#------------------------------------------------------------------------------
#$Date: 2022-09-06 04:19:09 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245441.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245441
loop_
_publ_author_name
'Kim, Dongwon'
'Han, Jihun'
'Jung, Ok-Sang'
'Lee, Young-A.'
_publ_section_title
;
 Insight into systematic formation of hexafluorosilicate during
 crystallization via self-assembly in a glass vessel
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              25118
_journal_page_last               25122
_journal_paper_doi               10.1039/D2RA04270C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C216 H168 Cu3 F18 N24 O36 Si3'
_chemical_formula_weight         4292.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   38.961(8)
_cell_length_b                   21.921(4)
_cell_length_c                   23.987(5)
_cell_measurement_reflns_used    140893
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      33.974
_cell_measurement_theta_min      0.435
_cell_volume                     18304(8)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.760
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60235
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        27.129
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_min         1.206
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.779
_exptl_crystal_description       block
_exptl_crystal_F_000             4422
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.020
_refine_ls_abs_structure_details
;
 Flack x determined using 4602 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         32740
_refine_ls_number_restraints     1567
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                13318
_reflns_number_total             32740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra04270c2.cif
_cod_data_source_block           CuSiF6_L1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7245441
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.989
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.49047(3) 0.500000 0.0891(3) Uani 1 2 d S TU P . .
O1 O 0.39195(14) 0.1353(2) 0.7631(3) 0.189(2) Uani 1 1 d . U . . .
C1 C 0.6941(2) 0.7376(3) 0.8978(4) 0.130(2) Uani 1 1 d . U . . .
Cu2 Cu 0.50264(2) 0.51084(3) 0.83354(3) 0.0945(2) Uani 1 1 d . U . . .
Si1 Si 0.500000 0.52381(12) 1.000000 0.1011(7) Uani 1 2 d S TU P . .
F1 F 0.5425(3) 0.4951(8) 1.0296(3) 0.141(5) Uani 0.584(16) 1 d . U P A 1
F2 F 0.5170(4) 0.5934(4) 1.0133(4) 0.134(4) Uani 0.584(16) 1 d . U P A 1
F1N F 0.5201(5) 0.4531(6) 1.0199(5) 0.123(5) Uani 0.416(16) 1 d . U P A 2
F2N F 0.5424(4) 0.5618(10) 1.0331(6) 0.143(6) Uani 0.416(16) 1 d . U P A 2
F3 F 0.50064(7) 0.52346(14) 0.92965(12) 0.1105(9) Uani 1 1 d . U . . .
Si2 Si 0.50278(4) 0.49636(8) 0.66781(7) 0.0932(4) Uani 1 1 d . U . . .
F4 F 0.50446(8) 0.50145(13) 0.73943(12) 0.1098(8) Uani 1 1 d . U . . .
F5 F 0.50062(7) 0.49079(13) 0.59706(12) 0.1091(8) Uani 1 1 d . U . . .
N2 N 0.56068(11) 0.5196(2) 0.8798(2) 0.1040(13) Uani 1 1 d . U . . .
C2 C 0.70249(17) 0.7312(3) 0.8482(4) 0.128(2) Uani 1 1 d . U . . .
H2 H 0.723963 0.707848 0.853437 0.154 Uiso 1 1 calc R U . . .
O3 O 0.25439(14) 0.3183(2) 0.6139(2) 0.1389(15) Uani 1 1 d . U . . .
C3 C 0.68019(18) 0.7581(3) 0.7905(4) 0.1171(18) Uani 1 1 d . U . . .
C4 C 0.64989(16) 0.7973(2) 0.7828(3) 0.1189(18) Uani 1 1 d . U . . .
H4 H 0.635388 0.817582 0.744795 0.143 Uiso 1 1 calc R U . . .
O4 O 0.48838(13) 0.19731(19) 0.8161(3) 0.1486(15) Uani 1 1 d . U . . .
N4 N 0.50708(12) 0.4188(2) 0.8439(2) 0.1020(13) Uani 1 1 d . U . . .
O5 O 0.51026(17) 0.2085(2) 0.9220(3) 0.199(2) Uani 1 1 d . U . . .
N5 N 0.44484(11) 0.5018(2) 0.7940(2) 0.0966(12) Uani 1 1 d . U . . .
C5 C 0.64207(16) 0.8052(3) 0.8350(4) 0.1125(17) Uani 1 1 d . U . . .
O6 O 0.34683(12) 0.29206(18) 0.3976(2) 0.1388(14) Uani 1 1 d . U . . .
N6 N 0.46017(12) 0.42432(18) 0.4685(2) 0.1021(12) Uani 1 1 d . U . . .
C6 C 0.66395(17) 0.7781(3) 0.8932(3) 0.1226(19) Uani 1 1 d . U . . .
H6 H 0.659120 0.785875 0.927535 0.147 Uiso 1 1 calc R U . . .
O7 O 0.38328(14) 0.2432(2) 0.3621(3) 0.192(2) Uani 1 1 d . U . . .
N7 N 0.43025(16) 0.1505(2) 0.7132(3) 0.1406(17) Uani 1 1 d . U . . .
H7Q H 0.433710 0.170984 0.685049 0.169 Uiso 1 1 calc R U . . .
C7 C 0.57646(17) 0.5577(3) 0.9309(3) 0.1142(17) Uani 1 1 d . U . . .
H7 H 0.559898 0.578178 0.943503 0.137 Uiso 1 1 calc R U . . .
O8 O 0.31323(10) 0.44638(17) 0.74795(19) 0.1274(12) Uani 1 1 d . U . . .
N8 N 0.30111(16) 0.2608(3) 0.4539(4) 0.1376(19) Uani 1 1 d . U . . .
H8Q H 0.299859 0.296139 0.469328 0.165 Uiso 1 1 calc R U . . .
C8 C 0.61355(18) 0.5665(3) 0.9628(3) 0.1220(19) Uani 1 1 d . U . . .
H8 H 0.623174 0.592766 0.997452 0.146 Uiso 1 1 calc R U . . .
O9 O 0.30395(14) 0.4803(4) 0.6578(3) 0.255(4) Uani 1 1 d . U . . .
N9 N 0.29881(13) 0.3245(2) 0.7156(3) 0.1186(15) Uani 1 1 d . U . . .
H9 H 0.322005 0.316565 0.743971 0.142 Uiso 1 1 calc R U . . .
C9 C 0.63829(17) 0.5372(3) 0.9451(3) 0.1240(19) Uani 1 1 d . U . . .
C10 C 0.62349(18) 0.4976(3) 0.8960(3) 0.139(2) Uani 1 1 d . U . . .
H10 H 0.639774 0.474566 0.884802 0.167 Uiso 1 1 calc R U . . .
O10 O 0.68593(10) 0.8024(2) 0.7053(2) 0.1322(13) Uani 1 1 d . U . . .
N10 N 0.70765(13) 0.7067(2) 0.7324(3) 0.1409(18) Uani 1 1 d . U . . .
H10A H 0.707838 0.673598 0.752548 0.169 Uiso 1 1 calc R U . . .
C11 C 0.58307(17) 0.4919(3) 0.8624(3) 0.1198(18) Uani 1 1 d . U . . .
H11 H 0.572499 0.467215 0.826595 0.144 Uiso 1 1 calc R U . . .
O11 O 0.75189(14) 0.6956(2) 0.9678(3) 0.204(2) Uani 1 1 d . U . . .
