si1 F1 89.2(3) 25_676 27_575 ?
F1 Si1 F1 90.8(3) . 27_575 ?
F1 Si1 F1 180.0 . 25_676 ?
F1 Si1 F1 89.2(3) . 3_656 ?
F1 Si1 F1 90.8(3) 25_676 3_656 ?
F1 Si1 F1 180.0 27_575 3_656 ?
C3 N2 Cu1 121.00(17) 13_455 . ?
C3 N2 Cu1 121.00(17) . . ?
C3 N2 C3 118.0(3) 13_455 . ?
C1 N1 C1 120.0 6_566 12_665 ?
C1 N1 C1 120.0 12_665 . ?
C1 N1 C1 120.0 6_566 . ?
C2 C1 N1 120.85(18) 13_455 . ?
C2 C1 N1 120.85(18) . . ?
C2 C1 C2 118.3(4) . 13_455 ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
N2 C3 C2 122.6(3) . . ?
N2 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C4 C4 H4 0.0 26_556 . ?
C4 C4 C5 0(10) 26_556 . ?
C5 C4 H4 179.6 . . ?
C6 C6 H6A 0.0 26_556 . ?
C6 C6 H6B 0.0 26_556 . ?
C6 C6 H6C 0.0 26_556 . ?
C6 C6 C5 0(10) 26_556 . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 103.8 . . ?
C5 C6 H6C 115.1 . . ?
C4 C5 C4 0.0(3) 26_556 . ?
C4 C5 C6 179(7) 26_556 . ?
C4 C5 C6 179(7) . . ?
C6 C5 C6 0(3) 26_556 . ?
C8 C8 H6A 0(10) 26_556 26_556 ?
C8 C8 H6C 0(10) 26_556 26_556 ?
C8 C8 C9 0(10) 26_556 . ?
C8 C8 C7 0(10) 26_556 26_556 ?
C8 C8 C7 0(10) 26_556 . ?
C9 C8 H6A 111(2) . 26_556 ?
C9 C8 H6C 111(5) . 26_556 ?
C7 C8 H6A 70.4(18) 26_556 26_556 ?
C7 C8 H6A 70.4(18) . 26_556 ?
C7 C8 H6C 69(5) 26_556 26_556 ?
C7 C8 H6C 69(5) . 26_556 ?
C7 C8 C9 177(2) . . ?
C7 C8 C9 177(2) 26_556 . ?
C7 C8 C7 0.0(17) 26_556 . ?
C8 C9 C8 0.0(15) 26_556 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9A 109.474(6) . 26_556 ?
C8 C9 H9A 109.5 26_556 . ?
C8 C9 H9A 109.474(6) 26_556 26_556 ?
C8 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 26_556 . ?
C8 C9 H9B 110.5(11) 26_556 26_556 ?
C8 C9 H9B 110.5(11) . 26_556 ?
C8 C9 H9C 108.4 26_556 . ?
C8 C9 H9C 108.4(11) 26_556 26_556 ?
C8 C9 H9C 108.4(11) . 26_556 ?
C8 C9 H9C 108.4 . . ?
H9A C9 H9A 141.0 . 26_556 ?
H9A C9 H9B 109.4 26_556 26_556 ?
H9A C9 H9B 109.4 . . ?
H9A C9 H9B 56.2 . 26_556 ?
H9A C9 H9C 109.5 26_556 26_556 ?
H9A C9 H9C 109.5 . . ?
H9A C9 H9C 56.3 . 26_556 ?
H9B C9 H9A 56.2 . 26_556 ?
H9B C9 H9B 56.2 . 26_556 ?
H9B C9 H9C 141.1 . 26_556 ?
H9B C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 26_556 26_556 ?
H9C C9 H9A 56.3 . 26_556 ?
H9C C9 H9B 141.1 . 26_556 ?
H9C C9 H9C 56.2 . 26_556 ?
C8 C7 H6A 56.2(16) . 26_556 ?
C8 C7 H6A 56.2(16) 26_556 26_556 ?
C8 C7 H6C 24.9(10) . 26_556 ?
C8 C7 H6C 24.9(10) 26_556 26_556 ?
C8 C7 C8 0.00(14) 26_556 . ?
C8 C7 H7 179.9 . . ?
C8 C7 H7 179.9 26_556 . ?
C7 C7 H6A 0(10) 26_556 26_556 ?
C7 C7 H6C 0(10) 26_556 26_556 ?
C7 C7 C8 0(10) 26_556 . ?
C7 C7 C8 0(10) 26_556 26_556 ?
C7 C7 H7 0.0 26_556 . ?
H7 C7 H6A 123.8 . 26_556 ?
H7 C7 H6C 155.1 . 26_556 ?

