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

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

data_CuPF6
_database_code_depnum_ccdc_archive 'CCDC 2149948'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;

_vrf_PLAT420_CuPF6               
; 
RESPONSE: Caused by coordinated MeOH problem.
;


_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H96 Cu3 N12 Si6, 6(F6 P), 5(C H4 O)'
_chemical_formula_sum            'C83 H116 Cu3 F36 N12 O5 P6 Si6'
_chemical_formula_weight         2590.85

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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.8423(13)
_cell_length_b                   17.3694(16)
_cell_length_c                   27.211(2)
_cell_angle_alpha                79.4150(10)
_cell_angle_beta                 74.4670(10)
_cell_angle_gamma                70.3750(10)
_cell_volume                     6332.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.76

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_T_max  0.7454
_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                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108137
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.781
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24891
_reflns_number_gt                16230
_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 APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1159P)²+11.5996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         24891
_refine_ls_number_parameters     1865
_refine_ls_number_restraints     4465
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2328
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.035
_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 0.11324(4) 0.47625(4) 0.81654(2) 0.04677(17) Uani 1 1 d . U . . .
C2 C 0.2380(10) -0.1344(7) 0.9423(4) 0.166(5) Uani 1 1 d . U . . .
H2A H 0.293540 -0.137572 0.955792 0.248 Uiso 1 1 calc R U . . .
H2B H 0.229363 -0.188386 0.946967 0.248 Uiso 1 1 calc R U . . .
H2C H 0.179254 -0.096403 0.960357 0.248 Uiso 1 1 calc R U . . .
O1 O 0.2561(3) -0.1054(3) 0.88747(17) 0.0779(12) Uani 1 1 d . U . . .
H1 H 0.255982 -0.148126 0.872516 0.117 Uiso 1 1 d R U . . .
F1 F 0.3057(5) 0.5530(6) 1.0250(3) 0.207(3) Uani 1 1 d . U . . .
Cu2 Cu 0.41373(4) 0.25003(4) 0.58621(2) 0.04466(16) Uani 1 1 d . U . . .
F2 F 0.1523(5) 0.6181(5) 1.0300(3) 0.172(3) Uani 1 1 d . U . . .
Cu3 Cu 0.25210(5) 0.02137(4) 0.84306(2) 0.05213(18) Uani 1 1 d . U . . .
F3 F 0.2659(7) 0.6070(6) 0.9543(3) 0.207(3) Uani 1 1 d . U . . .
F5 F 0.1954(8) 0.4911(7) 1.0425(3) 0.233(4) Uani 1 1 d . U . . .
F6 F 0.1533(5) 0.5459(5) 0.9724(3) 0.188(3) Uani 1 1 d . U . . .
N1C N 0.1297(3) 0.0908(3) 0.88718(16) 0.0558(10) Uani 1 1 d . U . . .
N2C N -0.0178(3) 0.4573(3) 0.82551(15) 0.0500(10) Uani 1 1 d . U . . .
Si1D Si 0.37787(12) 0.23606(11) 0.93057(6) 0.0611(4) Uani 1 1 d . U . . .
N1D N 0.3366(3) 0.0377(3) 0.88478(16) 0.0536(10) Uani 1 1 d . U . . .
N2D N 0.1358(3) 0.4033(3) 0.88283(15) 0.0506(10) Uani 1 1 d . U . . .
Si1E Si 0.63638(12) 0.03272(11) 0.72934(7) 0.0655(5) Uani 1 1 d . U . . .
N1E N 0.3750(3) -0.0220(3) 0.78885(16) 0.0517(10) Uani 1 1 d . U . . .
N2E N 0.5410(3) 0.1965(2) 0.60917(15) 0.0458(9) Uani 1 1 d . U . . .
Si1F Si 0.51180(10) 0.44486(9) 0.70161(6) 0.0489(3) Uani 1 1 d . U . . .
N1F N 0.2449(3) 0.4927(3) 0.80664(15) 0.0471(9) Uani 1 1 d . U . . .
N2F N 0.4201(3) 0.3611(2) 0.59670(14) 0.0425(9) Uani 1 1 d . U . . .
Si1A Si 0.01697(10) 0.46877(9) 0.62536(5) 0.0450(3) Uani 1 1 d . U . . .
N1A N 0.2832(3) 0.3028(2) 0.56675(15) 0.0438(9) Uani 1 1 d . U . . .
N2A N 0.1098(3) 0.5225(2) 0.74232(14) 0.0429(9) Uani 1 1 d . U . . .
Si1B Si 0.14293(11) 0.05974(10) 0.64747(6) 0.0539(4) Uani 1 1 d . U . . .
N1B N 0.3882(3) 0.1394(2) 0.59550(15) 0.0443(9) Uani 1 1 d . U . . .
N2B N 0.1675(3) 0.0089(3) 0.79963(17) 0.0528(10) Uani 1 1 d . U . . .
Si1C Si -0.12774(12) 0.26028(12) 0.85806(8) 0.0705(5) Uani 1 1 d . U . . .
F4 F 0.3046(5) 0.4812(6) 0.9665(3) 0.198(3) Uani 1 1 d . U . . .
P5 P 0.22941(18) 0.5484(2) 0.99853(8) 0.1077(8) Uani 1 1 d . U . . .
C1A C 0.2624(4) 0.2756(3) 0.52918(19) 0.0529(12) Uani 1 1 d . U . . .
H1AA H 0.312473 0.235980 0.509790 0.063 Uiso 1 1 calc R U . . .
C2A C 0.1718(4) 0.3030(3) 0.5179(2) 0.0559(13) Uani 1 1 d . U . . .
H2AA H 0.159862 0.282143 0.491548 0.067 Uiso 1 1 calc R U . . .
C3A C 0.0992(4) 0.3607(3) 0.54530(19) 0.0531(12) Uani 1 1 d . U . . .
H3AA H 0.036803 0.380217 0.537565 0.064 Uiso 1 1 calc R U . . .
C4A C 0.1162(4) 0.3921(3) 0.58556(17) 0.0436(10) Uani 1 1 d . U . . .
C5A C 0.2106(3) 0.3596(3) 0.59387(17) 0.0429(10) Uani 1 1 d . U . . .
H5A H 0.224835 0.378550 0.620263 0.051 Uiso 1 1 calc R U . . .
C6A C 0.1423(4) 0.5858(3) 0.7205(2) 0.0513(12) Uani 1 1 d . U . . .
H6A H 0.163661 0.612024 0.740447 0.062 Uiso 1 1 calc R U . . .
C7A C 0.1460(4) 0.6146(3) 0.6693(2) 0.0568(13) Uani 1 1 d . U . . .
H7A H 0.171486 0.658512 0.654766 0.068 Uiso 1 1 calc R U . . .
C8A C 0.1129(4) 0.5793(3) 0.6403(2) 0.0551(13) Uani 1 1 d . U . . .
H8A H 0.115015 0.598806 0.605524 0.066 Uiso 1 1 calc R U . . .
C9A C 0.0754(3) 0.5136(3) 0.66197(18) 0.0431(10) Uani 1 1 d . U . . .
C10A C 0.0772(3) 0.4871(3) 0.71305(17) 0.0409(10) Uani 1 1 d . U . . .
H10A H 0.054446 0.441950 0.728238 0.049 Uiso 1 1 calc R U . . .
C1B C 0.4569(4) 0.0729(3) 0.5772(2) 0.0577(13) Uani 1 1 d . U . . .
H1BA H 0.520074 0.076758 0.561295 0.069 Uiso 1 1 calc R U . . .
C2B C 0.4400(5) -0.0011(4) 0.5804(3) 0.0695(16) Uani 1 1 d . U . . .
H2BA H 0.490847 -0.046884 0.567507 0.083 Uiso 1 1 calc R U . . .
C3B C 0.3495(5) -0.0070(3) 0.6023(3) 0.0669(15) Uani 1 1 d . U . . .
H3BA H 0.337007 -0.057134 0.604035 0.080 Uiso 1 1 calc R U . . .
C4B C 0.2734(4) 0.0607(3) 0.6225(2) 0.0503(11) Uani 1 1 d . U . . .
C5B C 0.2989(4) 0.1321(3) 0.61823(18) 0.0453(11) Uani 1 1 d . U . . .
H5B H 0.250424 0.178273 0.632165 0.054 Uiso 1 1 calc R U . . .
C6B C 0.1796(4) 0.0330(3) 0.74899(19) 0.0492(11) Uani 1 1 d . U . . .
H6B H 0.230032 0.056733 0.733300 0.059 Uiso 1 1 calc R U . . .
C7B C 0.1230(4) 0.0252(3) 0.7188(2) 0.0516(12) Uani 1 1 d . U . . .
C8B C 0.0493(5) -0.0098(4) 0.7432(2) 0.0674(15) Uani 1 1 d . U . . .
H8B H 0.008814 -0.017096 0.724222 0.081 Uiso 1 1 calc R U . . .
C9B C 0.0353(5) -0.0337(4) 0.7944(2) 0.0745(17) Uani 1 1 d . U . . .
H9B H -0.015427 -0.056753 0.810963 0.089 Uiso 1 1 calc R U . . .
C10B C 0.0953(4) -0.0242(4) 0.8221(2) 0.0621(14) Uani 1 1 d . U . . .
H10B H 0.085338 -0.041197 0.857457 0.075 Uiso 1 1 calc R U . . .
C11B C 0.1199(5) -0.0146(4) 0.6154(3) 0.0793(19) Uani 1 1 d . U . . .
H11D H 0.050390 -0.009324 0.624492 0.119 Uiso 1 1 calc R U . . .
H11E H 0.156733 -0.070010 0.626258 0.119 Uiso 1 1 calc R U . . .
H11F H 0.140389 -0.003593 0.578492 0.119 Uiso 1 1 calc R U . . .
C12B C 0.0609(4) 0.1662(4) 0.6363(3) 0.0769(18) Uani 1 1 d . U . . .
H12A H 0.068328 0.201188 0.658394 0.092 Uiso 1 1 calc R U . . .
H12B H 0.081603 0.187682 0.600599 0.092 Uiso 1 1 calc R U . . .
C13B C -0.0482(6) 0.1713(6) 0.6468(4) 0.118(3) Uani 1 1 d . U . . .
H13C H -0.087716 0.228520 0.643991 0.177 Uiso 1 1 calc R U . . .
H13D H -0.067925 0.145929 0.681135 0.177 Uiso 1 1 calc R U . . .
H13E H -0.057678 0.142851 0.622015 0.177 Uiso 1 1 calc R U . . .
C1C C 0.1143(5) 0.0851(4) 0.9386(2) 0.0714(16) Uani 1 1 d . U . . .
H1CA H 0.163251 0.048130 0.954621 0.086 Uiso 1 1 calc R U . . .
C2C C 0.0315(5) 0.1301(5) 0.9683(3) 0.092(2) Uani 1 1 d . U . . .
H2CA H 0.023539 0.123943 1.004088 0.111 Uiso 1 1 calc R U . . .
C3C C -0.0414(5) 0.1855(5) 0.9455(3) 0.088(2) Uani 1 1 d . U . . .
H3CA H -0.098635 0.217914 0.965753 0.105 Uiso 1 1 calc R U . . .
C4C C -0.0293(4) 0.1927(4) 0.8929(2) 0.0627(14) Uani 1 1 d . U . . .
C5C C 0.0582(4) 0.1453(3) 0.8660(2) 0.0547(12) Uani 1 1 d . U . . .
H5C H 0.068757 0.151592 0.830038 0.066 Uiso 1 1 calc R U . . .
C6C C -0.0293(4) 0.3828(4) 0.83734(19) 0.0528(12) Uani 1 1 d . U . . .
H6C H 0.026111 0.337906 0.841421 0.063 Uiso 1 1 calc R U . . .
C7C C -0.1176(4) 0.3670(4) 0.8440(2) 0.0582(13) Uani 1 1 d . U . . .
C8C C -0.1969(5) 0.4342(4) 0.8380(3) 0.0806(18) Uani 1 1 d . U . . .
H8C H -0.258703 0.427132 0.842278 0.097 Uiso 1 1 calc R U . . .
C9C C -0.1869(5) 0.5126(5) 0.8256(3) 0.0850(19) Uani 1 1 d . U . . .
H9C H -0.241253 0.558713 0.821712 0.102 Uiso 1 1 calc R U . . .
C10C C -0.0961(4) 0.5211(4) 0.8193(2) 0.0654(14) Uani 1 1 d . U . . .
H10C H -0.088520 0.573790 0.810245 0.078 Uiso 1 1 calc R U . C .
C1D C 0.4101(4) -0.0259(4) 0.8983(2) 0.0641(14) Uani 1 1 d . U . . .
H1D H 0.416468 -0.078984 0.891727 0.077 Uiso 1 1 calc R U . . .
C2D C 0.4768(5) -0.0156(4) 0.9218(2) 0.0732(17) Uani 1 1 d . U . . .
H2D H 0.527489 -0.061147 0.931018 0.088 Uiso 1 1 calc R U . . .
C3D C 0.4686(5) 0.0605(4) 0.9313(2) 0.0679(15) Uani 1 1 d . U . . .
H3D H 0.514687 0.067708 0.946544 0.081 Uiso 1 1 calc R U . . .
C4D C 0.3922(4) 0.1285(4) 0.91873(19) 0.0554(12) Uani 1 1 d . U . . .
C5D C 0.3288(4) 0.1123(3) 0.89515(19) 0.0532(12) Uani 1 1 d . U . . .
H5D H 0.277105 0.156803 0.885919 0.064 Uiso 1 1 calc R U . . .
C6D C 0.2257(4) 0.3516(3) 0.88581(18) 0.0487(11) Uani 1 1 d . U . . .
H6D H 0.276238 0.350240 0.856212 0.058 Uiso 1 1 calc R U . . .
C7D C 0.2497(4) 0.3004(3) 0.92873(19) 0.0548(12) Uani 1 1 d . U . . .
C8D C 0.1707(5) 0.3047(4) 0.9719(2) 0.0742(17) Uani 1 1 d . U . . .
H8D H 0.181083 0.272013 1.002713 0.089 Uiso 1 1 calc R U . . .
C9D C 0.0794(5) 0.3562(5) 0.9690(2) 0.0797(19) Uani 1 1 d . U . . .
H9D H 0.026602 0.358050 0.997555 0.096 Uiso 1 1 calc R U . . .
C10D C 0.0646(4) 0.4052(4) 0.9247(2) 0.0607(14) Uani 1 1 d . U . . .
H10D H 0.001624 0.441540 0.923851 0.073 Uiso 1 1 calc R U . . .
C1E C 0.4482(4) 0.0130(3) 0.7757(2) 0.0505(12) Uani 1 1 d . U . . .
H1E H 0.439287 0.059135 0.791969 0.061 Uiso 1 1 calc R U . . .
C2E C 0.5342(4) -0.0139(4) 0.7406(2) 0.0578(13) Uani 1 1 d . U . . .
C3E C 0.5449(5) -0.0812(4) 0.7154(3) 0.0740(16) Uani 1 1 d . U . . .
H3E H 0.601439 -0.101284 0.690084 0.089 Uiso 1 1 calc R U . . .
C4E C 0.4704(5) -0.1172(4) 0.7288(3) 0.0795(18) Uani 1 1 d . U . . .
H4E H 0.476330 -0.162779 0.712869 0.095 Uiso 1 1 calc R U . . .
C5E C 0.3889(4) -0.0867(4) 0.7650(2) 0.0625(14) Uani 1 1 d . U . . .
H5E H 0.339543 -0.112623 0.773596 0.075 Uiso 1 1 calc R U . . .
C6E C 0.6212(4) 0.2181(3) 0.5836(2) 0.0590(14) Uani 1 1 d . U . . .
H6E H 0.617440 0.256771 0.554511 0.071 Uiso 1 1 calc R U . . .
C7E C 0.7089(4) 0.1851(4) 0.5989(2) 0.0685(16) Uani 1 1 d . U . . .
H7E H 0.764070 0.201375 0.580622 0.082 Uiso 1 1 calc R U . . .
C8E C 0.7151(4) 0.1288(4) 0.6407(2) 0.0682(16) Uani 1 1 d . U . . .
H8E H 0.775394 0.105035 0.650567 0.082 Uiso 1 1 calc R U . . .
C9E C 0.6328(4) 0.1056(3) 0.6693(2) 0.0510(12) Uani 1 1 d . U . . .
C10E C 0.5480(3) 0.1412(3) 0.65088(19) 0.0454(11) Uani 1 1 d . U . . .
H10E H 0.491880 0.125899 0.668566 0.054 Uiso 1 1 calc R U . . .
C1F C 0.2594(4) 0.5308(4) 0.8410(2) 0.0576(13) Uani 1 1 d . U . . .
H1F H 0.208725 0.546544 0.869856 0.069 Uiso 1 1 calc R U . . .
C2F C 0.3458(5) 0.5477(4) 0.8355(2) 0.0684(16) Uani 1 1 d . U . . .
H2F H 0.353544 0.575367 0.860029 0.082 Uiso 1 1 calc R U . . .
C3F C 0.4195(4) 0.5240(4) 0.7943(2) 0.0631(14) Uani 1 1 d . U . . .
H3F H 0.478458 0.536134 0.790082 0.076 Uiso 1 1 calc R U . . .
C4F C 0.4094(4) 0.4815(3) 0.75782(19) 0.0483(11) Uani 1 1 d . U . . .
C5F C 0.3196(4) 0.4683(3) 0.76651(18) 0.0440(10) Uani 1 1 d . U . . .
H5F H 0.309974 0.440261 0.742811 0.053 Uiso 1 1 calc R U . . .
C6F C 0.4486(3) 0.3701(3) 0.63731(18) 0.0439(10) Uani 1 1 d . U . . .
H6F H 0.462720 0.324121 0.661507 0.053 Uiso 1 1 calc R U . . .
C7F C 0.4588(3) 0.4428(3) 0.64642(18) 0.0434(10) Uani 1 1 d . U . . .
C8F C 0.4363(4) 0.5093(3) 0.6099(2) 0.0542(12) Uani 1 1 d . U . . .
H8F H 0.442271 0.559891 0.613845 0.065 Uiso 1 1 calc R U . . .
C9F C 0.4056(4) 0.5021(3) 0.5685(2) 0.0578(13) Uani 1 1 d . U . . .
H9F H 0.388917 0.547818 0.544470 0.069 Uiso 1 1 calc R U . . .
C10F C 0.3994(4) 0.4273(3) 0.5623(2) 0.0504(12) Uani 1 1 d . U . . .
H10F H 0.380043 0.422245 0.533097 0.060 Uiso 1 1 calc R U . . .
C11A C -0.0407(10) 0.5527(12) 0.5800(7) 0.053(3) Uani 0.636(8) 1 d . U P A 3
H11A H -0.093410 0.594077 0.599168 0.079 Uiso 0.636(8) 1 calc R U P A 3
H11B H -0.066879 0.530541 0.558681 0.079 Uiso 0.636(8) 1 calc R U P A 3
H11C H 0.008105 0.577477 0.558530 0.079 Uiso 0.636(8) 1 calc R U P A 3
C13A C -0.0723(13) 0.4188(14) 0.6688(8) 0.060(4) Uani 0.636(8) 1 d . U P A 3
H13A H -0.095268 0.391500 0.648313 0.073 Uiso 0.636(8) 1 calc R U P A 3
H13B H -0.038632 0.376407 0.692584 0.073 Uiso 0.636(8) 1 calc R U P A 3
C14A C -0.1587(9) 0.4770(10) 0.6990(5) 0.106(4) Uani 0.636(8) 1 d . U P A 3
H14A H -0.198632 0.446570 0.723326 0.159 Uiso 0.636(8) 1 calc R U P A 3
H14B H -0.197282 0.514947 0.676009 0.159 Uiso 0.636(8) 1 calc R U P A 3
H14C H -0.136497 0.507494 0.717368 0.159 Uiso 0.636(8) 1 calc R U P A 3
C13Z C -0.051(2) 0.406(2) 0.6751(14) 0.052(5) Uani 0.364(8) 1 d . U P A 4
H13N H -0.093171 0.438759 0.702446 0.079 Uiso 0.364(8) 1 calc R U P A 4
H13O H -0.004654 0.358324 0.689011 0.079 Uiso 0.364(8) 1 calc R U P A 4
H13P H -0.091003 0.387285 0.659519 0.079 Uiso 0.364(8) 1 calc R U P A 4
C11Z C -0.067(2) 0.554(2) 0.5907(13) 0.058(5) Uani 0.364(8) 1 d . U P A 4
H11S H -0.027596 0.586227 0.566505 0.070 Uiso 0.364(8) 1 calc R U P A 4
H11T H -0.093940 0.529878 0.570502 0.070 Uiso 0.364(8) 1 calc R U P A 4
C12Z C -0.1394(14) 0.6048(13) 0.6183(8) 0.092(7) Uani 0.364(8) 1 d . U P A 4
H12I H -0.200356 0.595953 0.617820 0.137 Uiso 0.364(8) 1 calc R U P A 4
H12J H -0.141303 0.660755 0.604481 0.137 Uiso 0.364(8) 1 calc R U P A 4
H12K H -0.131085 0.595483 0.653252 0.137 Uiso 0.364(8) 1 calc R U P A 4
C11C C -0.0988(14) 0.2236(12) 0.7900(6) 0.074(4) Uani 0.608(5) 1 d . U P B 1
H11G H -0.156342 0.247137 0.775434 0.111 Uiso 0.608(5) 1 calc R U P B 1
H11H H -0.081057 0.164095 0.793051 0.111 Uiso 0.608(5) 1 calc R U P B 1
H11I H -0.044741 0.241317 0.767887 0.111 Uiso 0.608(5) 1 calc R U P B 1
C12C C -0.2513(16) 0.2692(12) 0.9084(8) 0.094(5) Uani 0.608(5) 1 d D U P B 1
H12C H -0.249508 0.287511 0.939953 0.113 Uiso 0.608(5) 1 calc R U P B 1
H12D H -0.306164 0.308402 0.894726 0.113 Uiso 0.608(5) 1 calc R U P B 1
C13C C -0.2619(14) 0.1854(11) 0.9183(9) 0.163(8) Uani 0.608(5) 1 d D U P B 1
H13F H -0.268533 0.169897 0.887278 0.245 Uiso 0.608(5) 1 calc R U P B 1
H13G H -0.319827 0.184766 0.945250 0.245 Uiso 0.608(5) 1 calc R U P B 1
H13H H -0.204398 0.146637 0.928984 0.245 Uiso 0.608(5) 1 calc R U P B 1
C11X C -0.251(2) 0.2575(17) 0.8907(10) 0.075(6) Uani 0.392(5) 1 d . U P B 2
H11U H -0.298423 0.302918 0.876111 0.113 Uiso 0.392(5) 1 calc R U P B 2
H11V H -0.260938 0.262078 0.926898 0.113 Uiso 0.392(5) 1 calc R U P B 2
H11W H -0.258562 0.206007 0.886480 0.113 Uiso 0.392(5) 1 calc R U P B 2
C12X C -0.119(3) 0.213(2) 0.8064(11) 0.084(5) Uani 0.392(5) 1 d . U P B 2
H12L H -0.149932 0.258119 0.782834 0.101 Uiso 0.392(5) 1 calc R U P B 2
H12M H -0.049185 0.196652 0.790454 0.101 Uiso 0.392(5) 1 calc R U P B 2
C13X C -0.148(2) 0.1516(18) 0.8012(12) 0.142(8) Uani 0.392(5) 1 d . U P B 2
H13R H -0.114318 0.101959 0.820015 0.213 Uiso 0.392(5) 1 calc R U P B 2
H13S H -0.132482 0.143535 0.765184 0.213 Uiso 0.392(5) 1 calc R U P B 2
H13T H -0.218248 0.163979 0.814590 0.213 Uiso 0.392(5) 1 calc R U P B 2
C11D C 0.4049(17) 0.2385(15) 0.9936(8) 0.080(4) Uani 0.608(5) 1 d . U P B 1
H11J H 0.402060 0.293939 0.997020 0.119 Uiso 0.608(5) 1 calc R U P B 1
H11K H 0.469940 0.201554 0.995182 0.119 Uiso 0.608(5) 1 calc R U P B 1
H11L H 0.356736 0.221255 1.021311 0.119 Uiso 0.608(5) 1 calc R U P B 1
C12D C 0.469(2) 0.2780(16) 0.8761(9) 0.076(4) Uani 0.608(5) 1 d D U P B 1
H12E H 0.532720 0.235539 0.869263 0.091 Uiso 0.608(5) 1 calc R U P B 1
H12F H 0.444221 0.293255 0.844556 0.091 Uiso 0.608(5) 1 calc R U P B 1
C13D C 0.4807(11) 0.3516(9) 0.8918(7) 0.121(5) Uani 0.608(5) 1 d D U P B 1
H13I H 0.490615 0.339745 0.926517 0.181 Uiso 0.608(5) 1 calc R U P B 1
H13J H 0.422130 0.397874 0.890238 0.181 Uiso 0.608(5) 1 calc R U P B 1
H13Z H 0.536981 0.365014 0.868723 0.181 Uiso 0.608(5) 1 calc R U P B 1
C11Y C 0.460(4) 0.275(3) 0.8846(14) 0.073(6) Uani 0.392(5) 1 d . U P B 2
H1YA H 0.460721 0.261916 0.851272 0.109 Uiso 0.392(5) 1 calc R U P B 2
H1YB H 0.524493 0.250942 0.891801 0.109 Uiso 0.392(5) 1 calc R U P B 2
H1YC H 0.439933 0.334144 0.884764 0.109 Uiso 0.392(5) 1 calc R U P B 2
C12Y C 0.390(3) 0.222(2) 0.9992(13) 0.074(5) Uani 0.392(5) 1 d . U P B 2
H12N H 0.336891 0.263788 1.018360 0.088 Uiso 0.392(5) 1 calc R U P B 2
H12O H 0.384473 0.167756 1.015174 0.088 Uiso 0.392(5) 1 calc R U P B 2
C13Y C 0.4911(19) 0.2286(17) 1.0014(10) 0.128(7) Uani 0.392(5) 1 d . U P B 2
H13U H 0.532148 0.175094 1.012522 0.192 Uiso 0.392(5) 1 calc R U P B 2
H13V H 0.480819 0.267169 1.025553 0.192 Uiso 0.392(5) 1 calc R U P B 2
H13W H 0.523145 0.247816 0.967696 0.192 Uiso 0.392(5) 1 calc R U P B 2
O2 O 0.0370(3) 0.6016(3) 0.84795(16) 0.0624(13) Uani 0.902(6) 1 d . U P C 3
H2 H 0.021142 0.642019 0.834522 0.094 Uiso 0.902(6) 1 d R U P C 3
C1 C -0.0264(8) 0.6228(6) 0.8966(4) 0.115(3) Uani 0.902(6) 1 d . U P C 3
H1A H -0.045754 0.681753 0.897448 0.173 Uiso 0.902(6) 1 calc R U P C 3
H1B H 0.008030 0.595255 0.923667 0.173 Uiso 0.902(6) 1 calc R U P C 3
H1C H -0.084258 0.605590 0.901516 0.173 Uiso 0.902(6) 1 calc R U P C 3
C1X C -0.142(3) 0.637(3) 0.9079(15) 0.042(8) Uani 0.098(6) 1 d D U P C -4
H1X1 H -0.114597 0.603615 0.936178 0.063 Uiso 0.098(6) 1 calc R U P C -4
H1X2 H -0.213107 0.653057 0.917969 0.063 Uiso 0.098(6) 1 calc R U P C -4
H1X3 H -0.120562 0.685625 0.898650 0.063 Uiso 0.098(6) 1 calc R U P C -4
O1X O -0.109(4) 0.590(3) 0.8647(18) 0.094(7) Uani 0.098(6) 1 d D U P C -4
H1X H -0.107459 0.621987 0.837826 0.141 Uiso 0.098(6) 1 calc R U P C -4
C11E C 0.7598(14) -0.0576(12) 0.7120(7) 0.088(5) Uani 0.608(5) 1 d . U P B 1
H11M H 0.813775 -0.042951 0.717431 0.132 Uiso 0.608(5) 1 calc R U P B 1
H11N H 0.772161 -0.066649 0.676364 0.132 Uiso 0.608(5) 1 calc R U P B 1
H11O H 0.754083 -0.107421 0.733753 0.132 Uiso 0.608(5) 1 calc R U P B 1
C12E C 0.6059(14) 0.1028(12) 0.7853(8) 0.078(4) Uani 0.608(5) 1 d . U P B 1
H12Z H 0.557993 0.156390 0.779198 0.094 Uiso 0.608(5) 1 calc R U P B 1
H12Y H 0.582060 0.075858 0.818836 0.094 Uiso 0.608(5) 1 calc R U P B 1
C13E C 0.7126(11) 0.1108(11) 0.7801(5) 0.108(4) Uani 0.608(5) 1 d . U P B 1
H13X H 0.711721 0.137695 0.808496 0.162 Uiso 0.608(5) 1 calc R U P B 1
H13Q H 0.730635 0.143008 0.748026 0.162 Uiso 0.608(5) 1 calc R U P B 1
H13Y H 0.760095 0.056453 0.780488 0.162 Uiso 0.608(5) 1 calc R U P B 1
C11W C 0.631(2) 0.0740(17) 0.7828(13) 0.073(5) Uani 0.392(5) 1 d . U P B 2
H1ZZ H 0.638767 0.031089 0.811136 0.110 Uiso 0.392(5) 1 calc R U P B 2
H1ZY H 0.568324 0.115626 0.791682 0.110 Uiso 0.392(5) 1 calc R U P B 2
H1ZX H 0.683491 0.098829 0.776048 0.110 Uiso 0.392(5) 1 calc R U P B 2
C12W C 0.751(2) -0.042(2) 0.7314(11) 0.082(6) Uani 0.392(5) 1 d . U P B 2
H12P H 0.759674 -0.083527 0.709049 0.098 Uiso 0.392(5) 1 calc R U P B 2
H12Q H 0.801840 -0.015209 0.716086 0.098 Uiso 0.392(5) 1 calc R U P B 2
C13W C 0.765(2) -0.076(2) 0.7699(11) 0.183(12) Uani 0.392(5) 1 d . U P B 2
H1AZ H 0.704447 -0.063495 0.795787 0.274 Uiso 0.392(5) 1 calc R U P B 2
H1AY H 0.812829 -0.057479 0.779322 0.274 Uiso 0.392(5) 1 calc R U P B 2
H1AX H 0.790557 -0.134265 0.767312 0.274 Uiso 0.392(5) 1 calc R U P B 2
C11F C 0.5810(17) 0.5234(15) 0.6794(9) 0.059(4) Uani 0.608(5) 1 d . U P A 1
H11P H 0.628571 0.509354 0.647617 0.089 Uiso 0.608(5) 1 calc R U P B 1
H11Q H 0.614784 0.523541 0.705378 0.089 Uiso 0.608(5) 1 calc R U P B 1
H11R H 0.535232 0.577450 0.673897 0.089 Uiso 0.608(5) 1 calc R U P B 1
C12F C 0.5914(18) 0.3418(13) 0.7173(11) 0.060(4) Uani 0.608(5) 1 d . U P A 1
H12G H 0.550550 0.305245 0.730919 0.072 Uiso 0.608(5) 1 calc R U P B 1
H12H H 0.636325 0.321576 0.685525 0.072 Uiso 0.608(5) 1 calc R U P B 1
C13F C 0.6508(10) 0.3364(8) 0.7552(6) 0.104(4) Uani 0.608(5) 1 d . U P A 1
H13K H 0.681409 0.279079 0.765807 0.155 Uiso 0.608(5) 1 calc R U P B 1
H13L H 0.608307 0.363576 0.784875 0.155 Uiso 0.608(5) 1 calc R U P B 1
H13M H 0.701113 0.362876 0.739422 0.155 Uiso 0.608(5) 1 calc R U P B 1
C11V C 0.576(3) 0.330(2) 0.7257(18) 0.065(6) Uani 0.364(8) 1 d . U P A 2
H1XA H 0.630825 0.305435 0.699011 0.097 Uiso 0.364(8) 1 calc R U P A 2
H1XB H 0.528853 0.299180 0.733980 0.097 Uiso 0.364(8) 1 calc R U P A 2
H1XC H 0.598800 0.328707 0.756104 0.097 Uiso 0.364(8) 1 calc R U P A 2
C12V C 0.592(3) 0.511(3) 0.6898(16) 0.061(5) Uani 0.364(8) 1 d . U P A 2
H12R H 0.628066 0.508942 0.653837 0.073 Uiso 0.364(8) 1 calc R U P A 2
H12S H 0.549891 0.567353 0.693502 0.073 Uiso 0.364(8) 1 calc R U P A 2
C13V C 0.6632(17) 0.4938(16) 0.7206(9) 0.106(7) Uani 0.364(8) 1 d . U P A 2
H1Y1 H 0.630265 0.493035 0.756534 0.159 Uiso 0.364(8) 1 calc R U P A 2
H1Y2 H 0.695547 0.536181 0.711666 0.159 Uiso 0.364(8) 1 calc R U P A 2
H1Y3 H 0.711532 0.440786 0.714218 0.159 Uiso 0.364(8) 1 calc R U P A 2
P2 P 0.2277(9) 0.5885(9) 0.4601(5) 0.066(2) Uani 0.608(5) 1 d . U P B 1
F13 F 0.2063(10) 0.5367(7) 0.5123(4) 0.116(3) Uani 0.608(5) 1 d . U P B 1
F14 F 0.3405(6) 0.5278(6) 0.4541(3) 0.097(2) Uani 0.608(5) 1 d . U P B 1
F15 F 0.2564(8) 0.6487(6) 0.4866(4) 0.116(3) Uani 0.608(5) 1 d . U P B 1
F16 F 0.1238(8) 0.6442(10) 0.4648(5) 0.161(4) Uani 0.608(5) 1 d . U P B 1
F17 F 0.2736(9) 0.6312(7) 0.4050(4) 0.114(3) Uani 0.608(5) 1 d . U P B 1
F18 F 0.2062(8) 0.5332(7) 0.4294(4) 0.141(3) Uani 0.608(5) 1 d . U P B 1
P2A P 0.2338(16) 0.5888(16) 0.4595(8) 0.073(3) Uani 0.392(5) 1 d . U P B 2
F13A F 0.1337(11) 0.5659(11) 0.4699(7) 0.136(4) Uani 0.392(5) 1 d D U P B 2
F14A F 0.3166(12) 0.6171(12) 0.4634(7) 0.132(4) Uani 0.392(5) 1 d . U P B 2
F15A F 0.2395(14) 0.6112(14) 0.4011(6) 0.138(5) Uani 0.392(5) 1 d D U P B 2
F16A F 0.2933(13) 0.5029(10) 0.4589(7) 0.126(4) Uani 0.392(5) 1 d . U P B 2
F17A F 0.2123(16) 0.5721(12) 0.5192(7) 0.122(5) Uani 0.392(5) 1 d . U P B 2
F18A F 0.1614(12) 0.6839(8) 0.4612(6) 0.117(4) Uani 0.392(5) 1 d . U P B 2
P4 P 0.2594(6) 0.2471(5) 0.7488(3) 0.0387(10) Uani 0.800(4) 1 d . U P D 1
F19 F 0.2008(4) 0.3243(3) 0.7788(2) 0.0895(16) Uani 0.800(4) 1 d . U P D 1
F20 F 0.3596(7) 0.2433(7) 0.7627(4) 0.066(2) Uani 0.800(4) 1 d . U P D 1
F21 F 0.2369(4) 0.1879(4) 0.7981(2) 0.0940(17) Uani 0.800(4) 1 d . U P D 1
F22 F 0.3187(4) 0.1681(4) 0.7197(3) 0.0985(18) Uani 0.800(4) 1 d . U P D 1
F23 F 0.1598(8) 0.2495(9) 0.7366(3) 0.069(2) Uani 0.800(4) 1 d . U P D 1
F24 F 0.2854(5) 0.3023(5) 0.6979(2) 0.105(2) Uani 0.800(4) 1 d . U P D 1
P4A P 0.258(3) 0.255(2) 0.7500(15) 0.055(4) Uani 0.200(4) 1 d . U P D 2
F19A F 0.3214(13) 0.2281(16) 0.6961(7) 0.068(4) Uani 0.200(4) 1 d . U P D 2
F20A F 0.341(3) 0.259(3) 0.7726(17) 0.058(5) Uani 0.200(4) 1 d . U P D 2
F21A F 0.2001(14) 0.2537(15) 0.8099(7) 0.074(4) Uani 0.200(4) 1 d . U P D 2
F22A F 0.2802(15) 0.1569(11) 0.7638(9) 0.070(4) Uani 0.200(4) 1 d . U P D 2
F23A F 0.174(3) 0.253(3) 0.7231(15) 0.058(5) Uani 0.200(4) 1 d . U P D 2
F24A F 0.2464(16) 0.3438(11) 0.7251(10) 0.076(4) Uani 0.200(4) 1 d . U P D 2
P6 P 0.7792(6) -0.0376(6) 0.9268(3) 0.178(3) Uani 0.608(5) 1 d D U P B 1
F31 F 0.7115(10) 0.0524(8) 0.9069(5) 0.225(4) Uani 0.608(5) 1 d D U P B 1
F32 F 0.7040(12) -0.0738(14) 0.9125(6) 0.227(5) Uani 0.608(5) 1 d D U P B 1
F33 F 0.8220(11) -0.0646(13) 0.8694(4) 0.222(5) Uani 0.608(5) 1 d D U P B 1
F34 F 0.8854(9) -0.0292(13) 0.9216(6) 0.207(5) Uani 0.608(5) 1 d D U P B 1
F35 F 0.8331(10) -0.1208(9) 0.9589(6) 0.204(5) Uani 0.608(5) 1 d D U P B 1
F36 F 0.7373(12) -0.0006(11) 0.9814(4) 0.227(5) Uani 0.608(5) 1 d D U P B 1
P6A P 0.7940(11) -0.0410(10) 0.9276(5) 0.178(4) Uani 0.392(5) 1 d D U P B 2
F31A F 0.8080(18) 0.0261(17) 0.8789(7) 0.217(6) Uani 0.392(5) 1 d D U P B 2
F32A F 0.6917(15) -0.065(2) 0.9368(7) 0.186(4) Uani 0.392(5) 1 d D U P B 2
F33A F 0.7796(15) -0.1042(16) 0.9787(6) 0.174(5) Uani 0.392(5) 1 d D U P B 2
F34A F 0.8375(16) 0.0154(14) 0.9513(7) 0.189(5) Uani 0.392(5) 1 d D U P B 2
F35A F 0.6907(12) 0.0214(15) 0.9562(9) 0.208(4) Uani 0.392(5) 1 d D U P B 2
F36A F 0.8730(15) -0.1196(14) 0.8985(9) 0.224(6) Uani 0.392(5) 1 d D U P B 2
P1 P 0.7497(3) -0.0840(2) 0.55096(18) 0.0829(10) Uani 0.800(4) 1 d . U P D 1
F25 F 0.6670(5) -0.0544(5) 0.5999(3) 0.126(2) Uani 0.800(4) 1 d . U P D 1
F26 F 0.8232(5) -0.0582(5) 0.5732(4) 0.140(2) Uani 0.800(4) 1 d . U P D 1
F27 F 0.7093(7) 0.0042(5) 0.5244(4) 0.151(3) Uani 0.800(4) 1 d . U P D 1
F28 F 0.8256(5) -0.1100(4) 0.5006(3) 0.134(2) Uani 0.800(4) 1 d . U P D 1
F29 F 0.6779(5) -0.1161(5) 0.5333(3) 0.129(2) Uani 0.800(4) 1 d . U P D 1
F30 F 0.7904(8) -0.1746(5) 0.5760(3) 0.145(3) Uani 0.800(4) 1 d . U P D 1
P1A P 0.7528(17) -0.0928(13) 0.5569(10) 0.128(5) Uani 0.200(4) 1 d D U P D 2
F25A F 0.770(3) -0.115(2) 0.6160(11) 0.161(6) Uani 0.200(4) 1 d D U P D 2
F26A F 0.855(2) -0.1697(18) 0.5477(15) 0.144(7) Uani 0.200(4) 1 d D U P D 2
F27A F 0.677(2) -0.053(3) 0.5177(11) 0.138(6) Uani 0.200(4) 1 d D U P D 2
F28A F 0.679(2) -0.0017(18) 0.5714(17) 0.141(6) Uani 0.200(4) 1 d D U P D 2
F29A F 0.822(2) -0.0326(19) 0.5303(14) 0.141(6) Uani 0.200(4) 1 d D U P D 2
F30A F 0.693(2) -0.160(2) 0.5680(12) 0.143(6) Uani 0.200(4) 1 d D U P D 2
P3 P 0.3012(15) 0.7503(13) 0.7057(7) 0.078(3) Uani 0.543(13) 1 d . U P E 1
F7 F 0.3951(11) 0.7198(10) 0.7305(6) 0.095(4) Uani 0.543(13) 1 d . U P E 1
F8 F 0.2531(9) 0.8224(7) 0.7426(6) 0.120(3) Uani 0.543(13) 1 d . U P E 1
F9 F 0.3494(12) 0.8079(8) 0.6640(5) 0.121(3) Uani 0.543(13) 1 d . U P E 1
F10 F 0.3548(13) 0.6766(9) 0.6727(6) 0.120(4) Uani 0.543(13) 1 d . U P E 1
F11 F 0.2519(9) 0.6948(7) 0.7518(5) 0.107(3) Uani 0.543(13) 1 d . U P E 1
F12 F 0.2016(9) 0.7771(6) 0.6880(6) 0.104(3) Uani 0.543(13) 1 d . U P E 1
P3A P 0.3099(18) 0.7512(16) 0.6999(8) 0.070(3) Uani 0.457(13) 1 d . U P E 2
F7A F 0.3665(14) 0.7364(13) 0.7447(7) 0.093(4) Uani 0.457(13) 1 d . U P E 2
F8A F 0.2483(11) 0.7713(7) 0.6567(6) 0.102(3) Uani 0.457(13) 1 d . U P E 2
F9A F 0.3354(13) 0.6585(9) 0.6927(7) 0.095(4) Uani 0.457(13) 1 d . U P E 2
F10A F 0.3982(11) 0.7666(11) 0.6587(5) 0.114(4) Uani 0.457(13) 1 d . U P E 2
F11A F 0.2735(11) 0.8433(6) 0.7075(7) 0.106(4) Uani 0.457(13) 1 d . U P E 2
F12A F 0.2168(11) 0.7372(10) 0.7402(6) 0.116(4) Uani 0.457(13) 1 d . U P E 2
O3 O 0.4970(13) 0.2539(11) 0.5038(7) 0.035(3) Uani 0.461(14) 1 d D U P F -1
C3 C 0.5730(15) 0.1966(12) 0.4728(8) 0.123(7) Uani 0.461(14) 1 d D U P F -1
H3A H 0.613595 0.225275 0.447403 0.185 Uiso 0.461(14) 1 calc R U P F -1
H3B H 0.544337 0.169529 0.455707 0.185 Uiso 0.461(14) 1 calc R U P F -1
H3C H 0.612906 0.155993 0.494217 0.185 Uiso 0.461(14) 1 calc R U P F -1
O3Z O 0.6797(9) 0.1474(11) 0.4713(6) 0.081(5) Uani 0.298(9) 1 d D U P G -2
H3Z H 0.655904 0.147432 0.502566 0.122 Uiso 0.298(9) 1 calc R U P G -2
C3Z C 0.685(2) 0.2267(15) 0.4503(13) 0.141(10) Uani 0.298(9) 1 d D U P G -2
H3Z1 H 0.629876 0.255433 0.434487 0.211 Uiso 0.298(9) 1 calc R U P G -2
H3Z2 H 0.745823 0.222108 0.424586 0.211 Uiso 0.298(9) 1 calc R U P G -2
H3Z3 H 0.683470 0.256991 0.477248 0.211 Uiso 0.298(9) 1 calc R U P G -2
O1Q O 0.4872(17) 0.2386(15) 0.5003(9) 0.034(4) Uani 0.348(13) 1 d . U P F -3
C1Q C 0.486(2) 0.2953(15) 0.4609(9) 0.116(9) Uani 0.348(13) 1 d . U P F -3
H1Q1 H 0.421439 0.335366 0.464690 0.174 Uiso 0.348(13) 1 calc R U P F -3
H1Q2 H 0.501751 0.269865 0.429523 0.174 Uiso 0.348(13) 1 calc R U P F -3
H1Q3 H 0.534338 0.322473 0.459381 0.174 Uiso 0.348(13) 1 calc R U P F -3


