#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:25:45 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134548.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_7134548
loop_
_publ_author_name
'Shan, Changkai'
'Dai, Chenshu'
'Yao, Shenglai'
'Zhu, Jun'
'Driess, Matthias'
_publ_section_title
;
 Unprecedented bis(silylene)-supported silylone--metal complexes with
 Si0→ CuI, Si0→ NiI, and Si0→ NiII dative
 bonds
;
_journal_issue                   49
_journal_name_full               'Chemical Communications'
_journal_page_first              8875
_journal_page_last               8878
_journal_paper_doi               10.1039/D5CC02098K
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C55 H85 B10 Cu N6 Si3'
_chemical_formula_sum            'C55 H85 B10 Cl0 Cu N6 Si3'
_chemical_formula_weight         1086.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-05-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-02 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.727(4)
_cell_angle_beta                 99.055(4)
_cell_angle_gamma                103.428(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9122(6)
_cell_length_b                   14.0705(7)
_cell_length_c                   19.0390(9)
_cell_measurement_reflns_used    4995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.4790
_cell_measurement_theta_min      3.3280
_cell_volume                     3391.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23490
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.494
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         3.360
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0606P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8254
_reflns_number_total             12068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02098k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7134548--7134551.cif.'
_cod_database_code               7134548
_shelx_shelxl_version_number     2014/7
_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_max   0.930
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C40(H40), C42(H42), C49(H49), C20(H20), C23(H23), C35(H35),
 C51(H51), C5(H5), C22(H22), C21(H21), C9(H9), C8(H8), C7(H7A), C6(H6A)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C28(H28A,H28B,H28C), C33(H33A,H33B,
 H33C), C44(H44A,H44B,H44C), C26(H26A,H26B,H26C), C54(H54A,H54B,H54C), C53(H53A,
 H53B,H53C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C30(H30A,H30B,H30C),
 C27(H27A,H27B,H27C), C45(H45A,H45B,H45C), C12(H12A,H12B,H12C), C46(H46A,H46B,
 H46C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C55(H55A,
 H55B,H55C), C17(H17A,H17B,H17C)
2.c Boron cage BH refined with riding coordinates:
 B10(H10), B6(H6), B5(H5A), B1(H1), B9(H9A), B7(H7), B2(H2), B4(H4), B3(H3),
 B8(H8A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.50479(3) 0.80274(3) 0.11768(2) 0.02634(12) Uani 1 1 d . . . . .
Si2 Si 0.40068(6) 0.69266(6) 0.28064(4) 0.02586(18) Uani 1 1 d . . . . .
Si3 Si 0.28920(6) 0.83559(6) 0.23755(4) 0.02549(18) Uani 1 1 d . . . . .
Si1 Si 0.40877(7) 0.77303(8) 0.19611(5) 0.0392(2) Uani 1 1 d . . . . .
N4 N 0.17121(18) 0.83660(18) 0.17588(12) 0.0264(5) Uani 1 1 d . . . . .
N6 N 0.45856(17) 0.77025(19) 0.00845(13) 0.0272(5) Uani 1 1 d . . . . .
N5 N 0.65042(18) 0.86246(19) 0.12699(13) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.39341(18) 0.55500(18) 0.26434(13) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.51381(19) 0.68360(19) 0.34122(13) 0.0302(6) Uani 1 1 d . . . . .
N3 N 0.28478(18) 0.96942(18) 0.25488(13) 0.0272(5) Uani 1 1 d . . . . .
C47 C 0.3544(2) 0.7209(2) -0.02919(14) 0.0269(6) Uani 1 1 d . . . . .
C3 C 0.4835(2) 0.5811(2) 0.31261(15) 0.0284(6) Uani 1 1 d . . . . .
C18 C 0.1969(2) 0.9384(2) 0.20217(15) 0.0255(6) Uani 1 1 d . . . . .
C36 C 0.5224(2) 0.7891(2) -0.03401(15) 0.0276(6) Uani 1 1 d . . . . .
C19 C 0.1392(2) 1.0088(2) 0.18339(16) 0.0284(6) Uani 1 1 d . . . . .
C29 C 0.0846(2) 0.7625(2) 0.11343(16) 0.0303(7) Uani 1 1 d . . . . .
C2 C 0.2494(2) 0.8019(2) 0.32271(16) 0.0297(6) Uani 1 1 d . . . . .
C38 C 0.7223(2) 0.8956(2) 0.19744(15) 0.0295(7) Uani 1 1 d . . . . .
C4 C 0.5363(2) 0.5075(2) 0.33176(17) 0.0326(7) Uani 1 1 d . . . . .
C48 C 0.3163(2) 0.6137(2) -0.04984(16) 0.0307(7) Uani 1 1 d . . . . .