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
Cu1 N2 C3 C2 -179.5(2) . . . . ?
N1 C1 C2 C3 -179.5(2) . . . . ?
C1 N1 C1 C2 -143.79(15) 6_566 . . 13_455 ?
C1 N1 C1 C2 36.20(15) 6_566 . . . ?
C1 N1 C1 C2 36.21(15) 12_665 . . 13_455 ?
C1 N1 C1 C2 -143.80(15) 12_665 . . . ?
C1 C2 C3 N2 -1.1(4) . . . . ?
C2 C1 C2 C3 0.5(2) 13_455 . . . ?
C3 N2 C3 C2 0.5(2) 13_455 . . . ?
C8 C8 C7 C7 0.0 26_556 . . 26_556 ?
C7 C8 C7 C8 0(100) 26_556 . . 26_556 ?

_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_2022032901_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2190368'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H96 Cu6 N32, 12(F3 Si0.5)'
_chemical_formula_sum            'C120 H96 Cu6 F36 N32 Si6'
_chemical_formula_weight         3220.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   17.5318(3)
_cell_length_b                   17.5318(3)
_cell_length_c                   17.5318(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5388.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.739
_cell_measurement_theta_min      7.351
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8895.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                887
_reflns_number_total             1142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.133
_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)+(0.0940P)²+6.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F0)
3. Others
 Sof(F0)=0.5*(1-FVAR(2))
 Sof(F1)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008)
;
_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
Cu01 Cu 0.0000 0.5000 0.7500 0.0310(4) Uani 1 8 d S T P . .
Si02 Si 0.0000 0.5000 0.5000 0.0262(5) Uani 1 8 d S T P . .
F003 F 0.0000 0.5000 0.5976(2) 0.0361(8) Uani 1 4 d S T P A .
N004 N 0.08106(13) 0.58106(13) 0.7500 0.0316(8) Uani 1 2 d S T P . .
N005 N 0.2500 0.7500 0.7500 0.0341(14) Uani 1 6 d S T P . .
C006 C 0.19326(15) 0.69326(15) 0.7500 0.0297(9) Uani 1 2 d S T P . .
C007 C 0.1065(2) 0.6111(2) 0.81470(19) 0.0457(9) Uani 1 1 d . . . . .
H007 H 0.0856 0.5942 0.8604 0.055 Uiso 1 1 calc R . . . .
C008 C 0.1625(2) 0.6663(2) 0.81718(18) 0.0467(9) Uani 1 1 d . . . . .
H008 H 0.1793 0.6852 0.8638 0.056 Uiso 1 1 calc R . . . .
F0 F -0.0847(5) 0.4557(5) 0.5000 0.073(2) Uani 0.531(8) 2 d S T P A 2
F1 F -0.0431(6) 0.4152(6) 0.5000 0.073(2) Uani 0.469(8) 2 d S T 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
Cu01 N004 2.010(3) . ?
Cu01 N004 2.010(3) 2_565 ?
Cu01 N004 2.010(3) 27_565 ?
Cu01 N004 2.010(3) 28 ?
Si02 F003 1.710(3) . ?
Si02 F003 1.710(3) 25_566 ?
Si02 F0 1.675(7) 25_566 ?
Si02 F0 1.675(7) . ?
Si02 F0 1.675(7) 27_565 ?
Si02 F0 1.675(7) 3_556 ?
Si02 F1 1.668(9) 27_565 ?
Si02 F1 1.668(9) 3_556 ?
Si02 F1 1.668(9) 25_566 ?
Si02 F1 1.668(9) . ?
N004 C007 1.328(4) 13_456 ?
N004 C007 1.328(4) . ?
N005 C006 1.407(4) . ?
N005 C006 1.407(4) 10_656 ?
N005 C006 1.407(4) 7_665 ?
C006 C008 1.379(4) . ?
C006 C008 1.379(4) 13_456 ?
C007 H007 0.9300 . ?
C007 C008 1.378(4) . ?
C008 H008 0.9300 . ?
F0 F0 1.552(19) 27_565 ?
F1 F1 1.51(2) 3_556 ?