N11 N 0.57817(14) 0.85109(19) 0.7715(2) 0.1123(13) Uani 1 1 d . U . . .
H11A H 0.575754 0.823944 0.743494 0.135 Uiso 1 1 calc R U . . .
O13 O 0.66265(15) 0.6703(2) 0.6103(3) 0.1554(18) Uani 1 1 d . U . . .
O12 O 0.61297(13) 0.8825(2) 0.8733(2) 0.1512(17) Uani 1 1 d . U . . .
C12 C 0.49913(17) 0.7966(3) 0.8166(3) 0.127(2) Uani 1 1 d . U . . .
N12 N 0.70732(15) 0.7034(3) 1.0004(3) 0.1421(18) Uani 1 1 d . U . . .
H12 H 0.683714 0.713350 0.990867 0.171 Uiso 1 1 calc R U . . .
O14 O 0.62709(17) 0.7233(3) 0.5277(3) 0.220(3) Uani 1 1 d . U . . .
O16 O 0.68956(11) 0.5880(2) 1.0208(2) 0.1479(15) Uani 1 1 d . U . . .
O15 O 0.70317(14) 0.5208(3) 0.9658(3) 0.268(4) Uani 1 1 d . U . . .
O17 O 0.51514(9) 0.81843(14) 0.77972(17) 0.1100(10) Uani 1 1 d . U . . .
C18 C 0.51995(17) 0.3945(3) 0.9022(3) 0.1261(19) Uani 1 1 d . U . . .
H18 H 0.529291 0.420993 0.936634 0.151 Uiso 1 1 calc R U . . .
O18 O 0.48525(16) 0.8264(2) 0.8420(3) 0.177(2) Uani 1 1 d . U . . .
C19 C 0.51980(18) 0.3347(3) 0.9122(3) 0.1257(19) Uani 1 1 d . U . . .
H19 H 0.528719 0.318982 0.952832 0.151 Uiso 1 1 calc R U . . .
O19 O 0.32188(16) 0.1640(3) 0.4740(3) 0.198(2) Uani 1 1 d . U . . .
C109 C 0.2854(2) 0.2557(3) 0.3877(4) 0.149(2) Uani 1 1 d . U . . .
H109 H 0.269219 0.218612 0.374641 0.179 Uiso 1 1 calc R U . . .
C20 C 0.50629(18) 0.2972(3) 0.8617(4) 0.1233(18) Uani 1 1 d D U . . .
C21 C 0.49326(16) 0.3192(3) 0.7994(3) 0.1168(17) Uani 1 1 d . U . . .
H21 H 0.484482 0.293481 0.764408 0.140 Uiso 1 1 calc R U . . .
C23 C 0.42735(17) 0.4753(3) 0.8246(2) 0.1264(19) Uani 1 1 d . U . . .
H23 H 0.442868 0.462104 0.865647 0.152 Uiso 1 1 calc R U . . .
C22 C 0.49477(15) 0.3817(3) 0.7956(3) 0.1072(16) Uani 1 1 d . U . . .
H22 H 0.486439 0.399084 0.755822 0.129 Uiso 1 1 calc R U . . .
C24 C 0.38882(19) 0.4661(3) 0.8009(3) 0.129(2) Uani 1 1 d . U . . .
H24 H 0.378386 0.447500 0.825226 0.155 Uiso 1 1 calc R U . . .
C25 C 0.36584(16) 0.4841(3) 0.7420(3) 0.1150(17) Uani 1 1 d . U . . .
C26 C 0.38272(16) 0.5085(3) 0.7070(3) 0.1277(18) Uani 1 1 d . U . . .
H26 H 0.367915 0.517745 0.664512 0.153 Uiso 1 1 calc R U . . .
C27 C 0.42160(18) 0.5188(2) 0.7359(3) 0.1137(17) Uani 1 1 d . U . . .
H27 H 0.432496 0.539105 0.713148 0.136 Uiso 1 1 calc R U . . .
C29 C 0.40399(15) 0.3733(3) 0.4641(3) 0.1210(18) Uani 1 1 d . U . . .
H29 H 0.384750 0.368964 0.477292 0.145 Uiso 1 1 calc R U . . .
C28 C 0.43185(15) 0.4199(2) 0.4876(2) 0.1046(15) Uani 1 1 d . U . . .
H28 H 0.431053 0.448068 0.516517 0.126 Uiso 1 1 calc R U . . .
C30 C 0.40651(18) 0.3326(3) 0.4190(3) 0.1259(19) Uani 1 1 d . U . . .
C31 C 0.43635(19) 0.3379(3) 0.4031(3) 0.1310(19) Uani 1 1 d . U . . .
H31 H 0.439108 0.309301 0.376242 0.157 Uiso 1 1 calc R U . . .
C32 C 0.46160(17) 0.3845(3) 0.4265(3) 0.1131(17) Uani 1 1 d . U . . .
H32 H 0.480739 0.389360 0.413189 0.136 Uiso 1 1 calc R U . . .
C33 C 0.57295(12) 0.55459(14) 0.58573(17) 0.1029(15) Uani 1 1 d G U . . .
H33 H 0.574341 0.526159 0.616012 0.123 Uiso 1 1 calc R U . . .
C34 C 0.60276(9) 0.59576(19) 0.59910(17) 0.1207(18) Uani 1 1 d G U . . .
H34 H 0.624319 0.595171 0.638420 0.145 Uiso 1 1 calc R U . . .
C35 C 0.60071(11) 0.63780(15) 0.5543(2) 0.126(2) Uani 1 1 d G U . . .
C36 C 0.56883(14) 0.63867(14) 0.4962(2) 0.1243(19) Uani 1 1 d G U . . .
H36 H 0.567442 0.667098 0.465886 0.149 Uiso 1 1 calc R U . . .
C37 C 0.53902(10) 0.59750(17) 0.48280(15) 0.1106(16) Uani 1 1 d G U . . .
H37 H 0.517464 0.598087 0.443477 0.133 Uiso 1 1 calc R U . . .
N3 N 0.54108(9) 0.55546(13) 0.52758(19) 0.0952(12) Uani 1 1 d G U . . .
C39 C 0.3590(2) 0.1906(3) 0.6074(4) 0.134(2) Uani 1 1 d . U . . .
H39 H 0.374734 0.165686 0.596730 0.161 Uiso 1 1 calc R U . . .
C38 C 0.3156(2) 0.2512(3) 0.3613(4) 0.151(2) Uani 1 1 d . U . . .
H38 H 0.324820 0.208786 0.363090 0.181 Uiso 1 1 calc R U . . .
C40 C 0.36545(19) 0.1970(3) 0.6692(4) 0.136(2) Uani 1 1 d D U . . .
C41 C 0.3421(2) 0.2326(3) 0.6853(4) 0.1269(19) Uani 1 1 d . U . . .
H41 H 0.346383 0.234351 0.727061 0.152 Uiso 1 1 calc R U . . .
C42 C 0.3132(2) 0.2648(3) 0.6417(4) 0.119(2) Uani 1 1 d . U . . .
C43 C 0.30599(16) 0.2616(3) 0.5811(4) 0.122(2) Uani 1 1 d . U . . .
H43 H 0.286108 0.285587 0.551776 0.147 Uiso 1 1 calc R U . . .
C44 C 0.3270(2) 0.2238(3) 0.5603(5) 0.130(2) Uani 1 1 d . U . . .
C46 C 0.3976(2) 0.1581(3) 0.7184(4) 0.154(2) Uani 1 1 d D U . . .