C10 C 0.3386(2) 0.4565(2) 0.20402(17) 0.0348(7) Uani 1 1 d . . . . .
C1 C 0.3045(2) 0.7149(2) 0.34145(17) 0.0305(7) Uani 1 1 d . . . . .
C25 C 0.3589(2) 1.0731(2) 0.28960(16) 0.0318(7) Uani 1 1 d . . . . .
C24 C 0.1586(2) 1.0556(3) 0.12984(17) 0.0361(7) Uani 1 1 d . . . . .
H24 H 0.2074 1.0406 0.1021 0.043 Uiso 1 1 calc R U . . .
C39 C 0.7431(2) 0.9946(3) 0.24730(17) 0.0335(7) Uani 1 1 d . . . . .
C34 C 0.6864(2) 0.8684(2) 0.06800(16) 0.0310(7) Uani 1 1 d . . . . .
C52 C 0.2915(2) 0.7802(2) -0.04561(16) 0.0322(7) Uani 1 1 d . . . . .
C41 C 0.8696(2) 0.9593(3) 0.33217(16) 0.0365(7) Uani 1 1 d . . . . .
C40 C 0.8162(2) 1.0253(3) 0.31474(17) 0.0373(7) Uani 1 1 d . . . . .
H40 H 0.8297 1.0925 0.3493 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0593(3) 0.8083(3) 0.05058(17) 0.0390(8) Uani 1 1 d . . . . .
H32A H 0.0262 0.8617 0.0678 0.059 Uiso 1 1 calc R U . . .
H32B H 0.0136 0.7536 0.0063 0.059 Uiso 1 1 calc R U . . .
H32C H 0.1222 0.8387 0.0376 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4825(3) 0.7615(3) -0.11770(16) 0.0375(7) Uani 1 1 d . . . . .
H37A H 0.4346 0.6920 -0.1372 0.056 Uiso 1 1 calc R U . . .
H37B H 0.5393 0.7635 -0.1424 0.056 Uiso 1 1 calc R U . . .
H37C H 0.4476 0.8112 -0.1278 0.056 Uiso 1 1 calc R U . . .
C28 C 0.4388(3) 1.0654(3) 0.35148(19) 0.0407(8) Uani 1 1 d . . . . .
H28A H 0.4061 1.0468 0.3898 0.061 Uiso 1 1 calc R U . . .
H28B H 0.4911 1.1320 0.3745 0.061 Uiso 1 1 calc R U . . .
H28C H 0.4702 1.0124 0.3297 0.061 Uiso 1 1 calc R U . . .
C42 C 0.8452(2) 0.8600(3) 0.28276(17) 0.0351(7) Uani 1 1 d . . . . .
H42 H 0.8806 0.8140 0.2945 0.042 Uiso 1 1 calc R U . . .
C49 C 0.2163(2) 0.5665(3) -0.09023(17) 0.0376(7) Uani 1 1 d . . . . .
H49 H 0.1902 0.4936 -0.1043 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7996(2) 0.9160(3) 0.07791(18) 0.0407(8) Uani 1 1 d . . . . .
H33A H 0.8210 0.9859 0.1139 0.061 Uiso 1 1 calc R U . . .
H33B H 0.8133 0.9188 0.0295 0.061 Uiso 1 1 calc R U . . .
H33C H 0.8375 0.8738 0.0968 0.061 Uiso 1 1 calc R U . . .
C44 C 0.7400(3) 0.7156(3) 0.16585(19) 0.0424(8) Uani 1 1 d . . . . .
H44A H 0.6671 0.6846 0.1594 0.064 Uiso 1 1 calc R U . . .
H44B H 0.7785 0.6768 0.1883 0.064 Uiso 1 1 calc R U . . .
H44C H 0.7544 0.7139 0.1168 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6123(2) 0.7536(3) 0.39259(17) 0.0363(7) Uani 1 1 d . . . . .
C20 C 0.0663(2) 1.0273(3) 0.22256(18) 0.0367(7) Uani 1 1 d . . . . .
H20 H 0.0513 0.9927 0.2577 0.044 Uiso 1 1 calc R U . . .
C50 C 0.1532(2) 0.6230(3) -0.11065(18) 0.0407(8) Uani 1 1 d . . . . .
C43 C 0.7707(2) 0.8259(2) 0.21656(16) 0.0321(7) Uani 1 1 d . . . . .
C23 C 0.1065(3) 1.1245(3) 0.1170(2) 0.0464(9) Uani 1 1 d . . . . .
H23 H 0.1193 1.1569 0.0803 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3087(3) 1.1542(2) 0.32416(18) 0.0407(8) Uani 1 1 d . . . . .
H26A H 0.2666 1.1684 0.2841 0.061 Uiso 1 1 calc R U . . .