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
N004 Cu01 N004 180.0 . 2_565 ?
N004 Cu01 N004 90.0 2_565 28 ?
N004 Cu01 N004 90.0 2_565 27_565 ?
N004 Cu01 N004 180.0 28 27_565 ?
N004 Cu01 N004 90.0 . 27_565 ?
N004 Cu01 N004 90.000(1) . 28 ?
F003 Si02 F003 180.0 25_566 . ?
F0 Si02 F003 90.0 . . ?
F0 Si02 F003 90.0 3_556 25_566 ?
F0 Si02 F003 90.0 . 25_566 ?
F0 Si02 F003 90.0 27_565 . ?
F0 Si02 F003 90.0 3_556 . ?
F0 Si02 F003 90.0 27_565 25_566 ?
F0 Si02 F003 90.0 25_566 . ?
F0 Si02 F003 90.0 25_566 25_566 ?
F0 Si02 F0 180.0 27_565 3_556 ?
F0 Si02 F0 55.2(8) 27_565 . ?
F0 Si02 F0 55.2(8) 25_566 3_556 ?
F0 Si02 F0 180.0(5) 25_566 . ?
F0 Si02 F0 124.8(8) 25_566 27_565 ?
F0 Si02 F0 124.8(8) 3_556 . ?
F1 Si02 F003 90.000(1) 25_566 25_566 ?
F1 Si02 F003 90.0 27_565 25_566 ?
F1 Si02 F003 90.0 . . ?
F1 Si02 F003 90.0 27_565 . ?
F1 Si02 F003 90.0 . 25_566 ?
F1 Si02 F003 90.0 25_566 . ?
F1 Si02 F003 90.0 3_556 . ?
F1 Si02 F003 90.0 3_556 25_566 ?
F1 Si02 F1 180.0 27_565 3_556 ?
F1 Si02 F1 126.1(9) 25_566 3_556 ?
F1 Si02 F1 53.9(9) 3_556 . ?
F1 Si02 F1 53.9(9) 25_566 27_565 ?
F1 Si02 F1 180.0 25_566 . ?
F1 Si02 F1 126.1(9) 27_565 . ?
C007 N004 Cu01 121.21(18) 13_456 . ?
C007 N004 Cu01 121.21(18) . . ?
C007 N004 C007 117.6(4) 13_456 . ?
C006 N005 C006 120.0 10_656 7_665 ?
C006 N005 C006 120.0 10_656 . ?
C006 N005 C006 120.0 7_665 . ?
C008 C006 N005 121.27(18) 13_456 . ?
C008 C006 N005 121.28(18) . . ?
C008 C006 C008 117.5(4) . 13_456 ?
N004 C007 H007 118.5 . . ?
N004 C007 C008 123.0(3) . . ?
C008 C007 H007 118.5 . . ?
C006 C008 H008 120.3 . . ?
C007 C008 C006 119.5(3) . . ?
C007 C008 H008 120.3 . . ?
F0 F0 Si02 62.4(4) 27_565 . ?
F1 F1 Si02 63.1(4) 3_556 . ?

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
Cu01 N004 C007 C008 179.4(3) . . . . ?
F003 Si02 F0 F0 90.0 . . . 27_565 ?
F003 Si02 F0 F0 -90.000(0) 25_566 . . 27_565 ?
F003 Si02 F1 F1 90.0 25_566 . . 3_556 ?
F003 Si02 F1 F1 -90.0 . . . 3_556 ?
N004 C007 C008 C006 1.2(6) . . . . ?
N005 C006 C008 C007 179.4(3) . . . . ?
C006 N005 C006 C008 -142.43(19) 10_656 . . 13_456 ?
C006 N005 C006 C008 -142.43(19) 7_665 . . . ?
C006 N005 C006 C008 37.57(19) 10_656 . . . ?
C006 N005 C006 C008 37.57(19) 7_665 . . 13_456 ?
C007 N004 C007 C008 -0.6(3) 13_456 . . . ?
C008 C006 C008 C007 -0.6(3) 13_456 . . . ?
F0 Si02 F0 F0 180.0 3_556 . . 27_565 ?
F1 Si02 F1 F1 180.0 27_565 . . 3_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.020 -0.262 -0.284 2802.7 1122.0 ?

_shelx_SHELXL_version_number     2014/7

_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_2022032902_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2190369'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H96 Cu6 N32, 12(F3 Si0.5)'
_chemical_formula_sum            'C120 H96 Cu6 F36 N32 Si6'
_chemical_formula_weight         3220.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   17.5267(3)
_cell_length_b                   17.5267(3)
_cell_length_c                   17.5267(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5383.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.424
_cell_measurement_theta_min      2.599
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.9024.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20244
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                904
_reflns_number_total             1141
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.131
_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)+(0.0990P)²+6.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2A) = Uanis(F2B)
3. Others
 Sof(F2B)=0.5*(1-FVAR(2))
 Sof(F2A)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_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
Cu1 Cu 1.0000 0.2500 0.5000 0.0315(4) Uani 1 8 d S T P . .
Si1 Si 1.0000 0.5000 0.5000 0.0265(5) Uani 1 8 d S T P . .
F1 F 1.0000 0.4026(2) 0.5000 0.0357(8) Uani 1 4 d S T P A .
N1 N 0.91894(13) 0.2500 0.41894(13) 0.0311(8) Uani 1 2 d S T P . .
C3 C 0.80694(15) 0.2500 0.30694(15) 0.0299(9) Uani 1 2 d S T P . .
N2 N 0.7500 0.2500 0.2500 0.0332(14) Uani 1 6 d S T P . .
C1 C 0.8932(2) 0.1851(2) 0.3889(2) 0.0466(9) Uani 1 1 d . . . . .
H1 H 0.9139 0.1394 0.4060 0.056 Uiso 1 1 calc R . . . .
C2 C 0.8375(2) 0.18248(18) 0.3338(2) 0.0467(9) Uani 1 1 d . . . . .
H2 H 0.8206 0.1359 0.3148 0.056 Uiso 1 1 calc R . . . .
F2B F 0.9155(5) 0.5000 0.4544(5) 0.076(2) Uani 0.551(8) 2 d S T P A 2
F2A F 0.9594(6) 0.5000 0.4146(7) 0.076(2) Uani 0.449(8) 2 d S T 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
Cu1 N1 2.009(3) 3_756 ?
Cu1 N1 2.009(3) 26_556 ?
Cu1 N1 2.009(3) 28_755 ?
Cu1 N1 2.009(3) . ?
Si1 F1 1.707(3) . ?
Si1 F1 1.707(3) 25_766 ?
Si1 F2B 1.683(7) 2_765 ?
Si1 F2B 1.683(7) . ?
Si1 F2B 1.683(7) 25_766 ?
Si1 F2B 1.683(7) 26_556 ?
Si1 F2A 1.657(10) 25_766 ?
Si1 F2A 1.657(10) . ?
Si1 F2A 1.657(10) 26_556 ?
Si1 F2A 1.657(10) 2_765 ?
N1 C1 1.333(4) . ?
N1 C1 1.333(4) 22_554 ?
C3 N2 1.411(4) . ?
C3 C2 1.381(4) . ?
C3 C2 1.381(4) 22_554 ?
N2 C3 1.411(4) 10_656 ?
N2 C3 1.411(4) 7_665 ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C2 H2 0.9300 . ?
F2B F2B 1.599(19) 26_556 ?
F2A F2A 1.42(2) 2_765 ?