_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 N1F 2.010(4) . ?
Cu1 N2C 2.024(4) . ?
Cu1 N2A 2.039(4) . ?
Cu1 N2D 2.042(4) . ?
Cu1 O2 2.294(4) . ?
C2 O1 1.467(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
O1 Cu3 2.298(4) . ?
O1 H1 0.9109 . ?
F1 P5 1.525(7) . ?
Cu2 N1A 2.013(4) . ?
Cu2 N2E 2.015(4) . ?
Cu2 N2F 2.037(4) . ?
Cu2 N1B 2.039(4) . ?
Cu2 O3 2.252(17) . ?
Cu2 O1Q 2.31(2) . ?
F2 P5 1.561(7) . ?
Cu3 N1D 2.015(4) . ?
Cu3 N1C 2.022(5) . ?
Cu3 N2B 2.023(4) . ?
Cu3 N1E 2.029(5) . ?
F3 P5 1.532(8) . ?
F5 P5 1.502(9) . ?
F6 P5 1.502(7) . ?
N1C C5C 1.344(7) . ?
N1C C1C 1.347(7) . ?
N2C C10C 1.332(7) . ?
N2C C6C 1.333(7) . ?
Si1D C11Y 1.71(4) . ?
Si1D C7D 1.864(6) . ?
Si1D C11D 1.87(2) . ?
Si1D C12Y 1.89(3) . ?
Si1D C4D 1.886(6) . ?
Si1D C12D 1.94(2) . ?
N1D C5D 1.337(7) . ?
N1D C1D 1.342(7) . ?
N2D C10D 1.327(7) . ?
N2D C6D 1.350(6) . ?
Si1E C11W 1.71(3) . ?
Si1E C12W 1.76(3) . ?
Si1E C9E 1.875(5) . ?
Si1E C2E 1.879(5) . ?
Si1E C11E 1.980(18) . ?
Si1E C12E 1.986(19) . ?
N1E C5E 1.331(7) . ?
N1E C1E 1.354(6) . ?
N2E C6E 1.343(6) . ?
N2E C10E 1.348(6) . ?
Si1F C12F 1.83(2) . ?
Si1F C12V 1.85(4) . ?
Si1F C4F 1.876(6) . ?
Si1F C7F 1.884(5) . ?
Si1F C11F 1.89(2) . ?
Si1F C11V 1.97(4) . ?
N1F C1F 1.336(6) . ?
N1F C5F 1.345(6) . ?
N2F C6F 1.335(6) . ?
N2F C10F 1.348(6) . ?
Si1A C11A 1.857(18) . ?
Si1A C13A 1.86(2) . ?
Si1A C4A 1.864(5) . ?
Si1A C13Z 1.88(4) . ?
Si1A C11Z 1.88(3) . ?
Si1A C9A 1.885(5) . ?
N1A C5A 1.343(6) . ?
N1A C1A 1.344(6) . ?
N2A C6A 1.326(6) . ?
N2A C10A 1.354(6) . ?
Si1B C11B 1.850(6) . ?
Si1B C12B 1.863(7) . ?
Si1B C4B 1.878(5) . ?
Si1B C7B 1.896(6) . ?
N1B C1B 1.331(7) . ?
N1B C5B 1.342(6) . ?
N2B C10B 1.336(6) . ?
N2B C6B 1.346(6) . ?
Si1C C12X 1.71(3) . ?
Si1C C11X 1.82(3) . ?
Si1C C7C 1.871(6) . ?
Si1C C4C 1.895(6) . ?
Si1C C12C 1.95(2) . ?
Si1C C11C 1.961(18) . ?
F4 P5 1.531(8) . ?
C1A C2A 1.367(7) . ?
C1A H1AA 0.9400 . ?
C2A C3A 1.356(8) . ?
C2A H2AA 0.9400 . ?
C3A C4A 1.422(6) . ?
C3A H3AA 0.9400 . ?
C4A C5A 1.387(6) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.383(7) . ?
C6A H6A 0.9400 . ?
C7A C8A 1.354(7) . ?
C7A H7A 0.9400 . ?
C8A C9A 1.400(7) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.386(6) . ?
C10A H10A 0.9400 . ?
C1B C2B 1.373(8) . ?
C1B H1BA 0.9400 . ?
C2B C3B 1.346(8) . ?
C2B H2BA 0.9400 . ?
C3B C4B 1.405(8) . ?
C3B H3BA 0.9400 . ?
C4B C5B 1.390(7) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.374(7) . ?
C6B H6B 0.9400 . ?
C7B C8B 1.384(7) . ?
C8B C9B 1.362(8) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.375(8) . ?
C9B H9B 0.9400 . ?
C10B H10B 0.9400 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C12B C13B 1.541(9) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B H13E 0.9700 . ?
C1C C2C 1.351(9) . ?
C1C H1CA 0.9400 . ?
C2C C3C 1.386(10) . ?
C2C H2CA 0.9400 . ?
C3C C4C 1.382(9) . ?
C3C H3CA 0.9400 . ?
C4C C5C 1.376(8) . ?
C5C H5C 0.9400 . ?
C6C C7C 1.386(7) . ?
C6C H6C 0.9400 . ?
C7C C8C 1.373(8) . ?
C8C C9C 1.389(10) . ?
C8C H8C 0.9400 . ?
C9C C10C 1.367(8) . ?
C9C H9C 0.9400 . ?
C10C O1X 1.81(4) . ?
C10C H10C 0.9400 . ?
C1D C2D 1.386(8) . ?
C1D H1D 0.9400 . ?
C2D C3D 1.351(9) . ?
C2D H2D 0.9400 . ?
C3D C4D 1.400(8) . ?
C3D H3D 0.9400 . ?
C4D C5D 1.394(7) . ?
C5D H5D 0.9400 . ?
C6D C7D 1.382(7) . ?
C6D H6D 0.9400 . ?
C7D C8D 1.413(8) . ?
C8D C9D 1.364(9) . ?
C8D H8D 0.9400 . ?
C9D C10D 1.365(8) . ?
C9D H9D 0.9400 . ?
C10D H10D 0.9400 . ?
C1E C2E 1.368(8) . ?
C1E H1E 0.9400 . ?
C2E C3E 1.404(9) . ?
C3E C4E 1.383(9) . ?
C3E H3E 0.9400 . ?
C4E C5E 1.354(9) . ?
C4E H4E 0.9400 . ?
C5E H5E 0.9400 . ?
C6E C7E 1.379(8) . ?
C6E H6E 0.9400 . ?
C7E C8E 1.357(8) . ?
C7E H7E 0.9400 . ?
C8E C9E 1.402(7) . ?
C8E H8E 0.9400 . ?
C9E C10E 1.386(7) . ?
C10E H10E 0.9400 . ?
C1F C2F 1.373(8) . ?
C1F H1F 0.9400 . ?
C2F C3F 1.354(8) . ?
C2F H2F 0.9400 . ?
C3F C4F 1.407(7) . ?
C3F H3F 0.9400 . ?
C4F C5F 1.379(7) . ?
C5F H5F 0.9400 . ?
C6F C7F 1.393(7) . ?
C6F H6F 0.9400 . ?
C7F C8F 1.389(7) . ?
C8F C9F 1.362(7) . ?
C8F H8F 0.9400 . ?
C9F C10F 1.379(7) . ?
C9F H9F 0.9400 . ?
C10F H10F 0.9400 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C13A C14A 1.49(3) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A H14C 0.9700 . ?
C13Z H13N 0.9700 . ?
C13Z H13O 0.9700 . ?
C13Z H13P 0.9700 . ?
C11Z C12Z 1.29(4) . ?
C11Z H11S 0.9800 . ?
C11Z H11T 0.9800 . ?
C12Z H12I 0.9700 . ?
C12Z H12J 0.9700 . ?
C12Z H12K 0.9700 . ?
C11C H11G 0.9700 . ?
C11C H11H 0.9700 . ?
C11C H11I 0.9700 . ?
C12C C13C 1.485(10) . ?
C12C H12C 0.9800 . ?
C12C H12D 0.9800 . ?
C13C H13F 0.9700 . ?
C13C H13G 0.9700 . ?
C13C H13H 0.9700 . ?
C11X H11U 0.9700 . ?
C11X H11V 0.9700 . ?
C11X H11W 0.9700 . ?
C12X C13X 1.31(4) . ?
C12X H12L 0.9800 . ?
C12X H12M 0.9800 . ?
C13X H13R 0.9700 . ?
C13X H13S 0.9700 . ?
C13X H13T 0.9700 . ?
C11D H11J 0.9700 . ?
C11D H11K 0.9700 . ?
C11D H11L 0.9700 . ?
C12D C13D 1.495(10) . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
C13D H13I 0.9700 . ?
C13D H13J 0.9700 . ?
C13D H13Z 0.9700 . ?
C11Y H1YA 0.9700 . ?
C11Y H1YB 0.9700 . ?
C11Y H1YC 0.9700 . ?
C12Y C13Y 1.56(4) . ?
C12Y H12N 0.9800 . ?
C12Y H12O 0.9800 . ?
C13Y H13U 0.9700 . ?
C13Y H13V 0.9700 . ?
C13Y H13W 0.9700 . ?
O2 C1 1.431(10) . ?
O2 H2 0.7232 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1X O1X 1.431(10) . ?
C1X H1X1 0.9700 . ?
C1X H1X2 0.9700 . ?
C1X H1X3 0.9700 . ?
O1X H1X 0.8300 . ?
C11E H11M 0.9700 . ?
C11E H11N 0.9700 . ?
C11E H11O 0.9700 . ?
C12E C13E 1.60(2) . ?
C12E H12Z 0.9800 . ?
C12E H12Y 0.9800 . ?
C13E H13X 0.9700 . ?
C13E H13Q 0.9700 . ?
C13E H13Y 0.9700 . ?
C11W H1ZZ 0.9700 . ?
C11W H1ZY 0.9700 . ?
C11W H1ZX 0.9700 . ?
C12W C13W 1.14(4) . ?
C12W H12P 0.9800 . ?
C12W H12Q 0.9800 . ?
C13W H1AZ 0.9700 . ?
C13W H1AY 0.9700 . ?
C13W H1AX 0.9700 . ?
C11F H11P 0.9700 . ?
C11F H11Q 0.9700 . ?
C11F H11R 0.9700 . ?
C12F C13F 1.50(3) . ?
C12F H12G 0.9800 . ?
C12F H12H 0.9800 . ?
C13F H13K 0.9700 . ?
C13F H13L 0.9700 . ?
C13F H13M 0.9700 . ?
C11V H1XA 0.9700 . ?
C11V H1XB 0.9700 . ?
C11V H1XC 0.9700 . ?
C12V C13V 1.44(4) . ?
C12V H12R 0.9800 . ?
C12V H12S 0.9800 . ?
C13V H1Y1 0.9700 . ?
C13V H1Y2 0.9700 . ?
C13V H1Y3 0.9700 . ?
P2 F16 1.506(17) . ?
P2 F18 1.539(17) . ?
P2 F13 1.550(15) . ?
P2 F15 1.592(17) . ?
P2 F17 1.629(15) . ?
P2 F14 1.635(16) . ?
P2A F16A 1.46(3) . ?
P2A F14A 1.50(3) . ?
P2A F15A 1.55(2) . ?
P2A F17A 1.56(3) . ?
P2A F13A 1.61(2) . ?
P2A F18A 1.64(3) . ?
P4 F21 1.565(7) . ?
P4 F19 1.567(10) . ?
P4 F24 1.569(7) . ?
P4 F22 1.582(10) . ?
P4 F23 1.586(13) . ?
P4 F20 1.606(13) . ?
P4A F24A 1.53(4) . ?
P4A F20A 1.54(6) . ?
P4A F19A 1.57(5) . ?
P4A F22A 1.62(4) . ?
P4A F23A 1.63(6) . ?
P4A F21A 1.63(4) . ?
P6 F34 1.599(8) . ?
P6 F32 1.607(9) . ?
P6 F33 1.611(9) . ?
P6 F36 1.613(9) . ?
P6 F35 1.621(9) . ?
P6 F31 1.633(9) . ?
P6A F31A 1.616(10) . ?
P6A F33A 1.619(10) . ?
P6A F34A 1.635(10) . ?
P6A F35A 1.639(10) . ?
P6A F36A 1.641(10) . ?
P6A F32A 1.648(10) . ?
F32A F35A 1.67(4) . ?
P1 F28 1.552(7) . ?
P1 F27 1.561(8) . ?
P1 F29 1.565(8) . ?
P1 F30 1.579(8) . ?
P1 F25 1.580(7) . ?
P1 F26 1.592(8) . ?
P1A F28A 1.640(10) . ?
P1A F26A 1.641(10) . ?
P1A F30A 1.642(10) . ?
P1A F29A 1.649(10) . ?
P1A F25A 1.650(10) . ?
P1A F27A 1.657(10) . ?
P3 F9 1.56(2) . ?
P3 F10 1.56(3) . ?
P3 F12 1.57(2) . ?
P3 F7 1.60(3) . ?
P3 F8 1.60(2) . ?
P3 F11 1.61(2) . ?
P3A F11A 1.54(3) . ?
P3A F10A 1.54(3) . ?
P3A F9A 1.56(3) . ?
P3A F12A 1.58(3) . ?
P3A F7A 1.60(3) . ?
P3A F8A 1.60(3) . ?
O3 C3 1.421(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
O3Z C3Z 1.411(10) . ?
O3Z H3Z 0.8300 . ?
C3Z H3Z1 0.9700 . ?
C3Z H3Z2 0.9700 . ?
C3Z H3Z3 0.9700 . ?
O1Q C1Q 1.32(4) . ?
C1Q H1Q1 0.9700 . ?
C1Q H1Q2 0.9700 . ?
C1Q H1Q3 0.9700 . ?

