# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_CuPF6_2D
_database_code_depnum_ccdc_archive 'CCDC 1955858'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2020-02-14 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          500
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H102 Cu2 F24 N8 O P4 Si8'
_chemical_formula_weight         1967.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0806 0.0690 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1001 0.0923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3320 1.2369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   11.9925(17)
_cell_length_b                   11.9925(17)
_cell_length_c                   16.310(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2345.7(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44147
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1014
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.681
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21078
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2950
_reflns_number_gt                2235
_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.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1863P)²+2.5226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2950
_refine_ls_number_parameters     227
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0976
_refine_ls_wR_factor_ref         0.3020
_refine_ls_wR_factor_gt          0.2834
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.179
_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
Cu1 Cu 0.750000 0.750000 0.68647(7) 0.0389(4) Uani 1 4 d S TU P . .
N2 N 0.6413(7) 0.6241(7) 0.6821(5) 0.0473(15) Uani 0.70(2) 1 d G U P A 1
C3 C 0.5595(8) 0.6191(7) 0.6219(5) 0.0518(19) Uani 0.70(2) 1 d G U P A 1
H3 H 0.555282 0.675678 0.581235 0.062 Uiso 0.70(2) 1 calc R U P A 1
C4 C 0.4839(8) 0.5313(9) 0.6211(5) 0.059(2) Uani 0.70(2) 1 d G U P A 1
H4 H 0.427943 0.527847 0.579937 0.071 Uiso 0.70(2) 1 calc R U P A 1
C5 C 0.4901(8) 0.4485(7) 0.6806(6) 0.061(2) Uani 0.70(2) 1 d G U P A 1
H5 H 0.438366 0.388472 0.680050 0.073 Uiso 0.70(2) 1 calc R U P A 1
C6 C 0.5719(8) 0.4535(8) 0.7408(6) 0.0584(17) Uani 0.70(2) 1 d G U P A 1
C7 C 0.6475(7) 0.5413(9) 0.7416(6) 0.0496(18) Uani 0.70(2) 1 d G U P A 1
H7 H 0.703469 0.544758 0.782761 0.059 Uiso 0.70(2) 1 calc R U P A 1
N2B N 0.6434(18) 0.6139(17) 0.6899(14) 0.050(2) Uani 0.30(2) 1 d G U P A 2
C3B C 0.5872(19) 0.5856(18) 0.6183(12) 0.054(3) Uani 0.30(2) 1 d G U P A 2
H3B H 0.591454 0.632994 0.571709 0.065 Uiso 0.30(2) 1 calc R U P A 2
C4B C 0.525(2) 0.488(2) 0.6149(11) 0.056(3) Uani 0.30(2) 1 d G U P A 2
H4B H 0.486355 0.468782 0.565970 0.068 Uiso 0.30(2) 1 calc R U P A 2
C5B C 0.5186(19) 0.4188(17) 0.6831(13) 0.059(3) Uani 0.30(2) 1 d G U P A 2
H5B H 0.475892 0.352136 0.680723 0.071 Uiso 0.30(2) 1 calc R U P A 2
C6B C 0.575(2) 0.447(2) 0.7546(12) 0.060(2) Uani 0.30(2) 1 d G U P A 2
C7B C 0.637(2) 0.545(2) 0.7580(12) 0.055(2) Uani 0.30(2) 1 d G U P A 2
H7B H 0.675628 0.563913 0.806956 0.066 Uiso 0.30(2) 1 calc R U P A 2
Si8 Si 0.5899(2) 0.3424(3) 0.8262(2) 0.0911(9) Uani 1 1 d D U . . .
C9 C 0.7310(10) 0.3029(15) 0.8610(12) 0.086(2) Uani 0.5 1 d D U P A .
H9A H 0.780709 0.368713 0.862813 0.103 Uiso 0.5 1 calc R U P . .
H9B H 0.728257 0.268597 0.916224 0.103 Uiso 0.5 1 calc R U P . .
C10 C 0.7716(11) 0.2175(15) 0.7961(12) 0.085(3) Uani 0.5 1 d D U P . .
H10A H 0.778245 0.254731 0.742133 0.101 Uiso 0.5 1 calc R U P A .
H10B H 0.716269 0.156634 0.790886 0.101 Uiso 0.5 1 calc R U P . .
C11 C 0.4732(11) 0.2418(13) 0.8263(9) 0.084(3) Uani 0.735(14) 1 d . U P A 1
H11A H 0.490222 0.180318 0.788711 0.126 Uiso 0.735(14) 1 calc R U P A 1
H11B H 0.404875 0.279362 0.808355 0.126 Uiso 0.735(14) 1 calc R U P A 1
H11C H 0.462734 0.212384 0.881787 0.126 Uiso 0.735(14) 1 calc R U P A 1
C12 C 0.5774(12) 0.4121(13) 0.9296(9) 0.089(3) Uani 0.735(14) 1 d . U P A 1
H12A H 0.584815 0.355261 0.972483 0.134 Uiso 0.735(14) 1 d R U P A 1
H12B H 0.505002 0.449265 0.934992 0.134 Uiso 0.735(14) 1 d R U P A 1
H12C H 0.637238 0.467174 0.935468 0.134 Uiso 0.735(14) 1 d R U P A 1
C11B C 0.509(3) 0.220(2) 0.789(3) 0.086(4) Uani 0.265(14) 1 d D U P A 2
H11D H 0.515595 0.158513 0.828380 0.129 Uiso 0.265(14) 1 calc R U P A 2
H11E H 0.430054 0.240504 0.783246 0.129 Uiso 0.265(14) 1 calc R U P A 2
H11F H 0.537850 0.195877 0.735617 0.129 Uiso 0.265(14) 1 calc R U P A 2
C12B C 0.473(2) 0.423(3) 0.866(2) 0.081(3) Uani 0.265(14) 1 d D U P A 2
H12D H 0.446478 0.390022 0.917024 0.121 Uiso 0.265(14) 1 calc R U P A 2
H12E H 0.497344 0.500199 0.876210 0.121 Uiso 0.265(14) 1 calc R U P A 2
H12F H 0.412471 0.423791 0.825450 0.121 Uiso 0.265(14) 1 calc R U P A 2
P13 P 0.750000 0.750000 0.9325(2) 0.0571(8) Uani 1 4 d S TU P . .
F14 F 0.750000 0.750000 0.8324(4) 0.0529(14) Uani 1 4 d S TU P A .
F15 F 0.750000 0.750000 1.0296(7) 0.121(4) Uani 1 4 d S TU P A .
F16 F 0.6233(4) 0.7130(5) 0.9306(3) 0.0835(16) Uani 1 1 d . U . . .
P17 P 0.750000 0.750000 0.43343(17) 0.0442(6) Uani 1 4 d S TU P . .
F18 F 0.750000 0.750000 0.5320(4) 0.0471(13) Uani 1 4 d S TU P . .
F19 F 0.750000 0.750000 0.3361(5) 0.071(2) Uani 1 4 d S TU P . .
F20 F 0.7646(4) 0.8825(3) 0.4349(2) 0.0589(10) Uani 1 1 d . U . . .