H26B H 0.3612 1.2178 0.3554 0.061 Uiso 1 1 calc R U . . .
H26C H 0.2659 1.1285 0.3552 0.061 Uiso 1 1 calc R U . . .
C35 C 0.6279(2) 0.8351(2) -0.00614(15) 0.0302(7) Uani 1 1 d . . . . .
H35 H 0.6649 0.8451 -0.0427 0.036 Uiso 1 1 calc R U . . .
C51 C 0.1920(2) 0.7290(3) -0.08756(17) 0.0369(7) Uani 1 1 d . . . . .
H51 H 0.1495 0.7686 -0.1007 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6027(3) 0.4717(3) 0.29179(19) 0.0432(8) Uani 1 1 d . . . . .
H5 H 0.6175 0.4953 0.2514 0.052 Uiso 1 1 calc R U . . .
C54 C 0.3837(3) 0.5517(3) -0.02908(19) 0.0399(8) Uani 1 1 d . . . . .
H54A H 0.3427 0.4804 -0.0396 0.060 Uiso 1 1 calc R U . . .
H54B H 0.4170 0.5815 0.0245 0.060 Uiso 1 1 calc R U . . .
H54C H 0.4354 0.5525 -0.0586 0.060 Uiso 1 1 calc R U . . .
C53 C 0.3304(3) 0.8958(3) -0.0176(2) 0.0441(8) Uani 1 1 d . . . . .
H53A H 0.2742 0.9248 -0.0280 0.066 Uiso 1 1 calc R U . . .
H53B H 0.3828 0.9186 -0.0432 0.066 Uiso 1 1 calc R U . . .
H53C H 0.3595 0.9194 0.0366 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2333(3) 0.4634(3) 0.1736(2) 0.0469(9) Uani 1 1 d . . . . .
H13A H 0.1959 0.4700 0.2133 0.070 Uiso 1 1 calc R U . . .
H13B H 0.1963 0.4009 0.1314 0.070 Uiso 1 1 calc R U . . .
H13C H 0.2401 0.5238 0.1564 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3955(3) 0.4434(3) 0.14149(18) 0.0435(8) Uani 1 1 d . . . . .
H11A H 0.4037 0.5037 0.1241 0.065 Uiso 1 1 calc R U . . .
H11B H 0.3567 0.3812 0.0996 0.065 Uiso 1 1 calc R U . . .
H11C H 0.4626 0.4370 0.1605 0.065 Uiso 1 1 calc R U . . .
B10 B 0.1437(3) 0.7945(3) 0.4346(2) 0.0438(9) Uani 1 1 d . . . . .
H10 H 0.0885 0.8215 0.4663 0.053 Uiso 1 1 calc R U . . .
C30 C 0.1201(3) 0.6679(2) 0.08050(18) 0.0382(8) Uani 1 1 d . . . . .
H30A H 0.1792 0.6887 0.0602 0.057 Uiso 1 1 calc R U . . .
H30B H 0.0649 0.6160 0.0403 0.057 Uiso 1 1 calc R U . . .
H30C H 0.1389 0.6387 0.1200 0.057 Uiso 1 1 calc R U . . .
B6 B 0.1303(3) 0.7789(3) 0.3377(2) 0.0364(8) Uani 1 1 d . . . . .
H6 H 0.0663 0.7963 0.3048 0.044 Uiso 1 1 calc R U . . .
B5 B 0.2317(3) 0.8792(3) 0.40389(19) 0.0356(8) Uani 1 1 d . . . . .
H5A H 0.2350 0.9624 0.4149 0.043 Uiso 1 1 calc R U . . .
B1 B 0.3431(3) 0.8382(3) 0.40466(18) 0.0326(8) Uani 1 1 d . . . . .
H1 H 0.4201 0.8937 0.4156 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0363(3) 1.1455(3) 0.1576(2) 0.0537(11) Uani 1 1 d . . . . .
H22 H 0.0019 1.1940 0.1496 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0152(3) 1.0970(3) 0.2099(2) 0.0483(9) Uani 1 1 d . . . . .
H21 H -0.0343 1.1114 0.2371 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5157(3) 0.4734(3) 0.39130(19) 0.0440(8) Uani 1 1 d . . . . .
H9 H 0.4704 0.4980 0.4190 0.053 Uiso 1 1 calc R U . . .
B9 B 0.2015(3) 0.7017(3) 0.4541(2) 0.0436(10) Uani 1 1 d . . . . .
H9A H 0.1846 0.6674 0.4990 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5618(3) 0.4031(3) 0.4099(2) 0.0571(11) Uani 1 1 d . . . . .
H8 H 0.5476 0.3791 0.4504 0.069 Uiso 1 1 calc R U . . .