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 Cu1 N1 180.0 3_756 . ?
N1 Cu1 N1 180.0 28_755 26_556 ?
N1 Cu1 N1 90.0 3_756 28_755 ?
N1 Cu1 N1 90.0 . 26_556 ?
N1 Cu1 N1 90.000(1) . 28_755 ?
N1 Cu1 N1 90.0 3_756 26_556 ?
F1 Si1 F1 180.0 . 25_766 ?
F2B Si1 F1 90.000(1) 26_556 25_766 ?
F2B Si1 F1 90.000(1) 25_766 25_766 ?
F2B Si1 F1 90.0 25_766 . ?
F2B Si1 F1 90.000(1) . 25_766 ?
F2B Si1 F1 90.000(1) 2_765 . ?
F2B Si1 F1 90.000(1) 2_765 25_766 ?
F2B Si1 F1 90.000(1) . . ?
F2B Si1 F1 90.000(1) 26_556 . ?
F2B Si1 F2B 56.7(7) 25_766 2_765 ?
F2B Si1 F2B 56.7(7) . 26_556 ?
F2B Si1 F2B 180.0 . 25_766 ?
F2B Si1 F2B 123.3(7) . 2_765 ?
F2B Si1 F2B 123.3(7) 25_766 26_556 ?
F2B Si1 F2B 180.0 2_765 26_556 ?
F2A Si1 F1 90.000(1) 2_765 25_766 ?
F2A Si1 F1 90.000(1) 26_556 25_766 ?
F2A Si1 F1 90.000(1) 25_766 25_766 ?
F2A Si1 F1 90.000(1) . 25_766 ?
F2A Si1 F1 90.000(1) 2_765 . ?
F2A Si1 F1 90.000(1) 26_556 . ?
F2A Si1 F1 90.000(1) . . ?
F2A Si1 F1 90.000(1) 25_766 . ?
F2A Si1 F2A 180.0 26_556 2_765 ?
F2A Si1 F2A 50.9(9) 25_766 26_556 ?
F2A Si1 F2A 180.0 25_766 . ?
F2A Si1 F2A 50.9(9) 2_765 . ?
F2A Si1 F2A 129.1(9) 25_766 2_765 ?
F2A Si1 F2A 129.1(9) 26_556 . ?
C1 N1 Cu1 121.29(18) . . ?
C1 N1 Cu1 121.29(18) 22_554 . ?
C1 N1 C1 117.4(4) . 22_554 ?
C2 C3 N2 120.98(19) 22_554 . ?
C2 C3 N2 120.98(19) . . ?
C2 C3 C2 118.0(4) 22_554 . ?
C3 N2 C3 120.0 7_665 . ?
C3 N2 C3 120.0 10_656 . ?
C3 N2 C3 120.0 7_665 10_656 ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
F2B F2B Si1 61.6(4) 26_556 . ?
F2A F2A Si1 64.6(4) 2_765 . ?

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
Cu1 N1 C1 C2 179.5(3) . . . . ?
F1 Si1 F2B F2B 90.000(1) . . . 26_556 ?
F1 Si1 F2B F2B -90.000(1) 25_766 . . 26_556 ?
F1 Si1 F2A F2A 90.000(1) 25_766 . . 2_765 ?
F1 Si1 F2A F2A -90.000(1) . . . 2_765 ?
N1 C1 C2 C3 1.0(6) . . . . ?
N2 C3 C2 C1 179.6(3) . . . . ?
C1 N1 C1 C2 -0.5(3) 22_554 . . . ?
C2 C3 N2 C3 37.5(2) 22_554 . . 10_656 ?
C2 C3 N2 C3 -142.5(2) . . . 10_656 ?
C2 C3 N2 C3 -142.5(2) 22_554 . . 7_665 ?
C2 C3 N2 C3 37.5(2) . . . 7_665 ?
C2 C3 C2 C1 -0.4(3) 22_554 . . . ?
F2B Si1 F2B F2B 180.000(1) 2_765 . . 26_556 ?
F2A Si1 F2A F2A 180.000(2) 26_556 . . 2_765 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.377 -0.941 -0.836 2788.1 1066.6 MeOH-H2O