O1AC O 0.195(3) 0.800(4) 0.440(2) 0.067(8) Uani 0.125 1 d D U P B -1
C2AC C 0.262(3) 0.755(3) 0.491(2) 0.047(7) Uani 0.125 1 d D U P B -1
C3AC C 0.267(4) 0.635(3) 0.506(3) 0.052(8) Uani 0.125 1 d D U P B -1
H3A1 H 0.324312 0.620052 0.547533 0.079 Uiso 0.125 1 calc R U P B -1
H3A2 H 0.194560 0.608952 0.526112 0.079 Uiso 0.125 1 calc R U P B -1
H3A3 H 0.285927 0.596114 0.455223 0.079 Uiso 0.125 1 calc R U P B -1
C4AC C 0.347(4) 0.816(4) 0.537(3) 0.058(9) Uani 0.125 1 d D U P B -1
H4A1 H 0.387825 0.763318 0.572037 0.087 Uiso 0.125 1 calc R U P B -1
H4A2 H 0.398942 0.851341 0.498744 0.087 Uiso 0.125 1 calc R U P B -1
H4A3 H 0.311275 0.872615 0.571047 0.087 Uiso 0.125 1 calc 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 1.995(6) . ?
Cu1 N2 1.995(6) 2_665 ?
Cu1 N2 1.995(6) 4_565 ?
Cu1 N2 1.995(6) 3_655 ?
Cu1 N2B 2.074(18) . ?
Cu1 N2B 2.074(18) 2_665 ?
Cu1 N2B 2.074(18) 4_565 ?
Cu1 N2B 2.074(18) 3_655 ?
Cu1 F14 2.381(7) . ?
N2 C3 1.3900 . ?
N2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 Si8 1.939(8) . ?
C7 H7 0.9500 . ?
N2B C3B 1.3900 . ?
N2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B Si8 1.723(19) . ?
C7B H7B 0.9500 . ?
Si8 C12B 1.824(10) . ?
Si8 C9 1.846(9) . ?
Si8 C11 1.847(13) . ?
Si8 C11B 1.865(10) . ?
Si8 C10 1.875(9) 2_655 ?
Si8 C12 1.889(17) . ?
C9 C10 1.552(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
P13 F16 1.583(5) . ?
P13 F16 1.583(5) 2_665 ?
P13 F16 1.583(5) 4_565 ?
P13 F16 1.583(5) 3_655 ?
P13 F15 1.585(13) . ?
P13 F14 1.631(8) . ?
P17 F19 1.587(8) . ?
P17 F20 1.599(4) 2_665 ?
P17 F20 1.599(4) 4_565 ?
P17 F20 1.599(4) 3_655 ?
P17 F20 1.599(4) . ?
P17 F18 1.608(7) . ?
O1AC C2AC 1.268(19) . ?
C2AC C3AC 1.460(19) . ?
C2AC C4AC 1.466(19) . ?
C3AC H3A1 0.9800 . ?
C3AC H3A2 0.9800 . ?
C3AC H3A3 0.9800 . ?
C4AC H4A1 0.9800 . ?
C4AC H4A2 0.9800 . ?
C4AC H4A3 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
N2 Cu1 N2 175.9(5) . 2_665 ?
N2 Cu1 N2 89.9 . 4_565 ?
N2 Cu1 N2 89.9 2_665 4_565 ?
N2 Cu1 N2 89.9 . 3_655 ?
N2 Cu1 N2 89.9 2_665 3_655 ?
N2 Cu1 N2 175.9(5) 4_565 3_655 ?
N2 Cu1 N2B 177.2(9) . 2_665 ?
N2 Cu1 N2B 4.5(9) 2_665 2_665 ?
N2 Cu1 N2B 87.3(9) 4_565 2_665 ?
N2 Cu1 N2B 92.8(9) 3_655 2_665 ?
N2B Cu1 N2B 176.9(13) . 2_665 ?
N2 Cu1 N2B 87.3(9) . 4_565 ?
N2 Cu1 N2B 92.8(9) 2_665 4_565 ?
N2 Cu1 N2B 4.5(9) 4_565 4_565 ?
N2 Cu1 N2B 177.2(9) 3_655 4_565 ?
N2 Cu1 N2B 92.8(9) . 3_655 ?
N2 Cu1 N2B 87.3(9) 2_665 3_655 ?
N2 Cu1 N2B 177.2(9) 4_565 3_655 ?
N2 Cu1 N2B 4.5(9) 3_655 3_655 ?
N2B Cu1 N2B 90.0 . 3_655 ?
N2B Cu1 N2B 90.0 2_665 3_655 ?
N2B Cu1 N2B 176.9(13) 4_565 3_655 ?
N2 Cu1 F14 92.0(3) . . ?
N2 Cu1 F14 92.0(3) 2_665 . ?
N2 Cu1 F14 92.0(3) 4_565 . ?
N2 Cu1 F14 92.0(3) 3_655 . ?
N2B Cu1 F14 88.5(6) . . ?
N2B Cu1 F14 88.5(6) 2_665 . ?
N2B Cu1 F14 88.5(6) 4_565 . ?
N2B Cu1 F14 88.5(6) 3_655 . ?
C3 N2 C7 120.0 . . ?
C3 N2 Cu1 121.3(5) . . ?
C7 N2 Cu1 118.7(5) . . ?
N2 C3 C4 120.0 . . ?
N2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 Si8 123.8(5) . . ?
C7 C6 Si8 116.2(5) . . ?
C6 C7 N2 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C7 H7 120.0 . . ?
C3B N2B C7B 120.0 . . ?
C3B N2B Cu1 117.9(12) . . ?
C7B N2B Cu1 121.7(12) . . ?
C4B C3B N2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
N2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B Si8 122.0(14) . . ?
C5B C6B Si8 116.2(15) . . ?
C6B C7B N2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
N2B C7B H7B 120.0 . . ?
C6B Si8 C12B 76.7(15) . . ?
C6B Si8 C9 119.5(11) . . ?
C12B Si8 C9 137.0(14) . . ?
C9 Si8 C11 121.7(8) . . ?
C6B Si8 C11B 107.4(16) . . ?
C12B Si8 C11B 97.7(14) . . ?
C9 Si8 C11B 112.1(14) . . ?
C9 Si8 C10 34.0(6) . 2_655 ?
C11 Si8 C10 114.9(8) . 2_655 ?
C9 Si8 C12 84.9(8) . . ?
C11 Si8 C12 103.2(7) . . ?
C10 Si8 C12 118.3(8) 2_655 . ?
C9 Si8 C6 120.0(7) . . ?
C11 Si8 C6 111.4(5) . . ?
C10 Si8 C6 100.0(7) 2_655 . ?
C12 Si8 C6 109.2(6) . . ?
C10 C9 Si8 104.3(9) . . ?
C10 C9 H9A 110.9 . . ?
Si8 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
Si8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C9 C10 Si8 110.6(9) . 2_655 ?
C9 C10 H10A 109.5 . . ?
Si8 C10 H10A 109.5 2_655 . ?
C9 C10 H10B 109.5 . . ?
Si8 C10 H10B 109.5 2_655 . ?
H10A C10 H10B 108.1 . . ?
Si8 C11 H11A 109.5 . . ?