B7 B 0.2771(3) 0.8320(3) 0.4765(2) 0.0430(9) Uani 1 1 d . . . . .
H7 H 0.3104 0.8837 0.5359 0.052 Uiso 1 1 calc R U . . .
B2 B 0.1775(3) 0.6762(3) 0.2969(2) 0.0331(8) Uani 1 1 d . . . . .
H2 H 0.1458 0.6255 0.2371 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4116(3) 1.1024(3) 0.23103(19) 0.0436(8) Uani 1 1 d . . . . .
H27A H 0.4399 1.0476 0.2077 0.065 Uiso 1 1 calc R U . . .
H27B H 0.4664 1.1670 0.2552 0.065 Uiso 1 1 calc R U . . .
H27C H 0.3622 1.1116 0.1925 0.065 Uiso 1 1 calc R U . . .
C45 C 0.6877(3) 1.0686(3) 0.2287(2) 0.0522(10) Uani 1 1 d . . . . .
H45A H 0.7106 1.0901 0.1878 0.078 Uiso 1 1 calc R U . . .
H45B H 0.7023 1.1292 0.2732 0.078 Uiso 1 1 calc R U . . .
H45C H 0.6144 1.0343 0.2131 0.078 Uiso 1 1 calc R U . . .
B4 B 0.2226(3) 0.6279(3) 0.3686(2) 0.0370(8) Uani 1 1 d . . . . .
H4 H 0.2206 0.5449 0.3565 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3263(3) 0.3646(3) 0.2336(2) 0.0456(9) Uani 1 1 d . . . . .
H12A H 0.3930 0.3546 0.2485 0.068 Uiso 1 1 calc R U . . .
H12B H 0.2817 0.3024 0.1942 0.068 Uiso 1 1 calc R U . . .
H12C H 0.2962 0.3781 0.2772 0.068 Uiso 1 1 calc R U . . .
B3 B 0.3239(3) 0.7278(3) 0.4351(2) 0.0383(9) Uani 1 1 d . . . . .
H3 H 0.3886 0.7101 0.4670 0.046 Uiso 1 1 calc R U . . .
C46 C 0.9495(3) 0.9935(3) 0.40474(19) 0.0560(11) Uani 1 1 d . . . . .
H46A H 0.9921 1.0636 0.4135 0.084 Uiso 1 1 calc R U . . .
H46B H 0.9919 0.9465 0.4014 0.084 Uiso 1 1 calc R U . . .
H46C H 0.9164 0.9926 0.4464 0.084 Uiso 1 1 calc R U . . .
C31 C -0.0093(2) 0.7309(3) 0.1421(2) 0.0433(8) Uani 1 1 d . . . . .
H31A H 0.0046 0.6943 0.1779 0.065 Uiso 1 1 calc R U . . .
H31B H -0.0656 0.6853 0.0998 0.065 Uiso 1 1 calc R U . . .
H31C H -0.0276 0.7924 0.1671 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6272(3) 0.3683(3) 0.3706(2) 0.0622(13) Uani 1 1 d . . . . .
H7A H 0.6592 0.3211 0.3844 0.075 Uiso 1 1 calc R U . . .
C6 C 0.6477(3) 0.4006(3) 0.3112(2) 0.0561(11) Uani 1 1 d . . . . .
H6A H 0.6924 0.3746 0.2835 0.067 Uiso 1 1 calc R U . . .
B8 B 0.1104(3) 0.6689(3) 0.3682(2) 0.0416(9) Uani 1 1 d . . . . .
H8A H 0.0334 0.6129 0.3561 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7026(3) 0.7176(3) 0.3722(2) 0.0525(10) Uani 1 1 d . . . . .
H16A H 0.7021 0.6544 0.3848 0.079 Uiso 1 1 calc R U . . .
H16B H 0.7660 0.7715 0.4005 0.079 Uiso 1 1 calc R U . . .
H16C H 0.6978 0.7038 0.3183 0.079 Uiso 1 1 calc R U . . .
C15 C 0.6260(3) 0.8590(3) 0.3793(3) 0.0610(12) Uani 1 1 d . . . . .
H15A H 0.6268 0.8505 0.3266 0.092 Uiso 1 1 calc R U . . .
H15B H 0.6903 0.9075 0.4116 0.092 Uiso 1 1 calc R U . . .
H15C H 0.5695 0.8860 0.3913 0.092 Uiso 1 1 calc R U . . .
C55 C 0.0442(3) 0.5692(3) -0.1549(2) 0.0575(11) Uani 1 1 d . . . . .
H55A H 0.0038 0.5438 -0.1225 0.086 Uiso 1 1 calc R U . . .
H55B H 0.0427 0.5110 -0.1978 0.086 Uiso 1 1 calc R U . . .