_shelx_SHELXL_version_number     2014/7

_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_20220627jyj_sif6_c3h6_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2190372'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.17(C120 H96 Cu6 N32), 2(F3 Si0.5), 4(C2.25 H4.5)'
_chemical_formula_sum            'C29 H34 Cu F6 N5.33 Si'
_chemical_formula_weight         662.91
_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'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   17.4998(5)
_cell_length_b                   17.4998(5)
_cell_length_c                   17.4998(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5359.2(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.9107.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2054
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                916
_reflns_number_total             1135
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0926
_refine_ls_restrained_S_all      0.992
_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)+(0.1940P)²+35.7330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2925
_refine_ls_wR_factor_ref         0.3134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C4
 1.5 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 C7-C6
 1.32 with sigma of 0.02
 C5-C6
 1.32 with sigma of 0.02
 C4-C8
 2 with sigma of 0.04
 C4-C6
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(F4) = Uanis(F3)
4. Others
 Fixed Sof: F4(0.25) F3(0.25) C6(0.375) H6BC(0.1875) H6BD(0.1875) H6AA(0.1875)
 H6AB(0.1875) C7(0.1875) H7(0.1875) C8(0.1875) H8A(0.1875) H8B(0.1875)
 H8C(0.1875) C4(0.1875) H4A(0.1875) H4B(0.1875) H4C(0.1875) C5(0.1875)
 H5(0.1875)
5.a Riding coordinates:
 C6(H6BC,H6BD), C6(H6AA,H6AB), C7(H7), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C5(H5)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.0000 0.5000 0.0147(6) Uani 1 8 d S TU P . .
Si1 Si 0.5000 0.0000 0.5000 0.0112(8) Uani 1 8 d S TU P . .
F2 F 0.4025(3) 0.0000 0.5000 0.0155(12) Uani 1 4 d S TU P A .
F4 F 0.5000 -0.0772(9) 0.4429(9) 0.026(2) Uani 0.5 2 d S TU P A 2
N2 N 0.2500 0.0806(2) 0.5806(2) 0.0158(12) Uani 1 2 d S TU P . .
N1 N 0.2500 0.2500 0.7500 0.0153(19) Uani 1 6 d S TU P . .
C3 C 0.2500 0.1931(3) 0.6931(3) 0.0155(13) Uani 1 2 d S TU P . .
C1 C 0.3162(3) 0.1090(3) 0.6081(3) 0.0217(11) Uani 1 1 d . U . . .
H1 H 0.3631 0.0900 0.5884 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3181(3) 0.1651(3) 0.6641(3) 0.0215(11) Uani 1 1 d . U . . .
H2 H 0.3656 0.1840 0.6823 0.026 Uiso 1 1 calc R . . . .
F3 F 0.5000 -0.0577(9) 0.4226(9) 0.026(2) Uani 0.5 2 d S TU P A 1
C6 C 0.5000 -0.1069(5) 0.2825(5) 0.0168(16) Uani 0.75 2 d DS TU P . .
H6BC H 0.5000 -0.1275 0.3283 0.020 Uiso 0.375 2 d RS T P B 2
H6BD H 0.5000 -0.0568 0.2774 0.020 Uiso 0.375 2 d RS T P B 2
H6AA H 0.5000 -0.0731 0.2452 0.020 Uiso 0.375 2 d RS T P C 1
H6AB H 0.5000 -0.0915 0.3304 0.020 Uiso 0.375 2 d RS T P C 1
C7 C 0.5000 -0.1523(16) 0.2207(15) 0.056(4) Uani 0.375 2 d DS TU P D 2
H7 H 0.5000 -0.1187 0.1781 0.067 Uiso 0.375 2 d RS T P D 2
C8 C 0.5000 -0.2329(15) 0.1914(17) 0.058(5) Uani 0.375 2 d DS TU P D 2
H8A H 0.5457 -0.2591 0.2103 0.087 Uiso 0.1875 1 d R . . D 2
H8B H 0.4543 -0.2591 0.2103 0.087 Uiso 0.1875 1 d R . . D 2
H8C H 0.5000 -0.2334 0.1354 0.087 Uiso 0.375 2 d RS T P D 2
C4 C 0.5000 -0.2593(14) 0.3033(19) 0.066(6) Uani 0.375 2 d DS TU P D 1
H4A H 0.5457 -0.2648 0.3351 0.099 Uiso 0.1875 1 d R . . D 1
H4B H 0.4543 -0.2648 0.3351 0.099 Uiso 0.1875 1 d R . . D 1
H4C H 0.5000 -0.2988 0.2636 0.099 Uiso 0.375 2 d RS T P D 1
C5 C 0.5000 -0.1804(10) 0.2697(18) 0.054(4) Uani 0.375 2 d DS TU P D 1
H5 H 0.5000 -0.1854 0.2157 0.064 Uiso 0.375 2 d RS T P D 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
Cu1 N2 1.994(6) 4_556 ?
Cu1 N2 1.994(6) 26_556 ?
Cu1 N2 1.994(6) 27 ?
Cu1 N2 1.994(6) . ?
Si1 F2 1.706(6) . ?
Si1 F2 1.706(6) 25_656 ?
Si1 F4 1.680(19) 2_655 ?
Si1 F4 1.680(19) 25_656 ?
Si1 F4 1.680(19) . ?
Si1 F4 1.680(19) 26_556 ?
Si1 F3 1.689(18) 2_655 ?
Si1 F3 1.689(18) 25_656 ?
Si1 F3 1.689(18) . ?
Si1 F3 1.689(18) 26_556 ?
N2 C1 1.349(6) 18_545 ?
N2 C1 1.349(6) . ?
N1 C3 1.407(6) . ?
N1 C3 1.407(6) 11_566 ?
N1 C3 1.407(6) 8_656 ?
C3 C2 1.386(6) 18_545 ?
C3 C2 1.386(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(7) . ?
C2 H2 0.9500 . ?
C6 H6BC 0.8800 . ?
C6 H6BD 0.8801 . ?
C6 H6AA 0.8800 . ?
C6 H6AB 0.8801 . ?
C6 C7 1.342(18) 28_655 ?
C6 C7 1.342(18) . ?
C6 C5 1.307(17) . ?
C7 C7 0.00(5) 28_655 ?
C7 H7 0.9497 . ?
C7 C8 1.500(19) . ?
C7 C8 1.500(19) 28_655 ?
C8 C7 1.500(19) 28_655 ?
C8 C8 0.00(7) 28_655 ?
C8 H8A 0.9799 . ?
C8 H8B 0.9799 . ?
C8 H8C 0.9802 . ?
C4 H4A 0.9799 . ?
C4 H4B 0.9799 . ?
C4 H4C 0.9799 . ?
C4 C5 1.500(18) . ?
C5 H5 0.9503 . ?