Si8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si8 C12 H12A 108.8 . . ?
Si8 C12 H12B 110.6 . . ?
H12A C12 H12B 109.5 . . ?
Si8 C12 H12C 109.1 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si8 C11B H11D 109.5 . . ?
Si8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si8 C12B H12D 109.5 . . ?
Si8 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
Si8 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
F16 P13 F16 177.8(5) . 2_665 ?
F16 P13 F16 89.981(11) . 4_565 ?
F16 P13 F16 89.979(11) 2_665 4_565 ?
F16 P13 F16 89.978(12) . 3_655 ?
F16 P13 F16 89.979(11) 2_665 3_655 ?
F16 P13 F16 177.8(5) 4_565 3_655 ?
F16 P13 F15 91.1(2) . . ?
F16 P13 F15 91.1(2) 2_665 . ?
F16 P13 F15 91.1(2) 4_565 . ?
F16 P13 F15 91.1(2) 3_655 . ?
F16 P13 F14 88.9(2) . . ?
F16 P13 F14 88.9(2) 2_665 . ?
F16 P13 F14 88.9(2) 4_565 . ?
F16 P13 F14 88.9(2) 3_655 . ?
F15 P13 F14 180.0 . . ?
P13 F14 Cu1 180.0 . . ?
F19 P17 F20 90.84(18) . 2_665 ?
F19 P17 F20 90.84(18) . 4_565 ?
F20 P17 F20 89.988(6) 2_665 4_565 ?
F19 P17 F20 90.84(18) . 3_655 ?
F20 P17 F20 89.988(6) 2_665 3_655 ?
F20 P17 F20 178.3(4) 4_565 3_655 ?
F19 P17 F20 90.84(18) . . ?
F20 P17 F20 178.3(4) 2_665 . ?
F20 P17 F20 89.987(6) 4_565 . ?
F20 P17 F20 89.988(6) 3_655 . ?
F19 P17 F18 180.0 . . ?
F20 P17 F18 89.16(18) 2_665 . ?
F20 P17 F18 89.16(18) 4_565 . ?
F20 P17 F18 89.16(18) 3_655 . ?
F20 P17 F18 89.16(18) . . ?
O1AC C2AC C3AC 124(3) . . ?
O1AC C2AC C4AC 124(3) . . ?
C3AC C2AC C4AC 112(2) . . ?
C2AC C3AC H3A1 109.5 . . ?
C2AC C3AC H3A2 109.5 . . ?
H3A1 C3AC H3A2 109.5 . . ?
C2AC C3AC H3A3 109.5 . . ?
H3A1 C3AC H3A3 109.5 . . ?
H3A2 C3AC H3A3 109.5 . . ?
C2AC C4AC H4A1 109.5 . . ?
C2AC C4AC H4A2 109.5 . . ?
H4A1 C4AC H4A2 109.5 . . ?
C2AC C4AC H4A3 109.5 . . ?
H4A1 C4AC H4A3 109.5 . . ?
H4A2 C4AC H4A3 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
C7 N2 C3 C4 0.0 . . . . ?
Cu1 N2 C3 C4 -179.0(6) . . . . ?
N2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 Si8 -179.3(7) . . . . ?
C5 C6 C7 N2 0.0 . . . . ?
Si8 C6 C7 N2 179.4(6) . . . . ?
C3 N2 C7 C6 0.0 . . . . ?
Cu1 N2 C7 C6 179.0(6) . . . . ?
C7B N2B C3B C4B 0.0 . . . . ?
Cu1 N2B C3B C4B 172.8(15) . . . . ?
N2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C4B C5B C6B Si8 -165.0(18) . . . . ?
C5B C6B C7B N2B 0.0 . . . . ?
Si8 C6B C7B N2B 164(2) . . . . ?
C3B N2B C7B C6B 0.0 . . . . ?
Cu1 N2B C7B C6B -172.5(15) . . . . ?
C7B C6B Si8 C12B 95.0(17) . . . . ?
C5B C6B Si8 C12B -100.3(19) . . . . ?
C7B C6B Si8 C9 -41.8(16) . . . . ?
C5B C6B Si8 C9 122.8(15) . . . . ?
C7B C6B Si8 C11B -170.9(16) . . . . ?
C5B C6B Si8 C11B -6(2) . . . . ?
C7B C6B Si8 C10 -72.7(14) . . . 2_655 ?
C5B C6B Si8 C10 92.0(16) . . . 2_655 ?
C6B Si8 C9 C10 -85.3(17) . . . . ?
C12B Si8 C9 C10 172.1(19) . . . . ?
C11 Si8 C9 C10 67.0(15) . . . . ?
C11B Si8 C9 C10 42(2) . . . . ?
C10 Si8 C9 C10 -21.2(18) 2_655 . . . ?
C12 Si8 C9 C10 169.3(13) . . . . ?
C6 Si8 C9 C10 -81.5(14) . . . . ?
Si8 C9 C10 Si8 -175.0(10) . . . 2_655 ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.118





















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: C3H6O H2O'
####################################################################### 
# 
# 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_CuSiF6_BF4
_database_code_depnum_ccdc_archive 'CCDC 1955861'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2020-02-14 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          476
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H99 B2 Cu2 F14 N8 O Si9'
_chemical_formula_weight         1676.03

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'
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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.911(4)
_cell_length_b                   17.418(4)
_cell_length_c                   16.320(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.568(2)
_cell_angle_gamma                90
_cell_volume                     4769.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4317
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.75

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1746
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4118
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24294
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.481
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11824
_reflns_number_gt                6966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²] 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_abs_structure_details 
;
 Flack x determined using 2357 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11824
_refine_ls_number_parameters     522
_refine_ls_number_restraints     904
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.37407(5) 0.50053(5) 0.71363(6) 0.0411(2) Uani 1 1 d . U . . .
Si1 Si 0.37781(15) 0.79652(12) 0.87076(18) 0.0477(5) Uani 1 1 d . U . . .
F1 F 0.4464(3) 0.5003(4) 0.8765(3) 0.0507(9) Uani 1 1 d . U . . .
B1 B 0.2486(12) 0.5015(14) 0.4333(10) 0.108(4) Uani 1 1 d . U . . .
N1 N 0.2705(4) 0.5133(3) 0.7100(4) 0.0422(14) Uani 1 1 d . U . . .
C1 C 0.4767(7) 0.4464(6) 0.6430(8) 0.073(3) Uani 1 1 d . U . . .
H1 H 0.429940 0.420566 0.594397 0.088 Uiso 1 1 calc R U . . .
Si2 Si 0.69398(19) 0.58527(19) 0.8721(2) 0.0764(9) Uani 1 1 d . U . . .
F2 F 0.5593(3) 0.5675(3) 1.0005(4) 0.0520(13) Uani 1 1 d . U . . .
N2 N 0.3838(4) 0.6161(4) 0.7111(4) 0.0410(15) Uani 1 1 d . U . . .
C2 C 0.5426(7) 0.4398(7) 0.6426(9) 0.086(3) Uani 1 1 d . U . . .
H2 H 0.544088 0.407575 0.596628 0.103 Uiso 1 1 calc R U . . .