H55C H 0.0157 0.6179 -0.1731 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6112(3) 0.7623(5) 0.4720(2) 0.0850(18) Uani 1 1 d . . . . .
H17A H 0.5575 0.7927 0.4861 0.127 Uiso 1 1 calc R U . . .
H17B H 0.6771 0.8063 0.5047 0.127 Uiso 1 1 calc R U . . .
H17C H 0.5980 0.6936 0.4777 0.127 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Si1 126.59(8) . . ?
N5 Cu1 Si1 135.40(7) . . ?
N5 Cu1 N6 98.01(10) . . ?
Si1 Si2 C3 133.21(9) . . ?
N2 Si2 Si1 125.88(9) . . ?
N2 Si2 C3 35.55(10) . . ?
N2 Si2 C1 103.56(12) . . ?
N1 Si2 Si1 123.68(9) . . ?
N1 Si2 N2 70.85(11) . . ?
N1 Si2 C3 35.33(10) . . ?
N1 Si2 C1 107.40(12) . . ?
C1 Si2 Si1 116.46(9) . . ?
C1 Si2 C3 110.33(11) . . ?
Si1 Si3 C18 133.94(8) . . ?
N4 Si3 Si1 124.41(9) . . ?
N4 Si3 C18 34.98(10) . . ?
N4 Si3 C2 106.42(12) . . ?
N3 Si3 Si1 125.73(9) . . ?
N3 Si3 N4 70.78(10) . . ?
N3 Si3 C18 35.82(10) . . ?
N3 Si3 C2 103.49(12) . . ?
C2 Si3 Si1 116.73(10) . . ?
C2 Si3 C18 109.32(12) . . ?
Si2 Si1 Cu1 138.74(5) . . ?
Si2 Si1 Si3 85.99(4) . . ?
Si3 Si1 Cu1 134.62(5) . . ?
C18 N4 Si3 90.96(17) . . ?
C18 N4 C29 129.7(2) . . ?
C29 N4 Si3 138.9(2) . . ?
C47 N6 Cu1 121.24(19) . . ?
C36 N6 Cu1 122.06(19) . . ?
C36 N6 C47 116.6(2) . . ?
C38 N5 Cu1 121.30(19) . . ?
C34 N5 Cu1 121.37(19) . . ?
C34 N5 C38 117.2(2) . . ?
C3 N2 Si2 90.87(18) . . ?
C3 N2 C10 129.3(2) . . ?
C10 N2 Si2 135.87(18) . . ?
C3 N1 Si2 91.17(17) . . ?
C3 N1 C14 129.5(3) . . ?
C14 N1 Si2 138.6(2) . . ?
C18 N3 Si3 91.31(18) . . ?
C18 N3 C25 129.7(2) . . ?
C25 N3 Si3 135.97(19) . . ?
C48 C47 N6 119.8(3) . . ?
C48 C47 C52 120.6(3) . . ?
C52 C47 N6 119.6(3) . . ?
N2 C3 Si2 53.58(14) . . ?
N2 C3 C4 125.5(3) . . ?
N1 C3 Si2 53.49(14) . . ?
N1 C3 N2 107.0(2) . . ?
N1 C3 C4 127.5(3) . . ?
C4 C3 Si2 178.9(2) . . ?
N4 C18 Si3 54.06(14) . . ?
N4 C18 N3 106.9(2) . . ?
N4 C18 C19 128.5(3) . . ?
N3 C18 Si3 52.87(14) . . ?
N3 C18 C19 124.5(3) . . ?
C19 C18 Si3 177.0(2) . . ?
N6 C36 C37 119.6(3) . . ?
N6 C36 C35 123.9(3) . . ?
C35 C36 C37 116.4(3) . . ?
C24 C19 C18 121.7(3) . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C24 120.9(3) . . ?
N4 C29 C32 111.6(3) . . ?
N4 C29 C30 106.5(2) . . ?
N4 C29 C31 111.2(2) . . ?
C30 C29 C32 108.0(3) . . ?
C31 C29 C32 109.5(3) . . ?
C31 C29 C30 110.1(3) . . ?
C1 C2 Si3 109.51(19) . . ?
C1 C2 B6 110.7(2) . . ?
C1 C2 B5 110.3(2) . . ?
C1 C2 B1 60.82(19) . . ?
C1 C2 B2 61.26(19) . . ?
B6 C2 Si3 126.2(2) . . ?
B6 C2 B5 62.2(2) . . ?
B6 C2 B1 112.8(2) . . ?
B6 C2 B2 62.4(2) . . ?
B5 C2 Si3 130.4(2) . . ?
B5 C2 B1 61.7(2) . . ?
B1 C2 Si3 117.6(2) . . ?