C45 C 0.3173(2) 0.2156(4) 0.4934(5) 0.140(2) Uani 1 1 d . U . . .
C47 C 0.2864(2) 0.3054(3) 0.6551(5) 0.125(2) Uani 1 1 d . U . . .
C48 C 0.4586(2) 0.1105(3) 0.7519(4) 0.153(2) Uani 1 1 d D U . . .
H48 H 0.445809 0.071944 0.753537 0.184 Uiso 1 1 calc R U . . .
C49 C 0.4835(2) 0.1317(3) 0.8199(4) 0.162(3) Uani 1 1 d D U . . .
H49 H 0.471311 0.121803 0.847222 0.194 Uiso 1 1 calc R U . . .
C50 C 0.5223(2) 0.0987(3) 0.8408(4) 0.185(3) Uani 1 1 d D U . . .
H50A H 0.543722 0.124309 0.868711 0.222 Uiso 1 1 calc R U . . .
H50B H 0.522801 0.060112 0.861867 0.222 Uiso 1 1 calc R U . . .
C57 C 0.5019(2) 0.2289(3) 0.8710(5) 0.148(3) Uani 1 1 d D U . . .
C61 C 0.2953(2) 0.2742(3) 0.2947(4) 0.159(2) Uani 1 1 d . U . . .
H61A H 0.313255 0.293107 0.281390 0.190 Uiso 1 1 calc R U . . .
H61B H 0.280911 0.241773 0.265372 0.190 Uiso 1 1 calc R U . . .
C62 C 0.3786(2) 0.2841(4) 0.3929(4) 0.156(2) Uani 1 1 d . U . . .
C63 C 0.27199(16) 0.3585(3) 0.7311(3) 0.1193(18) Uani 1 1 d . U . . .
H63 H 0.245773 0.343384 0.703869 0.143 Uiso 1 1 calc R U . . .
C64 C 0.27170(15) 0.4276(3) 0.7246(3) 0.1306(19) Uani 1 1 d . U . . .
H64 H 0.255209 0.441589 0.681435 0.157 Uiso 1 1 calc R U . . .
C65 C 0.25882(18) 0.4512(3) 0.7703(3) 0.147(2) Uani 1 1 d . U . . .
H65A H 0.230998 0.457948 0.750299 0.177 Uiso 1 1 calc R U . . .
H65B H 0.271816 0.489571 0.788853 0.177 Uiso 1 1 calc R U . . .
C72 C 0.3242(2) 0.4688(3) 0.7084(4) 0.147(2) Uani 1 1 d . U . . .
C73 C 0.69253(17) 0.7563(4) 0.7401(4) 0.127(2) Uani 1 1 d . U . . .
C74 C 0.6101(2) 0.8507(3) 0.8309(4) 0.131(2) Uani 1 1 d . U . . .
C75 C 0.7203(2) 0.7128(4) 0.9591(5) 0.153(3) Uani 1 1 d . U . . .
C76 C 0.54971(16) 0.8979(2) 0.7586(3) 0.1123(17) Uani 1 1 d . U . . .
H76 H 0.563535 0.935822 0.778603 0.135 Uiso 1 1 calc R U . . .
C77 C 0.52022(16) 0.8855(2) 0.7840(3) 0.1130(16) Uani 1 1 d . U . . .
H77 H 0.528004 0.901893 0.826460 0.136 Uiso 1 1 calc R U . . .
C78 C 0.48406(17) 0.9162(3) 0.7333(3) 0.138(2) Uani 1 1 d . U . . .
H78A H 0.461133 0.892209 0.725479 0.166 Uiso 1 1 calc R U . . .
H78B H 0.480912 0.957226 0.746624 0.166 Uiso 1 1 calc R U . . .
C81 C 0.73117(18) 0.6768(3) 1.0618(4) 0.151(2) Uani 1 1 d . U . . .
H81 H 0.757783 0.691436 1.075542 0.181 Uiso 1 1 calc R U . . .
C84 C 0.7417(2) 0.5906(4) 1.1287(4) 0.175(3) Uani 1 1 d . U . . .
H84A H 0.730378 0.551659 1.131945 0.210 Uiso 1 1 calc R U . . .
H84B H 0.769625 0.587582 1.153602 0.210 Uiso 1 1 calc R U . . .
C85 C 0.73173(18) 0.6031(3) 1.0571(4) 0.157(2) Uani 1 1 d . U . . .
H85 H 0.749286 0.585283 1.041826 0.188 Uiso 1 1 calc R U . . .
C94 C 0.7244(2) 0.7080(3) 0.6890(5) 0.169(3) Uani 1 1 d . U . . .
H94 H 0.740307 0.745297 0.697597 0.203 Uiso 1 1 calc R U . . .
C95 C 0.6981(2) 0.7065(3) 0.6215(5) 0.168(3) Uani 1 1 d . U . . .
H95 H 0.690405 0.748830 0.606669 0.202 Uiso 1 1 calc R U . . .
C96 C 0.7165(2) 0.6783(4) 0.5846(5) 0.201(3) Uani 1 1 d . U . . .
H96A H 0.729175 0.708750 0.570213 0.242 Uiso 1 1 calc R U . . .
H96B H 0.698179 0.654666 0.549056 0.242 Uiso 1 1 calc R U . . .
C104 C 0.6819(2) 0.5467(4) 0.9784(4) 0.159(3) Uani 1 1 d . U . . .
C101 C 0.6321(3) 0.6784(4) 0.5623(5) 0.148(3) Uani 1 1 d . U . . .
C97 C 0.74520(17) 0.6379(3) 0.6357(4) 0.218(4) Uani 1 1 d G U . . .
C93 C 0.74917(17) 0.6552(2) 0.6940(5) 0.215(4) Uani 1 1 d G U . . .
C105 C 0.7759(2) 0.6261(3) 0.7473(3) 0.224(4) Uani 1 1 d G U . . .
H105 H 0.778573 0.637895 0.786790 0.269 Uiso 1 1 calc R U . . .
C106 C 0.79863(17) 0.5797(3) 0.7424(4) 0.282(5) Uani 1 1 d G U . . .
H106 H 0.816693 0.559978 0.778477 0.339 Uiso 1 1 calc R U . . .
C100 C 0.79466(19) 0.5623(2) 0.6841(5) 0.268(6) Uani 1 1 d G U . . .
H100 H 0.810034 0.530839 0.680707 0.322 Uiso 1 1 calc R U . . .
C107 C 0.7679(2) 0.5914(4) 0.6307(3) 0.268(5) Uani 1 1 d G U . . .
H107 H 0.765256 0.579616 0.591249 0.321 Uiso 1 1 calc R U . . .
C82 C 0.72017(16) 0.6896(4) 1.1153(3) 0.163(3) Uani 1 1 d G U . . .
C83 C 0.72728(15) 0.6385(3) 1.1533(4) 0.182(3) Uani 1 1 d G U . . .
C103 C 0.71919(17) 0.6399(3) 1.2041(3) 0.195(4) Uani 1 1 d G U . . .
H103 H 0.723994 0.605330 1.229748 0.234 Uiso 1 1 calc R U . . .
C92 C 0.70399(17) 0.6923(5) 1.2170(3) 0.218(4) Uani 1 1 d G U . . .
H92 H 0.698520 0.693230 1.251364 0.262 Uiso 1 1 calc R U . . .
C89 C 0.69689(16) 0.7434(3) 1.1791(4) 0.224(4) Uani 1 1 d G U . . .