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
N1F Cu1 N2C 178.64(18) . . ?
N1F Cu1 N2A 90.04(15) . . ?
N2C Cu1 N2A 89.57(15) . . ?
N1F Cu1 N2D 88.85(16) . . ?
N2C Cu1 N2D 91.20(16) . . ?
N2A Cu1 N2D 165.72(17) . . ?
N1F Cu1 O2 90.41(16) . . ?
N2C Cu1 O2 90.92(17) . . ?
N2A Cu1 O2 94.20(16) . . ?
N2D Cu1 O2 100.03(16) . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 O1 Cu3 133.2(6) . . ?
C2 O1 H1 103.1 . . ?
Cu3 O1 H1 122.4 . . ?
N1A Cu2 N2E 177.28(16) . . ?
N1A Cu2 N2F 91.33(15) . . ?
N2E Cu2 N2F 88.72(16) . . ?
N1A Cu2 N1B 88.26(15) . . ?
N2E Cu2 N1B 90.99(16) . . ?
N2F Cu2 N1B 164.85(16) . . ?
N1A Cu2 O3 92.6(5) . . ?
N2E Cu2 O3 90.1(5) . . ?
N2F Cu2 O3 94.3(4) . . ?
N1B Cu2 O3 100.9(4) . . ?
N1A Cu2 O1Q 88.9(7) . . ?
N2E Cu2 O1Q 93.8(7) . . ?
N2F Cu2 O1Q 103.0(5) . . ?
N1B Cu2 O1Q 92.1(5) . . ?
N1D Cu3 N1C 91.06(18) . . ?
N1D Cu3 N2B 177.93(17) . . ?
N1C Cu3 N2B 88.78(18) . . ?
N1D Cu3 N1E 88.85(18) . . ?
N1C Cu3 N1E 166.22(17) . . ?
N2B Cu3 N1E 90.82(17) . . ?
N1D Cu3 O1 90.88(17) . . ?
N1C Cu3 O1 99.05(17) . . ?
N2B Cu3 O1 91.18(16) . . ?
N1E Cu3 O1 94.73(17) . . ?
C5C N1C C1C 116.4(5) . . ?
C5C N1C Cu3 120.8(4) . . ?
C1C N1C Cu3 122.8(4) . . ?
C10C N2C C6C 118.0(5) . . ?
C10C N2C Cu1 119.6(4) . . ?
C6C N2C Cu1 122.4(4) . . ?
C11Y Si1D C7D 110.4(18) . . ?
C7D Si1D C11D 110.2(8) . . ?
C11Y Si1D C12Y 117.9(16) . . ?
C7D Si1D C12Y 107.5(12) . . ?
C11Y Si1D C4D 110.0(12) . . ?
C7D Si1D C4D 108.1(2) . . ?
C11D Si1D C4D 112.0(7) . . ?
C12Y Si1D C4D 102.4(11) . . ?
C7D Si1D C12D 109.7(11) . . ?
C11D Si1D C12D 108.9(9) . . ?
C4D Si1D C12D 108.0(7) . . ?
C5D N1D C1D 117.7(5) . . ?
C5D N1D Cu3 121.8(3) . . ?
C1D N1D Cu3 120.1(4) . . ?
C10D N2D C6D 117.1(5) . . ?
C10D N2D Cu1 122.4(4) . . ?
C6D N2D Cu1 120.5(3) . . ?
C11W Si1E C12W 94.2(13) . . ?
C11W Si1E C9E 115.4(11) . . ?
C12W Si1E C9E 115.4(11) . . ?
C11W Si1E C2E 110.7(12) . . ?
C12W Si1E C2E 112.6(13) . . ?
C9E Si1E C2E 108.3(2) . . ?
C9E Si1E C11E 104.7(6) . . ?
C2E Si1E C11E 106.1(7) . . ?
C9E Si1E C12E 105.1(6) . . ?
C2E Si1E C12E 107.8(7) . . ?
C11E Si1E C12E 124.2(8) . . ?
C5E N1E C1E 116.5(5) . . ?
C5E N1E Cu3 122.1(4) . . ?
C1E N1E Cu3 121.4(4) . . ?
C6E N2E C10E 118.1(4) . . ?
C6E N2E Cu2 119.7(3) . . ?
C10E N2E Cu2 122.1(3) . . ?
C12F Si1F C4F 111.5(8) . . ?
C12V Si1F C4F 106.9(16) . . ?
C12F Si1F C7F 109.0(9) . . ?
C12V Si1F C7F 116.3(11) . . ?
C4F Si1F C7F 109.3(2) . . ?
C12F Si1F C11F 112.6(10) . . ?
C4F Si1F C11F 108.3(8) . . ?
C7F Si1F C11F 106.0(6) . . ?
C12V Si1F C11V 112.8(18) . . ?
C4F Si1F C11V 103.3(13) . . ?
C7F Si1F C11V 107.5(15) . . ?
C1F N1F C5F 117.8(4) . . ?
C1F N1F Cu1 119.0(4) . . ?
C5F N1F Cu1 123.2(3) . . ?
C6F N2F C10F 117.4(4) . . ?
C6F N2F Cu2 120.9(3) . . ?
C10F N2F Cu2 121.6(3) . . ?
C11A Si1A C13A 112.3(7) . . ?
C11A Si1A C4A 106.6(5) . . ?
C13A Si1A C4A 109.9(8) . . ?
C4A Si1A C13Z 104.4(13) . . ?
C4A Si1A C11Z 116.8(11) . . ?
C13Z Si1A C11Z 112.1(13) . . ?
C11A Si1A C9A 107.6(7) . . ?
C13A Si1A C9A 112.0(7) . . ?
C4A Si1A C9A 108.2(2) . . ?
C13Z Si1A C9A 105.2(12) . . ?
C11Z Si1A C9A 109.3(14) . . ?
C5A N1A C1A 117.5(4) . . ?
C5A N1A Cu2 121.8(3) . . ?
C1A N1A Cu2 120.3(4) . . ?
C6A N2A C10A 117.7(4) . . ?
C6A N2A Cu1 121.7(3) . . ?
C10A N2A Cu1 120.5(3) . . ?
C11B Si1B C12B 112.2(3) . . ?
C11B Si1B C4B 109.6(3) . . ?
C12B Si1B C4B 108.2(2) . . ?
C11B Si1B C7B 108.2(3) . . ?
C12B Si1B C7B 109.7(3) . . ?
C4B Si1B C7B 108.9(2) . . ?
C1B N1B C5B 117.2(4) . . ?
C1B N1B Cu2 122.0(3) . . ?
C5B N1B Cu2 120.7(3) . . ?
C10B N2B C6B 118.0(5) . . ?
C10B N2B Cu3 118.8(4) . . ?
C6B N2B Cu3 123.2(3) . . ?
C12X Si1C C11X 96.2(13) . . ?
C12X Si1C C7C 116.3(11) . . ?
C11X Si1C C7C 112.7(9) . . ?
C12X Si1C C4C 108.0(13) . . ?
C11X Si1C C4C 113.8(10) . . ?
C7C Si1C C4C 109.3(3) . . ?
C7C Si1C C12C 105.1(6) . . ?
C4C Si1C C12C 105.1(7) . . ?
C7C Si1C C11C 103.9(6) . . ?
C4C Si1C C11C 108.7(6) . . ?
C12C Si1C C11C 124.2(8) . . ?
F6 P5 F5 89.9(6) . . ?
F6 P5 F1 178.8(6) . . ?
F5 P5 F1 90.7(5) . . ?
F6 P5 F4 88.9(4) . . ?
F5 P5 F4 96.0(6) . . ?
F1 P5 F4 92.1(5) . . ?
F6 P5 F3 91.5(5) . . ?
F5 P5 F3 178.6(6) . . ?
F1 P5 F3 87.9(5) . . ?
F4 P5 F3 84.1(5) . . ?
F6 P5 F2 90.5(4) . . ?
F5 P5 F2 85.0(5) . . ?
F1 P5 F2 88.5(4) . . ?
F4 P5 F2 178.7(5) . . ?
F3 P5 F2 94.9(5) . . ?
N1A C1A C2A 122.9(5) . . ?
N1A C1A H1AA 118.6 . . ?
C2A C1A H1AA 118.6 . . ?
C3A C2A C1A 119.1(5) . . ?
C3A C2A H2AA 120.4 . . ?
C1A C2A H2AA 120.4 . . ?
C2A C3A C4A 120.8(5) . . ?
C2A C3A H3AA 119.6 . . ?
C4A C3A H3AA 119.6 . . ?
C5A C4A C3A 115.1(5) . . ?
C5A C4A Si1A 122.9(4) . . ?
C3A C4A Si1A 121.9(4) . . ?
N1A C5A C4A 124.5(4) . . ?
N1A C5A H5A 117.8 . . ?
C4A C5A H5A 117.8 . . ?
N2A C6A C7A 122.4(5) . . ?
N2A C6A H6A 118.8 . . ?
C7A C6A H6A 118.8 . . ?
C8A C7A C6A 119.7(5) . . ?
C8A C7A H7A 120.1 . . ?
C6A C7A H7A 120.1 . . ?
C7A C8A C9A 120.0(5) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 116.4(4) . . ?
C10A C9A Si1A 121.5(3) . . ?
C8A C9A Si1A 121.9(3) . . ?
N2A C10A C9A 123.7(4) . . ?
N2A C10A H10A 118.1 . . ?
C9A C10A H10A 118.1 . . ?
N1B C1B C2B 123.1(5) . . ?
N1B C1B H1BA 118.5 . . ?
C2B C1B H1BA 118.5 . . ?
C3B C2B C1B 119.0(6) . . ?
C3B C2B H2BA 120.5 . . ?
C1B C2B H2BA 120.5 . . ?
C2B C3B C4B 120.9(5) . . ?
C2B C3B H3BA 119.5 . . ?
C4B C3B H3BA 119.5 . . ?
C5B C4B C3B 115.4(5) . . ?
C5B C4B Si1B 121.3(4) . . ?
C3B C4B Si1B 123.0(4) . . ?
N1B C5B C4B 124.3(5) . . ?
N1B C5B H5B 117.8 . . ?
C4B C5B H5B 117.8 . . ?
N2B C6B C7B 124.2(4) . . ?
N2B C6B H6B 117.9 . . ?
C7B C6B H6B 117.9 . . ?
C6B C7B C8B 116.4(5) . . ?
C6B C7B Si1B 122.8(4) . . ?
C8B C7B Si1B 120.8(4) . . ?
C9B C8B C7B 120.2(5) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C8B C9B C10B 120.0(5) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
N2B C10B C9B 121.2(5) . . ?
N2B C10B H10B 119.4 . . ?
C9B C10B H10B 119.4 . . ?
Si1B C11B H11D 109.5 . . ?
Si1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B Si1B 113.4(5) . . ?
C13B C12B H12A 108.9 . . ?
Si1B C12B H12A 108.9 . . ?
C13B C12B H12B 108.9 . . ?
Si1B C12B H12B 108.9 . . ?
H12A C12B H12B 107.7 . . ?
C12B C13B H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
H13C C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13C C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
N1C C1C C2C 122.9(6) . . ?
N1C C1C H1CA 118.5 . . ?
C2C C1C H1CA 118.5 . . ?
C1C C2C C3C 119.6(6) . . ?
C1C C2C H2CA 120.2 . . ?
C3C C2C H2CA 120.2 . . ?
C4C C3C C2C 119.5(7) . . ?
C4C C3C H3CA 120.3 . . ?
C2C C3C H3CA 120.3 . . ?
C5C C4C C3C 116.6(6) . . ?
C5C C4C Si1C 120.2(4) . . ?
C3C C4C Si1C 123.2(5) . . ?
N1C C5C C4C 125.0(5) . . ?
N1C C5C H5C 117.5 . . ?
C4C C5C H5C 117.5 . . ?
N2C C6C C7C 124.4(5) . . ?
N2C C6C H6C 117.8 . . ?
C7C C6C H6C 117.8 . . ?
C8C C7C C6C 116.0(6) . . ?
C8C C7C Si1C 121.8(5) . . ?
C6C C7C Si1C 122.2(4) . . ?
C7C C8C C9C 120.8(6) . . ?
C7C C8C H8C 119.6 . . ?
C9C C8C H8C 119.6 . . ?
C10C C9C C8C 118.3(6) . . ?
C10C C9C H9C 120.8 . . ?
C8C C9C H9C 120.8 . . ?
N2C C10C C9C 122.5(6) . . ?
N2C C10C O1X 105.6(17) . . ?
C9C C10C O1X 106.0(17) . . ?
N2C C10C H10C 118.8 . . ?
C9C C10C H10C 118.8 . . ?
O1X C10C H10C 55.5 . . ?
N1D C1D C2D 121.9(6) . . ?
N1D C1D H1D 119.1 . . ?
C2D C1D H1D 119.1 . . ?
C3D C2D C1D 119.6(6) . . ?
C3D C2D H2D 120.2 . . ?
C1D C2D H2D 120.2 . . ?
C2D C3D C4D 120.6(5) . . ?
C2D C3D H3D 119.7 . . ?
C4D C3D H3D 119.7 . . ?
C5D C4D C3D 115.8(5) . . ?
C5D C4D Si1D 121.8(4) . . ?
C3D C4D Si1D 122.4(4) . . ?
N1D C5D C4D 124.4(5) . . ?
N1D C5D H5D 117.8 . . ?
C4D C5D H5D 117.8 . . ?
N2D C6D C7D 125.5(5) . . ?
N2D C6D H6D 117.3 . . ?
C7D C6D H6D 117.3 . . ?
C6D C7D C8D 114.7(5) . . ?
C6D C7D Si1D 122.4(4) . . ?
C8D C7D Si1D 122.7(4) . . ?
C9D C8D C7D 120.1(5) . . ?
C9D C8D H8D 119.9 . . ?
C7D C8D H8D 119.9 . . ?
C8D C9D C10D 120.0(6) . . ?
C8D C9D H9D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
N2D C10D C9D 122.6(6) . . ?
N2D C10D H10D 118.7 . . ?
C9D C10D H10D 118.7 . . ?
N1E C1E C2E 124.9(5) . . ?
N1E C1E H1E 117.5 . . ?
C2E C1E H1E 117.5 . . ?
C1E C2E C3E 116.8(5) . . ?
C1E C2E Si1E 121.8(4) . . ?
C3E C2E Si1E 121.4(5) . . ?
C4E C3E C2E 118.5(6) . . ?
C4E C3E H3E 120.8 . . ?
C2E C3E H3E 120.8 . . ?
C5E C4E C3E 120.0(6) . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
N1E C5E C4E 123.3(5) . . ?
N1E C5E H5E 118.3 . . ?
C4E C5E H5E 118.3 . . ?
N2E C6E C7E 121.7(5) . . ?
N2E C6E H6E 119.2 . . ?
C7E C6E H6E 119.2 . . ?
C8E C7E C6E 119.5(5) . . ?
C8E C7E H7E 120.3 . . ?
C6E C7E H7E 120.3 . . ?
C7E C8E C9E 121.0(5) . . ?
C7E C8E H8E 119.5 . . ?
C9E C8E H8E 119.5 . . ?
C10E C9E C8E 115.7(5) . . ?
C10E C9E Si1E 122.0(4) . . ?
C8E C9E Si1E 122.3(4) . . ?
N2E C10E C9E 124.0(4) . . ?
N2E C10E H10E 118.0 . . ?
C9E C10E H10E 118.0 . . ?
N1F C1F C2F 122.4(5) . . ?
N1F C1F H1F 118.8 . . ?
C2F C1F H1F 118.8 . . ?
C3F C2F C1F 118.9(5) . . ?
C3F C2F H2F 120.5 . . ?
C1F C2F H2F 120.5 . . ?
C2F C3F C4F 121.1(5) . . ?
C2F C3F H3F 119.4 . . ?
C4F C3F H3F 119.4 . . ?
C5F C4F C3F 115.4(5) . . ?
C5F C4F Si1F 122.6(4) . . ?
C3F C4F Si1F 122.0(4) . . ?
N1F C5F C4F 124.3(4) . . ?
N1F C5F H5F 117.8 . . ?
C4F C5F H5F 117.8 . . ?
N2F C6F C7F 124.7(4) . . ?
N2F C6F H6F 117.6 . . ?
C7F C6F H6F 117.6 . . ?
C8F C7F C6F 115.7(4) . . ?
C8F C7F Si1F 123.4(4) . . ?
C6F C7F Si1F 120.6(3) . . ?
C9F C8F C7F 120.8(5) . . ?
C9F C8F H8F 119.6 . . ?
C7F C8F H8F 119.6 . . ?
C8F C9F C10F 119.4(5) . . ?
C8F C9F H9F 120.3 . . ?
C10F C9F H9F 120.3 . . ?
N2F C10F C9F 121.9(5) . . ?
N2F C10F H10F 119.0 . . ?
C9F C10F H10F 119.0 . . ?
Si1A C11A H11A 109.5 . . ?
Si1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C14A C13A Si1A 113.6(15) . . ?
C14A C13A H13A 108.8 . . ?
Si1A C13A H13A 108.8 . . ?
C14A C13A H13B 108.8 . . ?
Si1A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si1A C13Z H13N 109.5 . . ?
Si1A C13Z H13O 109.5 . . ?
H13N C13Z H13O 109.5 . . ?
Si1A C13Z H13P 109.5 . . ?
H13N C13Z H13P 109.5 . . ?
H13O C13Z H13P 109.5 . . ?
C12Z C11Z Si1A 117(2) . . ?
C12Z C11Z H11S 108.0 . . ?
Si1A C11Z H11S 108.0 . . ?
C12Z C11Z H11T 108.0 . . ?
Si1A C11Z H11T 108.0 . . ?
H11S C11Z H11T 107.2 . . ?
C11Z C12Z H12I 109.5 . . ?
C11Z C12Z H12J 109.5 . . ?
H12I C12Z H12J 109.5 . . ?
C11Z C12Z H12K 109.5 . . ?
H12I C12Z H12K 109.5 . . ?
H12J C12Z H12K 109.5 . . ?
Si1C C11C H11G 109.5 . . ?
Si1C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
Si1C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C Si1C 105.5(14) . . ?
C13C C12C H12C 110.6 . . ?
Si1C C12C H12C 110.6 . . ?
C13C C12C H12D 110.6 . . ?
Si1C C12C H12D 110.6 . . ?
H12C C12C H12D 108.8 . . ?
C12C C13C H13F 109.5 . . ?
C12C C13C H13G 109.5 . . ?
H13F C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
H13F C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
Si1C C11X H11U 109.5 . . ?
Si1C C11X H11V 109.5 . . ?
H11U C11X H11V 109.5 . . ?
Si1C C11X H11W 109.5 . . ?
H11U C11X H11W 109.5 . . ?
H11V C11X H11W 109.5 . . ?
C13X C12X Si1C 133(2) . . ?
C13X C12X H12L 103.9 . . ?
Si1C C12X H12L 103.9 . . ?
C13X C12X H12M 103.9 . . ?
Si1C C12X H12M 103.9 . . ?
H12L C12X H12M 105.4 . . ?
C12X C13X H13R 109.5 . . ?
C12X C13X H13S 109.5 . . ?
H13R C13X H13S 109.5 . . ?
C12X C13X H13T 109.5 . . ?
H13R C13X H13T 109.5 . . ?
H13S C13X H13T 109.5 . . ?
Si1D C11D H11J 109.5 . . ?
Si1D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
Si1D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C13D C12D Si1D 109.2(13) . . ?
C13D C12D H12E 109.8 . . ?
Si1D C12D H12E 109.8 . . ?
C13D C12D H12F 109.8 . . ?
Si1D C12D H12F 109.8 . . ?
H12E C12D H12F 108.3 . . ?
C12D C13D H13I 109.5 . . ?
C12D C13D H13J 109.5 . . ?
H13I C13D H13J 109.5 . . ?
C12D C13D H13Z 109.5 . . ?
H13I C13D H13Z 109.5 . . ?
H13J C13D H13Z 109.5 . . ?
Si1D C11Y H1YA 109.5 . . ?
Si1D C11Y H1YB 109.5 . . ?
H1YA C11Y H1YB 109.5 . . ?
Si1D C11Y H1YC 109.5 . . ?
H1YA C11Y H1YC 109.5 . . ?
H1YB C11Y H1YC 109.5 . . ?
C13Y C12Y Si1D 110(2) . . ?
C13Y C12Y H12N 109.6 . . ?
Si1D C12Y H12N 109.6 . . ?
C13Y C12Y H12O 109.6 . . ?
Si1D C12Y H12O 109.6 . . ?
H12N C12Y H12O 108.1 . . ?
C12Y C13Y H13U 109.5 . . ?
C12Y C13Y H13V 109.5 . . ?
H13U C13Y H13V 109.5 . . ?
C12Y C13Y H13W 109.5 . . ?
H13U C13Y H13W 109.5 . . ?
H13V C13Y H13W 109.5 . . ?
C1 O2 Cu1 130.6(5) . . ?
C1 O2 H2 95.6 . . ?
Cu1 O2 H2 129.9 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1X C1X H1X1 109.5 . . ?
O1X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
O1X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
C1X O1X C10C 164(4) . . ?
C1X O1X H1X 109.5 . . ?
C10C O1X H1X 80.0 . . ?
Si1E C11E H11M 109.5 . . ?
Si1E C11E H11N 109.5 . . ?
H11M C11E H11N 109.5 . . ?
Si1E C11E H11O 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C13E C12E Si1E 99.6(11) . . ?
C13E C12E H12Z 111.8 . . ?
Si1E C12E H12Z 111.8 . . ?
C13E C12E H12Y 111.8 . . ?
Si1E C12E H12Y 111.8 . . ?
H12Z C12E H12Y 109.6 . . ?
C12E C13E H13X 109.5 . . ?
C12E C13E H13Q 109.5 . . ?
H13X C13E H13Q 109.5 . . ?
C12E C13E H13Y 109.5 . . ?
H13X C13E H13Y 109.5 . . ?
H13Q C13E H13Y 109.5 . . ?
Si1E C11W H1ZZ 109.5 . . ?
Si1E C11W H1ZY 109.5 . . ?
H1ZZ C11W H1ZY 109.5 . . ?
Si1E C11W H1ZX 109.5 . . ?
H1ZZ C11W H1ZX 109.5 . . ?
H1ZY C11W H1ZX 109.5 . . ?
C13W C12W Si1E 119(3) . . ?
C13W C12W H12P 107.6 . . ?
Si1E C12W H12P 107.6 . . ?
C13W C12W H12Q 107.6 . . ?
Si1E C12W H12Q 107.6 . . ?
H12P C12W H12Q 107.0 . . ?
C12W C13W H1AZ 109.5 . . ?
C12W C13W H1AY 109.5 . . ?
H1AZ C13W H1AY 109.5 . . ?
C12W C13W H1AX 109.5 . . ?
H1AZ C13W H1AX 109.5 . . ?
H1AY C13W H1AX 109.5 . . ?
Si1F C11F H11P 109.5 . . ?
Si1F C11F H11Q 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
Si1F C11F H11R 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
C13F C12F Si1F 115.1(16) . . ?
C13F C12F H12G 108.5 . . ?
Si1F C12F H12G 108.5 . . ?
C13F C12F H12H 108.5 . . ?
Si1F C12F H12H 108.5 . . ?
H12G C12F H12H 107.5 . . ?
C12F C13F H13K 109.5 . . ?
C12F C13F H13L 109.5 . . ?
H13K C13F H13L 109.5 . . ?
C12F C13F H13M 109.5 . . ?
H13K C13F H13M 109.5 . . ?
H13L C13F H13M 109.5 . . ?
Si1F C11V H1XA 109.5 . . ?
Si1F C11V H1XB 109.5 . . ?
H1XA C11V H1XB 109.5 . . ?
Si1F C11V H1XC 109.5 . . ?
H1XA C11V H1XC 109.5 . . ?
H1XB C11V H1XC 109.5 . . ?
C13V C12V Si1F 119(2) . . ?
C13V C12V H12R 107.5 . . ?
Si1F C12V H12R 107.5 . . ?
C13V C12V H12S 107.5 . . ?
Si1F C12V H12S 107.5 . . ?
H12R C12V H12S 107.0 . . ?
C12V C13V H1Y1 109.5 . . ?
C12V C13V H1Y2 109.5 . . ?
H1Y1 C13V H1Y2 109.5 . . ?
C12V C13V H1Y3 109.5 . . ?
H1Y1 C13V H1Y3 109.5 . . ?
H1Y2 C13V H1Y3 109.5 . . ?