B2 C2 Si3 111.0(2) . . ?
B2 C2 B5 113.6(3) . . ?
B2 C2 B1 113.0(2) . . ?
C39 C38 N5 120.9(3) . . ?
C39 C38 C43 120.1(3) . . ?
C43 C38 N5 119.0(3) . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 C9 119.9(3) . . ?
C9 C4 C3 117.8(3) . . ?
C47 C48 C54 119.9(3) . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 C54 121.2(3) . . ?
N2 C10 C13 107.3(2) . . ?
N2 C10 C11 109.1(3) . . ?
N2 C10 C12 111.7(2) . . ?
C13 C10 C11 109.3(3) . . ?
C13 C10 C12 108.5(3) . . ?
C11 C10 C12 110.9(3) . . ?
C2 C1 Si2 110.76(18) . . ?
C2 C1 B1 61.39(18) . . ?
C2 C1 B2 60.39(19) . . ?
C2 C1 B4 110.3(2) . . ?
C2 C1 B3 110.6(2) . . ?
B1 C1 Si2 111.6(2) . . ?
B2 C1 Si2 118.0(2) . . ?
B2 C1 B1 112.8(2) . . ?
B4 C1 Si2 129.4(2) . . ?
B4 C1 B1 113.3(3) . . ?
B4 C1 B2 62.2(2) . . ?
B3 C1 Si2 125.4(2) . . ?
B3 C1 B1 62.3(2) . . ?
B3 C1 B2 112.8(3) . . ?
B3 C1 B4 61.9(2) . . ?
N3 C25 C28 106.9(2) . . ?
N3 C25 C26 111.9(3) . . ?
N3 C25 C27 109.3(2) . . ?
C26 C25 C28 109.2(3) . . ?
C27 C25 C28 108.4(3) . . ?
C27 C25 C26 110.9(3) . . ?
C19 C24 H24 120.2 . . ?
C19 C24 C23 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 C45 120.5(3) . . ?
C40 C39 C45 120.2(3) . . ?
N5 C34 C33 119.6(3) . . ?
N5 C34 C35 125.2(3) . . ?
C35 C34 C33 115.2(3) . . ?
C47 C52 C53 120.4(3) . . ?
C51 C52 C47 118.2(3) . . ?
C51 C52 C53 121.4(3) . . ?
C40 C41 C46 120.9(3) . . ?
C42 C41 C40 118.5(3) . . ?
C42 C41 C46 120.6(3) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(3) . . ?
C41 C40 H40 119.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(3) . . ?
C50 C49 H49 119.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
N1 C14 C16 111.8(3) . . ?
N1 C14 C15 106.5(3) . . ?
C16 C14 C15 105.8(3) . . ?
C17 C14 N1 110.6(3) . . ?
C17 C14 C16 110.3(3) . . ?
C17 C14 C15 111.7(4) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C49 C50 C55 120.6(3) . . ?
C51 C50 C49 118.0(3) . . ?
C51 C50 C55 121.4(3) . . ?
C38 C43 C44 119.8(3) . . ?
C42 C43 C38 119.0(3) . . ?
C42 C43 C44 121.3(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C35 H35 115.3 . . ?
C34 C35 C36 129.4(3) . . ?
C34 C35 H35 115.3 . . ?
C52 C51 H51 118.8 . . ?
C50 C51 C52 122.3(3) . . ?
C50 C51 H51 118.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B6 B10 H10 122.2 . . ?
B6 B10 B5 59.6(2) . . ?
B6 B10 B9 107.5(3) . . ?
B6 B10 B7 107.3(3) . . ?
B6 B10 B8 60.0(2) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B7 59.7(2) . . ?
B9 B10 H10 121.8 . . ?
B9 B10 B5 107.7(3) . . ?
B9 B10 B7 60.1(2) . . ?
B9 B10 B8 60.0(2) . . ?
B7 B10 H10 121.9 . . ?
B8 B10 H10 121.5 . . ?
B8 B10 B5 107.9(3) . . ?
B8 B10 B7 108.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 B6 B10 106.7(3) . . ?
C2 B6 H6 123.4 . . ?
C2 B6 B5 59.6(2) . . ?
C2 B6 B2 59.1(2) . . ?
C2 B6 B8 106.3(3) . . ?
B10 B6 H6 121.6 . . ?
B10 B6 B8 60.2(2) . . ?
B5 B6 B10 60.6(2) . . ?
B5 B6 H6 120.9 . . ?
B5 B6 B8 108.8(3) . . ?
B2 B6 B10 108.7(3) . . ?
B2 B6 H6 121.2 . . ?
B2 B6 B5 108.8(3) . . ?
B2 B6 B8 60.3(2) . . ?
B8 B6 H6 121.8 . . ?