H89 H 0.686608 0.778851 1.187775 0.269 Uiso 1 1 calc R U . . .
C91 C 0.70498(16) 0.7420(3) 1.1282(3) 0.206(4) Uani 1 1 d G U . . .
H91 H 0.700170 0.776574 1.102570 0.247 Uiso 1 1 calc R U . . .
C79 C 0.48918(18) 0.9196(3) 0.6781(3) 0.157(2) Uani 1 1 d G U . . .
C80 C 0.52772(16) 0.9104(2) 0.6937(2) 0.143(2) Uani 1 1 d G U . . .
C90 C 0.54047(14) 0.9162(3) 0.6483(3) 0.184(3) Uani 1 1 d G U . . .
H90 H 0.566535 0.909907 0.658798 0.221 Uiso 1 1 calc R U . . .
C88 C 0.5147(2) 0.9312(3) 0.5874(3) 0.232(4) Uani 1 1 d G U . . .
H88 H 0.523316 0.935124 0.556770 0.279 Uiso 1 1 calc R U . . .
C87 C 0.4762(2) 0.9404(3) 0.5719(2) 0.239(4) Uani 1 1 d G U . . .
H87 H 0.458715 0.950612 0.530758 0.287 Uiso 1 1 calc R U . . .
C86 C 0.46339(12) 0.9346(3) 0.6173(4) 0.225(4) Uani 1 1 d G U . . .
H86 H 0.437332 0.940883 0.606775 0.269 Uiso 1 1 calc R U . . .
C51 C 0.5236(2) 0.0883(2) 0.7828(3) 0.179(3) Uani 1 1 d G U . . .
C52 C 0.48788(17) 0.09539(19) 0.7317(4) 0.160(3) Uani 1 1 d G U . . .
C53 C 0.48412(15) 0.0888(2) 0.6716(3) 0.185(3) Uani 1 1 d G U . . .
H53 H 0.459945 0.093635 0.637015 0.222 Uiso 1 1 calc R U . . .
C54 C 0.5161(2) 0.0752(3) 0.6625(3) 0.229(4) Uani 1 1 d G U . . .
H54 H 0.513552 0.070715 0.621858 0.275 Uiso 1 1 calc R U . . .
C55 C 0.55184(17) 0.0680(2) 0.7136(4) 0.220(4) Uani 1 1 d G U . . .
H55 H 0.573465 0.058799 0.707480 0.265 Uiso 1 1 calc R U . . .
C56 C 0.55560(15) 0.0746(2) 0.7737(3) 0.212(4) Uani 1 1 d G U . . .
H56 H 0.579770 0.069802 0.808260 0.255 Uiso 1 1 calc R U . . .
C66 C 0.26990(12) 0.4016(2) 0.8190(3) 0.141(2) Uani 1 1 d G U . . .
C67 C 0.27965(11) 0.3486(3) 0.7977(2) 0.1270(19) Uani 1 1 d G U . . .
C68 C 0.29014(11) 0.2966(2) 0.8349(3) 0.148(2) Uani 1 1 d G U . . .
H68 H 0.296733 0.260738 0.820460 0.177 Uiso 1 1 calc R U . . .
C69 C 0.29089(12) 0.2977(3) 0.8933(3) 0.170(3) Uani 1 1 d G U . . .
H69 H 0.297990 0.262563 0.918481 0.204 Uiso 1 1 calc R U . . .
C70 C 0.28114(13) 0.3508(4) 0.9147(2) 0.183(3) Uani 1 1 d G U . . .
H70 H 0.281652 0.351488 0.954197 0.219 Uiso 1 1 calc R U . . .
C71 C 0.27065(13) 0.4027(3) 0.8775(3) 0.172(3) Uani 1 1 d G U . . .
H71 H 0.264057 0.438589 0.891892 0.206 Uiso 1 1 calc R U . . .
C59 C 0.26242(17) 0.3065(3) 0.3524(3) 0.166(3) Uani 1 1 d G U . . .
C60 C 0.26997(15) 0.3191(3) 0.3022(4) 0.188(3) Uani 1 1 d G U . . .
C108 C 0.2510(2) 0.3667(4) 0.2617(3) 0.235(4) Uani 1 1 d G U . . .
H108 H 0.256085 0.375214 0.227769 0.282 Uiso 1 1 calc R U . . .
C102 C 0.2244(2) 0.4017(3) 0.2715(3) 0.256(5) Uani 1 1 d G U . . .
H102 H 0.211602 0.433933 0.244190 0.307 Uiso 1 1 calc R U . . .
C99 C 0.21689(17) 0.3892(3) 0.3218(4) 0.241(4) Uani 1 1 d G U . . .
H99 H 0.198944 0.412857 0.328375 0.290 Uiso 1 1 calc R U . . .
C98 C 0.2359(2) 0.3416(4) 0.3622(3) 0.213(3) Uani 1 1 d G U . . .
H98 H 0.230771 0.333063 0.396140 0.255 Uiso 1 1 calc R U . . .
N1 N 0.49702(8) 0.60153(12) 0.82119(15) 0.0966(12) Uani 1 1 d G U . . .
C13 C 0.48035(8) 0.63627(18) 0.85103(14) 0.1101(16) Uani 1 1 d G U . . .
H13 H 0.469311 0.616986 0.874103 0.132 Uiso 1 1 calc R U . . .
C14 C 0.48000(9) 0.69953(17) 0.84677(16) 0.1281(18) Uani 1 1 d G U . . .
H14 H 0.468720 0.723017 0.866946 0.154 Uiso 1 1 calc R U . . .
C15 C 0.49632(9) 0.72804(12) 0.81265(16) 0.1019(15) Uani 1 1 d G U . . .
C16 C 0.51300(8) 0.69330(16) 0.78281(14) 0.1041(15) Uani 1 1 d G U . . .
H16 H 0.524034 0.712589 0.759745 0.125 Uiso 1 1 calc R U . . .
C17 C 0.51335(8) 0.63005(15) 0.78708(14) 0.0997(15) Uani 1 1 d G U . . .
H17 H 0.524625 0.606557 0.766901 0.120 Uiso 1 1 calc R U . . .
F1B F 0.45556(17) 0.4956(7) 0.6352(3) 0.134(4) Uani 0.517(13) 1 d . U P B 1
F2B F 0.5511(2) 0.5010(7) 0.7018(4) 0.130(4) Uani 0.517(13) 1 d . U P B 1
F3B F 0.5019(4) 0.5711(3) 0.6642(3) 0.121(4) Uani 0.517(13) 1 d . U P B 1
F4B F 0.5037(4) 0.4221(3) 0.6704(4) 0.119(4) Uani 0.517(13) 1 d . U P B 1
F1C F 0.5356(4) 0.4395(5) 0.6932(4) 0.145(4) Uani 0.483(13) 1 d . U P B -2
F2C F 0.4682(4) 0.4434(6) 0.6515(5) 0.134(4) Uani 0.483(13) 1 d . U P B -2
F3C F 0.4705(4) 0.5497(5) 0.6444(4) 0.124(4) Uani 0.483(13) 1 d . U P B -2
F4C F 0.5353(4) 0.5480(6) 0.6879(5) 0.132(5) Uani 0.483(13) 1 d . U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0038 0.0019 '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 0.0073 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0127 0.0071 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3021 1.4308 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0929 0.0817 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0203 0.0119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N6 Cu1 N6 87.5(2) 2_656 . ?
N6 Cu1 N3 91.23(16) 2_656 . ?