F3 F 0.4409(3) 0.4330(3) 0.9996(4) 0.0527(13) Uani 1 1 d . U . . .
Si3 Si 0.50741(15) 0.20417(13) 0.8690(2) 0.0568(6) Uani 1 1 d . U . . .
N3 N 0.4739(4) 0.4885(4) 0.7100(4) 0.0423(14) Uani 1 1 d . U . . .
C3 C 0.6080(6) 0.4798(6) 0.7087(8) 0.075(3) Uani 1 1 d . U . . .
H3 H 0.654265 0.477753 0.705593 0.090 Uiso 1 1 calc R U . . .
F4 F 0.2927(4) 0.4988(5) 0.5275(4) 0.0913(18) Uani 1 1 d . U . . .
N4 N 0.3606(4) 0.3858(4) 0.7091(5) 0.0448(16) Uani 1 1 d . U . . .
Si4 Si 0.1962(2) 0.41729(19) 0.8750(3) 0.0820(9) Uani 1 1 d . U . . .
C4 C 0.6098(6) 0.5237(5) 0.7805(7) 0.058(2) Uani 1 1 d . U . . .
C5 C 0.5397(5) 0.5247(4) 0.7773(6) 0.0455(17) Uani 1 1 d . U . . .
H5 H 0.537931 0.552848 0.825936 0.055 Uiso 1 1 calc R U . . .
Si5 Si 0.500000 0.49976(17) 1.000000 0.0268(5) Uani 1 2 d S TU P . .
C6 C 0.7542(8) 0.6174(8) 0.8195(12) 0.117(5) Uani 1 1 d . U . . .
H6A H 0.796066 0.652889 0.864820 0.176 Uiso 1 1 calc R U . . .
H6B H 0.719072 0.643394 0.757277 0.176 Uiso 1 1 calc R U . . .
H6C H 0.778512 0.572568 0.809230 0.176 Uiso 1 1 calc R U . . .
C7 C 0.6476(8) 0.6687(8) 0.8918(12) 0.114(4) Uani 1 1 d . U . . .
H7A H 0.689168 0.704440 0.937088 0.172 Uiso 1 1 calc R U . . .
H7B H 0.616750 0.651458 0.919095 0.172 Uiso 1 1 calc R U . . .
H7C H 0.612111 0.694680 0.829646 0.172 Uiso 1 1 calc R U . . .
C8 C 0.7692(13) 0.5201(11) 0.9876(15) 0.182(7) Uani 1 1 d D U . . .
H8A H 0.812825 0.501548 0.980521 0.219 Uiso 1 1 calc R U . . .
H8AB H 0.793086 0.551532 1.047429 0.219 Uiso 1 1 calc R U . . .
C9 C 0.7269(12) 0.4530(10) 0.9966(13) 0.148(6) Uani 1 1 d D U . . .
H9A H 0.715038 0.413311 0.947124 0.178 Uiso 1 1 calc R U . . .
H9B H 0.676794 0.468794 0.990843 0.178 Uiso 1 1 calc R U . . .
C10 C 0.2970(6) 0.3493(6) 0.6388(7) 0.065(2) Uani 1 1 d . U . . .
H10 H 0.254784 0.379384 0.589322 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2885(6) 0.2722(5) 0.6329(8) 0.076(3) Uani 1 1 d . U . . .
H11 H 0.240906 0.249472 0.581571 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4183(5) 0.2614(4) 0.7747(6) 0.0462(17) Uani 1 1 d . U . . .
C12 C 0.3490(6) 0.2271(5) 0.7015(7) 0.060(2) Uani 1 1 d . U . . .
H12 H 0.343428 0.172800 0.698937 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5896(7) 0.2210(7) 0.8528(10) 0.090(3) Uani 1 1 d . U . . .
H15A H 0.637057 0.193724 0.903545 0.135 Uiso 1 1 calc R U . . .
H15B H 0.600874 0.276112 0.857422 0.135 Uiso 1 1 calc R U . . .
H15C H 0.575313 0.202111 0.788795 0.135 Uiso 1 1 calc R U . . .
C14 C 0.4206(5) 0.3403(4) 0.7767(6) 0.0422(17) Uani 1 1 d . U . . .
H14 H 0.466943 0.364596 0.828278 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4810(8) 0.0994(5) 0.8532(11) 0.097(4) Uani 1 1 d . U . . .
H16A H 0.520528 0.071284 0.911575 0.146 Uiso 1 1 calc R U . . .
H16B H 0.480410 0.079510 0.796697 0.146 Uiso 1 1 calc R U . . .
H16C H 0.428125 0.092839 0.843129 0.146 Uiso 1 1 calc R U . . .
C18 C 0.2095(6) 0.5534(6) 0.6425(9) 0.074(3) Uani 1 1 d . U . . .
H18 H 0.213495 0.576830 0.592753 0.088 Uiso 1 1 calc R U . . .
C17 C 0.5346(5) 0.2356(5) 0.9931(7) 0.057(2) Uani 1 1 d . U . . .
H17A H 0.576655 0.201084 1.042021 0.068 Uiso 1 1 calc R U . . .
H17B H 0.557172 0.288045 1.005196 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1426(7) 0.5624(7) 0.6410(10) 0.097(3) Uani 1 1 d . U . . .
H19 H 0.101179 0.595175 0.594966 0.116 Uiso 1 1 calc R U . . .
C20 C 0.1354(6) 0.5204(6) 0.7123(9) 0.083(3) Uani 1 1 d . U . . .
H20 H 0.087495 0.522867 0.711639 0.099 Uiso 1 1 calc R U . . .
C21 C 0.1970(6) 0.4777(5) 0.7796(8) 0.064(2) Uani 1 1 d . U . . .
C22 C 0.2661(5) 0.4775(4) 0.7780(6) 0.0497(18) Uani 1 1 d . U . . .
H22 H 0.311546 0.450615 0.827486 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2597(7) 0.3363(7) 0.8980(13) 0.120(5) Uani 1 1 d . U . . .
H23A H 0.264162 0.305556 0.950994 0.181 Uiso 1 1 calc R U . . .
H23B H 0.312662 0.354311 0.916351 0.181 Uiso 1 1 calc R U . . .
H23C H 0.236899 0.304793 0.839123 0.181 Uiso 1 1 calc R U . . .
C24 C 0.0915(8) 0.3906(9) 0.8294(13) 0.119(5) Uani 1 1 d . U . . .
H24A H 0.087115 0.375766 0.884240 0.178 Uiso 1 1 calc R U . . .
H24B H 0.075531 0.347444 0.784109 0.178 Uiso 1 1 calc R U . . .
H24C H 0.056649 0.434637 0.795771 0.178 Uiso 1 1 calc R U . . .
C25 C 0.3870(5) 0.6506(5) 0.6393(6) 0.0502(19) Uani 1 1 d . U . . .
H25 H 0.387160 0.619708 0.591346 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3901(6) 0.7289(5) 0.6335(6) 0.057(2) Uani 1 1 d . U . . .
H26 H 0.394187 0.751573 0.583433 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3872(5) 0.7744(5) 0.6998(6) 0.0505(19) Uani 1 1 d . U . . .