C2 B5 B10 105.0(3) . . ?
C2 B5 B6 58.2(2) . . ?
C2 B5 H5A 124.2 . . ?
C2 B5 B1 59.50(19) . . ?
C2 B5 B7 105.7(3) . . ?
B10 B5 H5A 122.2 . . ?
B6 B5 B10 59.9(2) . . ?
B6 B5 H5A 122.0 . . ?
B6 B5 B1 107.6(3) . . ?
B6 B5 B7 108.0(3) . . ?
B1 B5 B10 108.0(3) . . ?
B1 B5 H5A 121.5 . . ?
B1 B5 B7 59.9(2) . . ?
B7 B5 B10 60.3(2) . . ?
B7 B5 H5A 122.0 . . ?
C2 B1 B5 58.77(19) . . ?
C2 B1 H1 124.2 . . ?
C2 B1 B7 105.5(3) . . ?
C2 B1 B3 104.8(3) . . ?
C1 B1 C2 57.80(17) . . ?
C1 B1 B5 105.5(3) . . ?
C1 B1 H1 123.9 . . ?
C1 B1 B7 105.7(3) . . ?
C1 B1 B3 58.50(19) . . ?
B5 B1 H1 122.0 . . ?
B5 B1 B3 107.9(3) . . ?
B7 B1 B5 60.3(2) . . ?
B7 B1 H1 122.4 . . ?
B7 B1 B3 60.2(2) . . ?
B3 B1 H1 122.4 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
B10 B9 H9A 121.4 . . ?
B10 B9 B7 60.4(2) . . ?
B10 B9 B4 108.2(3) . . ?
B10 B9 B8 60.1(2) . . ?
B7 B9 H9A 121.4 . . ?
B4 B9 H9A 121.9 . . ?
B4 B9 B7 107.9(3) . . ?
B3 B9 B10 108.3(3) . . ?
B3 B9 H9A 121.9 . . ?
B3 B9 B7 60.1(2) . . ?
B3 B9 B4 59.5(2) . . ?
B3 B9 B8 107.8(3) . . ?
B8 B9 H9A 121.6 . . ?
B8 B9 B7 108.4(3) . . ?
B8 B9 B4 60.2(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
B10 B7 H7 122.2 . . ?
B5 B7 B10 59.9(2) . . ?
B5 B7 B9 107.4(3) . . ?
B5 B7 H7 121.9 . . ?
B5 B7 B3 107.5(3) . . ?
B1 B7 B10 107.7(3) . . ?
B1 B7 B5 59.9(2) . . ?
B1 B7 B9 107.7(3) . . ?
B1 B7 H7 121.7 . . ?
B1 B7 B3 60.1(2) . . ?
B9 B7 B10 59.5(2) . . ?
B9 B7 H7 122.2 . . ?
B3 B7 B10 107.0(3) . . ?
B3 B7 B9 59.5(2) . . ?
B3 B7 H7 122.2 . . ?
C2 B2 C1 58.36(18) . . ?
C2 B2 B6 58.5(2) . . ?
C2 B2 H2 123.7 . . ?
C2 B2 B4 105.8(3) . . ?
C2 B2 B8 105.6(3) . . ?
C1 B2 B6 105.2(3) . . ?
C1 B2 H2 123.9 . . ?
C1 B2 B4 58.69(19) . . ?
C1 B2 B8 105.6(3) . . ?
B6 B2 H2 122.3 . . ?
B6 B2 B4 108.1(3) . . ?
B6 B2 B8 60.2(2) . . ?
B4 B2 H2 121.9 . . ?
B4 B2 B8 60.3(2) . . ?
B8 B2 H2 122.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C1 B4 B9 105.3(3) . . ?
C1 B4 B2 59.11(19) . . ?
C1 B4 H4 124.0 . . ?
C1 B4 B3 58.98(19) . . ?
C1 B4 B8 105.5(2) . . ?
B9 B4 H4 122.5 . . ?
B9 B4 B8 59.7(2) . . ?
B2 B4 B9 107.5(3) . . ?
B2 B4 H4 121.7 . . ?
B2 B4 B8 59.9(2) . . ?
B3 B4 B9 59.9(2) . . ?
B3 B4 B2 107.9(3) . . ?
B3 B4 H4 121.6 . . ?
B3 B4 B8 107.7(3) . . ?
B8 B4 H4 122.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 B3 B1 59.18(18) . . ?
C1 B3 B9 106.0(3) . . ?
C1 B3 B7 105.8(2) . . ?
C1 B3 B4 59.1(2) . . ?
C1 B3 H3 123.9 . . ?
B1 B3 B7 59.7(2) . . ?
B1 B3 H3 121.6 . . ?
B9 B3 B1 108.1(3) . . ?