N6 Cu1 N3 176.40(17) . . ?
N6 Cu1 N3 176.4(3) 2_656 2_656 ?
N6 Cu1 N3 91.2(2) . 2_656 ?
N3 Cu1 N3 90.3(3) . 2_656 ?
N6 Cu1 F5 92.20(15) 2_656 2_656 ?
N6 Cu1 F5 88.06(15) . 2_656 ?
N3 Cu1 F5 88.63(13) . 2_656 ?
N3 Cu1 F5 91.1(3) 2_656 2_656 ?
N6 Cu1 F5 88.06(15) 2_656 . ?
N6 Cu1 F5 92.20(15) . . ?
N3 Cu1 F5 91.12(13) . . ?
N3 Cu1 F5 88.6(3) 2_656 . ?
F5 Cu1 F5 179.65(14) 2_656 . ?
C2 C1 C6 120.0(7) . . ?
C2 C1 C75 120.1(8) . . ?
C6 C1 C75 118.8(8) . . ?
N1 Cu2 N5 90.21(16) . . ?
N1 Cu2 N4 178.49(19) . . ?
N5 Cu2 N4 88.59(18) . . ?
N1 Cu2 N2 90.42(16) . . ?
N5 Cu2 N2 175.55(19) . . ?
N4 Cu2 N2 90.85(18) . . ?
N1 Cu2 F4 89.61(12) . . ?
N5 Cu2 F4 92.86(15) . . ?
N4 Cu2 F4 89.55(16) . . ?
N2 Cu2 F4 91.55(15) . . ?
N1 Cu2 F3 88.79(13) . . ?
N5 Cu2 F3 87.19(14) . . ?
N4 Cu2 F3 92.06(16) . . ?
N2 Cu2 F3 88.42(15) . . ?
F4 Cu2 F3 178.39(12) . . ?
F1 Si1 F1 134.0(14) 2_657 . ?
F1 Si1 F2 134.2(11) 2_657 . ?
F1 Si1 F2 91.8(5) . . ?
F1 Si1 F2 91.8(5) 2_657 2_657 ?
F1 Si1 F2 134.2(11) . 2_657 ?
F2 Si1 F2 42.5(10) . 2_657 ?
F1 Si1 F2N 52.6(5) 2_657 2_657 ?
F1 Si1 F2N 172.9(14) . 2_657 ?
F2 Si1 F2N 81.8(13) . 2_657 ?
F2 Si1 F2N 39.3(5) 2_657 2_657 ?
F2N Si1 F2N 121.1(17) 2_657 . ?
F1 Si1 F3 91.8(2) 2_657 . ?
F1 Si1 F3 88.0(2) . . ?
F2 Si1 F3 90.7(3) . . ?
F2 Si1 F3 89.7(3) 2_657 . ?
F2N Si1 F3 89.0(4) 2_657 . ?
F2N Si1 F3 91.3(4) . . ?
F1 Si1 F3 88.0(2) 2_657 2_657 ?
F1 Si1 F3 91.8(2) . 2_657 ?
F2 Si1 F3 89.7(3) . 2_657 ?
F2 Si1 F3 90.7(3) 2_657 2_657 ?
F3 Si1 F3 179.5(3) . 2_657 ?
F1 Si1 F1N 43.0(4) 2_657 2_657 ?
F1 Si1 F1N 91.2(13) . 2_657 ?
F2 Si1 F1N 175.4(8) . 2_657 ?
F2 Si1 F1N 134.2(4) 2_657 2_657 ?
F3 Si1 F1N 85.8(3) . 2_657 ?
F3 Si1 F1N 93.7(3) 2_657 2_657 ?
F2N Si1 F1N 143.7(14) 2_657 . ?
F2N Si1 F1N 95.0(6) . . ?
F3 Si1 F1N 93.7(3) . . ?
F3 Si1 F1N 85.8(3) 2_657 . ?
F1N Si1 F1N 49.3(13) 2_657 . ?
F2 F2 Si1 68.8(5) 2_657 . ?
F1N F1N Si1 65.3(7) 2_657 . ?
Si1 F3 Cu2 173.4(2) . . ?
F4C Si2 F3C 88.9(7) . . ?
F4B Si2 F3B 179.1(4) . . ?
F4B Si2 F1B 90.5(5) . . ?
F3B Si2 F1B 89.6(5) . . ?
F4C Si2 F5 91.6(3) . . ?
F3C Si2 F5 91.3(3) . . ?
F4B Si2 F5 87.5(2) . . ?
F3B Si2 F5 91.6(3) . . ?
F1B Si2 F5 88.9(3) . . ?
F4B Si2 F2B 92.4(6) . . ?
F3B Si2 F2B 87.5(5) . . ?
F1B Si2 F2B 177.0(7) . . ?
F5 Si2 F2B 91.9(3) . . ?
F4C Si2 F2C 175.7(5) . . ?
F3C Si2 F2C 90.1(6) . . ?
F5 Si2 F2C 92.5(3) . . ?
F4C Si2 F1C 92.6(6) . . ?
F3C Si2 F1C 178.1(6) . . ?
F5 Si2 F1C 89.8(3) . . ?
F2C Si2 F1C 88.4(6) . . ?
F4C Si2 F4 89.1(3) . . ?
F3C Si2 F4 88.6(3) . . ?
F4B Si2 F4 92.1(2) . . ?
F3B Si2 F4 88.8(3) . . ?
F1B Si2 F4 90.5(3) . . ?
F5 Si2 F4 179.25(18) . . ?
F2B Si2 F4 88.8(3) . . ?
F2C Si2 F4 86.7(3) . . ?
F1C Si2 F4 90.3(3) . . ?
Si2 F4 Cu2 176.20(18) . . ?
Si2 F5 Cu1 175.48(17) . . ?
C11 N2 C7 118.8(4) . . ?
C11 N2 Cu2 122.2(4) . . ?
C7 N2 Cu2 119.0(4) . . ?
C1 C2 C3 122.2(7) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 C73 120.8(7) . . ?
C4 C3 C73 117.8(7) . . ?
C3 C4 C5 117.1(6) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C57 O4 C49 116.4(6) . . ?
C22 N4 C18 118.8(5) . . ?
C22 N4 Cu2 121.9(4) . . ?
C18 N4 Cu2 119.0(4) . . ?
C27 N5 C23 115.0(4) . . ?
C27 N5 Cu2 123.6(4) . . ?
C23 N5 Cu2 121.3(4) . . ?
C6 C5 C4 123.3(6) . . ?
C6 C5 C74 116.4(7) . . ?
C4 C5 C74 120.0(7) . . ?
C62 O6 C38 116.1(5) . . ?
C32 N6 C28 120.7(5) . . ?
C32 N6 Cu1 117.6(4) . . ?
C28 N6 Cu1 121.7(4) . . ?
C5 C6 C1 116.8(6) . . ?
C5 C6 H6 121.6 . . ?
C1 C6 H6 121.6 . . ?
C46 N7 C48 121.2(6) . . ?
C46 N7 H7Q 119.4 . . ?
C48 N7 H7Q 119.4 . . ?
C8 C7 N2 122.8(5) . . ?
C8 C7 H7 118.6 . . ?
N2 C7 H7 118.6 . . ?
C72 O8 C64 118.7(5) . . ?
C45 N8 C109 124.6(8) . . ?
C45 N8 H8Q 117.7 . . ?
C109 N8 H8Q 117.7 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C47 N9 C63 118.1(6) . . ?
C47 N9 H9 120.9 . . ?