H27 H 0.388185 0.828732 0.695194 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3826(5) 0.7396(4) 0.7762(6) 0.0405(15) Uani 1 1 d . U . . .
C29 C 0.3832(5) 0.6592(4) 0.7766(6) 0.0418(16) Uani 1 1 d . U . . .
H29 H 0.383191 0.634023 0.828246 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2780(6) 0.7805(8) 0.8543(9) 0.084(3) Uani 1 1 d . U . . .
H30A H 0.274571 0.810363 0.902802 0.126 Uiso 1 1 calc R U . . .
H30B H 0.271449 0.725801 0.862537 0.126 Uiso 1 1 calc R U . . .
H30C H 0.235784 0.796855 0.788910 0.126 Uiso 1 1 calc R U . . .
C31 C 0.3929(8) 0.9024(5) 0.8592(9) 0.085(3) Uani 1 1 d . U . . .
H31A H 0.404468 0.929290 0.918213 0.128 Uiso 1 1 calc R U . . .
H31B H 0.344323 0.923732 0.802840 0.128 Uiso 1 1 calc R U . . .
H31C H 0.437544 0.909037 0.850536 0.128 Uiso 1 1 calc R U . . .
C32 C 0.4588(5) 0.7615(5) 0.9931(6) 0.051(2) Uani 1 1 d . U . . .
H32A H 0.460530 0.794425 1.043661 0.061 Uiso 1 1 calc R U . . .
H32B H 0.445953 0.708621 1.002624 0.061 Uiso 1 1 calc R U . . .
O2A O 0.562(2) 0.2496(18) 0.567(3) 0.088(9) Uani 0.210(12) 1 d . U P A -1
C34A C 0.636(3) 0.270(3) 0.550(4) 0.071(10) Uani 0.210(12) 1 d . U P A -1
H34A H 0.642184 0.326102 0.550360 0.107 Uiso 0.210(12) 1 calc R U P A -1
H34B H 0.622112 0.249869 0.486479 0.107 Uiso 0.210(12) 1 calc R U P A -1
H34C H 0.685345 0.246965 0.601353 0.107 Uiso 0.210(12) 1 calc R U P A -1
O2B O 0.515(2) 0.2646(13) 0.494(3) 0.073(8) Uani 0.290(12) 1 d . U P A -2
C34B C 0.580(2) 0.2496(18) 0.488(3) 0.068(8) Uani 0.290(12) 1 d . U P A -2
H34D H 0.629171 0.260421 0.550617 0.102 Uiso 0.290(12) 1 calc R U P A -2
H34E H 0.578014 0.282154 0.437575 0.102 Uiso 0.290(12) 1 calc R U P A -2
H34F H 0.579482 0.195484 0.471053 0.102 Uiso 0.290(12) 1 calc R U P A -2
F1A F 0.2026(14) 0.5658(12) 0.4133(15) 0.169(7) Uani 0.579(16) 1 d . U P B 1
F2A F 0.2530(17) 0.4799(17) 0.3674(14) 0.169(6) Uani 0.579(16) 1 d . U P B 1
F3A F 0.1837(12) 0.4442(12) 0.4180(15) 0.147(6) Uani 0.579(16) 1 d . U P B 1
F1B F 0.267(2) 0.5637(17) 0.3981(19) 0.160(8) Uani 0.421(16) 1 d . U P B 2
F2B F 0.2890(18) 0.4506(17) 0.4073(17) 0.138(7) Uani 0.421(16) 1 d . U P B 2
F3B F 0.1742(18) 0.491(2) 0.381(2) 0.165(7) Uani 0.421(16) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N4 2.013(7) . ?
Cu01 N2 2.025(7) . ?
Cu01 N3 2.030(6) . ?
Cu01 N1 2.042(7) . ?
Cu01 F1 2.241(4) . ?
Si1 C32 1.869(9) . ?
Si1 C30 1.878(10) . ?
Si1 C28 1.880(8) . ?
Si1 C31 1.894(10) . ?
F1 Si5 1.698(4) . ?
B1 F2A 1.19(3) . ?
B1 F3B 1.26(3) . ?
B1 F4 1.297(14) . ?
B1 F1B 1.37(3) . ?
B1 F1A 1.37(3) . ?
B1 F2B 1.41(3) . ?
B1 F3A 1.54(3) . ?
N1 C22 1.316(10) . ?
N1 C18 1.318(11) . ?
C1 C2 1.320(14) . ?
C1 N3 1.344(11) . ?
C1 H1 0.9500 . ?
Si2 C7 1.841(13) . ?
Si2 C4 1.870(9) . ?
Si2 C6 1.895(12) . ?
Si2 C8 2.01(2) . ?
F2 Si5 1.666(5) . ?
N2 C29 1.312(10) . ?
N2 C25 1.349(10) . ?
C2 C3 1.354(14) . ?
C2 H2 0.9500 . ?
F3 Si5 1.652(5) . ?
Si3 C15 1.817(11) . ?
Si3 C17 1.874(10) . ?
Si3 C16 1.878(10) . ?
Si3 C13 1.889(9) . ?
N3 C5 1.331(10) . ?
C3 C4 1.383(12) . ?
C3 H3 0.9500 . ?
N4 C10 1.325(11) . ?
N4 C14 1.361(10) . ?
Si4 C23 1.794(12) . ?
Si4 C24 1.856(13) . ?
Si4 C21 1.886(9) . ?
Si4 C9 1.914(19) 2_657 ?
C4 C5 1.368(12) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.493(12) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.352(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(14) . ?
C11 H11 0.9500 . ?
C13 C14 1.376(10) . ?
C13 C12 1.383(12) . ?
C12 H12 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.328(15) . ?
C18 H18 0.9500 . ?
C17 C17 1.513(18) 2_657 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.445(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.346(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(12) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.372(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.432(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(10) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C32 1.531(17) 2_657 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O2A C34A 1.68(7) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
O2B C34B 1.37(4) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
N4 Cu01 N2 177.2(2) . . ?
N4 Cu01 N3 90.5(3) . . ?
N2 Cu01 N3 89.8(3) . . ?
N4 Cu01 N1 89.7(3) . . ?
N2 Cu01 N1 89.9(3) . . ?
N3 Cu01 N1 177.2(2) . . ?
N4 Cu01 F1 91.7(2) . . ?
N2 Cu01 F1 91.0(2) . . ?
N3 Cu01 F1 91.2(2) . . ?
N1 Cu01 F1 91.6(2) . . ?
C32 Si1 C30 110.0(5) . . ?
C32 Si1 C28 108.0(4) . . ?
C30 Si1 C28 108.8(5) . . ?
C32 Si1 C31 109.4(5) . . ?
C30 Si1 C31 110.0(6) . . ?
C28 Si1 C31 110.5(4) . . ?
Si5 F1 Cu01 179.2(3) . . ?
F2A B1 F4 137(2) . . ?
F3B B1 F4 127(2) . . ?
F3B B1 F1B 108(2) . . ?
F4 B1 F1B 111(2) . . ?
F2A B1 F1A 114.1(19) . . ?
F4 B1 F1A 104.5(18) . . ?