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 Cu1 N2 90.000(1) 4_556 27 ?
N2 Cu1 N2 90.0 27 . ?
N2 Cu1 N2 180.00(16) 4_556 . ?
N2 Cu1 N2 90.0 4_556 26_556 ?
N2 Cu1 N2 180.0 27 26_556 ?
N2 Cu1 N2 90.000(1) 26_556 . ?
F2 Si1 F2 180.0 . 25_656 ?
F4 Si1 F2 90.000(1) 2_655 . ?
F4 Si1 F2 90.000(1) 26_556 25_656 ?
F4 Si1 F2 90.000(2) . 25_656 ?
F4 Si1 F2 90.000(2) 25_656 25_656 ?
F4 Si1 F2 90.000(1) 26_556 . ?
F4 Si1 F2 90.000(1) 2_655 25_656 ?
F4 Si1 F2 90.000(2) . . ?
F4 Si1 F2 90.000(2) 25_656 . ?
F4 Si1 F4 107.0(9) . 2_655 ?
F4 Si1 F4 73.0(9) . 26_556 ?
F4 Si1 F4 107.0(9) 25_656 26_556 ?
F4 Si1 F4 73.0(9) 25_656 2_655 ?
F4 Si1 F4 180.0(9) 26_556 2_655 ?
F4 Si1 F4 180.0 . 25_656 ?
F3 Si1 F2 90.000(1) 2_655 . ?
F3 Si1 F2 90.000(1) 26_556 25_656 ?
F3 Si1 F2 90.000(1) 26_556 . ?
F3 Si1 F2 90.000(2) 25_656 . ?
F3 Si1 F2 90.000(1) 2_655 25_656 ?
F3 Si1 F2 90.000(2) . 25_656 ?
F3 Si1 F2 90.000(2) 25_656 25_656 ?
F3 Si1 F2 90.000(2) . . ?
F3 Si1 F3 106.6(9) 25_656 2_655 ?
F3 Si1 F3 73.4(9) 25_656 26_556 ?
F3 Si1 F3 73.4(9) . 2_655 ?
F3 Si1 F3 180.0 26_556 2_655 ?
F3 Si1 F3 180.0 . 25_656 ?
F3 Si1 F3 106.6(9) . 26_556 ?
C1 N2 Cu1 120.9(3) 18_545 . ?
C1 N2 Cu1 120.9(3) . . ?
C1 N2 C1 118.3(6) 18_545 . ?
C3 N1 C3 120.000(1) 8_656 11_566 ?
C3 N1 C3 120.000(1) . 8_656 ?
C3 N1 C3 120.000(1) . 11_566 ?
C2 C3 N1 120.6(3) 18_545 . ?
C2 C3 N1 120.6(3) . . ?
C2 C3 C2 118.7(6) 18_545 . ?
N2 C1 H1 118.9 . . ?
N2 C1 C2 122.3(5) . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
H6BC C6 H6BD 120.0 . . ?
H6AA C6 H6AB 120.0 . . ?
C7 C6 H6BC 119.4 . . ?
C7 C6 H6BC 119.4 28_655 . ?
C7 C6 H6BD 120.6 . . ?
C7 C6 H6BD 120.6 28_655 . ?
C7 C6 C7 0.0(16) 28_655 . ?
C5 C6 H6AA 122.4 . . ?
C5 C6 H6AB 117.6 . . ?
C6 C7 H7 105.4 . . ?
C6 C7 C8 146(3) . 28_655 ?
C6 C7 C8 146(3) . . ?
C7 C7 C6 0(10) 28_655 . ?
C7 C7 H7 0.0 28_655 . ?
C7 C7 C8 0(10) 28_655 28_655 ?
C7 C7 C8 0(10) 28_655 . ?
C8 C7 H7 108.2 . . ?
C8 C7 H7 108.2 28_655 . ?
C8 C7 C8 0(2) . 28_655 ?
C7 C8 C7 0.0(16) 28_655 . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 28_655 . ?
C7 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 28_655 . ?
C7 C8 H8C 110.5 28_655 . ?
C7 C8 H8C 110.5 . . ?
C8 C8 C7 0(10) 28_655 . ?
C8 C8 C7 0(10) 28_655 28_655 ?
C8 C8 H8A 0.0 28_655 . ?
C8 C8 H8B 0.0 28_655 . ?
C8 C8 H8C 0.0 28_655 . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C5 C4 H4C 111.8 . . ?
C6 C5 C4 147(3) . . ?
C6 C5 H5 105.1 . . ?
C4 C5 H5 107.8 . . ?