C63 N9 H9 120.9 . . ?
C10 C9 C8 118.7(6) . . ?
C10 C9 C104 118.5(7) . . ?
C8 C9 C104 122.8(7) . . ?
C9 C10 C11 118.6(6) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C73 N10 C94 117.8(6) . . ?
C73 N10 H10A 121.1 . . ?
C94 N10 H10A 121.1 . . ?
N2 C11 C10 121.4(5) . . ?
N2 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C74 N11 C76 117.8(5) . . ?
C74 N11 H11A 121.1 . . ?
C76 N11 H11A 121.1 . . ?
C101 O13 C95 120.6(7) . . ?
O18 C12 O17 125.9(6) . . ?
O18 C12 C15 123.2(6) . . ?
O17 C12 C15 110.3(5) . . ?
C75 N12 C81 122.3(7) . . ?
C75 N12 H12 118.9 . . ?
C81 N12 H12 118.9 . . ?
C104 O16 C85 114.5(6) . . ?
C12 O17 C77 112.6(4) . . ?
C19 C18 N4 122.7(6) . . ?
C19 C18 H18 118.7 . . ?
N4 C18 H18 118.7 . . ?
C18 C19 C20 117.6(6) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
N8 C109 C59 115.8(7) . . ?
N8 C109 C38 115.5(6) . . ?
C59 C109 C38 101.1(7) . . ?
N8 C109 H109 108.0 . . ?
C59 C109 H109 108.0 . . ?
C38 C109 H109 108.0 . . ?
C19 C20 C21 122.8(6) . . ?
C19 C20 C57 118.8(8) . . ?
C21 C20 C57 118.2(7) . . ?
C22 C21 C20 113.6(6) . . ?
C22 C21 H21 123.2 . . ?
C20 C21 H21 123.2 . . ?
N5 C23 C24 125.0(5) . . ?
N5 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
N4 C22 C21 124.5(6) . . ?
N4 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C72 123.3(6) . . ?
C26 C25 C72 117.2(6) . . ?
C27 C26 C25 118.3(5) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
N5 C27 C26 124.1(5) . . ?
N5 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C28 C29 C30 116.7(5) . . ?
C28 C29 H29 121.7 . . ?
C30 C29 H29 121.7 . . ?
N6 C28 C29 120.4(5) . . ?
N6 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 C62 120.3(7) . . ?
C29 C30 C62 119.3(6) . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N6 C32 C31 122.0(5) . . ?
N6 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 N3 120.0 . . ?
C34 C33 H33 120.0 . . ?
N3 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C101 123.4(5) . . ?
C36 C35 C101 116.3(5) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
N3 C37 C36 120.0 . . ?
N3 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 N3 C33 120.0 . . ?
C37 N3 Cu1 116.9(2) . . ?
C33 N3 Cu1 122.6(2) . . ?
C40 C39 C44 117.4(7) . . ?
C40 C39 H39 121.3 . . ?
C44 C39 H39 121.3 . . ?
O6 C38 C61 109.1(6) . . ?
O6 C38 C109 107.3(6) . . ?
C61 C38 C109 105.9(7) . . ?
O6 C38 H38 111.4 . . ?
C61 C38 H38 111.4 . . ?
C109 C38 H38 111.4 . . ?
C41 C40 C39 121.8(7) . . ?
C41 C40 C46 120.8(8) . . ?
C39 C40 C46 117.2(8) . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.4(7) . . ?
C41 C42 C47 124.1(8) . . ?
C43 C42 C47 115.4(8) . . ?
C42 C43 C44 122.7(8) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C39 117.0(8) . . ?
C43 C44 C45 123.5(8) . . ?
C39 C44 C45 119.5(8) . . ?
O1 C46 N7 123.6(7) . . ?
O1 C46 C40 117.9(7) . . ?
N7 C46 C40 118.5(7) . . ?
O19 C45 N8 120.5(9) . . ?
O19 C45 C44 119.8(9) . . ?
N8 C45 C44 119.4(9) . . ?
O3 C47 N9 122.0(7) . . ?
O3 C47 C42 120.9(8) . . ?
N9 C47 C42 117.1(8) . . ?
N7 C48 C52 115.2(7) . . ?
N7 C48 C49 116.6(6) . . ?
C52 C48 C49 101.8(7) . . ?
N7 C48 H48 107.6 . . ?
C52 C48 H48 107.6 . . ?
C49 C48 H48 107.6 . . ?
O4 C49 C50 110.3(6) . . ?
O4 C49 C48 105.6(6) . . ?
C50 C49 C48 105.0(7) . . ?
O4 C49 H49 111.9 . . ?
C50 C49 H49 111.9 . . ?
C48 C49 H49 111.9 . . ?
C51 C50 C49 102.5(7) . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
O5 C57 O4 127.0(7) . . ?
O5 C57 C20 121.1(9) . . ?
O4 C57 C20 111.9(7) . . ?
C60 C61 C38 98.9(7) . . ?
C60 C61 H61A 112.0 . . ?
C38 C61 H61A 112.0 . . ?
C60 C61 H61B 112.0 . . ?
C38 C61 H61B 112.0 . . ?
H61A C61 H61B 109.7 . . ?
O7 C62 O6 123.6(6) . . ?
O7 C62 C30 120.9(7) . . ?
O6 C62 C30 114.9(7) . . ?
N9 C63 C67 111.9(5) . . ?
N9 C63 C64 117.0(5) . . ?
C67 C63 C64 104.0(5) . . ?
N9 C63 H63 107.8 . . ?
C67 C63 H63 107.8 . . ?
C64 C63 H63 107.8 . . ?
C65 C64 O8 106.9(5) . . ?
C65 C64 C63 105.0(6) . . ?
O8 C64 C63 106.0(4) . . ?
C65 C64 H64 112.8 . . ?
O8 C64 H64 112.8 . . ?
C63 C64 H64 112.8 . . ?
C64 C65 C66 104.3(5) . . ?
C64 C65 H65A 110.9 . . ?
C66 C65 H65A 110.9 . . ?
C64 C65 H65B 110.9 . . ?
C66 C65 H65B 110.9 . . ?
H65A C65 H65B 108.9 . . ?
O9 C72 O8 124.3(7) . . ?
O9 C72 C25 126.3(7) . . ?
O8 C72 C25 109.0(6) . . ?
O10 C73 N10 123.6(7) . . ?
O10 C73 C3 118.2(7) . . ?
N10 C73 C3 118.2(7) . . ?
O12 C74 N11 124.0(7) . . ?
O12 C74 C5 123.4(8) . . ?
N11 C74 C5 112.6(7) . . ?
O11 C75 N12 121.7(9) . . ?
O11 C75 C1 118.9(9) . . ?
N12 C75 C1 118.9(8) . . ?
C80 C76 N11 113.4(5) . . ?
C80 C76 C77 106.0(5) . . ?
N11 C76 C77 115.3(4) . . ?
C80 C76 H76 107.2 . . ?
N11 C76 H76 107.2 . . ?
C77 C76 H76 107.2 . . ?
O17 C77 C78 109.4(4) . . ?
O17 C77 C76 104.3(4) . . ?
C78 C77 C76 100.9(5) . . ?
O17 C77 H77 113.7 . . ?
C78 C77 H77 113.7 . . ?
C76 C77 H77 113.7 . . ?
C79 C78 C77 107.2(5) . . ?
C79 C78 H78A 110.3 . . ?
C77 C78 H78A 110.3 . . ?