F16 P2 F18 89.6(9) . . ?
F16 P2 F13 95.0(10) . . ?
F18 P2 F13 94.5(10) . . ?
F16 P2 F15 92.1(11) . . ?
F18 P2 F15 174.1(11) . . ?
F13 P2 F15 91.0(8) . . ?
F16 P2 F17 96.8(9) . . ?
F18 P2 F17 86.4(8) . . ?
F13 P2 F17 168.2(12) . . ?
F15 P2 F17 87.7(8) . . ?
F16 P2 F14 179.0(11) . . ?
F18 P2 F14 89.6(10) . . ?
F13 P2 F14 85.7(8) . . ?
F15 P2 F14 88.7(7) . . ?
F17 P2 F14 82.5(8) . . ?
F16A P2A F14A 93.4(16) . . ?
F16A P2A F15A 98.9(19) . . ?
F14A P2A F15A 98.8(14) . . ?
F16A P2A F17A 86.5(14) . . ?
F14A P2A F17A 86.7(15) . . ?
F15A P2A F17A 172.1(19) . . ?
F16A P2A F13A 92.4(16) . . ?
F14A P2A F13A 165(2) . . ?
F15A P2A F13A 93.7(12) . . ?
F17A P2A F13A 80.1(13) . . ?
F16A P2A F18A 176.9(17) . . ?
F14A P2A F18A 89.5(16) . . ?
F15A P2A F18A 81.9(14) . . ?
F17A P2A F18A 92.5(17) . . ?
F13A P2A F18A 84.5(13) . . ?
F21 P4 F19 91.4(6) . . ?
F21 P4 F24 176.9(8) . . ?
F19 P4 F24 91.7(5) . . ?
F21 P4 F22 87.5(5) . . ?
F19 P4 F22 178.8(6) . . ?
F24 P4 F22 89.4(6) . . ?
F21 P4 F23 88.0(5) . . ?
F19 P4 F23 88.3(7) . . ?
F24 P4 F23 92.2(5) . . ?
F22 P4 F23 92.0(7) . . ?
F21 P4 F20 90.4(6) . . ?
F19 P4 F20 91.5(6) . . ?
F24 P4 F20 89.4(6) . . ?
F22 P4 F20 88.1(5) . . ?
F23 P4 F20 178.4(7) . . ?
F24A P4A F20A 90(3) . . ?
F24A P4A F19A 86(2) . . ?
F20A P4A F19A 98(3) . . ?
F24A P4A F22A 168(3) . . ?
F20A P4A F22A 94(3) . . ?
F19A P4A F22A 82(2) . . ?
F24A P4A F23A 89(3) . . ?
F20A P4A F23A 177(3) . . ?
F19A P4A F23A 79(2) . . ?
F22A P4A F23A 87(3) . . ?
F24A P4A F21A 111(3) . . ?
F20A P4A F21A 83(3) . . ?
F19A P4A F21A 163(3) . . ?
F22A P4A F21A 81(2) . . ?
F23A P4A F21A 100(3) . . ?
F34 P6 F32 153.5(12) . . ?
F34 P6 F33 85.0(9) . . ?
F32 P6 F33 71.0(8) . . ?
F34 P6 F36 92.5(10) . . ?
F32 P6 F36 112.6(10) . . ?
F33 P6 F36 173.6(12) . . ?
F34 P6 F35 76.6(9) . . ?
F32 P6 F35 96.5(10) . . ?
F33 P6 F35 100.2(10) . . ?
F36 P6 F35 84.9(10) . . ?
F34 P6 F31 106.6(10) . . ?
F32 P6 F31 85.9(11) . . ?
F33 P6 F31 92.4(10) . . ?
F36 P6 F31 82.7(8) . . ?
F35 P6 F31 167.3(10) . . ?
F31A P6A F33A 176.4(18) . . ?
F31A P6A F34A 80.2(12) . . ?
F33A P6A F34A 96.5(14) . . ?
F31A P6A F35A 92.6(14) . . ?
F33A P6A F35A 85.4(15) . . ?
F34A P6A F35A 80.5(12) . . ?
F31A P6A F36A 95.0(16) . . ?
F33A P6A F36A 87.7(13) . . ?
F34A P6A F36A 117.5(16) . . ?
F35A P6A F36A 161.4(16) . . ?
F31A P6A F32A 113.1(15) . . ?
F33A P6A F32A 68.5(11) . . ?
F34A P6A F32A 139.1(16) . . ?
F35A P6A F32A 61.1(15) . . ?
F36A P6A F32A 100.3(16) . . ?
P6A F32A F35A 59.2(8) . . ?
P6A F35A F32A 59.7(9) . . ?
F28 P1 F27 90.7(5) . . ?
F28 P1 F29 87.9(5) . . ?
F27 P1 F29 91.9(5) . . ?
F28 P1 F30 87.8(5) . . ?
F27 P1 F30 177.8(7) . . ?
F29 P1 F30 86.4(5) . . ?
F28 P1 F25 176.0(5) . . ?
F27 P1 F25 86.3(5) . . ?
F29 P1 F25 89.4(4) . . ?
F30 P1 F25 95.1(5) . . ?
F28 P1 F26 94.2(5) . . ?
F27 P1 F26 93.1(6) . . ?
F29 P1 F26 174.6(6) . . ?
F30 P1 F26 88.7(5) . . ?
F25 P1 F26 88.7(5) . . ?
F28A P1A F26A 159(2) . . ?
F28A P1A F30A 111(2) . . ?
F26A P1A F30A 88(2) . . ?
F28A P1A F29A 77(2) . . ?
F26A P1A F29A 86(2) . . ?
F30A P1A F29A 165(2) . . ?
F28A P1A F25A 90(2) . . ?
F26A P1A F25A 80(2) . . ?
F30A P1A F25A 89.9(7) . . ?
F29A P1A F25A 103(2) . . ?
F28A P1A F27A 69(2) . . ?
F26A P1A F27A 127(3) . . ?
F30A P1A F27A 78(2) . . ?
F29A P1A F27A 94(2) . . ?
F25A P1A F27A 149(2) . . ?
F9 P3 F10 91.1(13) . . ?
F9 P3 F12 96.1(13) . . ?
F10 P3 F12 96.7(13) . . ?
F9 P3 F7 90.4(13) . . ?
F10 P3 F7 86.0(14) . . ?
F12 P3 F7 172.9(17) . . ?
F9 P3 F8 90.0(12) . . ?
F10 P3 F8 175.0(17) . . ?
F12 P3 F8 88.0(12) . . ?
F7 P3 F8 89.2(12) . . ?
F9 P3 F11 175.7(15) . . ?
F10 P3 F11 92.5(13) . . ?
F12 P3 F11 85.8(11) . . ?
F7 P3 F11 87.5(13) . . ?
F8 P3 F11 86.2(11) . . ?
F11A P3A F10A 88.5(15) . . ?
F11A P3A F9A 174(2) . . ?
F10A P3A F9A 95.9(15) . . ?
F11A P3A F12A 90.9(14) . . ?
F10A P3A F12A 177(2) . . ?
F9A P3A F12A 84.5(14) . . ?
F11A P3A F7A 87.6(15) . . ?
F10A P3A F7A 91.9(17) . . ?
F9A P3A F7A 96.1(18) . . ?
F12A P3A F7A 90.5(14) . . ?
F11A P3A F8A 89.0(15) . . ?
F10A P3A F8A 89.6(13) . . ?
F9A P3A F8A 87.2(14) . . ?
F12A P3A F8A 87.9(15) . . ?
F7A P3A F8A 176(2) . . ?
C3 O3 Cu2 135.2(15) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3Z O3Z H3Z 109.5 . . ?
O3Z C3Z H3Z1 109.5 . . ?
O3Z C3Z H3Z2 109.5 . . ?
H3Z1 C3Z H3Z2 109.5 . . ?
O3Z C3Z H3Z3 109.5 . . ?
H3Z1 C3Z H3Z3 109.5 . . ?
H3Z2 C3Z H3Z3 109.5 . . ?
C1Q O1Q Cu2 130.3(18) . . ?
O1Q C1Q H1Q1 109.5 . . ?
O1Q C1Q H1Q2 109.5 . . ?
H1Q1 C1Q H1Q2 109.5 . . ?
O1Q C1Q H1Q3 109.5 . . ?
H1Q1 C1Q H1Q3 109.5 . . ?
H1Q2 C1Q H1Q3 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
C5A N1A C1A C2A -0.2(7) . . . . ?
Cu2 N1A C1A C2A 173.0(4) . . . . ?
N1A C1A C2A C3A 0.6(8) . . . . ?
C1A C2A C3A C4A -0.6(8) . . . . ?
C2A C3A C4A C5A 0.1(7) . . . . ?
C2A C3A C4A Si1A -177.9(4) . . . . ?
C11A Si1A C4A C5A 131.7(8) . . . . ?
C13A Si1A C4A C5A -106.3(7) . . . . ?
C13Z Si1A C4A C5A -95.5(10) . . . . ?
C11Z Si1A C4A C5A 140.0(14) . . . . ?
C9A Si1A C4A C5A 16.3(4) . . . . ?
C11A Si1A C4A C3A -50.4(8) . . . . ?
C13A Si1A C4A C3A 71.5(7) . . . . ?
C13Z Si1A C4A C3A 82.4(10) . . . . ?
C11Z Si1A C4A C3A -42.1(14) . . . . ?
C9A Si1A C4A C3A -165.9(4) . . . . ?
C1A N1A C5A C4A -0.3(7) . . . . ?
Cu2 N1A C5A C4A -173.3(3) . . . . ?
C3A C4A C5A N1A 0.3(7) . . . . ?
Si1A C4A C5A N1A 178.3(3) . . . . ?
C10A N2A C6A C7A -1.6(8) . . . . ?
Cu1 N2A C6A C7A 175.9(4) . . . . ?
N2A C6A C7A C8A 2.0(9) . . . . ?
C6A C7A C8A C9A -0.3(9) . . . . ?
C7A C8A C9A C10A -1.6(8) . . . . ?
C7A C8A C9A Si1A 173.9(4) . . . . ?
C11A Si1A C9A C10A 144.7(6) . . . . ?
C13A Si1A C9A C10A 20.8(8) . . . . ?
C4A Si1A C9A C10A -100.4(4) . . . . ?
C13Z Si1A C9A C10A 10.8(12) . . . . ?
C11Z Si1A C9A C10A 131.4(10) . . . . ?
C11A Si1A C9A C8A -30.6(6) . . . . ?
C13A Si1A C9A C8A -154.5(8) . . . . ?
C4A Si1A C9A C8A 84.3(5) . . . . ?
C13Z Si1A C9A C8A -164.5(12) . . . . ?
C11Z Si1A C9A C8A -44.0(10) . . . . ?
C6A N2A C10A C9A -0.5(7) . . . . ?
Cu1 N2A C10A C9A -178.0(4) . . . . ?
C8A C9A C10A N2A 2.0(7) . . . . ?
Si1A C9A C10A N2A -173.5(4) . . . . ?
C5B N1B C1B C2B 0.4(8) . . . . ?
Cu2 N1B C1B C2B -176.2(5) . . . . ?
N1B C1B C2B C3B 1.1(10) . . . . ?
C1B C2B C3B C4B -1.2(10) . . . . ?
C2B C3B C4B C5B -0.1(9) . . . . ?
C2B C3B C4B Si1B 173.6(5) . . . . ?
C11B Si1B C4B C5B 147.0(4) . . . . ?
C12B Si1B C4B C5B 24.4(5) . . . . ?
C7B Si1B C4B C5B -94.8(4) . . . . ?
C11B Si1B C4B C3B -26.3(6) . . . . ?
C12B Si1B C4B C3B -148.9(5) . . . . ?
C7B Si1B C4B C3B 91.9(5) . . . . ?
C1B N1B C5B C4B -1.8(7) . . . . ?
Cu2 N1B C5B C4B 174.8(4) . . . . ?
C3B C4B C5B N1B 1.6(7) . . . . ?
Si1B C4B C5B N1B -172.2(4) . . . . ?
C10B N2B C6B C7B -0.6(8) . . . . ?
Cu3 N2B C6B C7B -179.9(4) . . . . ?
N2B C6B C7B C8B 0.1(8) . . . . ?
N2B C6B C7B Si1B -179.8(4) . . . . ?
C11B Si1B C7B C6B 143.0(5) . . . . ?
C12B Si1B C7B C6B -94.4(5) . . . . ?
C4B Si1B C7B C6B 23.9(5) . . . . ?
C11B Si1B C7B C8B -36.9(6) . . . . ?
C12B Si1B C7B C8B 85.8(5) . . . . ?
C4B Si1B C7B C8B -156.0(5) . . . . ?
C6B C7B C8B C9B 0.6(9) . . . . ?
Si1B C7B C8B C9B -179.5(5) . . . . ?
C7B C8B C9B C10B -0.9(11) . . . . ?
C6B N2B C10B C9B 0.3(9) . . . . ?
Cu3 N2B C10B C9B 179.7(5) . . . . ?
C8B C9B C10B N2B 0.4(11) . . . . ?
C11B Si1B C12B C13B 49.4(7) . . . . ?
C4B Si1B C12B C13B 170.5(6) . . . . ?
C7B Si1B C12B C13B -70.8(7) . . . . ?
C5C N1C C1C C2C 0.9(9) . . . . ?
Cu3 N1C C1C C2C -178.5(6) . . . . ?
N1C C1C C2C C3C -0.5(12) . . . . ?
C1C C2C C3C C4C 1.3(12) . . . . ?
C2C C3C C4C C5C -2.4(11) . . . . ?
C2C C3C C4C Si1C 175.3(6) . . . . ?
C12X Si1C C4C C5C 31.7(12) . . . . ?
C11X Si1C C4C C5C 137.2(10) . . . . ?
C7C Si1C C4C C5C -95.7(5) . . . . ?
C12C Si1C C4C C5C 152.0(7) . . . . ?
C11C Si1C C4C C5C 17.0(8) . . . . ?
C12X Si1C C4C C3C -145.9(12) . . . . ?
C11X Si1C C4C C3C -40.4(11) . . . . ?
C7C Si1C C4C C3C 86.7(6) . . . . ?
C12C Si1C C4C C3C -25.6(8) . . . . ?
C11C Si1C C4C C3C -160.6(8) . . . . ?
C1C N1C C5C C4C -2.3(8) . . . . ?
Cu3 N1C C5C C4C 177.1(4) . . . . ?
C3C C4C C5C N1C 3.1(9) . . . . ?
Si1C C4C C5C N1C -174.7(4) . . . . ?
C10C N2C C6C C7C -0.5(8) . . . . ?
Cu1 N2C C6C C7C 179.8(4) . . . . ?
N2C C6C C7C C8C -0.3(8) . . . . ?
N2C C6C C7C Si1C 177.5(4) . . . . ?
C12X Si1C C7C C8C 83.2(15) . . . . ?
C11X Si1C C7C C8C -26.5(11) . . . . ?
C4C Si1C C7C C8C -154.2(5) . . . . ?
C12C Si1C C7C C8C -41.8(9) . . . . ?
C11C Si1C C7C C8C 90.0(8) . . . . ?
C12X Si1C C7C C6C -94.5(14) . . . . ?
C11X Si1C C7C C6C 155.8(10) . . . . ?
C4C Si1C C7C C6C 28.1(6) . . . . ?
C12C Si1C C7C C6C 140.5(8) . . . . ?
C11C Si1C C7C C6C -87.7(7) . . . . ?
C6C C7C C8C C9C 0.4(10) . . . . ?
Si1C C7C C8C C9C -177.5(6) . . . . ?
C7C C8C C9C C10C 0.4(11) . . . . ?
C6C N2C C10C C9C 1.3(9) . . . . ?
Cu1 N2C C10C C9C -178.9(5) . . . . ?
C6C N2C C10C O1X 122.5(19) . . . . ?
Cu1 N2C C10C O1X -57.7(19) . . . . ?
C8C C9C C10C N2C -1.3(11) . . . . ?
C8C C9C C10C O1X -122.3(19) . . . . ?
C5D N1D C1D C2D -0.7(8) . . . . ?
Cu3 N1D C1D C2D 172.4(5) . . . . ?
N1D C1D C2D C3D -0.2(10) . . . . ?
C1D C2D C3D C4D 1.4(10) . . . . ?
C2D C3D C4D C5D -1.5(9) . . . . ?
C2D C3D C4D Si1D -179.4(5) . . . . ?
C11Y Si1D C4D C5D -100.2(19) . . . . ?
C7D Si1D C4D C5D 20.3(5) . . . . ?
C11D Si1D C4D C5D 141.9(8) . . . . ?
C12Y Si1D C4D C5D 133.6(12) . . . . ?
C12D Si1D C4D C5D -98.3(12) . . . . ?
C11Y Si1D C4D C3D 77.5(19) . . . . ?
C7D Si1D C4D C3D -161.9(5) . . . . ?
C11D Si1D C4D C3D -40.3(9) . . . . ?
C12Y Si1D C4D C3D -48.6(12) . . . . ?
C12D Si1D C4D C3D 79.5(12) . . . . ?
C1D N1D C5D C4D 0.5(8) . . . . ?
Cu3 N1D C5D C4D -172.5(4) . . . . ?
C3D C4D C5D N1D 0.6(8) . . . . ?
Si1D C4D C5D N1D 178.5(4) . . . . ?
C10D N2D C6D C7D 0.1(8) . . . . ?
Cu1 N2D C6D C7D 179.1(4) . . . . ?
N2D C6D C7D C8D 0.4(8) . . . . ?
N2D C6D C7D Si1D -175.8(4) . . . . ?
C11Y Si1D C7D C6D 21.3(12) . . . . ?
C11D Si1D C7D C6D 138.3(7) . . . . ?
C12Y Si1D C7D C6D 151.1(11) . . . . ?
C4D Si1D C7D C6D -99.0(5) . . . . ?
C12D Si1D C7D C6D 18.5(8) . . . . ?
C11Y Si1D C7D C8D -154.6(12) . . . . ?
C11D Si1D C7D C8D -37.6(8) . . . . ?
C12Y Si1D C7D C8D -24.8(11) . . . . ?
C4D Si1D C7D C8D 85.1(5) . . . . ?
C12D Si1D C7D C8D -157.4(8) . . . . ?
C6D C7D C8D C9D 0.3(9) . . . . ?
Si1D C7D C8D C9D 176.5(5) . . . . ?
C7D C8D C9D C10D -1.5(11) . . . . ?
C6D N2D C10D C9D -1.3(8) . . . . ?
Cu1 N2D C10D C9D 179.7(5) . . . . ?
C8D C9D C10D N2D 2.1(11) . . . . ?
C5E N1E C1E C2E -0.7(7) . . . . ?
Cu3 N1E C1E C2E 178.2(4) . . . . ?
N1E C1E C2E C3E 2.1(8) . . . . ?
N1E C1E C2E Si1E -174.3(4) . . . . ?
C11W Si1E C2E C1E 26.1(11) . . . . ?
C12W Si1E C2E C1E 130.0(10) . . . . ?
C9E Si1E C2E C1E -101.3(5) . . . . ?
C11E Si1E C2E C1E 146.9(7) . . . . ?
C12E Si1E C2E C1E 11.9(8) . . . . ?
C11W Si1E C2E C3E -150.2(11) . . . . ?
C12W Si1E C2E C3E -46.3(11) . . . . ?
C9E Si1E C2E C3E 82.5(5) . . . . ?
C11E Si1E C2E C3E -29.4(7) . . . . ?
C12E Si1E C2E C3E -164.3(8) . . . . ?
C1E C2E C3E C4E -2.1(9) . . . . ?
Si1E C2E C3E C4E 174.3(5) . . . . ?
C2E C3E C4E C5E 0.9(11) . . . . ?
C1E N1E C5E C4E -0.7(8) . . . . ?
Cu3 N1E C5E C4E -179.6(5) . . . . ?
C3E C4E C5E N1E 0.6(11) . . . . ?
C10E N2E C6E C7E 0.2(8) . . . . ?
Cu2 N2E C6E C7E 177.9(5) . . . . ?
N2E C6E C7E C8E 0.5(10) . . . . ?
C6E C7E C8E C9E -1.9(11) . . . . ?
C7E C8E C9E C10E 2.4(9) . . . . ?
C7E C8E C9E Si1E -176.4(5) . . . . ?
C11W Si1E C9E C10E -101.1(12) . . . . ?
C12W Si1E C9E C10E 150.6(13) . . . . ?
C2E Si1E C9E C10E 23.5(5) . . . . ?
C11E Si1E C9E C10E 136.2(8) . . . . ?
C12E Si1E C9E C10E -91.5(7) . . . . ?
C11W Si1E C9E C8E 77.7(13) . . . . ?
C12W Si1E C9E C8E -30.6(14) . . . . ?
C2E Si1E C9E C8E -157.7(5) . . . . ?
C11E Si1E C9E C8E -45.0(8) . . . . ?
C12E Si1E C9E C8E 87.2(8) . . . . ?
C6E N2E C10E C9E 0.5(8) . . . . ?
Cu2 N2E C10E C9E -177.1(4) . . . . ?
C8E C9E C10E N2E -1.8(8) . . . . ?
Si1E C9E C10E N2E 177.1(4) . . . . ?
C5F N1F C1F C2F 2.2(8) . . . . ?
Cu1 N1F C1F C2F -176.9(5) . . . . ?
N1F C1F C2F C3F -1.0(9) . . . . ?
C1F C2F C3F C4F -1.0(10) . . . . ?
C2F C3F C4F C5F 1.6(8) . . . . ?
C2F C3F C4F Si1F -177.9(5) . . . . ?
C12F Si1F C4F C5F -90.7(10) . . . . ?
C12V Si1F C4F C5F 156.4(11) . . . . ?
C7F Si1F C4F C5F 29.8(5) . . . . ?
C11F Si1F C4F C5F 144.9(7) . . . . ?
C11V Si1F C4F C5F -84.4(15) . . . . ?
C12F Si1F C4F C3F 88.7(10) . . . . ?
C12V Si1F C4F C3F -24.1(12) . . . . ?
C7F Si1F C4F C3F -150.7(4) . . . . ?
C11F Si1F C4F C3F -35.7(7) . . . . ?
C11V Si1F C4F C3F 95.1(15) . . . . ?
C1F N1F C5F C4F -1.6(7) . . . . ?
Cu1 N1F C5F C4F 177.5(4) . . . . ?
C3F C4F C5F N1F -0.3(7) . . . . ?
Si1F C4F C5F N1F 179.2(4) . . . . ?
C10F N2F C6F C7F -0.4(7) . . . . ?
Cu2 N2F C6F C7F 177.3(4) . . . . ?
N2F C6F C7F C8F 0.5(7) . . . . ?
N2F C6F C7F Si1F -173.7(4) . . . . ?
C12F Si1F C7F C8F -148.3(8) . . . . ?
C12V Si1F C7F C8F -31.5(18) . . . . ?
C4F Si1F C7F C8F 89.6(5) . . . . ?
C11F Si1F C7F C8F -26.9(10) . . . . ?
C11V Si1F C7F C8F -159.0(13) . . . . ?
C12F Si1F C7F C6F 25.5(8) . . . . ?
C12V Si1F C7F C6F 142.3(18) . . . . ?
C4F Si1F C7F C6F -96.6(4) . . . . ?
C11F Si1F C7F C6F 146.9(9) . . . . ?
C11V Si1F C7F C6F 14.8(13) . . . . ?
C6F C7F C8F C9F 0.5(8) . . . . ?
Si1F C7F C8F C9F 174.6(4) . . . . ?
C7F C8F C9F C10F -1.7(9) . . . . ?
C6F N2F C10F C9F -0.9(7) . . . . ?
Cu2 N2F C10F C9F -178.5(4) . . . . ?
C8F C9F C10F N2F 1.9(8) . . . . ?
C11A Si1A C13A C14A -56.7(16) . . . . ?
C4A Si1A C13A C14A -175.2(10) . . . . ?
C9A Si1A C13A C14A 64.5(12) . . . . ?
C4A Si1A C11Z C12Z 176(2) . . . . ?
C13Z Si1A C11Z C12Z 55(4) . . . . ?
C9A Si1A C11Z C12Z -61(3) . . . . ?
C11X Si1C C12X C13X -39(4) . . . . ?
C7C Si1C C12X C13X -159(4) . . . . ?
C4C Si1C C12X C13X 78(4) . . . . ?
C11Y Si1D C12Y C13Y -14(3) . . . . ?
C7D Si1D C12Y C13Y -139(2) . . . . ?
C4D Si1D C12Y C13Y 107(2) . . . . ?
N2C C10C O1X C1X -106(15) . . . . ?
C9C C10C O1X C1X 25(16) . . . . ?
C11W Si1E C12W C13W 42(4) . . . . ?
C9E Si1E C12W C13W 162(3) . . . . ?
C2E Si1E C12W C13W -73(4) . . . . ?
C4F Si1F C12F C13F -68.0(15) . . . . ?
C7F Si1F C12F C13F 171.2(12) . . . . ?
C11F Si1F C12F C13F 53.9(19) . . . . ?
C4F Si1F C12V C13V 81(4) . . . . ?
C7F Si1F C12V C13V -157(3) . . . . ?
C11V Si1F C12V C13V -32(4) . . . . ?
F31A P6A F32A F35A -79.7(18) . . . . ?
F33A P6A F32A F35A 96.9(16) . . . . ?
F34A P6A F32A F35A 22(2) . . . . ?
F36A P6A F32A F35A -179.7(16) . . . . ?
F31A P6A F35A F32A 115.1(16) . . . . ?
F33A P6A F35A F32A -67.9(13) . . . . ?
F34A P6A F35A F32A -165.3(14) . . . . ?
F36A P6A F35A F32A 1(5) . . . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.087




