F3B B1 F2B 111(3) . . ?
F4 B1 F2B 101.7(16) . . ?
F1B B1 F2B 93(2) . . ?
F2A B1 F3A 96(2) . . ?
F4 B1 F3A 98.2(13) . . ?
F1A B1 F3A 95.5(18) . . ?
C22 N1 C18 120.4(8) . . ?
C22 N1 Cu01 116.7(5) . . ?
C18 N1 Cu01 123.0(6) . . ?
C2 C1 N3 121.9(9) . . ?
C2 C1 H1 119.0 . . ?
N3 C1 H1 119.0 . . ?
C7 Si2 C4 105.9(5) . . ?
C7 Si2 C6 110.2(6) . . ?
C4 Si2 C6 108.7(5) . . ?
C7 Si2 C8 118.2(10) . . ?
C4 Si2 C8 108.7(5) . . ?
C6 Si2 C8 104.9(9) . . ?
C29 N2 C25 118.6(7) . . ?
C29 N2 Cu01 120.6(5) . . ?
C25 N2 Cu01 120.6(5) . . ?
C1 C2 C3 118.9(9) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C15 Si3 C17 110.5(5) . . ?
C15 Si3 C16 110.2(6) . . ?
C17 Si3 C16 109.2(6) . . ?
C15 Si3 C13 108.7(5) . . ?
C17 Si3 C13 108.9(4) . . ?
C16 Si3 C13 109.2(5) . . ?
C5 N3 C1 118.4(7) . . ?
C5 N3 Cu01 118.1(5) . . ?
C1 N3 Cu01 123.4(6) . . ?
C2 C3 C4 122.3(9) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C10 N4 C14 115.8(7) . . ?
C10 N4 Cu01 123.6(6) . . ?
C14 N4 Cu01 120.4(5) . . ?
C23 Si4 C24 113.6(6) . . ?
C23 Si4 C21 107.1(5) . . ?
C24 Si4 C21 108.4(6) . . ?
C23 Si4 C9 88.2(8) . 2_657 ?
C24 Si4 C9 125.7(8) . 2_657 ?
C21 Si4 C9 111.4(7) . 2_657 ?
C5 C4 C3 114.5(8) . . ?
C5 C4 Si2 118.7(6) . . ?
C3 C4 Si2 126.7(7) . . ?
N3 C5 C4 123.8(7) . . ?
N3 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
F3 Si5 F3 90.4(4) . 2_657 ?
F3 Si5 F2 89.9(2) . 2_657 ?
F3 Si5 F2 179.7(3) 2_657 2_657 ?
F3 Si5 F2 179.7(3) . . ?
F3 Si5 F2 89.9(2) 2_657 . ?
F2 Si5 F2 89.9(4) 2_657 . ?
F3 Si5 F1 90.4(3) . . ?
F3 Si5 F1 90.1(3) 2_657 . ?
F2 Si5 F1 89.9(3) 2_657 . ?
F2 Si5 F1 89.6(3) . . ?
F3 Si5 F1 90.1(3) . 2_657 ?
F3 Si5 F1 90.4(3) 2_657 2_657 ?
F2 Si5 F1 89.6(3) 2_657 2_657 ?
F2 Si5 F1 89.9(3) . 2_657 ?
F1 Si5 F1 179.3(4) . 2_657 ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si2 111.1(14) . . ?
C9 C8 H8A 109.4 . . ?
Si2 C8 H8A 109.4 . . ?
C9 C8 H8AB 109.4 . . ?
Si2 C8 H8AB 109.4 . . ?
H8A C8 H8AB 108.0 . . ?
C8 C9 Si4 101.6(13) . 2_657 ?
C8 C9 H9A 111.5 . . ?
Si4 C9 H9A 111.4 2_657 . ?
C8 C9 H9B 111.4 . . ?
Si4 C9 H9B 111.4 2_657 . ?
H9A C9 H9B 109.3 . . ?
N4 C10 C11 124.2(9) . . ?
N4 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 119.5(9) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C14 C13 C12 117.2(8) . . ?
C14 C13 Si3 120.2(6) . . ?
C12 C13 Si3 122.6(6) . . ?
C11 C12 C13 119.2(8) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C14 C13 123.9(7) . . ?
N4 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C18 C19 122.9(10) . . ?
N1 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C17 C17 Si3 113.9(8) 2_657 . ?
C17 C17 H17A 108.8 2_657 . ?
Si3 C17 H17A 108.8 . . ?
C17 C17 H17B 108.8 2_657 . ?
Si3 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C19 C20 117.2(10) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C21 C20 C19 119.7(9) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 117.5(8) . . ?
C20 C21 Si4 125.0(7) . . ?
C22 C21 Si4 117.5(7) . . ?
N1 C22 C21 122.0(8) . . ?
N1 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 121.8(8) . . ?
N2 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 115.1(7) . . ?
C29 C28 Si1 121.8(6) . . ?
C27 C28 Si1 123.1(6) . . ?
N2 C29 C28 124.9(7) . . ?
N2 C29 H29 117.6 . . ?
C28 C29 H29 117.6 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C32 Si1 113.4(7) 2_657 . ?
C32 C32 H32A 108.9 2_657 . ?
Si1 C32 H32A 108.9 . . ?
C32 C32 H32B 108.9 2_657 . ?
Si1 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
O2A C34A H34A 109.5 . . ?
O2A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
O2A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O2B C34B H34D 109.5 . . ?
O2B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O2B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.084






















_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
####################################################################### 
# 
# 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_CuSiF6
_database_code_depnum_ccdc_archive 'CCDC 1955860'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2020-02-14 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          480
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H56 Cu F6 N4 O2 Si5'
_chemical_formula_weight         870.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   16.9733(3)
_cell_length_b                   16.9733(3)
_cell_length_c                   16.2497(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4681.42(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108418
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5833
_reflns_number_gt                3993
_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       'Bruker APEXII'
_computing_cell_refinement       'Bruker APEXII'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0748P)²+7.0230P] 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         5833
_refine_ls_number_parameters     247
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.250000 0.250000 0.51791(4) 0.02806(19) Uani 1 4 d S TU P . .
Si1 Si 0.45497(6) 0.48136(6) 0.65711(6) 0.0391(2) Uani 1 1 d . U . . .
F1 F 0.250000 0.250000 0.1620(2) 0.0486(10) Uani 1 4 d S TU P . .
O1 O 0.2580(7) 0.5067(4) 0.2182(6) 0.217(4) Uani 1 1 d . U . . .
H1 H 0.219378 0.476955 0.221421 0.326 Uiso 1 1 calc R U . . .
N1 N 0.29089(16) 0.36125(15) 0.51820(15) 0.0304(5) Uani 1 1 d . U . . .
C1 C 0.3210(5) 0.4720(4) 0.2533(4) 0.101(2) Uani 1 1 d . U . . .
H1A H 0.331711 0.496739 0.305981 0.152 Uiso 1 1 calc R U . . .
H1B H 0.366482 0.477852 0.217698 0.152 Uiso 1 1 calc R U . . .
H1C H 0.310151 0.416478 0.261634 0.152 Uiso 1 1 calc R U . . .