C79 C78 H78B 110.3 . . ?
C77 C78 H78B 110.3 . . ?
H78A C78 H78B 108.5 . . ?
N12 C81 C82 118.3(6) . . ?
N12 C81 C85 110.5(6) . . ?
C82 C81 C85 104.8(7) . . ?
N12 C81 H81 107.6 . . ?
C82 C81 H81 107.6 . . ?
C85 C81 H81 107.6 . . ?
C83 C84 C85 111.2(7) . . ?
C83 C84 H84A 109.4 . . ?
C85 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C85 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
O16 C85 C84 104.9(6) . . ?
O16 C85 C81 102.4(5) . . ?
C84 C85 C81 95.8(6) . . ?
O16 C85 H85 116.9 . . ?
C84 C85 H85 116.9 . . ?
C81 C85 H85 116.9 . . ?
N10 C94 C93 114.5(7) . . ?
N10 C94 C95 118.0(7) . . ?
C93 C94 C95 100.3(8) . . ?
N10 C94 H94 107.8 . . ?
C93 C94 H94 107.8 . . ?
C95 C94 H94 107.8 . . ?
C94 C95 C96 112.0(8) . . ?
C94 C95 O13 109.6(7) . . ?
C96 C95 O13 108.6(6) . . ?
C94 C95 H95 108.8 . . ?
C96 C95 H95 108.8 . . ?
O13 C95 H95 108.8 . . ?
C95 C96 C97 98.0(8) . . ?
C95 C96 H96A 112.2 . . ?
C97 C96 H96A 112.2 . . ?
C95 C96 H96B 112.2 . . ?
C97 C96 H96B 112.2 . . ?
H96A C96 H96B 109.8 . . ?
O15 C104 O16 127.8(8) . . ?
O15 C104 C9 123.8(9) . . ?
O16 C104 C9 108.4(7) . . ?
O13 C101 O14 122.0(8) . . ?
O13 C101 C35 115.7(8) . . ?
O14 C101 C35 121.6(8) . . ?
C93 C97 C107 120.0 . . ?
C93 C97 C96 111.1(7) . . ?
C107 C97 C96 128.8(7) . . ?
C97 C93 C105 120.0 . . ?
C97 C93 C94 111.1(8) . . ?
C105 C93 C94 128.7(8) . . ?
C93 C105 C106 120.0 . . ?
C93 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C100 120.0 . . ?
C105 C106 H106 120.0 . . ?
C100 C106 H106 120.0 . . ?
C107 C100 C106 120.0 . . ?
C107 C100 H100 120.0 . . ?
C106 C100 H100 120.0 . . ?
C100 C107 C97 120.0 . . ?
C100 C107 H107 120.0 . . ?
C97 C107 H107 120.0 . . ?
C83 C82 C91 120.0 . . ?
C83 C82 C81 110.4(7) . . ?
C91 C82 C81 129.6(7) . . ?
C103 C83 C82 120.0 . . ?
C103 C83 C84 131.3(8) . . ?
C82 C83 C84 108.7(8) . . ?
C83 C103 C92 120.0 . . ?
C83 C103 H103 120.0 . . ?
C92 C103 H103 120.0 . . ?
C89 C92 C103 120.0 . . ?
C89 C92 H92 120.0 . . ?
C103 C92 H92 120.0 . . ?
C92 C89 C91 120.0 . . ?
C92 C89 H89 120.0 . . ?
C91 C89 H89 120.0 . . ?
C89 C91 C82 120.0 . . ?
C89 C91 H91 120.0 . . ?
C82 C91 H91 120.0 . . ?
C80 C79 C86 120.0 . . ?
C80 C79 C78 109.2(5) . . ?
C86 C79 C78 130.6(5) . . ?
C79 C80 C90 120.0 . . ?
C79 C80 C76 111.5(5) . . ?
C90 C80 C76 128.4(5) . . ?
C88 C90 C80 120.0 . . ?
C88 C90 H90 120.0 . . ?
C80 C90 H90 120.0 . . ?
C87 C88 C90 120.0 . . ?
C87 C88 H88 120.0 . . ?
C90 C88 H88 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 C79 120.0 . . ?
C87 C86 H86 120.0 . . ?
C79 C86 H86 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 112.3(7) . . ?
C56 C51 C50 127.7(7) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C48 110.8(7) . . ?
C53 C52 C48 129.2(7) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 C65 110.3(6) . . ?
C71 C66 C65 129.6(6) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C63 131.3(5) . . ?
C66 C67 C63 108.3(5) . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?
C60 C59 C98 120.0 . . ?
C60 C59 C109 110.1(7) . . ?
C98 C59 C109 129.9(7) . . ?
C108 C60 C59 120.0 . . ?
C108 C60 C61 126.7(7) . . ?
C59 C60 C61 113.0(7) . . ?
C60 C108 C102 120.0 . . ?
C60 C108 H108 120.0 . . ?
C102 C108 H108 120.0 . . ?
C108 C102 C99 120.0 . . ?
C108 C102 H102 120.0 . . ?
C99 C102 H102 120.0 . . ?
C98 C99 C102 120.0 . . ?
C98 C99 H99 120.0 . . ?
C102 C99 H99 120.0 . . ?
C99 C98 C59 120.0 . . ?
C99 C98 H98 120.0 . . ?
C59 C98 H98 120.0 . . ?
C13 N1 C17 120.0 . . ?
C13 N1 Cu2 120.8(2) . . ?
C17 N1 Cu2 118.9(2) . . ?
C14 C13 N1 120.0 . . ?
C14 C13 H13 120.0 . . ?
N1 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C12 122.7(4) . . ?
C14 C15 C12 116.8(4) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 N1 120.0 . . ?
C16 C17 H17 120.0 . . ?
N1 C17 H17 120.0 . . ?
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 N6 2.007(4) 2_656 ?
Cu1 N6 2.007(4) . ?
Cu1 N3 2.019(3) . ?
Cu1 N3 2.019(5) 2_656 ?
Cu1 F5 2.317(2) 2_656 ?
Cu1 F5 2.317(2) . ?
O1 C46 1.289(8) . ?
C1 C2 1.373(8) . ?
C1 C6 1.437(8) . ?
C1 C75 1.467(9) . ?
Cu2 N1 2.007(3) . ?
Cu2 N5 2.023(4) . ?
Cu2 N4 2.032(5) . ?
Cu2 N2 2.032(4) . ?
Cu2 F4 2.299(2) . ?
Cu2 F3 2.358(3) . ?
Si1 F1 1.610(5) 2_657 ?
Si1 F1 1.610(5) . ?
Si1 F2 1.637(7) . ?
Si1 F2 1.637(7) 2_657 ?
Si1 F2N 1.696(10) 2_657 ?
Si1 F2N 1.696(10) . ?
Si1 F3 1.699(2) . ?
Si1 F3 1.699(2) 2_657 ?
Si1 F1N 1.705(10) 2_657 ?
Si1 F1N 1.705(10) . ?
F2 F2 1.19(3) 2_657 ?
F1N F1N 1.42(3) 2_657 ?
Si2 F4C 1.604(7) . ?
Si2 F3C 1.620(7) . ?
Si2 F4B 1.628(7) . ?
Si2 F3B 1.640(7) . ?
Si2 F1B 1.645(6) . ?
Si2 F5 1.666(3) . ?
Si2 F2B 1.684(7) . ?
Si2 F2C 1.685(7) . ?
Si2 F1C 1.691(9) . ?
Si2 F4 1.693(3) . ?