####################################################################### 
# 
# 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_CuClO4_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2149946'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;


_vrf_PLAT413_CuClO4_a_sq         
; 
RESPONSE: Caused by terminal ethyl group problem.
;



_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'6(C26 H32 Cu F5 N4 Si2.83), 2(Cl O4), 12(C H4 O)'
_chemical_formula_sum            'C168 H240 Cl2 Cu6 F30 N24 O20 Si17'
_chemical_formula_weight         4415.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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 0.0079 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0941 0.0826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1668 0.1842 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2977 1.4315 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0207 0.0123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           195
_space_group_name_H-M_alt        'P 2 3'
_space_group_name_Hall           'P 2 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'

_cell_length_a                   22.901(3)
_cell_length_b                   22.901(3)
_cell_length_c                   22.901(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12011(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    184567
_cell_measurement_theta_min      0.435
_cell_measurement_theta_max      33.417

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             4584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.760
_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            78859
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         26.988
_diffrn_reflns_theta_full        26.988
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7161
_reflns_number_gt                3878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       '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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1661P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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 1433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(9)
_chemical_absolute_configuration .
_refine_ls_number_reflns         7161
_refine_ls_number_parameters     345
_refine_ls_number_restraints     605
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2581
_refine_ls_wR_factor_gt          0.2302
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.063
_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
Si1 Si 0.74976(13) 0.25024(13) 0.74976(13) 0.1012(11) Uani 1 3 d S TU P . .
F1A F 0.7021(4) 0.2002(4) 0.7494(6) 0.141(3) Uani 0.6667 1 d . U P . .
F2A F 0.6932(5) 0.2420(6) 0.8047(6) 0.165(3) Uani 0.6667 1 d . U P . .
F3A F 0.7914(2) 0.2086(2) 0.7914(2) 0.116(3) Uani 1 3 d S TU P . .
F4A F 0.7087(3) 0.2913(3) 0.7087(3) 0.116(3) Uani 1 3 d S TU P . .
Si2 Si 0.500000 0.000000 0.7507(2) 0.1064(11) Uani 1 2 d S TU P . .
F5 F 0.4476(3) -0.0521(3) 0.7486(3) 0.1202(17) Uani 1 1 d . U . . .
F6 F 0.5504(3) -0.0513(3) 0.7513(4) 0.154(2) Uani 1 1 d . U . . .
F7 F 0.500000 0.000000 0.6742(4) 0.166(4) Uani 1 2 d S TU P . .
F8 F 0.500000 0.000000 0.8200(5) 0.177(4) Uani 1 2 d S TU P . .
Cl3 Cl 0.8044(5) 0.1956(5) 1.1956(5) 0.151(5) Uani 0.459(8) 3 d DS TU P . 1
O2 O 0.8421(6) 0.1579(6) 1.1579(6) 0.171(10) Uani 0.459(8) 3 d DS TU P . 1
O4 O 0.8054(15) 0.2538(14) 1.1800(11) 0.207(9) Uani 0.459(8) 1 d . U P . 1
Cl4 Cl 0.6959(5) 0.3041(5) 0.3041(5) 0.165(5) Uani 0.541(8) 3 d DS TU P . 2
O1 O 0.6912(13) 0.3225(12) 0.2475(12) 0.219(9) Uani 0.541(8) 1 d . U P . 2
O3 O 0.6584(6) 0.3416(6) 0.3416(6) 0.199(11) Uani 0.541(8) 3 d DS TU P . 2
Si1A Si 0.64219(14) 0.23348(15) 0.52722(13) 0.1133(9) Uani 1 1 d D U . . .
Si1B Si 0.73435(16) 0.14246(15) 0.97279(14) 0.1177(10) Uani 1 1 d . U . . .
Cu1 Cu 0.62621(5) 0.12604(6) 0.74995(5) 0.1032(5) Uani 1 1 d . U . . .
N1A N 0.8169(2) 0.2664(3) 0.5609(2) 0.105(2) Uani 1 1 d G U . . .
C1A C 0.8353(2) 0.2979(3) 0.5124(3) 0.120(3) Uani 1 1 d G U . . .
H1A H 0.874064 0.311060 0.509943 0.145 Uiso 1 1 calc R U . . .
C2A C 0.7962(3) 0.3100(3) 0.4675(3) 0.120(3) Uani 1 1 d G U . . .
H2A H 0.808627 0.331300 0.434713 0.143 Uiso 1 1 calc R U . . .
C3A C 0.7388(3) 0.2905(3) 0.4712(3) 0.119(3) Uani 1 1 d G U . . .
H3A H 0.712446 0.298692 0.440804 0.142 Uiso 1 1 calc R U . . .
C4A C 0.7205(2) 0.2590(3) 0.5197(3) 0.105(2) Uani 1 1 d G U . . .
C5A C 0.7595(3) 0.2469(3) 0.5645(2) 0.107(2) Uani 1 1 d G U . . .
H5A H 0.747138 0.225603 0.597355 0.128 Uiso 1 1 calc R U . . .
C6A C 0.6405(3) 0.1680(2) 0.6302(3) 0.112(3) Uani 1 1 d G U . . .
H6A H 0.643118 0.204811 0.648258 0.134 Uiso 1 1 calc R U . . .
C7A C 0.6402(4) 0.1638(3) 0.5697(3) 0.115(3) Uani 1 1 d G U . . .
C8A C 0.6362(4) 0.1094(3) 0.5431(2) 0.137(3) Uani 1 1 d G U . . .
H8A H 0.636033 0.106610 0.502107 0.164 Uiso 1 1 calc R U . . .
C9A C 0.6326(4) 0.0592(3) 0.5770(3) 0.139(3) Uani 1 1 d G U . . .
H9A H 0.629953 0.022449 0.558950 0.166 Uiso 1 1 calc R U . . .
C10A C 0.6329(4) 0.0634(2) 0.6375(3) 0.123(3) Uani 1 1 d G U . . .
H10A H 0.630456 0.029468 0.660447 0.147 Uiso 1 1 calc R U . . .
N2A N 0.6368(3) 0.1178(3) 0.6642(2) 0.109(2) Uani 1 1 d G U . . .
C11A C 0.6104(6) 0.2213(6) 0.4531(6) 0.137(4) Uani 1 1 d . U . . .
H11A H 0.609471 0.258023 0.431925 0.206 Uiso 1 1 calc R U . . .
H11B H 0.571032 0.206217 0.456878 0.206 Uiso 1 1 calc R U . . .
H11C H 0.634248 0.193446 0.431886 0.206 Uiso 1 1 calc R U . . .
C12A C 0.6018(6) 0.2902(6) 0.5717(7) 0.143(4) Uani 1 1 d D U . . .
H12A H 0.610261 0.285421 0.613349 0.172 Uiso 1 1 calc R U . . .
H12B H 0.613346 0.329626 0.559758 0.172 Uiso 1 1 calc R U . . .
N1B N 0.6170(3) 0.1377(3) 0.8365(2) 0.108(2) Uani 1 1 d G U . . .
C1B C 0.6673(2) 0.1418(3) 0.8703(3) 0.106(3) Uani 1 1 d G U . . .
H1B H 0.704019 0.144201 0.852126 0.128 Uiso 1 1 calc R U . . .
C2B C 0.6632(3) 0.1423(4) 0.9308(3) 0.110(2) Uani 1 1 d G U . . .
C3B C 0.6089(3) 0.1387(4) 0.9576(2) 0.131(3) Uani 1 1 d G U . . .
H3B H 0.606138 0.139000 0.998570 0.157 Uiso 1 1 calc R U . . .
C4B C 0.5586(3) 0.1346(4) 0.9239(3) 0.146(4) Uani 1 1 d G U . . .
H4B H 0.521854 0.132182 0.941994 0.175 Uiso 1 1 calc R U . . .
C5B C 0.5627(2) 0.1341(4) 0.8633(3) 0.126(3) Uani 1 1 d G U . . .
H5B H 0.528651 0.131374 0.840484 0.151 Uiso 1 1 calc R U . . .
N2B N 0.7663(3) 0.3160(2) 0.9387(2) 0.107(2) Uani 1 1 d G U . . .
C6B C 0.7965(3) 0.3352(2) 0.9878(3) 0.118(3) Uani 1 1 d G U . . .
H6B H 0.809006 0.374174 0.990261 0.142 Uiso 1 1 calc R U . . .
C7B C 0.8081(3) 0.2966(3) 1.0332(3) 0.127(3) Uani 1 1 d G U . . .
H7B H 0.828495 0.309567 1.066401 0.152 Uiso 1 1 calc R U . . .
C8B C 0.7895(4) 0.2390(3) 1.0296(3) 0.120(3) Uani 1 1 d G U . . .
H8B H 0.797398 0.212888 1.060301 0.144 Uiso 1 1 calc R U . . .
C9B C 0.7594(3) 0.2198(2) 0.9805(3) 0.109(2) Uani 1 1 d G U . . .
C10B C 0.7477(3) 0.2584(3) 0.9351(2) 0.102(2) Uani 1 1 d G U . . .
H10B H 0.727324 0.245419 0.901919 0.123 Uiso 1 1 calc R U . . .
C13A C 0.5386(5) 0.2805(10) 0.5600(11) 0.254(9) Uani 1 1 d D U . . .
H13A H 0.534033 0.258646 0.524051 0.381 Uiso 1 1 calc R U . . .
H13B H 0.518992 0.317882 0.556436 0.381 Uiso 1 1 calc R U . . .
H13C H 0.521513 0.258658 0.592075 0.381 Uiso 1 1 calc R U . . .
C11B C 0.7201(7) 0.1102(6) 1.0486(5) 0.151(5) Uani 1 1 d . U . . .
H11D H 0.691996 0.134306 1.069212 0.226 Uiso 1 1 calc R U . . .
H11E H 0.756323 0.108922 1.070511 0.226 Uiso 1 1 calc R U . . .
H11F H 0.704663 0.070917 1.044608 0.226 Uiso 1 1 calc R U . . .
C12B C 0.7911(6) 0.1047(7) 0.9343(6) 0.143(4) Uani 1 1 d D U . . .
H12C H 0.775146 0.069993 0.915113 0.171 Uiso 1 1 calc R U . . .
H12D H 0.807902 0.130220 0.904359 0.171 Uiso 1 1 calc R U . . .
C13B C 0.8377(5) 0.0871(10) 0.9776(6) 0.240(8) Uani 1 1 d D U . . .
H13D H 0.825029 0.052633 0.998708 0.360 Uiso 1 1 calc R U . . .
H13E H 0.844154 0.118802 1.005022 0.360 Uiso 1 1 calc R U . . .
H13F H 0.873666 0.078705 0.957009 0.360 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
Si1 F1A 1.583(7) 6_566 ?
Si1 F1A 1.583(7) 12_665 ?
Si1 F1A 1.583(7) . ?
Si1 F4A 1.628(11) . ?
Si1 F3A 1.651(11) . ?
Si1 F2A 1.815(12) 6_566 ?
Si1 F2A 1.815(12) 12_665 ?
Si1 F2A 1.815(12) . ?
F1A F2A 1.601(18) . ?
Si2 F8 1.586(12) . ?
Si2 F6 1.648(7) . ?
Si2 F6 1.648(7) 2_655 ?
Si2 F5 1.694(5) . ?
Si2 F5 1.694(5) 2_655 ?
Si2 F7 1.752(11) . ?
F5 Cu1 2.392(5) 2_655 ?
Cl3 O4 1.38(3) 10_647 ?
Cl3 O4 1.38(3) 7_766 ?
Cl3 O4 1.38(3) . ?
Cl3 O2 1.494(14) . ?
Cl4 O1 1.37(3) 7_665 ?
Cl4 O1 1.37(3) 10_656 ?
Cl4 O1 1.37(3) . ?
Cl4 O3 1.488(14) . ?
Si1A C11A 1.869(13) . ?
Si1A C7A 1.869(6) . ?
Si1A C12A 1.892(15) . ?
Si1A C4A 1.894(6) . ?
Si1B C12B 1.792(14) . ?
Si1B C9B 1.870(6) . ?
Si1B C2B 1.891(6) . ?
Si1B C11B 1.916(12) . ?
Cu1 N2A 1.989(5) . ?
Cu1 N1B 2.011(5) . ?
Cu1 N1A 2.020(5) 6_566 ?
Cu1 N2B 2.022(5) 12_665 ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C1A H1A 0.9400 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9400 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9400 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9400 . ?
C6A C7A 1.3900 . ?
C6A N2A 1.3900 . ?
C6A H6A 0.9400 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9400 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9400 . ?
C10A N2A 1.3900 . ?
C10A H10A 0.9400 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C12A C13A 1.488(12) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B C2B 1.3900 . ?
C1B H1B 0.9400 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9400 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9400 . ?
C5B H5B 0.9400 . ?
N2B C6B 1.3900 . ?
N2B C10B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9400 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9400 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9400 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9400 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C12B C13B 1.511(12) . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13B H13D 0.9700 . ?
C13B H13E 0.9700 . ?
C13B H13F 0.9700 . ?

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
F1A Si1 F1A 119.97(2) 6_566 12_665 ?
F1A Si1 F1A 119.97(2) 6_566 . ?
F1A Si1 F1A 119.97(2) 12_665 . ?
F1A Si1 F4A 91.0(4) 6_566 . ?
F1A Si1 F4A 91.0(4) 12_665 . ?
F1A Si1 F4A 91.0(4) . . ?
F1A Si1 F3A 89.0(4) 6_566 . ?
F1A Si1 F3A 89.0(4) 12_665 . ?
F1A Si1 F3A 89.0(4) . . ?
F4A Si1 F3A 180.0(3) . . ?
F1A Si1 F2A 55.7(6) 6_566 6_566 ?
F1A Si1 F2A 64.2(6) 12_665 6_566 ?
F1A Si1 F2A 174.4(6) . 6_566 ?
F4A Si1 F2A 92.7(4) . 6_566 ?
F3A Si1 F2A 87.3(4) . 6_566 ?
F1A Si1 F2A 174.4(6) 6_566 12_665 ?
F1A Si1 F2A 55.7(6) 12_665 12_665 ?
F1A Si1 F2A 64.2(6) . 12_665 ?
F4A Si1 F2A 92.7(4) . 12_665 ?
F3A Si1 F2A 87.3(4) . 12_665 ?
F2A Si1 F2A 119.77(7) 6_566 12_665 ?
F1A Si1 F2A 64.2(6) 6_566 . ?
F1A Si1 F2A 174.4(6) 12_665 . ?
F1A Si1 F2A 55.7(6) . . ?
F4A Si1 F2A 92.7(4) . . ?
F3A Si1 F2A 87.3(4) . . ?
F2A Si1 F2A 119.78(7) 6_566 . ?
F2A Si1 F2A 119.77(7) 12_665 . ?
Si1 F1A F2A 69.5(6) . . ?
F1A F2A Si1 54.8(5) . . ?
F8 Si2 F6 89.6(4) . . ?
F8 Si2 F6 89.6(4) . 2_655 ?
F6 Si2 F6 179.1(8) . 2_655 ?
F8 Si2 F5 91.6(3) . . ?
F6 Si2 F5 89.6(3) . . ?
F6 Si2 F5 90.4(3) 2_655 . ?
F8 Si2 F5 91.6(3) . 2_655 ?
F6 Si2 F5 90.4(3) . 2_655 ?
F6 Si2 F5 89.6(3) 2_655 2_655 ?
F5 Si2 F5 176.7(6) . 2_655 ?
F8 Si2 F7 180.0 . . ?
F6 Si2 F7 90.4(4) . . ?
F6 Si2 F7 90.4(4) 2_655 . ?
F5 Si2 F7 88.4(3) . . ?
F5 Si2 F7 88.4(3) 2_655 . ?
Si2 F5 Cu1 177.6(5) . 2_655 ?
O4 Cl3 O4 105.2(17) 10_647 7_766 ?
O4 Cl3 O4 105.2(17) 10_647 . ?
O4 Cl3 O4 105.2(17) 7_766 . ?
O4 Cl3 O2 113.4(15) 10_647 . ?
O4 Cl3 O2 113.4(15) 7_766 . ?
O4 Cl3 O2 113.4(15) . . ?
O1 Cl4 O1 110.0(15) 7_665 . ?
O1 Cl4 O1 110.0(15) 10_656 . ?
O1 Cl4 O3 108.9(15) 7_665 . ?
O1 Cl4 O3 108.9(15) 10_656 . ?
O1 Cl4 O3 108.9(15) . . ?
C11A Si1A C7A 109.7(5) . . ?
C11A Si1A C12A 113.6(7) . . ?
C7A Si1A C12A 107.1(5) . . ?
C11A Si1A C4A 109.4(5) . . ?
C7A Si1A C4A 109.5(4) . . ?
C12A Si1A C4A 107.5(5) . . ?
C12B Si1B C9B 106.3(6) . . ?
C12B Si1B C2B 112.0(5) . . ?
C9B Si1B C2B 108.3(4) . . ?
C12B Si1B C11B 112.5(7) . . ?
C9B Si1B C11B 109.4(5) . . ?
C2B Si1B C11B 108.2(6) . . ?
N2A Cu1 N1B 177.6(3) . . ?
N2A Cu1 N1A 88.2(3) . 6_566 ?
N1B Cu1 N1A 91.1(3) . 6_566 ?
N2A Cu1 N2B 91.9(3) . 12_665 ?
N1B Cu1 N2B 89.1(3) . 12_665 ?
N1A Cu1 N2B 173.0(2) 6_566 12_665 ?
N2A Cu1 F5 90.4(3) . 2_655 ?
N1B Cu1 F5 91.9(3) . 2_655 ?
N1A Cu1 F5 86.1(2) 6_566 2_655 ?
N2B Cu1 F5 86.9(2) 12_665 2_655 ?
C1A N1A C5A 120.0 . . ?
C1A N1A Cu1 119.5(3) . 12_665 ?
C5A N1A Cu1 120.5(3) . 12_665 ?
N1A C1A C2A 120.0 . . ?
N1A C1A H1A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A Si1A 118.7(4) . . ?
C3A C4A Si1A 121.3(4) . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
N1A C5A H5A 120.0 . . ?
C7A C6A N2A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
N2A C6A H6A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A Si1A 117.4(4) . . ?
C8A C7A Si1A 122.6(4) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A N2A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
N2A C10A H10A 120.0 . . ?
C10A N2A C6A 120.0 . . ?
C10A N2A Cu1 120.7(4) . . ?
C6A N2A Cu1 118.7(4) . . ?
Si1A C11A H11A 109.5 . . ?
Si1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A Si1A 106.1(11) . . ?
C13A C12A H12A 110.5 . . ?
Si1A C12A H12A 110.5 . . ?
C13A C12A H12B 110.5 . . ?
Si1A C12A H12B 110.5 . . ?
H12A C12A H12B 108.7 . . ?
C1B N1B C5B 120.0 . . ?
C1B N1B Cu1 118.0(4) . . ?
C5B N1B Cu1 121.4(4) . . ?
N1B C1B C2B 120.0 . . ?
N1B C1B H1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B Si1B 116.7(4) . . ?
C3B C2B Si1B 123.1(4) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C6B N2B C10B 120.0 . . ?
C6B N2B Cu1 118.6(3) . 6_566 ?
C10B N2B Cu1 121.4(3) . 6_566 ?
N2B C6B C7B 120.0 . . ?
N2B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B Si1B 121.8(4) . . ?
C10B C9B Si1B 118.2(4) . . ?
C9B C10B N2B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
N2B C10B H10B 120.0 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si1B C11B H11D 109.5 . . ?
Si1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B Si1B 108.5(9) . . ?
C13B C12B H12C 110.0 . . ?
Si1B C12B H12C 110.0 . . ?
C13B C12B H12D 110.0 . . ?
Si1B C12B H12D 110.0 . . ?
H12C C12B H12D 108.4 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 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
F1A Si1 F1A F2A -1.0(10) 6_566 . . . ?
F1A Si1 F1A F2A 175.7(7) 12_665 . . . ?
F4A Si1 F1A F2A -92.6(5) . . . . ?
F3A Si1 F1A F2A 87.4(5) . . . . ?
F2A Si1 F1A F2A 174.8(10) 12_665 . . . ?
F1A Si1 F2A F1A 179.1(9) 6_566 . . . ?
F4A Si1 F2A F1A 89.3(5) . . . . ?
F3A Si1 F2A F1A -90.7(5) . . . . ?
F2A Si1 F2A F1A -176.0(7) 6_566 . . . ?
F2A Si1 F2A F1A -5.4(11) 12_665 . . . ?
C5A N1A C1A C2A 0.0 . . . . ?
Cu1 N1A C1A C2A -179.3(5) 12_665 . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A Si1A 178.3(6) . . . . ?
C11A Si1A C4A C5A -152.5(6) . . . . ?
C7A Si1A C4A C5A -32.2(5) . . . . ?
C12A Si1A C4A C5A 83.8(6) . . . . ?
C11A Si1A C4A C3A 29.2(7) . . . . ?
C7A Si1A C4A C3A 149.4(4) . . . . ?
C12A Si1A C4A C3A -94.6(6) . . . . ?
C3A C4A C5A N1A 0.0 . . . . ?
Si1A C4A C5A N1A -178.4(6) . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
Cu1 N1A C5A C4A 179.2(5) 12_665 . . . ?
N2A C6A C7A C8A 0.0 . . . . ?
N2A C6A C7A Si1A 177.6(6) . . . . ?
C11A Si1A C7A C6A -156.1(6) . . . . ?
C12A Si1A C7A C6A -32.4(6) . . . . ?
C4A Si1A C7A C6A 83.9(5) . . . . ?
C11A Si1A C7A C8A 21.5(7) . . . . ?
C12A Si1A C7A C8A 145.2(6) . . . . ?
C4A Si1A C7A C8A -98.5(5) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
Si1A C7A C8A C9A -177.5(6) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A N2A 0.0 . . . . ?
C9A C10A N2A C6A 0.0 . . . . ?
C9A C10A N2A Cu1 171.4(5) . . . . ?
C7A C6A N2A C10A 0.0 . . . . ?
C7A C6A N2A Cu1 -171.6(5) . . . . ?
C11A Si1A C12A C13A 40.0(14) . . . . ?
C7A Si1A C12A C13A -81.3(14) . . . . ?
C4A Si1A C12A C13A 161.1(12) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
Cu1 N1B C1B C2B -171.7(5) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
N1B C1B C2B Si1B 175.8(6) . . . . ?
C12B Si1B C2B C1B -31.0(7) . . . . ?
C9B Si1B C2B C1B 86.0(5) . . . . ?
C11B Si1B C2B C1B -155.5(6) . . . . ?
C12B Si1B C2B C3B 144.7(7) . . . . ?
C9B Si1B C2B C3B -98.4(5) . . . . ?
C11B Si1B C2B C3B 20.1(7) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
Si1B C2B C3B C4B -175.5(6) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
Cu1 N1B C5B C4B 171.4(5) . . . . ?
C10B N2B C6B C7B 0.0 . . . . ?
Cu1 N2B C6B C7B 179.6(5) 6_566 . . . ?
N2B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C7B C8B C9B Si1B 179.1(6) . . . . ?
C12B Si1B C9B C8B -92.8(6) . . . . ?
C2B Si1B C9B C8B 146.7(4) . . . . ?
C11B Si1B C9B C8B 28.9(7) . . . . ?
C12B Si1B C9B C10B 86.3(6) . . . . ?
C2B Si1B C9B C10B -34.2(5) . . . . ?
C11B Si1B C9B C10B -152.0(6) . . . . ?
C8B C9B C10B N2B 0.0 . . . . ?
Si1B C9B C10B N2B -179.1(6) . . . . ?
C6B N2B C10B C9B 0.0 . . . . ?
Cu1 N2B C10B C9B -179.6(5) 6_566 . . . ?
C9B Si1B C12B C13B 82.7(13) . . . . ?
C2B Si1B C12B C13B -159.2(12) . . . . ?
C11B Si1B C12B C13B -37.0(14) . . . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.073




















####################################################################### 
# 
# 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_CuSbF6
_database_code_depnum_ccdc_archive 'CCDC 2149947'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;

_vrf_PLAT020_CuSbF6              
; 
RESPONSE: The crystal shows weak diffraction even though it has a long exposure time, so\^A 2theta range is not enough.
;

_vrf_PLAT342_CuSbF6              
; 
RESPONSE: The crystals all showed strong diffuse scattering in the 
form of diffuse Bragg peaks and scattering between them. 
As the model does not account for this type of disorder this is 
results in low bond precision.
;



_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H96 Cu3 F30 N12 Sb4 Si7'
_chemical_formula_weight         2645.91

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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

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

_cell_length_a                   23.392(9)
_cell_length_b                   37.04(2)
_cell_length_c                   24.939(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21609(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             10456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.737
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5119
_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                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146919
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_av_R_equivalents  0.2051
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21212
_reflns_number_gt                9435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.999
_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.
 