C10 C 0.3291(3) 0.5232(3) 0.7663(2) 0.0571(11) Uani 1 1 d . U . . .
H00D H 0.291059 0.485111 0.744598 0.069 Uiso 1 1 calc R U . . .
H00E H 0.328145 0.569387 0.730071 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3363(4) 0.6520(3) 0.8996(4) 0.0860(17) Uani 1 1 d . U . . .
H00V H 0.316886 0.691633 0.861625 0.129 Uiso 1 1 calc R U . . .
H00W H 0.393380 0.650559 0.897366 0.129 Uiso 1 1 calc R U . . .
H00X H 0.319538 0.665042 0.955023 0.129 Uiso 1 1 calc R U . . .
C12 C 0.1872(3) 0.5559(4) 0.8737(3) 0.0759(15) Uani 1 1 d . U . . .
H00S H 0.167810 0.596765 0.837200 0.114 Uiso 1 1 calc R U . . .
H00T H 0.169845 0.566625 0.929431 0.114 Uiso 1 1 calc R U . . .
H00U H 0.166867 0.505217 0.856095 0.114 Uiso 1 1 calc R U . . .
C13 C 0.2946(2) 0.4065(2) 0.95192(19) 0.0347(7) Uani 1 1 d . U . . .
H13 H 0.257559 0.393923 0.910935 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3302(2) 0.4800(2) 0.9489(2) 0.0362(7) Uani 1 1 d . U . . .
C15 C 0.3874(2) 0.4945(2) 1.0084(2) 0.0492(9) Uani 1 1 d . U . . .
H15 H 0.414952 0.542529 1.008155 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4041(3) 0.4385(3) 1.0679(3) 0.0578(11) Uani 1 1 d . U . . .
H16 H 0.442718 0.448367 1.107978 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3638(2) 0.3686(2) 1.0679(2) 0.0439(8) Uani 1 1 d . U . . .
H17 H 0.374163 0.331289 1.109262 0.053 Uiso 1 1 calc R U . . .
Cu2 Cu 0.250000 0.250000 1.00989(5) 0.03052(19) Uani 1 4 d S TU P . .
Si2 Si 0.29623(7) 0.55416(6) 0.87043(6) 0.0424(3) Uani 1 1 d . U . . .
F2 F 0.33462(14) 0.30062(17) 0.26611(14) 0.0599(7) Uani 1 1 d . U . . .
N2 N 0.30983(16) 0.35231(17) 1.00999(15) 0.0334(6) Uani 1 1 d . U . . .
C2 C 0.2682(2) 0.4136(2) 0.4609(2) 0.0381(7) Uani 1 1 d . U . . .
H2 H 0.233527 0.397486 0.419124 0.046 Uiso 1 1 calc R U . . .
Si3 Si 0.250000 0.250000 0.26618(9) 0.0281(3) Uani 1 4 d S TU P . .
F3 F 0.250000 0.250000 0.3700(2) 0.0444(10) Uani 1 4 d S TU P . .
C3 C 0.2944(2) 0.4898(2) 0.4619(2) 0.0494(9) Uani 1 1 d . U . . .
H3 H 0.276244 0.526011 0.422514 0.059 Uiso 1 1 calc R U . . .
F4 F 0.250000 0.250000 0.6600(2) 0.0409(9) Uani 1 4 d S TU P . .
Si4 Si 0.250000 0.250000 0.76495(9) 0.0238(3) Uani 1 4 d S TU P . .
C4 C 0.3478(2) 0.5130(2) 0.5215(2) 0.0462(9) Uani 1 1 d . U . . .
H4 H 0.366027 0.565239 0.522383 0.055 Uiso 1 1 calc R U . . .
F5 F 0.34251(12) 0.28428(14) 0.76535(13) 0.0495(6) Uani 1 1 d . U . . .
C5 C 0.34231(19) 0.38407(19) 0.57625(18) 0.0320(6) Uani 1 1 d . U . . .
H5 H 0.357213 0.347143 0.616457 0.038 Uiso 1 1 calc R U . . .
F6 F 0.250000 0.250000 0.8700(2) 0.0416(9) Uani 1 4 d S TU P . .
C6 C 0.3749(2) 0.4593(2) 0.58038(19) 0.0349(7) Uani 1 1 d . U . . .
C7 C 0.5010(3) 0.5770(3) 0.6273(3) 0.0614(12) Uani 1 1 d . U . . .
H00F H 0.544742 0.588299 0.663824 0.092 Uiso 1 1 calc R U . . .
H00H H 0.462171 0.618755 0.631399 0.092 Uiso 1 1 calc R U . . .
H00N H 0.519994 0.573686 0.571083 0.092 Uiso 1 1 calc R U . . .
C8 C 0.5273(3) 0.3991(3) 0.6522(3) 0.0580(10) Uani 1 1 d . U . . .
H00A H 0.572574 0.411710 0.686157 0.087 Uiso 1 1 calc R U . . .
H00B H 0.544085 0.391576 0.595745 0.087 Uiso 1 1 calc R U . . .
H00C H 0.502816 0.351153 0.672303 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4110(2) 0.4866(3) 0.7625(2) 0.0536(10) Uani 1 1 d . U . . .
H00Q H 0.408226 0.433115 0.785065 0.064 Uiso 1 1 calc R U . . .
H00R H 0.446392 0.517196 0.797874 0.064 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
Cu1 N1 2.012(3) 2 ?
Cu1 N1 2.012(3) 4 ?
Cu1 N1 2.012(3) 3 ?
Cu1 N1 2.012(3) . ?
Cu1 F4 2.309(4) . ?
Cu1 F3 2.404(4) . ?
Si1 C8 1.860(5) . ?
Si1 C7 1.866(4) . ?
Si1 C9 1.870(4) . ?
Si1 C6 1.882(3) . ?
F1 Si3 1.693(4) . ?
O1 C1 1.348(10) . ?
O1 H1 0.8300 . ?
N1 C5 1.342(4) . ?
N1 C2 1.343(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C10 C9 1.525(6) . ?
C10 Si2 1.857(4) . ?
C10 H00D 0.9800 . ?
C10 H00E 0.9800 . ?
C11 Si2 1.856(5) . ?
C11 H00V 0.9700 . ?
C11 H00W 0.9700 . ?
C11 H00X 0.9700 . ?
C12 Si2 1.851(5) . ?
C12 H00S 0.9700 . ?
C12 H00T 0.9700 . ?
C12 H00U 0.9700 . ?
C13 N2 1.343(4) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.392(5) . ?
C14 Si2 1.882(4) . ?
C15 C16 1.385(6) . ?
C15 H15 0.9400 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9400 . ?
C17 N2 1.342(4) . ?
C17 H17 0.9400 . ?
Cu2 N2 2.012(3) . ?
Cu2 N2 2.012(3) 2 ?
Cu2 N2 2.012(3) 4 ?
Cu2 N2 2.012(3) 3 ?
Cu2 F6 2.273(4) . ?
F2 Si3 1.674(2) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9400 . ?
Si3 F3 1.687(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9400 . ?
F4 Si4 1.705(4) . ?
Si4 F5 1.674(2) 2 ?