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
Cu1 N2 C1 C2 180.0(4) . . . . ?
N2 C1 C2 C3 0.0(8) . . . . ?
N1 C3 C2 C1 180.0(4) . . . . ?
C3 N1 C3 C2 -35.9(3) 8_656 . . . ?
C3 N1 C3 C2 -35.9(3) 11_566 . . 18_545 ?
C3 N1 C3 C2 144.1(3) 11_566 . . . ?
C3 N1 C3 C2 144.1(3) 8_656 . . 18_545 ?
C1 N2 C1 C2 0.0(4) 18_545 . . . ?
C2 C3 C2 C1 0.0(4) 18_545 . . . ?
C6 C7 C8 C7 0(100) . . . 28_655 ?
C6 C7 C8 C8 0(100) . . . 28_655 ?
C7 C6 C7 C8 0(63) 28_655 . . . ?
C7 C6 C7 C8 0(63) 28_655 . . 28_655 ?
C7 C7 C8 C8 0.0 28_655 . . 28_655 ?
C8 C7 C8 C7 0(100) 28_655 . . 28_655 ?

_shelx_SHELXL_version_number     2014/7

_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_20220628_znu2_si_activated_02_b_sq
_database_code_depnum_ccdc_archive 'CCDC 2190370'
loop_
_audit_author_name
_audit_author_address
'LIngyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C120 H96 Cu6 N32), 2(F3 Si0.5)'
_chemical_formula_sum            'C20 H16 Cu F6 N5.33 Si'
_chemical_formula_weight         536.68
_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'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   17.5051(3)
_cell_length_b                   17.5051(3)
_cell_length_c                   17.5051(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5364.1(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20027
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                937
_reflns_number_total             1135
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.240
_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)+(0.0390P)²+7.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(F0)=0.5*(1-FVAR(2))
 Sof(F1)=0.5*FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 1.0000 0.7500 0.5000 0.0192(2) Uani 1 8 d S T P . .
Si02 Si 1.0000 0.5000 0.5000 0.0135(3) Uani 1 8 d S T P . .
F003 F 1.0000 0.59735(14) 0.5000 0.0172(5) Uani 1 4 d S T P A .
N004 N 0.7500 0.7500 0.2500 0.0199(9) Uani 1 6 d S T P . .
N005 N 0.91928(10) 0.7500 0.41928(10) 0.0179(5) Uani 1 2 d S T P . .
C006 C 0.80708(11) 0.7500 0.30708(11) 0.0174(6) Uani 1 2 d S T P . .
F0 F 0.9171(5) 0.5000 0.4511(7) 0.027(2) Uani 0.49(2) 2 d S T P A 1
C008 C 0.83425(14) 0.68213(13) 0.33688(13) 0.0264(5) Uani 1 1 d . . . . .
H008 H 0.8149 0.6346 0.3192 0.032 Uiso 1 1 calc R . . . .
C009 C 0.88980(14) 0.68439(14) 0.39251(14) 0.0268(5) Uani 1 1 d . . . . .
H009 H 0.9081 0.6375 0.4129 0.032 Uiso 1 1 calc R . . . .
F1 F 0.9514(7) 0.5000 0.4179(5) 0.030(2) Uani 0.51(2) 2 d S T 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
Cu01 N005 1.998(2) 3_756 ?
Cu01 N005 1.998(2) . ?
Cu01 N005 1.998(2) 26_556 ?
Cu01 N005 1.998(2) 28_755 ?
Si02 F003 1.704(2) . ?
Si02 F003 1.704(2) 25_766 ?
Si02 F0 1.684(5) 2_765 ?
Si02 F0 1.684(5) 25_766 ?
Si02 F0 1.684(5) 26_556 ?
Si02 F0 1.684(5) . ?
Si02 F1 1.671(4) 26_556 ?
Si02 F1 1.671(4) 25_766 ?
Si02 F1 1.671(4) . ?
Si02 F1 1.671(4) 2_765 ?
N004 C006 1.413(3) 11_566 ?
N004 C006 1.413(3) . ?
N004 C006 1.413(3) 8_656 ?
N005 C009 1.343(3) . ?
N005 C009 1.344(3) 22_564 ?
C006 C008 1.382(3) 22_564 ?
C006 C008 1.382(3) . ?
F0 F0 1.71(2) 26_556 ?
C008 H008 0.9500 . ?
C008 C009 1.377(3) . ?
C009 H009 0.9500 . ?
F1 F1 1.70(2) 2_765 ?