N2 C11 1.277(5) . ?
N2 C7 1.379(6) . ?
C2 C3 1.392(8) . ?
C2 H2 0.9400 . ?
O3 C47 1.226(7) . ?
C3 C4 1.404(7) . ?
C3 C73 1.491(8) . ?
C4 C5 1.427(7) . ?
C4 H4 0.9400 . ?
O4 C57 1.368(8) . ?
O4 C49 1.459(7) . ?
N4 C22 1.316(6) . ?
N4 C18 1.364(6) . ?
O5 C57 1.202(8) . ?
N5 C27 1.331(6) . ?
N5 C23 1.337(5) . ?
C5 C6 1.400(7) . ?
C5 C74 1.563(9) . ?
O6 C62 1.306(7) . ?
O6 C38 1.446(7) . ?
N6 C32 1.352(6) . ?
N6 C28 1.376(6) . ?
C6 H6 0.9400 . ?
O7 C62 1.225(7) . ?
N7 C46 1.343(8) . ?
N7 C48 1.389(7) . ?
N7 H7Q 0.8700 . ?
C7 C8 1.311(6) . ?
C7 H7 0.9400 . ?
O8 C72 1.300(7) . ?
O8 C64 1.512(6) . ?
N8 C45 1.318(8) . ?
N8 C109 1.428(8) . ?
N8 H8Q 0.8700 . ?
C8 C9 1.374(7) . ?
C8 H8 0.9400 . ?
O9 C72 1.139(7) . ?
N9 C47 1.374(8) . ?
N9 C63 1.460(7) . ?
N9 H9 0.8700 . ?
C9 C10 1.365(7) . ?
C9 C104 1.533(9) . ?
C10 C11 1.416(7) . ?
C10 H10 0.9400 . ?
O10 C73 1.262(7) . ?
N10 C73 1.288(7) . ?
N10 C94 1.458(9) . ?
N10 H10A 0.8700 . ?
C11 H11 0.9400 . ?
O11 C75 1.212(7) . ?
N11 C74 1.410(8) . ?
N11 C76 1.438(6) . ?
N11 H11A 0.8700 . ?
O13 C101 1.241(8) . ?
O13 C95 1.510(7) . ?
O12 C74 1.196(7) . ?
C12 O18 1.176(6) . ?
C12 O17 1.376(7) . ?
C12 C15 1.508(7) . ?
N12 C75 1.315(8) . ?
N12 C81 1.464(8) . ?
N12 H12 0.8700 . ?
O14 C101 1.245(8) . ?
O16 C104 1.291(8) . ?
O16 C85 1.511(7) . ?
O15 C104 1.151(8) . ?
O17 C77 1.480(5) . ?
C18 C19 1.334(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.360(8) . ?
C19 H19 0.9400 . ?
O19 C45 1.265(8) . ?
C109 C59 1.443(8) . ?
C109 C38 1.568(8) . ?
C109 H109 0.9900 . ?
C20 C21 1.427(8) . ?
C20 C57 1.534(8) . ?
C21 C22 1.375(7) . ?
C21 H21 0.9400 . ?
C23 C24 1.361(7) . ?
C23 H23 0.9400 . ?
C22 H22 0.9400 . ?
C24 C25 1.349(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(6) . ?
C25 C72 1.490(8) . ?
C26 C27 1.372(7) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C29 C28 1.410(6) . ?
C29 C30 1.439(7) . ?
C29 H29 0.9400 . ?
C28 H28 0.9400 . ?
C30 C31 1.381(7) . ?
C30 C62 1.446(8) . ?
C31 C32 1.353(7) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.3900 . ?
C33 N3 1.3900 . ?
C33 H33 0.9400 . ?
C34 C35 1.3900 . ?
C34 H34 0.9400 . ?
C35 C36 1.3900 . ?
C35 C101 1.455(8) . ?
C36 C37 1.3900 . ?
C36 H36 0.9400 . ?
C37 N3 1.3900 . ?
C37 H37 0.9400 . ?
C39 C40 1.394(8) . ?
C39 C44 1.447(8) . ?
C39 H39 0.9400 . ?
C38 C61 1.516(8) . ?
C38 H38 0.9900 . ?
C40 C41 1.380(8) . ?
C40 C46 1.537(8) . ?
C41 C42 1.341(8) . ?
C41 H41 0.9400 . ?
C42 C43 1.352(8) . ?
C42 C47 1.513(9) . ?
C43 C44 1.403(8) . ?
C43 H43 0.9400 . ?
C44 C45 1.487(9) . ?
C48 C52 1.463(8) . ?
C48 C49 1.549(8) . ?
C48 H48 0.9900 . ?
C49 C50 1.543(8) . ?
C49 H49 0.9900 . ?
C50 C51 1.434(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C61 C60 1.463(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C63 C67 1.503(7) . ?
C63 C64 1.523(7) . ?
C63 H63 0.9900 . ?
C64 C65 1.489(7) . ?
C64 H64 0.9900 . ?
C65 C66 1.509(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C76 C80 1.428(6) . ?
C76 C77 1.547(7) . ?
C76 H76 0.9900 . ?
C77 C78 1.543(7) . ?
C77 H77 0.9900 . ?
C78 C79 1.425(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C81 C82 1.551(9) . ?
C81 C85 1.619(9) . ?
C81 H81 0.9900 . ?
C84 C83 1.436(9) . ?
C84 C85 1.606(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C85 H85 0.9900 . ?
C94 C93 1.475(8) . ?
C94 C95 1.478(9) . ?
C94 H94 0.9900 . ?
C95 C96 1.499(9) . ?
C95 H95 0.9900 . ?
C96 C97 1.518(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C97 C93 1.3900 . ?
C97 C107 1.3900 . ?
C93 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 H105 0.9400 . ?
C106 C100 1.3900 . ?
C106 H106 0.9400 . ?
C100 C107 1.3900 . ?
C100 H100 0.9400 . ?
C107 H107 0.9400 . ?
C82 C83 1.3900 . ?
C82 C91 1.3900 . ?
C83 C103 1.3900 . ?
C103 C92 1.3900 . ?
C103 H103 0.9400 . ?
C92 C89 1.3900 . ?
C92 H92 0.9400 . ?
C89 C91 1.3900 . ?
C89 H89 0.9400 . ?
C91 H91 0.9400 . ?
C79 C80 1.3900 . ?
C79 C86 1.3900 . ?
C80 C90 1.3900 . ?
C90 C88 1.3900 . ?
C90 H90 0.9400 . ?
C88 C87 1.3900 . ?
C88 H88 0.9400 . ?
C87 C86 1.3900 . ?
C87 H87 0.9400 . ?
C86 H86 0.9400 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 H53 0.9400 . ?
C54 C55 1.3900 . ?
C54 H54 0.9400 . ?
C55 C56 1.3900 . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9400 . ?
C69 C70 1.3900 . ?
C69 H69 0.9400 . ?
C70 C71 1.3900 . ?
C70 H70 0.9400 . ?
C71 H71 0.9400 . ?
C59 C60 1.3900 . ?
C59 C98 1.3900 . ?
C60 C108 1.3900 . ?
C108 C102 1.3900 . ?
C108 H108 0.9400 . ?
C102 C99 1.3900 . ?
C102 H102 0.9400 . ?
C99 C98 1.3900 . ?
C99 H99 0.9400 . ?
C98 H98 0.9400 . ?
N1 C13 1.3900 . ?
N1 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 H14 0.9400 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