Si4 F5 1.674(2) 4 ?
Si4 F5 1.674(2) 3 ?
Si4 F5 1.675(2) . ?
Si4 F6 1.707(4) . ?
C4 C6 1.398(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9400 . ?
C7 H00F 0.9700 . ?
C7 H00H 0.9700 . ?
C7 H00N 0.9700 . ?
C8 H00A 0.9700 . ?
C8 H00B 0.9700 . ?
C8 H00C 0.9700 . ?
C9 H00Q 0.9800 . ?
C9 H00R 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
N1 Cu1 N1 90.000(1) 2 4 ?
N1 Cu1 N1 90.000(1) 2 3 ?
N1 Cu1 N1 179.73(14) 4 3 ?
N1 Cu1 N1 179.73(14) 2 . ?
N1 Cu1 N1 90.001(1) 4 . ?
N1 Cu1 N1 89.998(1) 3 . ?
N1 Cu1 F4 89.86(7) 2 . ?
N1 Cu1 F4 89.86(7) 4 . ?
N1 Cu1 F4 89.86(7) 3 . ?
N1 Cu1 F4 89.87(7) . . ?
N1 Cu1 F3 90.14(7) 2 . ?
N1 Cu1 F3 90.14(7) 4 . ?
N1 Cu1 F3 90.14(7) 3 . ?
N1 Cu1 F3 90.13(7) . . ?
F4 Cu1 F3 180.0 . . ?
C8 Si1 C7 111.5(2) . . ?
C8 Si1 C9 109.7(2) . . ?
C7 Si1 C9 111.3(2) . . ?
C8 Si1 C6 107.41(18) . . ?
C7 Si1 C6 107.64(19) . . ?
C9 Si1 C6 109.15(17) . . ?
C1 O1 H1 109.5 . . ?
C5 N1 C2 118.8(3) . . ?
C5 N1 Cu1 119.8(2) . . ?
C2 N1 Cu1 121.4(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 Si2 115.2(3) . . ?
C9 C10 H00D 108.5 . . ?
Si2 C10 H00D 108.5 . . ?
C9 C10 H00E 108.5 . . ?
Si2 C10 H00E 108.5 . . ?
H00D C10 H00E 107.5 . . ?
Si2 C11 H00V 109.5 . . ?
Si2 C11 H00W 109.5 . . ?
H00V C11 H00W 109.5 . . ?
Si2 C11 H00X 109.5 . . ?
H00V C11 H00X 109.5 . . ?
H00W C11 H00X 109.5 . . ?
Si2 C12 H00S 109.5 . . ?
Si2 C12 H00T 109.5 . . ?
H00S C12 H00T 109.5 . . ?
Si2 C12 H00U 109.5 . . ?
H00S C12 H00U 109.5 . . ?
H00T C12 H00U 109.5 . . ?
N2 C13 C14 123.8(3) . . ?
N2 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 116.0(3) . . ?
C13 C14 Si2 119.5(3) . . ?
C15 C14 Si2 124.5(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N2 C17 C16 121.3(3) . . ?
N2 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N2 Cu2 N2 179.90(15) . 2 ?
N2 Cu2 N2 90.002(1) . 4 ?
N2 Cu2 N2 90.000(1) 2 4 ?
N2 Cu2 N2 89.998(1) . 3 ?
N2 Cu2 N2 90.000(1) 2 3 ?
N2 Cu2 N2 179.90(15) 4 3 ?
N2 Cu2 F6 90.05(7) . . ?
N2 Cu2 F6 90.05(7) 2 . ?
N2 Cu2 F6 90.05(7) 4 . ?
N2 Cu2 F6 90.05(7) 3 . ?
C12 Si2 C11 110.2(3) . . ?
C12 Si2 C10 109.3(2) . . ?
C11 Si2 C10 112.0(3) . . ?
C12 Si2 C14 107.3(2) . . ?
C11 Si2 C14 108.3(2) . . ?
C10 Si2 C14 109.64(18) . . ?
C17 N2 C13 118.9(3) . . ?
C17 N2 Cu2 121.5(2) . . ?
C13 N2 Cu2 119.6(2) . . ?
N1 C2 C3 121.7(3) . . ?
N1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
F2 Si3 F2 90.0 2 4 ?
F2 Si3 F2 90.0 2 3 ?
F2 Si3 F2 179.92(19) 4 3 ?
F2 Si3 F2 179.92(19) 2 . ?
F2 Si3 F2 90.001(1) 4 . ?
F2 Si3 F2 89.999(1) 3 . ?
F2 Si3 F3 90.04(9) 2 . ?
F2 Si3 F3 90.04(9) 4 . ?
F2 Si3 F3 90.04(9) 3 . ?
F2 Si3 F3 90.04(9) . . ?
F2 Si3 F1 89.96(9) 2 . ?
F2 Si3 F1 89.96(9) 4 . ?
F2 Si3 F1 89.96(9) 3 . ?
F2 Si3 F1 89.96(9) . . ?
F3 Si3 F1 180.0 . . ?
Si3 F3 Cu1 180.0 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
Si4 F4 Cu1 180.0 . . ?
F5 Si4 F5 89.999(1) 2 4 ?
F5 Si4 F5 89.999(1) 2 3 ?
F5 Si4 F5 179.55(18) 4 3 ?
F5 Si4 F5 179.55(18) 2 . ?
F5 Si4 F5 89.997(1) 4 . ?
F5 Si4 F5 90.001(1) 3 . ?
F5 Si4 F4 90.22(9) 2 . ?
F5 Si4 F4 90.22(9) 4 . ?
F5 Si4 F4 90.22(9) 3 . ?
F5 Si4 F4 90.23(9) . . ?
F5 Si4 F6 89.78(9) 2 . ?
F5 Si4 F6 89.78(9) 4 . ?
F5 Si4 F6 89.78(9) 3 . ?
F5 Si4 F6 89.77(9) . . ?
F4 Si4 F6 180.0 . . ?
C3 C4 C6 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C6 C4 H4 119.7 . . ?
N1 C5 C6 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
Si4 F6 Cu2 180.0 . . ?
C5 C6 C4 115.7(3) . . ?
C5 C6 Si1 120.0(3) . . ?
C4 C6 Si1 124.2(3) . . ?
Si1 C7 H00F 109.5 . . ?
Si1 C7 H00H 109.5 . . ?
H00F C7 H00H 109.5 . . ?
Si1 C7 H00N 109.5 . . ?
H00F C7 H00N 109.5 . . ?
H00H C7 H00N 109.5 . . ?
Si1 C8 H00A 109.5 . . ?
Si1 C8 H00B 109.5 . . ?
H00A C8 H00B 109.5 . . ?
Si1 C8 H00C 109.5 . . ?
H00A C8 H00C 109.5 . . ?
H00B C8 H00C 109.5 . . ?
C10 C9 Si1 114.9(3) . . ?
C10 C9 H00Q 108.6 . . ?
Si1 C9 H00Q 108.6 . . ?
C10 C9 H00R 108.6 . . ?
Si1 C9 H00R 108.6 . . ?
H00Q C9 H00R 107.5 . . ?

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.101






















_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