 _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 APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1485P)²+34.9748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 3306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(16)
_chemical_absolute_configuration .
_refine_ls_number_reflns         21212
_refine_ls_number_parameters     1127
_refine_ls_number_restraints     2441
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2975
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.007
_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
Si1 Si 0.9297(3) 0.33605(18) 0.5822(3) 0.0691(16) Uani 1 1 d . U . . .
F1 F 0.7770(6) 0.3435(4) 0.4191(5) 0.083(3) Uani 1 1 d . U . . .
Cu1 Cu 0.58195(13) 0.36005(8) 0.46535(12) 0.0732(8) Uani 1 1 d . U . . .
Cu2 Cu 0.83410(13) 0.30361(8) 0.37803(12) 0.0748(8) Uani 1 1 d . U . . .
Si2 Si 0.6917(3) 0.3977(2) 0.6630(3) 0.0798(18) Uani 1 1 d . U . . .
C2 C 0.5919(11) 0.5370(7) 0.3546(13) 0.096(7) Uani 1 1 d . U . . .
H2A H 0.554675 0.528819 0.341360 0.144 Uiso 1 1 calc R U . . .
H2B H 0.586408 0.552320 0.386231 0.144 Uiso 1 1 calc R U . . .
H2C H 0.611255 0.550942 0.326477 0.144 Uiso 1 1 calc R U . . .
Si3 Si 0.6936(4) 0.2321(3) 0.5338(4) 0.116(3) Uani 1 1 d . U . . .
Cu3 Cu 0.83021(10) 0.46630(7) 0.50631(10) 0.0607(7) Uani 1 1 d . U . . .
Si4 Si 0.8966(4) 0.4411(2) 0.2902(3) 0.089(2) Uani 1 1 d . U . . .
Si5 Si 0.6452(4) 0.3402(2) 0.2463(3) 0.090(2) Uani 1 1 d . U . . .
Si6 Si 0.6376(3) 0.49614(18) 0.3734(3) 0.0750(18) Uani 1 1 d . U . . .
C6 C 0.9936(12) 0.3208(8) 0.6195(12) 0.095(6) Uani 1 1 d . U . . .
H6A H 1.024984 0.338423 0.614587 0.114 Uiso 1 1 calc R U . . .
H6B H 0.984676 0.319351 0.658219 0.114 Uiso 1 1 calc R U . . .
C7 C 0.6678(14) 0.4103(10) 0.7314(11) 0.108(8) Uani 1 1 d . U . . .
H7A H 0.632712 0.424626 0.729078 0.163 Uiso 1 1 calc R U . . .
H7B H 0.660428 0.388338 0.752248 0.163 Uiso 1 1 calc R U . . .
H7C H 0.697724 0.424493 0.749060 0.163 Uiso 1 1 calc R U . . .
Si7 Si 0.7460(2) 0.37888(14) 0.4518(2) 0.0517(12) Uani 1 1 d . U . . .
F8 F 0.7583(6) 0.3588(3) 0.5100(5) 0.074(3) Uani 1 1 d . U . . .
F9 F 0.7102(7) 0.4131(4) 0.4834(5) 0.093(4) Uani 1 1 d . U . . .
F10 F 0.8050(6) 0.4026(4) 0.4585(6) 0.102(4) Uani 1 1 d . U . . .
F11 F 0.7350(5) 0.3977(3) 0.3915(5) 0.075(3) Uani 1 1 d . U . . .
F12 F 0.6815(5) 0.3574(3) 0.4480(5) 0.076(3) Uani 1 1 d . U . . .
C57 C 0.9561(15) 0.4558(11) 0.2468(12) 0.133(9) Uani 1 1 d . U . . .
H57A H 0.989912 0.440965 0.254230 0.200 Uiso 1 1 calc R U . . .
H57B H 0.945080 0.452931 0.209134 0.200 Uiso 1 1 calc R U . . .
H57C H 0.964840 0.481162 0.254035 0.200 Uiso 1 1 calc R U . . .
C58 C 0.8684(12) 0.3078(7) 0.6014(11) 0.086(6) Uani 1 1 d . U . . .
H58A H 0.834314 0.315733 0.581746 0.129 Uiso 1 1 calc R U . . .
H58B H 0.876516 0.282518 0.592559 0.129 Uiso 1 1 calc R U . . .
H58C H 0.861542 0.310029 0.640002 0.129 Uiso 1 1 calc R U . . .
C64 C 0.6444(12) 0.4649(7) 0.3131(10) 0.092(6) Uani 1 1 d D U . . .
H64A H 0.669410 0.444391 0.322819 0.111 Uiso 1 1 calc R U . . .
H64B H 0.606202 0.455105 0.304331 0.111 Uiso 1 1 calc R U . . .
C65 C 0.6078(14) 0.3216(11) 0.1875(12) 0.123(9) Uani 1 1 d . U . . .
H65A H 0.586304 0.340890 0.169689 0.184 Uiso 1 1 calc R U . . .
H65B H 0.635816 0.311469 0.162519 0.184 Uiso 1 1 calc R U . . .
H65C H 0.581388 0.302620 0.199108 0.184 Uiso 1 1 calc R U . . .
C66 C 0.6953(14) 0.3789(9) 0.2308(14) 0.121(7) Uani 1 1 d D U . . .
H66A H 0.673904 0.401242 0.222490 0.145 Uiso 1 1 calc R U . . .
H66B H 0.721731 0.383526 0.261022 0.145 Uiso 1 1 calc R U . . .
C67 C 0.8303(14) 0.4665(9) 0.2806(14) 0.115(7) Uani 1 1 d . U . . .
H67A H 0.810562 0.457747 0.247967 0.138 Uiso 1 1 calc R U . . .
H67B H 0.804626 0.462502 0.311589 0.138 Uiso 1 1 calc R U . . .
C68 C 0.7561(12) 0.3713(9) 0.6653(12) 0.101(6) Uani 1 1 d . U . . .
H68A H 0.767602 0.364084 0.628666 0.121 Uiso 1 1 calc R U . . .
H68B H 0.787501 0.385563 0.681447 0.121 Uiso 1 1 calc R U . . .
C69 C 0.6709(16) 0.1855(9) 0.5497(18) 0.147(10) Uani 1 1 d . U . . .
H69A H 0.633927 0.186030 0.568082 0.220 Uiso 1 1 calc R U . . .
H69B H 0.667381 0.171577 0.516387 0.220 Uiso 1 1 calc R U . . .
H69C H 0.699466 0.174079 0.572940 0.220 Uiso 1 1 calc R U . . .
C70 C 0.6923(15) 0.2570(11) 0.6019(14) 0.134(7) Uani 1 1 d . U . . .
H70A H 0.706108 0.282009 0.596127 0.160 Uiso 1 1 calc R U . . .
H70B H 0.652125 0.258642 0.614117 0.160 Uiso 1 1 calc R U . . .
N11 N 0.5890(6) 0.3059(3) 0.4610(6) 0.078(4) Uani 1 1 d G U . . .
C52 C 0.6321(6) 0.2892(4) 0.4903(6) 0.078(5) Uani 1 1 d G U . . .
H52 H 0.657403 0.303274 0.511454 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6381(7) 0.2519(4) 0.4885(8) 0.095(5) Uani 1 1 d G U . . .
C31 C 0.6011(9) 0.2313(3) 0.4575(9) 0.117(7) Uani 1 1 d G U . . .
H31 H 0.605193 0.205765 0.456343 0.140 Uiso 1 1 calc R U . . .
C32 C 0.5579(8) 0.2480(4) 0.4283(8) 0.117(8) Uani 1 1 d G U . . .
H32 H 0.532604 0.233878 0.407104 0.141 Uiso 1 1 calc R U . . .
C33 C 0.5519(7) 0.2853(4) 0.4300(7) 0.101(7) Uani 1 1 d G U . . .
H33 H 0.522414 0.296689 0.410039 0.121 Uiso 1 1 calc R U . . .
N10 N 0.5623(6) 0.3647(4) 0.3881(5) 0.078(4) Uani 1 1 d G U . . .
C3 C 0.5120(6) 0.3813(4) 0.3715(6) 0.091(5) Uani 1 1 d G U . . .
H3 H 0.485294 0.389671 0.397319 0.109 Uiso 1 1 calc R U . . .
C71 C 0.5009(6) 0.3856(4) 0.3171(7) 0.099(6) Uani 1 1 d G U . . .
H71 H 0.466571 0.396971 0.305788 0.119 Uiso 1 1 calc R U . . .
C72 C 0.5401(8) 0.3734(5) 0.2794(5) 0.096(6) Uani 1 1 d G U . . .
H72 H 0.532467 0.376324 0.242202 0.115 Uiso 1 1 calc R U . . .
C5 C 0.5903(7) 0.3568(5) 0.2960(5) 0.082(4) Uani 1 1 d G U . . .
C4 C 0.6015(5) 0.3524(4) 0.3503(6) 0.081(5) Uani 1 1 d G U . . .
H4 H 0.635812 0.341078 0.361679 0.097 Uiso 1 1 calc R U . . .
N1 N 0.8221(7) 0.2642(4) 0.4327(6) 0.081(4) Uani 1 1 d G U . . .
C25 C 0.7705(6) 0.2619(4) 0.4601(7) 0.085(5) Uani 1 1 d G U . . .
H25 H 0.740528 0.278390 0.452318 0.102 Uiso 1 1 calc R U . . .
C26 C 0.7627(6) 0.2354(5) 0.4990(7) 0.098(5) Uani 1 1 d G U . . .
C1 C 0.8065(8) 0.2113(4) 0.5104(7) 0.107(6) Uani 1 1 d G U . . .
H1 H 0.801126 0.193204 0.537004 0.129 Uiso 1 1 calc R U . . .
C27 C 0.8581(7) 0.2136(4) 0.4830(8) 0.106(6) Uani 1 1 d G U . . .
H27 H 0.887997 0.197042 0.490831 0.128 Uiso 1 1 calc R U . . .
C28 C 0.8659(6) 0.2400(4) 0.4441(7) 0.089(6) Uani 1 1 d G U . . .
H28 H 0.901134 0.241553 0.425401 0.107 Uiso 1 1 calc R U . . .
N6 N 0.9026(5) 0.3210(4) 0.4204(5) 0.071(4) Uani 1 1 d G U . . .
C20 C 0.9545(6) 0.3303(4) 0.3970(4) 0.073(5) Uani 1 1 d G U . . .
H20 H 0.958963 0.328980 0.359221 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9998(4) 0.3415(4) 0.4290(5) 0.069(5) Uani 1 1 d G U . . .
H21 H 1.035281 0.347895 0.412982 0.082 Uiso 1 1 calc R U . . .
C22 C 0.9933(5) 0.3434(4) 0.4843(5) 0.068(5) Uani 1 1 d G U . . .
H22 H 1.024273 0.351105 0.506120 0.081 Uiso 1 1 calc R U . . .
C23 C 0.9414(6) 0.3341(4) 0.5077(4) 0.066(4) Uani 1 1 d G U . . .
C24 C 0.8961(4) 0.3229(4) 0.4757(5) 0.067(4) Uani 1 1 d G U . . .
H24 H 0.860627 0.316486 0.491736 0.080 Uiso 1 1 calc R U . . .
N5 N 0.7634(5) 0.4693(4) 0.5562(5) 0.067(4) Uani 1 1 d G U . . .
C34 C 0.7360(6) 0.5018(3) 0.5671(6) 0.081(5) Uani 1 1 d G U . . .
H34 H 0.746150 0.522942 0.547855 0.097 Uiso 1 1 calc R U . . .
C35 C 0.6937(7) 0.5032(4) 0.6062(7) 0.102(7) Uani 1 1 d G U . . .
H35 H 0.674996 0.525426 0.613703 0.123 Uiso 1 1 calc R U . . .
C36 C 0.6789(6) 0.4722(5) 0.6344(6) 0.102(7) Uani 1 1 d G U . . .
H36 H 0.650007 0.473257 0.661138 0.122 Uiso 1 1 calc R U . . .
C37 C 0.7063(7) 0.4398(4) 0.6235(6) 0.077(4) Uani 1 1 d G U . . .
C38 C 0.7486(6) 0.4383(3) 0.5844(6) 0.070(5) Uani 1 1 d G U . . .
H38 H 0.767326 0.416119 0.576878 0.084 Uiso 1 1 calc R U . . .
N3 N 0.7918(5) 0.4990(3) 0.4531(5) 0.062(4) Uani 1 1 d G U . . .
C47 C 0.7376(5) 0.4895(3) 0.4353(6) 0.069(5) Uani 1 1 d G U . . .
H47 H 0.719927 0.468031 0.448122 0.083 Uiso 1 1 calc R U . . .
C48 C 0.7091(5) 0.5113(4) 0.3987(6) 0.073(5) Uani 1 1 d G U . . .
C49 C 0.7349(6) 0.5427(4) 0.3800(6) 0.080(6) Uani 1 1 d G U . . .
H49 H 0.715419 0.557659 0.355004 0.097 Uiso 1 1 calc R U . . .
C50 C 0.7891(6) 0.5522(3) 0.3978(6) 0.083(6) Uani 1 1 d G U . . .
H50 H 0.806756 0.573631 0.385028 0.099 Uiso 1 1 calc R U . . .
C51 C 0.8176(5) 0.5303(4) 0.4344(6) 0.070(5) Uani 1 1 d G U . . .
H51 H 0.854679 0.536803 0.446600 0.084 Uiso 1 1 calc R U . . .
N7 N 0.8553(6) 0.3350(4) 0.3152(5) 0.074(4) Uani 1 1 d G U . . .
C16 C 0.8633(7) 0.3195(3) 0.2651(6) 0.089(5) Uani 1 1 d G U . . .
H16 H 0.856280 0.294433 0.259978 0.107 Uiso 1 1 calc R U . . .
C17 C 0.8817(8) 0.3406(5) 0.2223(5) 0.094(6) Uani 1 1 d G U . . .
H17 H 0.887223 0.329952 0.188018 0.113 Uiso 1 1 calc R U . . .
C18 C 0.8921(7) 0.3772(4) 0.2298(5) 0.092(6) Uani 1 1 d G U . . .
H18 H 0.904619 0.391586 0.200542 0.110 Uiso 1 1 calc R U . . .
C11 C 0.8840(7) 0.3927(3) 0.2799(6) 0.076(4) Uani 1 1 d G U . . .
C19 C 0.8656(7) 0.3716(4) 0.3227(4) 0.073(5) Uani 1 1 d G U . . .
H19 H 0.860131 0.382184 0.356989 0.087 Uiso 1 1 calc R U . . .
N12 N 0.5790(5) 0.4139(3) 0.4719(6) 0.064(3) Uani 1 1 d G U . . .
C29 C 0.5562(6) 0.4319(4) 0.5159(5) 0.080(5) Uani 1 1 d G U . . .
H29 H 0.540352 0.418634 0.544828 0.096 Uiso 1 1 calc R U . . .
C53 C 0.5566(7) 0.4695(4) 0.5174(6) 0.090(6) Uani 1 1 d G U . . .
H53 H 0.541072 0.481778 0.547487 0.108 Uiso 1 1 calc R U . . .
C54 C 0.5799(7) 0.4889(3) 0.4751(7) 0.082(5) Uani 1 1 d G U . . .
H54 H 0.580145 0.514561 0.476145 0.099 Uiso 1 1 calc R U . . .
C55 C 0.6026(6) 0.4709(3) 0.4311(6) 0.069(4) Uani 1 1 d G U . . .
C56 C 0.6022(5) 0.4334(3) 0.4295(5) 0.062(4) Uani 1 1 d G U . . .
H56 H 0.617778 0.421057 0.399484 0.074 Uiso 1 1 calc R U . . .
N4 N 0.8943(4) 0.4585(3) 0.4537(4) 0.059(3) Uani 1 1 d G U . . .
C42 C 0.8793(4) 0.4532(4) 0.4004(5) 0.057(4) Uani 1 1 d G U . . .
H42 H 0.840270 0.453990 0.389969 0.068 Uiso 1 1 calc R U . . .
C43 C 0.9215(6) 0.4469(4) 0.3623(4) 0.066(4) Uani 1 1 d G U . . .
C44 C 0.9786(5) 0.4457(4) 0.3775(5) 0.072(5) Uani 1 1 d G U . . .
H44 H 1.007407 0.441389 0.351437 0.086 Uiso 1 1 calc R U . . .
C45 C 0.9936(4) 0.4510(4) 0.4309(5) 0.072(5) Uani 1 1 d G U . . .
H45 H 1.032627 0.450270 0.441272 0.086 Uiso 1 1 calc R U . . .
C46 C 0.9514(5) 0.4574(4) 0.4690(4) 0.067(5) Uani 1 1 d G U . . .
H46 H 0.961669 0.461011 0.505457 0.081 Uiso 1 1 calc R U . . .
N13 N 0.5879(6) 0.3558(4) 0.5439(4) 0.077(4) Uani 1 1 d G U . . .
C59 C 0.5483(5) 0.3349(4) 0.5717(6) 0.076(5) Uani 1 1 d G U . . .
H59 H 0.519390 0.322237 0.552668 0.092 Uiso 1 1 calc R U . . .
C60 C 0.5511(6) 0.3325(4) 0.6272(6) 0.096(6) Uani 1 1 d G U . . .
H60 H 0.524097 0.318247 0.646205 0.115 Uiso 1 1 calc R U . . .
C61 C 0.5935(7) 0.3510(5) 0.6551(4) 0.086(6) Uani 1 1 d G U . . .
H61 H 0.595379 0.349391 0.693042 0.103 Uiso 1 1 calc R U . . .
C62 C 0.6330(6) 0.3719(4) 0.6273(5) 0.079(5) Uani 1 1 d G U . . .
C63 C 0.6302(5) 0.3743(4) 0.5718(5) 0.073(5) Uani 1 1 d G U . . .
H63 H 0.657249 0.388516 0.552803 0.087 Uiso 1 1 calc R U . . .
N8 N 0.7647(6) 0.2862(4) 0.3371(6) 0.087(4) Uani 1 1 d G U . . .
C9 C 0.7523(8) 0.2500(4) 0.3287(8) 0.108(7) Uani 1 1 d G U . . .
H9 H 0.774997 0.231882 0.345349 0.130 Uiso 1 1 calc R U . . .
C12 C 0.7069(9) 0.2402(3) 0.2959(9) 0.120(7) Uani 1 1 d G U . . .
H12 H 0.698470 0.215397 0.290105 0.144 Uiso 1 1 calc R U . . .
C13 C 0.6737(7) 0.2667(5) 0.2715(8) 0.104(7) Uani 1 1 d G U . . .
H13 H 0.642667 0.259964 0.249089 0.125 Uiso 1 1 calc R U . . .
C14 C 0.6860(7) 0.3029(4) 0.2800(7) 0.087(5) Uani 1 1 d G U . . .
C15 C 0.7315(7) 0.3127(3) 0.3128(7) 0.079(5) Uani 1 1 d G U . . .
H15 H 0.739919 0.337504 0.318560 0.095 Uiso 1 1 calc R U . . .
N2 N 0.8748(5) 0.4408(3) 0.5626(4) 0.062(3) Uani 1 1 d G U . . .
C8 C 0.8882(6) 0.4045(3) 0.5557(4) 0.057(4) Uani 1 1 d G U . . .
H8 H 0.879131 0.392725 0.522962 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9147(6) 0.3854(3) 0.5968(5) 0.064(4) Uani 1 1 d G U . . .
C41 C 0.9280(7) 0.4027(4) 0.6447(5) 0.085(6) Uani 1 1 d G U . . .
H41 H 0.946130 0.389630 0.672767 0.102 Uiso 1 1 calc R U . . .
C40 C 0.9146(7) 0.4389(4) 0.6516(4) 0.086(6) Uani 1 1 d G U . . .
H40 H 0.923625 0.450681 0.684405 0.103 Uiso 1 1 calc R U . . .
C39 C 0.8880(7) 0.4580(3) 0.6106(5) 0.071(5) Uani 1 1 d G U . . .
H39 H 0.878872 0.482754 0.615322 0.085 Uiso 1 1 calc R U . . .
C73 C 0.669(2) 0.4836(13) 0.2630(14) 0.182(16) Uani 1 1 d D U . . .
H73A H 0.671353 0.466122 0.233598 0.273 Uiso 1 1 calc R U . . .
H73B H 0.643992 0.503604 0.252561 0.273 Uiso 1 1 calc R U . . .
H73C H 0.707260 0.492880 0.271066 0.273 Uiso 1 1 calc R U . . .
C74 C 0.727(2) 0.3648(13) 0.1815(18) 0.191(16) Uani 1 1 d D U . . .
H74A H 0.755054 0.382913 0.169648 0.286 Uiso 1 1 calc R U . . .
H74B H 0.747407 0.342416 0.190818 0.286 Uiso 1 1 calc R U . . .
H74C H 0.699992 0.359979 0.152617 0.286 Uiso 1 1 calc R U . . .
C75 C 0.842(2) 0.5045(12) 0.275(2) 0.201(17) Uani 1 1 d . U . . .
H75A H 0.805884 0.517561 0.270168 0.301 Uiso 1 1 calc R U . . .
H75B H 0.860876 0.513239 0.307798 0.301 Uiso 1 1 calc R U . . .
H75C H 0.866803 0.508490 0.244259 0.301 Uiso 1 1 calc R U . . .
C76 C 1.0136(19) 0.2813(10) 0.5977(19) 0.168(15) Uani 1 1 d . U . . .
H76A H 1.047460 0.273398 0.617541 0.252 Uiso 1 1 calc R U . . .
H76B H 0.982548 0.263932 0.602944 0.252 Uiso 1 1 calc R U . . .
H76C H 1.022769 0.282962 0.559406 0.252 Uiso 1 1 calc R U . . .
C77 C 0.725(2) 0.2415(16) 0.6436(17) 0.192(16) Uani 1 1 d . U . . .
H77A H 0.721321 0.256194 0.676048 0.288 Uiso 1 1 calc R U . . .
H77B H 0.711080 0.217005 0.650801 0.288 Uiso 1 1 calc R U . . .
H77C H 0.765232 0.240446 0.632755 0.288 Uiso 1 1 calc R U . . .
C78 C 0.7423(19) 0.3343(12) 0.7032(18) 0.165(14) Uani 1 1 d . U . . .
H78A H 0.776746 0.319226 0.705239 0.248 Uiso 1 1 calc R U . . .
H78B H 0.731069 0.341754 0.739335 0.248 Uiso 1 1 calc R U . . .
H78C H 0.711252 0.320364 0.686771 0.248 Uiso 1 1 calc R U . . .
F1A F 0.8943(11) 0.3289(8) 0.8410(9) 0.170(6) Uani 1 1 d . U . . .
Sb1A Sb 0.88953(10) 0.37090(8) 0.80323(8) 0.1227(9) Uani 1 1 d . U . . .
F2A F 0.8151(10) 0.3785(9) 0.8075(11) 0.202(7) Uani 1 1 d . U . . .
F3A F 0.8891(14) 0.4125(9) 0.7702(10) 0.197(7) Uani 1 1 d . U . . .
F4A F 0.9684(8) 0.3678(6) 0.7994(8) 0.140(5) Uani 1 1 d . U . . .
F5A F 0.9008(8) 0.3976(6) 0.8648(7) 0.131(5) Uani 1 1 d . U . . .
F6A F 0.8822(10) 0.3481(8) 0.7397(9) 0.174(7) Uani 1 1 d . U . . .
F1B F 0.8763(11) 0.5505(6) 0.6338(8) 0.151(6) Uani 1 1 d . U . . .
Sb1B Sb 0.88958(8) 0.57073(4) 0.56931(7) 0.0798(5) Uani 1 1 d . U . . .
F2B F 0.8102(9) 0.5784(5) 0.5580(9) 0.141(5) Uani 1 1 d . U . . .
F3B F 0.9031(9) 0.5894(5) 0.5026(7) 0.130(5) Uani 1 1 d . U . . .
F4B F 0.9631(10) 0.5625(6) 0.5771(11) 0.168(6) Uani 1 1 d . U . . .
F5B F 0.8806(8) 0.5245(4) 0.5393(7) 0.111(5) Uani 1 1 d . U . . .
F6B F 0.8993(10) 0.6166(5) 0.5996(8) 0.137(6) Uani 1 1 d . U . . .
Sb1C Sb 0.43797(10) 0.27631(6) 0.28611(9) 0.1137(8) Uani 1 1 d . U . A 1
F1C F 0.5105(17) 0.2357(10) 0.2799(17) 0.267(11) Uani 1 1 d . U . A 1
F2C F 0.3841(13) 0.2504(8) 0.3271(10) 0.204(8) Uani 1 1 d . U . A 1
F3C F 0.3824(11) 0.3147(8) 0.2778(11) 0.184(7) Uani 1 1 d . U . A 1
F4C F 0.4774(10) 0.3082(6) 0.2422(9) 0.163(6) Uani 1 1 d . U . A 1
F5C F 0.4008(12) 0.2594(7) 0.2276(9) 0.176(6) Uani 1 1 d . U . A 1
F6C F 0.4528(10) 0.3001(6) 0.3490(8) 0.154(6) Uani 1 1 d . U . A 1
Sb1D Sb 0.3991(2) 0.38998(12) 0.5278(3) 0.160(3) Uani 0.525(6) 1 d . U P B 2
F1D F 0.4573(13) 0.3593(7) 0.4914(17) 0.126(7) Uani 0.525(6) 1 d . U P B 2
F2D F 0.4278(19) 0.4253(10) 0.479(3) 0.177(9) Uani 0.525(6) 1 d . U P B 2
F3D F 0.351(2) 0.4101(15) 0.569(3) 0.213(10) Uani 0.525(6) 1 d . U P B 2
F4D F 0.383(2) 0.3434(13) 0.567(3) 0.188(10) Uani 0.525(6) 1 d . U P B 2
F5D F 0.4556(19) 0.3950(11) 0.590(2) 0.174(9) Uani 0.525(6) 1 d . U P B 2
F6D F 0.3567(18) 0.3729(13) 0.460(2) 0.184(9) Uani 0.525(6) 1 d . U P B 2
Sb1E Sb 0.52569(18) 0.45829(13) 0.16751(19) 0.109(2) Uani 0.475(6) 1 d . U P B
3
F1E F 0.5641(18) 0.4995(14) 0.197(2) 0.156(10) Uani 0.475(6) 1 d . U P B 3
F2E F 0.5605(18) 0.4604(12) 0.097(2) 0.145(9) Uani 0.475(6) 1 d . U P B 3
F3E F 0.4822(19) 0.4191(13) 0.139(2) 0.156(8) Uani 0.475(6) 1 d . U P B 3
F4E F 0.489(2) 0.4502(12) 0.2317(18) 0.145(8) Uani 0.475(6) 1 d . U P B 3
F5E F 0.583(2) 0.4279(13) 0.189(2) 0.162(9) Uani 0.475(6) 1 d . U P B 3
F6E F 0.4557(18) 0.4661(15) 0.147(2) 0.156(8) Uani 0.475(6) 1 d . U P B 3


_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
Si1 C58 1.84(3) . ?
Si1 C6 1.85(3) . ?
Si1 C23 1.881(12) . ?
Si1 C10 1.898(12) . ?
F1 Si7 1.706(14) . ?
F1 Cu2 2.239(13) . ?
Cu1 N13 1.971(11) . ?
Cu1 N10 1.988(12) . ?
Cu1 N12 2.003(10) . ?
Cu1 N11 2.016(11) . ?
Cu1 F12 2.371(12) . ?
Cu2 N7 2.012(11) . ?
Cu2 N1 2.018(12) . ?
Cu2 N8 2.023(12) . ?
Cu2 N6 2.025(10) . ?
Si2 C68 1.80(3) . ?
Si2 C7 1.85(3) . ?
Si2 C37 1.875(14) . ?
Si2 C62 1.895(13) . ?
C2 Si6 1.91(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Si3 C26 1.838(17) . ?
Si3 C69 1.85(3) . ?
Si3 C30 1.869(14) . ?
Si3 C70 1.93(4) . ?
Cu3 N2 1.989(9) . ?
Cu3 N5 2.000(10) . ?
Cu3 N3 2.007(10) . ?
Cu3 N4 2.012(9) . ?
Si4 C67 1.83(3) . ?
Si4 C11 1.834(15) . ?
Si4 C57 1.84(3) . ?
Si4 C43 1.900(12) . ?
Si5 C65 1.84(3) . ?
Si5 C14 1.877(15) . ?
Si5 C66 1.89(3) . ?
Si5 C5 1.885(16) . ?
Si6 C48 1.873(11) . ?
Si6 C55 1.902(13) . ?
Si6 C64 1.90(3) . ?
C6 C76 1.63(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Si7 F10 1.644(14) . ?
Si7 F8 1.657(13) . ?
Si7 F11 1.675(13) . ?
Si7 F12 1.707(14) . ?
Si7 F9 1.711(16) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C64 C73 1.538(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C74 1.531(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C75 1.44(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C78 1.70(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C77 1.41(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
N11 C52 1.3900 . ?
N11 C33 1.3900 . ?
C52 C30 1.3900 . ?
C52 H52 0.9500 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N10 C3 1.3900 . ?
N10 C4 1.3900 . ?
C3 C71 1.3900 . ?
C3 H3 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C5 1.3900 . ?
C72 H72 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
N1 C25 1.3900 . ?
N1 C28 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C1 1.3900 . ?
C1 C27 1.3900 . ?
C1 H1 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N6 C20 1.3900 . ?
N6 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
N5 C34 1.3900 . ?
N5 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
N3 C47 1.3900 . ?
N3 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
N7 C16 1.3900 . ?
N7 C19 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C11 1.3900 . ?
C18 H18 0.9500 . ?
C11 C19 1.3900 . ?
C19 H19 0.9500 . ?
N12 C29 1.3900 . ?
N12 C56 1.3900 . ?
C29 C53 1.3900 . ?
C29 H29 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
N4 C42 1.3900 . ?
N4 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N13 C59 1.3900 . ?
N13 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
N8 C9 1.3900 . ?
N8 C15 1.3900 . ?
C9 C12 1.3900 . ?
C9 H9 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
N2 C8 1.3900 . ?
N2 C39 1.3900 . ?
C8 C10 1.3900 . ?
C8 H8 0.9500 . ?
C10 C41 1.3900 . ?
C41 C40 1.3900 . ?
C41 H41 0.9500 . ?
C40 C39 1.3900 . ?
C40 H40 0.9500 . ?
C39 H39 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
F1A Sb1A 1.82(3) . ?
Sb1A F3A 1.75(3) . ?
Sb1A F2A 1.77(2) . ?
Sb1A F6A 1.80(2) . ?
Sb1A F5A 1.845(19) . ?
Sb1A F4A 1.85(2) . ?
F1B Sb1B 1.80(2) . ?
Sb1B F4B 1.76(2) . ?
Sb1B F3B 1.829(18) . ?
Sb1B F6B 1.875(16) . ?
Sb1B F5B 1.882(14) . ?
Sb1B F2B 1.90(2) . ?
Sb1C F5C 1.81(2) . ?
Sb1C F6C 1.83(2) . ?
Sb1C F4C 1.856(19) . ?
Sb1C F2C 1.89(2) . ?
Sb1C F3C 1.94(3) . ?
Sb1C F1C 2.27(4) . ?
Sb1D F3D 1.70(5) . ?
Sb1D F2D 1.90(5) . ?
Sb1D F1D 1.99(3) . ?
Sb1D F4D 2.02(5) . ?
Sb1D F5D 2.04(6) . ?
Sb1D F6D 2.07(6) . ?
Sb1E F6E 1.74(4) . ?
Sb1E F4E 1.84(4) . ?
Sb1E F5E 1.83(4) . ?
Sb1E F3E 1.91(5) . ?
Sb1E F1E 1.92(5) . ?
Sb1E F2E 1.93(5) . ?
Sb1E Sb1E 3.315(10) 2_665 ?