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
N005 Cu01 N005 90.0 3_756 28_755 ?
N005 Cu01 N005 90.0 26_556 . ?
N005 Cu01 N005 90.000(1) 3_756 26_556 ?
N005 Cu01 N005 90.000(1) 28_755 . ?
N005 Cu01 N005 180.0 28_755 26_556 ?
N005 Cu01 N005 180.0 3_756 . ?
F003 Si02 F003 180.0 . 25_766 ?
F0 Si02 F003 90.0 25_766 . ?
F0 Si02 F003 90.0 25_766 25_766 ?
F0 Si02 F003 90.0 . . ?
F0 Si02 F003 90.000(1) . 25_766 ?
F0 Si02 F003 90.000(1) 2_765 . ?
F0 Si02 F003 90.000(1) 26_556 25_766 ?
F0 Si02 F003 90.000(1) 26_556 . ?
F0 Si02 F003 90.000(1) 2_765 25_766 ?
F0 Si02 F0 61.1(9) 25_766 2_765 ?
F0 Si02 F0 180.0 25_766 . ?
F0 Si02 F0 180.0 26_556 2_765 ?
F0 Si02 F0 118.9(9) 25_766 26_556 ?
F0 Si02 F0 61.1(9) 26_556 . ?
F0 Si02 F0 118.9(9) 2_765 . ?
F1 Si02 F003 90.0 25_766 . ?
F1 Si02 F003 90.0 25_766 25_766 ?
F1 Si02 F003 90.0 . 25_766 ?
F1 Si02 F003 90.000(1) 26_556 . ?
F1 Si02 F003 90.000(1) 2_765 . ?
F1 Si02 F003 90.0 . . ?
F1 Si02 F003 90.000(1) 2_765 25_766 ?
F1 Si02 F003 90.000(1) 26_556 25_766 ?
F1 Si02 F1 180.0 25_766 . ?
F1 Si02 F1 61.2(9) 2_765 . ?
F1 Si02 F1 118.8(9) 26_556 . ?
F1 Si02 F1 118.8(9) 25_766 2_765 ?
F1 Si02 F1 61.2(9) 25_766 26_556 ?
F1 Si02 F1 180.0 26_556 2_765 ?
C006 N004 C006 120.000(1) 11_566 8_656 ?
C006 N004 C006 120.0 11_566 . ?
C006 N004 C006 120.0 8_656 . ?
C009 N005 Cu01 121.21(13) . . ?
C009 N005 Cu01 121.21(13) 22_564 . ?
C009 N005 C009 117.6(3) . 22_564 ?
C008 C006 N004 120.69(14) . . ?
C008 C006 N004 120.69(13) 22_564 . ?
C008 C006 C008 118.6(3) . 22_564 ?
Si02 F0 F0 59.5(5) . 26_556 ?
C006 C008 H008 120.5 . . ?
C009 C008 C006 119.0(2) . . ?
C009 C008 H008 120.5 . . ?
N005 C009 C008 122.9(2) . . ?
N005 C009 H009 118.6 . . ?
C008 C009 H009 118.6 . . ?
Si02 F1 F1 59.4(5) . 2_765 ?

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
Cu01 N005 C009 C008 -179.89(19) . . . . ?
F003 Si02 F0 F0 90.000(1) 25_766 . . 26_556 ?
F003 Si02 F0 F0 -90.000(1) . . . 26_556 ?
F003 Si02 F1 F1 90.000(1) . . . 2_765 ?
F003 Si02 F1 F1 -90.000(1) 25_766 . . 2_765 ?
N004 C006 C008 C009 -179.90(18) . . . . ?
C006 N004 C006 C008 -36.83(13) 8_656 . . 22_564 ?
C006 N004 C006 C008 -36.83(13) 11_566 . . . ?
C006 N004 C006 C008 143.17(13) 11_566 . . 22_564 ?
C006 N004 C006 C008 143.17(13) 8_656 . . . ?
C006 C008 C009 N005 -0.2(4) . . . . ?
F0 Si02 F0 F0 180.000(1) 2_765 . . 26_556 ?
C008 C006 C008 C009 0.10(18) 22_564 . . . ?
C009 N005 C009 C008 0.11(19) 22_564 . . . ?
F1 Si02 F1 F1 180.000(1) 26_556 . . 2_765 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