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
C58 Si1 C6 109.1(13) . . ?
C58 Si1 C23 110.4(10) . . ?
C6 Si1 C23 111.6(11) . . ?
C58 Si1 C10 110.8(10) . . ?
C6 Si1 C10 110.4(11) . . ?
C23 Si1 C10 104.6(7) . . ?
Si7 F1 Cu2 168.3(9) . . ?
N13 Cu1 N10 170.7(6) . . ?
N13 Cu1 N12 90.1(6) . . ?
N10 Cu1 N12 89.1(6) . . ?
N13 Cu1 N11 88.1(6) . . ?
N10 Cu1 N11 93.0(6) . . ?
N12 Cu1 N11 176.9(6) . . ?
N13 Cu1 F12 96.3(5) . . ?
N10 Cu1 F12 93.1(6) . . ?
N12 Cu1 F12 95.2(5) . . ?
N11 Cu1 F12 82.5(6) . . ?
N7 Cu2 N1 168.0(6) . . ?
N7 Cu2 N8 89.4(6) . . ?
N1 Cu2 N8 89.9(6) . . ?
N7 Cu2 N6 91.6(6) . . ?
N1 Cu2 N6 89.3(6) . . ?
N8 Cu2 N6 178.8(6) . . ?
N7 Cu2 F1 97.0(5) . . ?
N1 Cu2 F1 94.9(6) . . ?
N8 Cu2 F1 87.8(6) . . ?
N6 Cu2 F1 91.4(5) . . ?
C68 Si2 C7 111.0(15) . . ?
C68 Si2 C37 108.4(11) . . ?
C7 Si2 C37 109.3(13) . . ?
C68 Si2 C62 110.3(13) . . ?
C7 Si2 C62 109.9(12) . . ?
C37 Si2 C62 107.8(8) . . ?
Si6 C2 H2A 109.5 . . ?
Si6 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si6 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C26 Si3 C69 114.6(15) . . ?
C26 Si3 C30 107.4(10) . . ?
C69 Si3 C30 107.2(13) . . ?
C26 Si3 C70 113.3(14) . . ?
C69 Si3 C70 104.7(19) . . ?
C30 Si3 C70 109.4(13) . . ?
N2 Cu3 N5 89.8(5) . . ?
N2 Cu3 N3 171.1(5) . . ?
N5 Cu3 N3 91.6(5) . . ?
N2 Cu3 N4 90.1(5) . . ?
N5 Cu3 N4 174.3(5) . . ?
N3 Cu3 N4 89.4(5) . . ?
C67 Si4 C11 110.4(12) . . ?
C67 Si4 C57 114.2(18) . . ?
C11 Si4 C57 109.1(14) . . ?
C67 Si4 C43 109.0(13) . . ?
C11 Si4 C43 107.0(7) . . ?
C57 Si4 C43 106.9(11) . . ?
C65 Si5 C14 108.8(14) . . ?
C65 Si5 C66 114.5(17) . . ?
C14 Si5 C66 109.4(13) . . ?
C65 Si5 C5 108.8(12) . . ?
C14 Si5 C5 107.0(9) . . ?
C66 Si5 C5 108.0(13) . . ?
C48 Si6 C55 106.0(7) . . ?
C48 Si6 C64 112.0(11) . . ?
C55 Si6 C64 109.6(9) . . ?
C48 Si6 C2 110.1(10) . . ?
C55 Si6 C2 109.5(11) . . ?
C64 Si6 C2 109.5(13) . . ?
C76 C6 Si1 110(2) . . ?
C76 C6 H6A 109.7 . . ?
Si1 C6 H6A 109.7 . . ?
C76 C6 H6B 109.7 . . ?
Si1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
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 . . ?
F10 Si7 F8 90.2(7) . . ?
F10 Si7 F11 89.9(7) . . ?
F8 Si7 F11 177.5(8) . . ?
F10 Si7 F12 174.7(9) . . ?
F8 Si7 F12 89.6(7) . . ?
F11 Si7 F12 90.5(7) . . ?
F10 Si7 F1 95.8(8) . . ?
F8 Si7 F1 89.9(7) . . ?
F11 Si7 F1 87.5(7) . . ?
F12 Si7 F1 89.5(7) . . ?
F10 Si7 F9 88.2(9) . . ?
F8 Si7 F9 90.8(7) . . ?
F11 Si7 F9 91.7(7) . . ?
F12 Si7 F9 86.5(8) . . ?
F1 Si7 F9 176.0(8) . . ?
Si7 F12 Cu1 146.9(8) . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C73 C64 Si6 114(2) . . ?
C73 C64 H64A 108.9 . . ?
Si6 C64 H64A 108.9 . . ?
C73 C64 H64B 108.9 . . ?
Si6 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
Si5 C65 H65A 109.5 . . ?
Si5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C74 C66 Si5 102(3) . . ?
C74 C66 H66A 111.3 . . ?
Si5 C66 H66A 111.4 . . ?
C74 C66 H66B 111.4 . . ?
Si5 C66 H66B 111.4 . . ?
H66A C66 H66B 109.2 . . ?
C75 C67 Si4 111(3) . . ?
C75 C67 H67A 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
C75 C67 H67B 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C78 C68 Si2 107(2) . . ?
C78 C68 H68A 110.2 . . ?
Si2 C68 H68A 110.2 . . ?
C78 C68 H68B 110.2 . . ?
Si2 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
Si3 C69 H69A 109.5 . . ?
Si3 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si3 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C77 C70 Si3 116(3) . . ?
C77 C70 H70A 108.2 . . ?
Si3 C70 H70A 108.2 . . ?
C77 C70 H70B 108.2 . . ?
Si3 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
C52 N11 C33 120.0 . . ?
C52 N11 Cu1 118.3(8) . . ?
C33 N11 Cu1 121.7(8) . . ?
C30 C52 N11 120.0 . . ?
C30 C52 H52 120.0 . . ?
N11 C52 H52 120.0 . . ?
C52 C30 C31 120.0 . . ?
C52 C30 Si3 116.2(10) . . ?
C31 C30 Si3 123.6(9) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 N11 120.0 . . ?
C32 C33 H33 120.0 . . ?
N11 C33 H33 120.0 . . ?
C3 N10 C4 120.0 . . ?
C3 N10 Cu1 121.5(8) . . ?
C4 N10 Cu1 118.4(8) . . ?
C71 C3 N10 120.0 . . ?
C71 C3 H3 120.0 . . ?
N10 C3 H3 120.0 . . ?
C72 C71 C3 120.0 . . ?
C72 C71 H71 120.0 . . ?
C3 C71 H71 120.0 . . ?
C71 C72 C5 120.0 . . ?
C71 C72 H72 120.0 . . ?
C5 C72 H72 120.0 . . ?
C4 C5 C72 120.0 . . ?
C4 C5 Si5 118.4(9) . . ?
C72 C5 Si5 121.6(9) . . ?
C5 C4 N10 120.0 . . ?
C5 C4 H4 120.0 . . ?
N10 C4 H4 120.0 . . ?
C25 N1 C28 120.0 . . ?
C25 N1 Cu2 119.8(8) . . ?
C28 N1 Cu2 120.1(8) . . ?
N1 C25 C26 120.0 . . ?
N1 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C1 C26 C25 120.0 . . ?
C1 C26 Si3 120.5(10) . . ?
C25 C26 Si3 119.5(10) . . ?
C26 C1 C27 120.0 . . ?
C26 C1 H1 120.0 . . ?
C27 C1 H1 120.0 . . ?
C28 C27 C1 120.0 . . ?
C28 C27 H27 120.0 . . ?
C1 C27 H27 120.0 . . ?
C27 C28 N1 120.0 . . ?
C27 C28 H28 120.0 . . ?
N1 C28 H28 120.0 . . ?
C20 N6 C24 120.0 . . ?
C20 N6 Cu2 123.4(7) . . ?
C24 N6 Cu2 116.6(7) . . ?
N6 C20 C21 120.0 . . ?
N6 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 Si1 117.8(8) . . ?
C22 C23 Si1 122.2(8) . . ?
C23 C24 N6 120.0 . . ?
C23 C24 H24 120.0 . . ?
N6 C24 H24 120.0 . . ?
C34 N5 C38 120.0 . . ?
C34 N5 Cu3 122.0(7) . . ?
C38 N5 Cu3 117.6(7) . . ?
N5 C34 C35 120.0 . . ?
N5 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 Si2 122.1(9) . . ?
C38 C37 Si2 117.8(9) . . ?
C37 C38 N5 120.0 . . ?
C37 C38 H38 120.0 . . ?
N5 C38 H38 120.0 . . ?
C47 N3 C51 120.0 . . ?
C47 N3 Cu3 117.9(6) . . ?
C51 N3 Cu3 122.1(6) . . ?
C48 C47 N3 120.0 . . ?
C48 C47 H47 120.0 . . ?
N3 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 Si6 118.3(7) . . ?
C49 C48 Si6 121.7(7) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 N3 120.0 . . ?
C50 C51 H51 120.0 . . ?
N3 C51 H51 120.0 . . ?
C16 N7 C19 120.0 . . ?
C16 N7 Cu2 119.7(8) . . ?
C19 N7 Cu2 120.2(8) . . ?
N7 C16 C17 120.0 . . ?
N7 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C11 C18 C17 120.0 . . ?
C11 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C11 C18 120.0 . . ?
C19 C11 Si4 119.5(8) . . ?
C18 C11 Si4 120.5(8) . . ?
C11 C19 N7 120.0 . . ?
C11 C19 H19 120.0 . . ?
N7 C19 H19 120.0 . . ?
C29 N12 C56 120.0 . . ?
C29 N12 Cu1 123.8(7) . . ?
C56 N12 Cu1 116.2(7) . . ?
N12 C29 C53 120.0 . . ?
N12 C29 H29 120.0 . . ?
C53 C29 H29 120.0 . . ?
C29 C53 C54 120.0 . . ?
C29 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 Si6 121.7(8) . . ?
C56 C55 Si6 118.2(8) . . ?
C55 C56 N12 120.0 . . ?
C55 C56 H56 120.0 . . ?
N12 C56 H56 120.0 . . ?
C42 N4 C46 120.0 . . ?
C42 N4 Cu3 117.1(6) . . ?
C46 N4 Cu3 122.9(6) . . ?
N4 C42 C43 120.0 . . ?
N4 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 Si4 123.3(8) . . ?
C42 C43 Si4 116.7(8) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 N4 120.0 . . ?
C45 C46 H46 120.0 . . ?
N4 C46 H46 120.0 . . ?
C59 N13 C63 120.0 . . ?
C59 N13 Cu1 119.5(7) . . ?
C63 N13 Cu1 120.4(7) . . ?
C60 C59 N13 120.0 . . ?
C60 C59 H59 120.0 . . ?
N13 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 Si2 118.0(8) . . ?
C61 C62 Si2 122.0(8) . . ?
C62 C63 N13 120.0 . . ?
C62 C63 H63 120.0 . . ?
N13 C63 H63 120.0 . . ?
C9 N8 C15 120.0 . . ?
C9 N8 Cu2 123.4(9) . . ?
C15 N8 Cu2 116.4(9) . . ?
C12 C9 N8 120.0 . . ?
C12 C9 H9 120.0 . . ?
N8 C9 H9 120.0 . . ?
C9 C12 C13 120.0 . . ?
C9 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 Si5 122.5(9) . . ?
C15 C14 Si5 117.4(9) . . ?
C14 C15 N8 120.0 . . ?
C14 C15 H15 120.0 . . ?
N8 C15 H15 120.0 . . ?
C8 N2 C39 120.0 . . ?
C8 N2 Cu3 119.3(6) . . ?
C39 N2 Cu3 120.4(6) . . ?
N2 C8 C10 120.0 . . ?
N2 C8 H8 120.0 . . ?
C10 C8 H8 120.0 . . ?
C41 C10 C8 120.0 . . ?
C41 C10 Si1 124.4(7) . . ?
C8 C10 Si1 115.6(7) . . ?
C10 C41 C40 120.0 . . ?
C10 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 N2 120.0 . . ?
C40 C39 H39 120.0 . . ?
N2 C39 H39 120.0 . . ?
C64 C73 H73A 109.5 . . ?
C64 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C64 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74A 109.5 . . ?
C66 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C66 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C75 H75A 109.5 . . ?
C67 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C67 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C6 C76 H76A 109.5 . . ?
C6 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C6 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C70 C77 H77A 109.5 . . ?
C70 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C70 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C68 C78 H78A 109.5 . . ?
C68 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C68 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
F3A Sb1A F2A 83.2(15) . . ?
F3A Sb1A F6A 89.9(13) . . ?
F2A Sb1A F6A 91.9(11) . . ?
F3A Sb1A F1A 175.6(13) . . ?
F2A Sb1A F1A 99.5(14) . . ?
F6A Sb1A F1A 93.5(12) . . ?
F3A Sb1A F5A 85.4(12) . . ?
F2A Sb1A F5A 90.3(10) . . ?
F6A Sb1A F5A 174.5(13) . . ?
F1A Sb1A F5A 91.1(10) . . ?
F3A Sb1A F4A 92.1(13) . . ?
F2A Sb1A F4A 174.3(13) . . ?
F6A Sb1A F4A 91.2(10) . . ?
F1A Sb1A F4A 85.0(11) . . ?
F5A Sb1A F4A 86.2(8) . . ?
F4B Sb1B F1B 89.9(12) . . ?
F4B Sb1B F3B 89.8(12) . . ?
F1B Sb1B F3B 177.7(9) . . ?
F4B Sb1B F6B 89.7(10) . . ?
F1B Sb1B F6B 92.2(9) . . ?
F3B Sb1B F6B 90.1(8) . . ?
F4B Sb1B F5B 89.7(9) . . ?
F1B Sb1B F5B 87.6(9) . . ?
F3B Sb1B F5B 90.1(7) . . ?
F6B Sb1B F5B 179.4(10) . . ?
F4B Sb1B F2B 177.4(11) . . ?
F1B Sb1B F2B 91.5(11) . . ?
F3B Sb1B F2B 88.7(10) . . ?
F6B Sb1B F2B 92.5(10) . . ?
F5B Sb1B F2B 88.1(8) . . ?
F5C Sb1C F6C 161.4(13) . . ?
F5C Sb1C F4C 89.1(10) . . ?
F6C Sb1C F4C 96.0(9) . . ?
F5C Sb1C F2C 86.5(10) . . ?
F6C Sb1C F2C 84.7(10) . . ?
F4C Sb1C F2C 167.4(14) . . ?
F5C Sb1C F3C 81.1(13) . . ?
F6C Sb1C F3C 82.3(11) . . ?
F4C Sb1C F3C 78.6(12) . . ?
F2C Sb1C F3C 89.0(14) . . ?
F5C Sb1C F1C 94.2(15) . . ?
F6C Sb1C F1C 103.6(13) . . ?
F4C Sb1C F1C 90.5(14) . . ?
F2C Sb1C F1C 101.6(15) . . ?
F3C Sb1C F1C 168.2(14) . . ?
F3D Sb1D F2D 109(2) . . ?
F3D Sb1D F1D 168(3) . . ?
F2D Sb1D F1D 82.0(16) . . ?
F3D Sb1D F4D 88(3) . . ?
F2D Sb1D F4D 163.9(19) . . ?
F1D Sb1D F4D 82.0(17) . . ?
F3D Sb1D F5D 86(3) . . ?
F2D Sb1D F5D 101(2) . . ?
F1D Sb1D F5D 87.4(18) . . ?
F4D Sb1D F5D 80(2) . . ?
F3D Sb1D F6D 109(2) . . ?
F2D Sb1D F6D 82(2) . . ?
F1D Sb1D F6D 77.2(17) . . ?
F4D Sb1D F6D 93(2) . . ?
F5D Sb1D F6D 164.0(17) . . ?
F6E Sb1E F4E 82(2) . . ?
F6E Sb1E F5E 151(2) . . ?
F4E Sb1E F5E 89(2) . . ?
F6E Sb1E F3E 61(2) . . ?
F4E Sb1E F3E 87(2) . . ?
F5E Sb1E F3E 92(2) . . ?
F6E Sb1E F1E 115(2) . . ?
F4E Sb1E F1E 91(2) . . ?
F5E Sb1E F1E 92(2) . . ?
F3E Sb1E F1E 176(2) . . ?
F6E Sb1E F2E 97(2) . . ?
F4E Sb1E F2E 172(2) . . ?
F5E Sb1E F2E 89(2) . . ?
F3E Sb1E F2E 86(2) . . ?
F1E Sb1E F2E 97(2) . . ?
F6E Sb1E Sb1E 60.3(18) . 2_665 ?
F4E Sb1E Sb1E 89.1(15) . 2_665 ?
F5E Sb1E Sb1E 147.2(17) . 2_665 ?
F3E Sb1E Sb1E 121.1(15) . 2_665 ?
F1E Sb1E Sb1E 55.1(15) . 2_665 ?
F2E Sb1E Sb1E 96.6(13) . 2_665 ?

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
C58 Si1 C6 C76 70(3) . . . . ?
C23 Si1 C6 C76 -53(3) . . . . ?
C10 Si1 C6 C76 -169(2) . . . . ?
Cu2 F1 Si7 F10 0(4) . . . . ?
Cu2 F1 Si7 F8 -90(4) . . . . ?
Cu2 F1 Si7 F11 89(4) . . . . ?
Cu2 F1 Si7 F12 -180(100) . . . . ?
F8 Si7 F12 Cu1 93.7(14) . . . . ?
F11 Si7 F12 Cu1 -88.8(14) . . . . ?
F1 Si7 F12 Cu1 -176.3(13) . . . . ?
F9 Si7 F12 Cu1 2.9(14) . . . . ?
C65 Si5 C66 C74 -46(3) . . . . ?
C14 Si5 C66 C74 77(3) . . . . ?
C5 Si5 C66 C74 -167(3) . . . . ?
C11 Si4 C67 C75 -166(3) . . . . ?
C57 Si4 C67 C75 -42(4) . . . . ?
C43 Si4 C67 C75 77(4) . . . . ?
C7 Si2 C68 C78 58(3) . . . . ?
C37 Si2 C68 C78 178(2) . . . . ?
C62 Si2 C68 C78 -64(3) . . . . ?
C33 N11 C52 C30 0.0 . . . . ?
Cu1 N11 C52 C30 179.7(12) . . . . ?
N11 C52 C30 C31 0.0 . . . . ?
N11 C52 C30 Si3 -175.1(15) . . . . ?
C26 Si3 C30 C52 -83.7(13) . . . . ?
C69 Si3 C30 C52 152.8(18) . . . . ?
C70 Si3 C30 C52 39.7(17) . . . . ?
C26 Si3 C30 C31 101.4(13) . . . . ?
C69 Si3 C30 C31 -22(2) . . . . ?
C70 Si3 C30 C31 -135.2(16) . . . . ?
C52 C30 C31 C32 0.0 . . . . ?
Si3 C30 C31 C32 174.7(16) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 N11 0.0 . . . . ?
C52 N11 C33 C32 0.0 . . . . ?
Cu1 N11 C33 C32 -179.7(13) . . . . ?
C4 N10 C3 C71 0.0 . . . . ?
Cu1 N10 C3 C71 176.9(11) . . . . ?
N10 C3 C71 C72 0.0 . . . . ?
C3 C71 C72 C5 0.0 . . . . ?
C71 C72 C5 C4 0.0 . . . . ?
C71 C72 C5 Si5 -179.2(13) . . . . ?
C65 Si5 C5 C4 143.5(15) . . . . ?
C14 Si5 C5 C4 26.1(11) . . . . ?
C66 Si5 C5 C4 -91.6(15) . . . . ?
C65 Si5 C5 C72 -37.2(17) . . . . ?
C14 Si5 C5 C72 -154.7(9) . . . . ?
C66 Si5 C5 C72 87.6(15) . . . . ?
C72 C5 C4 N10 0.0 . . . . ?
Si5 C5 C4 N10 179.3(12) . . . . ?
C3 N10 C4 C5 0.0 . . . . ?
Cu1 N10 C4 C5 -177.0(10) . . . . ?
C28 N1 C25 C26 0.0 . . . . ?
Cu2 N1 C25 C26 -178.0(11) . . . . ?
N1 C25 C26 C1 0.0 . . . . ?
N1 C25 C26 Si3 -178.6(14) . . . . ?
C69 Si3 C26 C1 -34.6(19) . . . . ?
C30 Si3 C26 C1 -153.6(10) . . . . ?
C70 Si3 C26 C1 85.5(15) . . . . ?
C69 Si3 C26 C25 144.0(16) . . . . ?
C30 Si3 C26 C25 25.0(14) . . . . ?
C70 Si3 C26 C25 -96.0(15) . . . . ?
C25 C26 C1 C27 0.0 . . . . ?
Si3 C26 C1 C27 178.6(14) . . . . ?
C26 C1 C27 C28 0.0 . . . . ?
C1 C27 C28 N1 0.0 . . . . ?
C25 N1 C28 C27 0.0 . . . . ?
Cu2 N1 C28 C27 178.0(11) . . . . ?
C24 N6 C20 C21 0.0 . . . . ?
Cu2 N6 C20 C21 -179.2(10) . . . . ?
N6 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 Si1 180.0(11) . . . . ?
C58 Si1 C23 C24 19.9(13) . . . . ?
C6 Si1 C23 C24 141.3(11) . . . . ?
C10 Si1 C23 C24 -99.4(9) . . . . ?
C58 Si1 C23 C22 -160.1(11) . . . . ?
C6 Si1 C23 C22 -38.7(14) . . . . ?
C10 Si1 C23 C22 80.7(9) . . . . ?
C22 C23 C24 N6 0.0 . . . . ?
Si1 C23 C24 N6 -180.0(11) . . . . ?
C20 N6 C24 C23 0.0 . . . . ?
Cu2 N6 C24 C23 179.2(9) . . . . ?
C38 N5 C34 C35 0.0 . . . . ?
Cu3 N5 C34 C35 -173.2(10) . . . . ?
N5 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 Si2 176.0(13) . . . . ?
C68 Si2 C37 C36 -148.2(14) . . . . ?
C7 Si2 C37 C36 -27.1(15) . . . . ?
C62 Si2 C37 C36 92.3(11) . . . . ?
C68 Si2 C37 C38 27.8(16) . . . . ?
C7 Si2 C37 C38 149.0(13) . . . . ?
C62 Si2 C37 C38 -91.6(10) . . . . ?
C36 C37 C38 N5 0.0 . . . . ?
Si2 C37 C38 N5 -176.2(12) . . . . ?
C34 N5 C38 C37 0.0 . . . . ?
Cu3 N5 C38 C37 173.5(10) . . . . ?
C51 N3 C47 C48 0.0 . . . . ?
Cu3 N3 C47 C48 179.6(10) . . . . ?
N3 C47 C48 C49 0.0 . . . . ?
N3 C47 C48 Si6 177.0(13) . . . . ?
C55 Si6 C48 C47 33.2(11) . . . . ?
C64 Si6 C48 C47 -86.3(12) . . . . ?
C2 Si6 C48 C47 151.6(13) . . . . ?
C55 Si6 C48 C49 -149.8(9) . . . . ?
C64 Si6 C48 C49 90.7(13) . . . . ?
C2 Si6 C48 C49 -31.4(16) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
Si6 C48 C49 C50 -176.9(13) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 N3 0.0 . . . . ?
C47 N3 C51 C50 0.0 . . . . ?
Cu3 N3 C51 C50 -179.6(10) . . . . ?
C19 N7 C16 C17 0.0 . . . . ?
Cu2 N7 C16 C17 -175.7(10) . . . . ?
N7 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C11 0.0 . . . . ?
C17 C18 C11 C19 0.0 . . . . ?
C17 C18 C11 Si4 -179.2(13) . . . . ?
C67 Si4 C11 C19 -87.0(15) . . . . ?
C57 Si4 C11 C19 146.8(14) . . . . ?
C43 Si4 C11 C19 31.5(11) . . . . ?
C67 Si4 C11 C18 92.3(15) . . . . ?
C57 Si4 C11 C18 -34.0(16) . . . . ?
C43 Si4 C11 C18 -149.3(9) . . . . ?
C18 C11 C19 N7 0.0 . . . . ?
Si4 C11 C19 N7 179.3(13) . . . . ?
C16 N7 C19 C11 0.0 . . . . ?
Cu2 N7 C19 C11 175.7(11) . . . . ?
C56 N12 C29 C53 0.0 . . . . ?
Cu1 N12 C29 C53 179.1(9) . . . . ?
N12 C29 C53 C54 0.0 . . . . ?
C29 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 Si6 -177.5(11) . . . . ?
C54 C55 C56 N12 0.0 . . . . ?
Si6 C55 C56 N12 177.5(10) . . . . ?
C29 N12 C56 C55 0.0 . . . . ?
Cu1 N12 C56 C55 -179.1(9) . . . . ?
C46 N4 C42 C43 0.0 . . . . ?
Cu3 N4 C42 C43 -178.5(9) . . . . ?
N4 C42 C43 C44 0.0 . . . . ?
N4 C42 C43 Si4 -178.7(11) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
Si4 C43 C44 C45 178.6(11) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 N4 0.0 . . . . ?
C42 N4 C46 C45 0.0 . . . . ?
Cu3 N4 C46 C45 178.4(9) . . . . ?
C63 N13 C59 C60 0.0 . . . . ?
Cu1 N13 C59 C60 -178.1(11) . . . . ?
N13 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C61 C62 Si2 180.0(12) . . . . ?
C68 Si2 C62 C63 -86.1(14) . . . . ?
C7 Si2 C62 C63 151.2(14) . . . . ?
C37 Si2 C62 C63 32.2(11) . . . . ?
C68 Si2 C62 C61 94.0(13) . . . . ?
C7 Si2 C62 C61 -28.8(16) . . . . ?
C37 Si2 C62 C61 -147.8(9) . . . . ?
C61 C62 C63 N13 0.0 . . . . ?
Si2 C62 C63 N13 -180.0(12) . . . . ?
C59 N13 C63 C62 0.0 . . . . ?
Cu1 N13 C63 C62 178.1(11) . . . . ?
C15 N8 C9 C12 0.0 . . . . ?
Cu2 N8 C9 C12 -173.8(13) . . . . ?
N8 C9 C12 C13 0.0 . . . . ?
C9 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 Si5 177.5(15) . . . . ?
C65 Si5 C14 C13 -19.1(17) . . . . ?
C66 Si5 C14 C13 -144.9(15) . . . . ?
C5 Si5 C14 C13 98.3(12) . . . . ?
C65 Si5 C14 C15 158.4(14) . . . . ?
C66 Si5 C14 C15 32.6(16) . . . . ?
C5 Si5 C14 C15 -84.2(12) . . . . ?
C13 C14 C15 N8 0.0 . . . . ?
Si5 C14 C15 N8 -177.6(14) . . . . ?
C9 N8 C15 C14 0.0 . . . . ?
Cu2 N8 C15 C14 174.2(12) . . . . ?
C39 N2 C8 C10 0.0 . . . . ?
Cu3 N2 C8 C10 -174.2(10) . . . . ?
N2 C8 C10 C41 0.0 . . . . ?
N2 C8 C10 Si1 179.3(11) . . . . ?
C58 Si1 C10 C41 90.8(13) . . . . ?
C6 Si1 C10 C41 -30.1(14) . . . . ?
C23 Si1 C10 C41 -150.3(9) . . . . ?
C58 Si1 C10 C8 -88.5(13) . . . . ?
C6 Si1 C10 C8 150.6(12) . . . . ?
C23 Si1 C10 C8 30.5(10) . . . . ?
C8 C10 C41 C40 0.0 . . . . ?
Si1 C10 C41 C40 -179.2(12) . . . . ?
C10 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 N2 0.0 . . . . ?
C8 N2 C39 C40 0.0 . . . . ?
Cu3 N2 C39 C40 174.1(10) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_CuBF4_m-EMPS_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2149945'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;


_vrf_PLAT242_CuBF4_m-EMPS_a_sq   
; 
RESPONSE: Caused by disordered ethyl group/SiF6 anion molecules problems.
;
_vrf_PLAT341_CuBF4_m-EMPS_a_sq   
; 
RESPONSE: The crystals all showed strong diffuse scattering in the 
form of diffuse Bragg peaks and scattering between them. 
As the model does not account for this type of disorder this is 
results in low bond precision.
;





_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H32 Cu F5 N4 Si2.83, 0.333(B F4), 2(C H4 O)'
_chemical_formula_sum            'C28 H40 B0.33 Cu F6.33 N4 Si2.83'
_chemical_formula_weight         699.70

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'
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      cubic
_space_group_IT_number           195
_space_group_name_H-M_alt        'P 2 3'
_space_group_name_Hall           'P 2 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'

_cell_length_a                   22.8679(4)
_cell_length_b                   22.8679(4)
_cell_length_c                   22.8679(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11958.6(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.31

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             4360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.684
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.7451
_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                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            236981
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.1750
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         24.461
_diffrn_reflns_theta_full        24.461
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6623
_reflns_number_gt                4170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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 APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1578P)²+8.1700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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 1501 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.013(12)
_chemical_absolute_configuration .
_refine_ls_number_reflns         6623
_refine_ls_number_parameters     431
_refine_ls_number_restraints     715
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2675
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.097
_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 0.87480(6) 0.75002(6) 0.37482(6) 0.0627(5) Uani 1 1 d . U . . .
C1 C 0.9426(8) 0.5766(7) 0.3635(9) 0.106(5) Uani 1 1 d . U . . .
H1 H 0.980282 0.559259 0.362723 0.127 Uiso 1 1 calc R U . . .
N1 N 0.8838(4) 0.6639(4) 0.3632(4) 0.064(2) Uani 1 1 d . U . . .
Si2 Si 0.85779(17) 0.97204(16) 0.26580(19) 0.0751(10) Uani 1 1 d D U . . .
N2 N 0.7338(4) 0.5603(4) 0.1836(5) 0.065(2) Uani 1 1 d . U . . .
C2 C 0.9357(6) 0.6372(6) 0.3681(7) 0.077(3) Uani 1 1 d . U . . .
H2 H 0.969432 0.660473 0.375021 0.093 Uiso 1 1 calc R U . . .
Si3 Si 0.75000(14) 0.75000(14) 0.25000(14) 0.0537(11) Uani 1 3 d S TU P . .
N3 N 0.8638(4) 0.8360(4) 0.3843(4) 0.062(2) Uani 1 1 d . U . . .
C3 C 0.8357(6) 0.6296(5) 0.3591(5) 0.064(3) Uani 1 1 d . U . . .
H3 H 0.799113 0.649004 0.355981 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8345(6) 0.5691(5) 0.3591(6) 0.072(3) Uani 1 1 d . U . . .
Si1 Si 0.7656(2) 0.52785(16) 0.35787(18) 0.0771(11) Uani 1 1 d D U . . .
F4 F 0.9473(3) 0.7496(4) 0.4473(3) 0.086(2) Uani 1 1 d . U . . .
N4 N 0.6834(5) 0.9393(4) 0.2350(5) 0.064(3) Uani 1 1 d . U . . .
C6 C 0.7411(6) 0.5197(5) 0.2805(6) 0.069(3) Uani 1 1 d . U . . .
C5 C 0.7511(5) 0.5623(5) 0.2386(5) 0.061(3) Uani 1 1 d . U . . .
H5 H 0.772313 0.596004 0.250544 0.074 Uiso 1 1 calc R U . . .
F7 F 0.7923(3) 0.7923(3) 0.2077(3) 0.068(3) Uani 1 3 d S TU P B .
C7 C 0.7111(7) 0.4706(6) 0.2628(6) 0.082(4) Uani 1 1 d . U . . .
H7 H 0.703146 0.439406 0.289076 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6920(7) 0.4684(7) 0.2019(7) 0.090(4) Uani 1 1 d . U . . .
H8 H 0.670602 0.435469 0.188347 0.108 Uiso 1 1 calc R U . . .
F8 F 0.7074(3) 0.7074(3) 0.2926(3) 0.070(3) Uani 1 3 d S TU P B .
C9 C 0.7044(6) 0.5125(6) 0.1645(7) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.692554 0.509929 0.124824 0.087 Uiso 1 1 calc R U . . .
C10 C 0.8921(8) 1.0468(7) 0.2781(9) 0.111(5) Uani 1 1 d . U . . .
H10A H 0.873973 1.065468 0.312197 0.167 Uiso 1 1 calc R U . . .
H10B H 0.885964 1.071297 0.243497 0.167 Uiso 1 1 calc R U . . .
H10C H 0.934186 1.042288 0.285096 0.167 Uiso 1 1 calc R U . . .
C11 C 0.7763(10) 0.4532(7) 0.3909(8) 0.116(6) Uani 1 1 d . U . . .
H11A H 0.738080 0.435232 0.398231 0.175 Uiso 1 1 calc R U . . .
H11B H 0.797667 0.456861 0.427880 0.175 Uiso 1 1 calc R U . . .
H11C H 0.798673 0.428654 0.363842 0.175 Uiso 1 1 calc R U . . .
C13 C 0.8654(8) 0.9235(7) 0.4420(7) 0.097(4) Uani 1 1 d . U . . .
H13 H 0.865790 0.941286 0.479497 0.117 Uiso 1 1 calc R U . . .
C12 C 0.8684(6) 0.8615(6) 0.4353(6) 0.077(3) Uani 1 1 d . U . . .
H12 H 0.873973 0.837913 0.469033 0.092 Uiso 1 1 calc R U . . .
C15 C 0.8580(6) 0.9292(6) 0.3359(6) 0.071(3) Uani 1 1 d . U . . .
C14 C 0.8620(8) 0.9564(7) 0.3915(8) 0.099(4) Uani 1 1 d . U . . .
H14 H 0.862213 0.997909 0.394089 0.119 Uiso 1 1 calc R U . . .
C16 C 0.8925(7) 0.5428(6) 0.3601(8) 0.098(4) Uani 1 1 d . U . . .
H16 H 0.896026 0.501471 0.358440 0.117 Uiso 1 1 calc R U . . .
C17 C 0.7095(8) 0.5690(8) 0.3975(8) 0.106(5) Uani 1 1 d D U . . .
H17A H 0.702135 0.607501 0.379177 0.127 Uiso 1 1 calc R U . . .
H17B H 0.672329 0.546899 0.399847 0.127 Uiso 1 1 calc R U . . .
C18 C 0.8582(5) 0.8708(5) 0.3357(6) 0.066(3) Uani 1 1 d . U . . .
H18 H 0.854037 0.851753 0.299009 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7038(6) 1.0316(6) 0.1922(7) 0.081(4) Uani 1 1 d . U . . .
H19 H 0.690219 1.064924 0.171529 0.098 Uiso 1 1 calc R U . . .
C20 C 0.7793(6) 0.9798(5) 0.2427(6) 0.072(3) Uani 1 1 d . U . . .
C21 C 0.7609(6) 1.0292(6) 0.2096(7) 0.081(4) Uani 1 1 d . U . . .
H21 H 0.787500 1.059657 0.199921 0.098 Uiso 1 1 calc R U . . .
C22 C 0.6662(6) 0.9873(6) 0.2039(6) 0.074(3) Uani 1 1 d . U . . .
H22 H 0.627027 0.989730 0.190213 0.089 Uiso 1 1 calc R U . . .
C24 C 0.7377(5) 0.9373(5) 0.2516(5) 0.060(3) Uani 1 1 d . U . . .
H24 H 0.749917 0.903108 0.271778 0.073 Uiso 1 1 calc R U . . .
C2A C 0.7377(15) 0.5755(18) 0.4574(8) 0.284(18) Uani 1 1 d D U . . .
H2AA H 0.709208 0.591750 0.484970 0.426 Uiso 1 1 calc R U . . .
H2AB H 0.771404 0.601880 0.454531 0.426 Uiso 1 1 calc R U . . .
H2AC H 0.750791 0.537144 0.471317 0.426 Uiso 1 1 calc R U . . .
C3B C 0.9062(19) 0.9359(17) 0.2150(14) 0.090(8) Uani 0.45(3) 1 d D U P A 3
H3B1 H 0.945895 0.933388 0.232032 0.107 Uiso 0.45(3) 1 calc R U P A 3
H3B2 H 0.892110 0.895551 0.207767 0.107 Uiso 0.45(3) 1 calc R U P A 3
C1B C 0.9087(16) 0.9696(17) 0.1567(13) 0.099(12) Uani 0.45(3) 1 d D U P A 3
H1B1 H 0.881714 0.951713 0.128678 0.149 Uiso 0.45(3) 1 calc R U P A 3
H1B2 H 0.948581 0.968186 0.141123 0.149 Uiso 0.45(3) 1 calc R U P A 3
H1B3 H 0.897412 1.010416 0.163390 0.149 Uiso 0.45(3) 1 calc R U P A 3
C3A C 0.8933(16) 0.9248(17) 0.2066(15) 0.087(8) Uani 0.55(3) 1 d . U P A 4
H3A1 H 0.875951 0.885137 0.206499 0.105 Uiso 0.55(3) 1 calc R U P A 4
H3A2 H 0.887324 0.942542 0.167533 0.105 Uiso 0.55(3) 1 calc R U P A 4
C1A C 0.9588(16) 0.9216(19) 0.2209(18) 0.133(12) Uani 0.55(3) 1 d . U P A 4
H1A1 H 0.964238 0.901771 0.258563 0.199 Uiso 0.55(3) 1 calc R U P A 4
H1A2 H 0.974913 0.961233 0.223240 0.199 Uiso 0.55(3) 1 calc R U P A 4
H1A3 H 0.979143 0.899677 0.190219 0.199 Uiso 0.55(3) 1 calc R U P A 4
F6 F 0.7970(6) 0.7521(9) 0.2999(6) 0.141(10) Uani 0.68(2) 1 d . U P B 1
F6A F 0.7513(12) 0.8045(10) 0.3066(9) 0.076(9) Uani 0.32(2) 1 d . U P B 2
B1Z B 0.646(3) 1.354(3) 0.354(3) 0.160(19) Uani 0.18(2) 3 d DS TU P . 1
F2Z F 0.596(3) 1.323(3) 0.373(4) 0.19(2) Uani 0.18(2) 1 d D U P . 1
F1Z F 0.682(3) 1.318(3) 0.318(3) 0.149(19) Uani 0.18(2) 3 d DS TU P . 1
B1Y B 0.8175(14) 1.1825(14) 0.1825(14) 0.21(3) Uani 0.51(2) 3 d DS TU P . 2
F1Y F 0.8534(14) 1.1466(14) 0.1466(14) 0.25(2) Uani 0.51(2) 3 d DS TU P . 2
F2Y F 0.8314(13) 1.1755(14) 0.2427(11) 0.219(19) Uani 0.51(2) 1 d D U P . 2
F1X F 0.6481(13) 1.3519(13) 0.3519(13) 0.167(17) Uani 0.35(2) 3 d DS TU P C 3
B1X B 0.6840(13) 1.3160(13) 0.3160(13) 0.150(18) Uani 0.35(2) 3 d DS TU P C 3
F2X F 0.6689(12) 1.2558(10) 0.3213(13) 0.133(13) Uani 0.35(2) 1 d D U P C 3
Si4 Si 1.000000 0.7499(2) 0.500000 0.0714(13) Uani 1 2 d S TU P . .
F1 F 0.9536(7) 0.7794(10) 0.5439(6) 0.213(7) Uani 1 1 d . U . . .
F3 F 0.9701(6) 0.6947(8) 0.5290(7) 0.209(7) Uani 1 1 d . 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 N3 1.993(10) . ?
Cu1 N1 1.997(10) . ?
Cu1 N4 2.017(10) 11_566 ?
Cu1 N2 2.029(11) 8_656 ?
Cu1 F4 2.343(7) . ?
C1 C16 1.38(2) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9500 . ?
N1 C2 1.341(16) . ?
N1 C3 1.353(16) . ?
Si2 C3B 1.81(3) . ?
Si2 C15 1.878(14) . ?
Si2 C20 1.880(14) . ?
Si2 C10 1.903(15) . ?
Si2 C3A 1.91(3) . ?
N2 C5 1.320(16) . ?
N2 C9 1.355(16) . ?
C2 H2 0.9500 . ?
Si3 F6 1.569(9) 11_566 ?
Si3 F6 1.569(9) 8_656 ?
Si3 F6 1.570(9) . ?
Si3 F7 1.676(13) . ?
Si3 F8 1.686(13) . ?
Si3 F6A 1.796(19) . ?
Si3 F6A 1.796(19) 8_656 ?
Si3 F6A 1.796(19) 11_566 ?
N3 C12 1.307(16) . ?
N3 C18 1.373(16) . ?
C3 C4 1.385(17) . ?
C3 H3 0.9500 . ?
C4 C16 1.46(2) . ?
C4 Si1 1.836(14) . ?
Si1 C17 1.832(18) . ?
Si1 C6 1.865(14) . ?
Si1 C11 1.883(16) . ?
F4 Si4 1.705(6) . ?
N4 C24 1.301(16) . ?
N4 C22 1.365(16) . ?
C6 C7 1.377(17) . ?
C6 C5 1.387(16) . ?
C5 H5 0.9500 . ?
C7 C8 1.46(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.38(2) . ?
C13 C12 1.43(2) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C15 C18 1.336(18) . ?
C15 C14 1.42(2) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C17 C2A 1.522(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C19 C22 1.356(19) . ?
C19 C21 1.365(19) . ?
C19 H19 0.9500 . ?
C20 C24 1.374(16) . ?
C20 C21 1.424(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3B C1B 1.540(14) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C3A C1A 1.54(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
B1Z F1Z 1.424(15) . ?
B1Z F2Z 1.429(14) 10_766 ?
B1Z F2Z 1.429(14) . ?
B1Z F2Z 1.429(14) 7_674 ?
B1Y F2Y 1.420(14) 7_674 ?
B1Y F2Y 1.421(14) . ?
B1Y F2Y 1.421(14) 10_766 ?
B1Y F1Y 1.423(15) . ?
F1X B1X 1.424(15) . ?
B1X F2X 1.423(14) 7_674 ?
B1X F2X 1.423(14) 10_766 ?
B1X F2X 1.423(14) . ?
Si4 F3 1.581(15) . ?
Si4 F3 1.581(15) 3_756 ?
Si4 F1 1.610(16) 3_756 ?
Si4 F1 1.610(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 178.1(4) . . ?
N3 Cu1 N4 89.8(4) . 11_566 ?
N1 Cu1 N4 90.3(4) . 11_566 ?
N3 Cu1 N2 91.0(4) . 8_656 ?
N1 Cu1 N2 89.1(4) . 8_656 ?
N4 Cu1 N2 174.1(4) 11_566 8_656 ?
N3 Cu1 F4 90.9(4) . . ?
N1 Cu1 F4 91.0(4) . . ?
N4 Cu1 F4 87.1(4) 11_566 . ?
N2 Cu1 F4 87.0(4) 8_656 . ?
C16 C1 C2 117.7(15) . . ?
C16 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
C2 N1 C3 117.4(10) . . ?
C2 N1 Cu1 121.9(9) . . ?
C3 N1 Cu1 119.8(8) . . ?
C3B Si2 C15 108.0(12) . . ?
C3B Si2 C20 116.6(17) . . ?
C15 Si2 C20 107.0(6) . . ?
C3B Si2 C10 104.7(16) . . ?
C15 Si2 C10 110.0(8) . . ?
C20 Si2 C10 110.6(7) . . ?
C15 Si2 C3A 107.9(13) . . ?
C20 Si2 C3A 105.0(13) . . ?
C10 Si2 C3A 115.9(14) . . ?
C5 N2 C9 118.8(11) . . ?
C5 N2 Cu1 123.2(8) . 11_566 ?
C9 N2 Cu1 118.0(9) . 11_566 ?
N1 C2 C1 123.0(13) . . ?
N1 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
F6 Si3 F6 119.996(11) 11_566 8_656 ?
F6 Si3 F6 119.996(11) 11_566 . ?
F6 Si3 F6 119.995(11) 8_656 . ?
F6 Si3 F7 90.4(5) 11_566 . ?
F6 Si3 F7 90.4(5) 8_656 . ?
F6 Si3 F7 90.4(5) . . ?
F6 Si3 F8 89.6(5) 11_566 . ?
F6 Si3 F8 89.6(5) 8_656 . ?
F6 Si3 F8 89.6(5) . . ?
F7 Si3 F8 180.0(3) . . ?
F7 Si3 F6A 90.3(7) . . ?
F8 Si3 F6A 89.7(7) . . ?
F6 Si3 F6A 63.8(10) 11_566 8_656 ?
F6 Si3 F6A 56.2(10) 8_656 8_656 ?
F6 Si3 F6A 176.1(10) . 8_656 ?
F7 Si3 F6A 90.3(7) . 8_656 ?
F8 Si3 F6A 89.7(7) . 8_656 ?
F6A Si3 F6A 119.997(14) . 8_656 ?
F6 Si3 F6A 56.2(10) 11_566 11_566 ?
F6 Si3 F6A 176.1(10) 8_656 11_566 ?
F6 Si3 F6A 63.8(10) . 11_566 ?
F7 Si3 F6A 90.3(7) . 11_566 ?
F8 Si3 F6A 89.7(7) . 11_566 ?
F6A Si3 F6A 119.997(14) . 11_566 ?
F6A Si3 F6A 119.997(14) 8_656 11_566 ?
C12 N3 C18 118.1(10) . . ?
C12 N3 Cu1 121.8(9) . . ?
C18 N3 Cu1 119.7(8) . . ?
N1 C3 C4 126.6(12) . . ?
N1 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
C3 C4 C16 113.2(12) . . ?
C3 C4 Si1 122.0(11) . . ?
C16 C4 Si1 124.8(10) . . ?
C4 Si1 C17 109.3(7) . . ?
C4 Si1 C6 108.9(6) . . ?
C17 Si1 C6 108.1(7) . . ?
C4 Si1 C11 110.4(8) . . ?
C17 Si1 C11 111.0(10) . . ?
C6 Si1 C11 109.2(7) . . ?
Si4 F4 Cu1 179.5(6) . . ?
C24 N4 C22 117.1(11) . . ?
C24 N4 Cu1 123.7(8) . 8_656 ?
C22 N4 Cu1 119.1(9) . 8_656 ?
C7 C6 C5 116.9(12) . . ?
C7 C6 Si1 120.7(10) . . ?
C5 C6 Si1 122.4(9) . . ?
N2 C5 C6 125.8(11) . . ?
N2 C5 H5 117.1 . . ?
C6 C5 H5 117.1 . . ?
C6 C7 C8 117.3(13) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C9 C8 C7 120.9(13) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 N2 120.2(13) . . ?
C8 C9 H9 119.9 . . ?
N2 C9 H9 119.9 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 C12 117.1(15) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
N3 C12 C13 122.3(13) . . ?
N3 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C18 C15 C14 116.1(13) . . ?
C18 C15 Si2 121.3(11) . . ?
C14 C15 Si2 122.4(10) . . ?
C13 C14 C15 120.9(13) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C1 C16 C4 121.6(13) . . ?
C1 C16 H16 119.2 . . ?
C4 C16 H16 119.2 . . ?
C2A C17 Si1 101.4(12) . . ?
C2A C17 H17A 111.5 . . ?
Si1 C17 H17A 111.5 . . ?
C2A C17 H17B 111.5 . . ?
Si1 C17 H17B 111.5 . . ?
H17A C17 H17B 109.3 . . ?
C15 C18 N3 125.3(12) . . ?
C15 C18 H18 117.3 . . ?
N3 C18 H18 117.3 . . ?
C22 C19 C21 121.4(12) . . ?
C22 C19 H19 119.3 . . ?
C21 C19 H19 119.3 . . ?
C24 C20 C21 115.9(12) . . ?
C24 C20 Si2 123.5(9) . . ?
C21 C20 Si2 120.4(10) . . ?
C19 C21 C20 117.9(12) . . ?
C19 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C19 C22 N4 121.3(13) . . ?
C19 C22 H22 119.3 . . ?
N4 C22 H22 119.3 . . ?
N4 C24 C20 126.3(11) . . ?
N4 C24 H24 116.8 . . ?
C20 C24 H24 116.8 . . ?
C17 C2A H2AA 109.5 . . ?
C17 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C17 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1B C3B Si2 110(2) . . ?
C1B C3B H3B1 109.6 . . ?
Si2 C3B H3B1 109.6 . . ?
C1B C3B H3B2 109.6 . . ?
Si2 C3B H3B2 109.6 . . ?
H3B1 C3B H3B2 108.1 . . ?
C3B C1B H1B1 109.5 . . ?
C3B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C3B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1A C3A Si2 107(3) . . ?
C1A C3A H3A1 110.4 . . ?
Si2 C3A H3A1 110.4 . . ?
C1A C3A H3A2 110.4 . . ?
Si2 C3A H3A2 110.4 . . ?
H3A1 C3A H3A2 108.6 . . ?
C3A C1A H1A1 109.5 . . ?
C3A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
F1Z B1Z F2Z 110.7(18) . 10_766 ?
F1Z B1Z F2Z 110.7(18) . . ?
F2Z B1Z F2Z 108.2(19) 10_766 . ?
F1Z B1Z F2Z 110.7(18) . 7_674 ?
F2Z B1Z F2Z 108.2(19) 10_766 7_674 ?
F2Z B1Z F2Z 108.2(19) . 7_674 ?
F2Y B1Y F2Y 107.5(18) 7_674 . ?
F2Y B1Y F2Y 107.5(18) 7_674 10_766 ?
F2Y B1Y F2Y 107.5(18) . 10_766 ?
F2Y B1Y F1Y 111.3(16) 7_674 . ?
F2Y B1Y F1Y 111.3(16) . . ?
F2Y B1Y F1Y 111.3(16) 10_766 . ?
F2X B1X F2X 107.3(17) 7_674 10_766 ?
F2X B1X F2X 107.3(17) 7_674 . ?
F2X B1X F2X 107.3(17) 10_766 . ?
F2X B1X F1X 111.6(16) 7_674 . ?
F2X B1X F1X 111.6(16) 10_766 . ?
F2X B1X F1X 111.6(16) . . ?
F3 Si4 F3 74.1(16) . 3_756 ?
F3 Si4 F1 151.9(13) . 3_756 ?
F3 Si4 F1 77.8(11) 3_756 3_756 ?
F3 Si4 F1 77.8(11) . . ?
F3 Si4 F1 151.9(13) 3_756 . ?
F1 Si4 F1 130.3(17) 3_756 . ?
F3 Si4 F4 89.3(5) . . ?
F3 Si4 F4 90.3(5) 3_756 . ?
F1 Si4 F4 91.5(5) 3_756 . ?
F1 Si4 F4 88.7(5) . . ?
F3 Si4 F4 90.3(5) . 3_756 ?
F3 Si4 F4 89.3(5) 3_756 3_756 ?
F1 Si4 F4 88.7(5) 3_756 3_756 ?
F1 Si4 F4 91.5(5) . 3_756 ?
F4 Si4 F4 179.5(7) . 3_756 ?

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
C3 N1 C2 C1 6(2) . . . . ?
Cu1 N1 C2 C1 176.2(13) . . . . ?
C16 C1 C2 N1 -7(3) . . . . ?
C2 N1 C3 C4 -0.5(19) . . . . ?
Cu1 N1 C3 C4 -170.5(11) . . . . ?
N1 C3 C4 C16 -4(2) . . . . ?
N1 C3 C4 Si1 176.2(10) . . . . ?
C3 C4 Si1 C17 -32.5(14) . . . . ?
C16 C4 Si1 C17 147.5(14) . . . . ?
C3 C4 Si1 C6 85.3(12) . . . . ?
C16 C4 Si1 C6 -94.7(14) . . . . ?
C3 C4 Si1 C11 -154.8(12) . . . . ?
C16 C4 Si1 C11 25.2(16) . . . . ?
C4 Si1 C6 C7 147.4(11) . . . . ?
C17 Si1 C6 C7 -94.0(13) . . . . ?
C11 Si1 C6 C7 26.8(14) . . . . ?
C4 Si1 C6 C5 -33.6(13) . . . . ?
C17 Si1 C6 C5 85.0(13) . . . . ?
C11 Si1 C6 C5 -154.2(13) . . . . ?
C9 N2 C5 C6 -1.3(19) . . . . ?
Cu1 N2 C5 C6 179.6(10) 11_566 . . . ?
C7 C6 C5 N2 1(2) . . . . ?
Si1 C6 C5 N2 -178.1(10) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
Si1 C6 C7 C8 178.3(12) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C8 C9 N2 -2(2) . . . . ?
C5 N2 C9 C8 1.6(19) . . . . ?
Cu1 N2 C9 C8 -179.3(12) 11_566 . . . ?
C18 N3 C12 C13 3(2) . . . . ?
Cu1 N3 C12 C13 174.8(12) . . . . ?
C14 C13 C12 N3 -5(3) . . . . ?
C3B Si2 C15 C18 -40(2) . . . . ?
C20 Si2 C15 C18 86.1(12) . . . . ?
C10 Si2 C15 C18 -153.8(12) . . . . ?
C3A Si2 C15 C18 -26.5(18) . . . . ?
C3B Si2 C15 C14 136(2) . . . . ?
C20 Si2 C15 C14 -98.2(13) . . . . ?
C10 Si2 C15 C14 21.9(15) . . . . ?
C3A Si2 C15 C14 149.2(17) . . . . ?
C12 C13 C14 C15 4(3) . . . . ?
C18 C15 C14 C13 0(2) . . . . ?
Si2 C15 C14 C13 -176.2(14) . . . . ?
C2 C1 C16 C4 2(3) . . . . ?
C3 C4 C16 C1 3(2) . . . . ?
Si1 C4 C16 C1 -177.2(14) . . . . ?
C4 Si1 C17 C2A -58(2) . . . . ?
C6 Si1 C17 C2A -176(2) . . . . ?
C11 Si1 C17 C2A 64(2) . . . . ?
C14 C15 C18 N3 -2(2) . . . . ?
Si2 C15 C18 N3 173.6(9) . . . . ?
C12 N3 C18 C15 1.3(19) . . . . ?
Cu1 N3 C18 C15 -171.1(11) . . . . ?
C3B Si2 C20 C24 86.0(18) . . . . ?
C15 Si2 C20 C24 -34.9(14) . . . . ?
C10 Si2 C20 C24 -154.6(13) . . . . ?
C3A Si2 C20 C24 79.7(17) . . . . ?
C3B Si2 C20 C21 -88.3(18) . . . . ?
C15 Si2 C20 C21 150.9(11) . . . . ?
C10 Si2 C20 C21 31.2(14) . . . . ?
C3A Si2 C20 C21 -94.6(17) . . . . ?
C22 C19 C21 C20 -3(2) . . . . ?
C24 C20 C21 C19 3(2) . . . . ?
Si2 C20 C21 C19 177.7(12) . . . . ?
C21 C19 C22 N4 2(2) . . . . ?
C24 N4 C22 C19 -1.7(19) . . . . ?
Cu1 N4 C22 C19 -179.4(11) 8_656 . . . ?
C22 N4 C24 C20 2.5(19) . . . . ?
Cu1 N4 C24 C20 -179.9(11) 8_656 . . . ?
C21 C20 C24 N4 -3(2) . . . . ?
Si2 C20 C24 N4 -177.7(10) . . . . ?
C15 Si2 C3B C1B -179(3) . . . . ?
C20 Si2 C3B C1B 61(3) . . . . ?
C10 Si2 C3B C1B -62(3) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.092




