B9 B3 B7 60.4(2) . . ?
B9 B3 H3 121.9 . . ?
B7 B3 H3 121.9 . . ?
B4 B3 B1 108.4(2) . . ?
B4 B3 B9 60.6(2) . . ?
B4 B3 B7 109.0(3) . . ?
B4 B3 H3 120.9 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C7 H7A 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C6 C7 H7A 119.6 . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6A 120.1 . . ?
B10 B8 B4 108.0(3) . . ?
B10 B8 H8A 121.7 . . ?
B6 B8 B10 59.9(2) . . ?
B6 B8 B9 107.3(3) . . ?
B6 B8 B2 59.6(2) . . ?
B6 B8 B4 107.3(3) . . ?
B6 B8 H8A 122.3 . . ?
B9 B8 B10 59.9(2) . . ?
B9 B8 B4 60.1(2) . . ?
B9 B8 H8A 121.9 . . ?
B2 B8 B10 107.8(3) . . ?
B2 B8 B9 107.8(3) . . ?
B2 B8 B4 59.8(2) . . ?
B2 B8 H8A 121.9 . . ?
B4 B8 H8A 121.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 Si1 2.2127(10) . ?
Cu1 N6 1.968(2) . ?
Cu1 N5 1.964(2) . ?
Si2 Si1 2.2060(11) . ?
Si2 N2 1.852(3) . ?
Si2 N1 1.851(2) . ?
Si2 C3 2.302(3) . ?
Si2 C1 1.928(3) . ?
Si3 Si1 2.2093(12) . ?
Si3 N4 1.867(2) . ?
Si3 N3 1.839(3) . ?
Si3 C18 2.306(3) . ?
Si3 C2 1.934(3) . ?
N4 C18 1.322(4) . ?
N4 C29 1.499(4) . ?
N6 C47 1.425(4) . ?
N6 C36 1.321(4) . ?
N5 C38 1.428(3) . ?
N5 C34 1.314(4) . ?
N2 C3 1.339(4) . ?
N2 C10 1.481(4) . ?
N1 C3 1.332(4) . ?
N1 C14 1.494(4) . ?
N3 C18 1.350(4) . ?
N3 C25 1.481(4) . ?
C47 C48 1.396(4) . ?
C47 C52 1.399(4) . ?
C3 C4 1.489(4) . ?
C18 C19 1.491(4) . ?
C36 C37 1.511(4) . ?
C36 C35 1.407(4) . ?
C19 C24 1.384(4) . ?
C19 C20 1.381(5) . ?
C29 C32 1.537(4) . ?
C29 C30 1.536(4) . ?
C29 C31 1.513(5) . ?
C2 C1 1.673(4) . ?
C2 B6 1.696(5) . ?
C2 B5 1.722(5) . ?
C2 B1 1.736(4) . ?
C2 B2 1.708(5) . ?
C38 C39 1.391(4) . ?
C38 C43 1.403(4) . ?
C4 C5 1.384(5) . ?
C4 C9 1.390(5) . ?
C48 C49 1.388(4) . ?
C48 C54 1.499(4) . ?
C10 C13 1.524(4) . ?
C10 C11 1.524(5) . ?
C10 C12 1.529(4) . ?
C1 B1 1.726(5) . ?
C1 B2 1.723(5) . ?
C1 B4 1.715(5) . ?
C1 B3 1.714(4) . ?
C25 C28 1.533(4) . ?
C25 C26 1.526(5) . ?
C25 C27 1.522(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(5) . ?
C39 C40 1.398(4) . ?
C39 C45 1.513(5) . ?
C34 C33 1.521(4) . ?
C34 C35 1.406(4) . ?
C52 C51 1.396(4) . ?
C52 C53 1.501(5) . ?
C41 C40 1.390(5) . ?
C41 C42 1.386(5) . ?
C41 C46 1.512(4) . ?
C40 H40 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.387(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.507(5) . ?
C14 C16 1.526(5) . ?
C14 C15 1.546(5) . ?
C14 C17 1.487(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(5) . ?
C50 C51 1.381(5) . ?
C50 C55 1.518(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.373(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35 0.9500 . ?
C51 H51 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.397(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B10 H10 1.1200 . ?
B10 B6 1.772(5) . ?
B10 B5 1.785(6) . ?
B10 B9 1.775(6) . ?
B10 B7 1.792(6) . ?
B10 B8 1.778(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B6 H6 1.1200 . ?
B6 B5 1.767(5) . ?
B6 B2 1.764(5) . ?
B6 B8 1.774(5) . ?
B5 H5A 1.1200 . ?
B5 B1 1.774(5) . ?
B5 B7 1.781(5) . ?
B1 H1 1.1200 . ?
B1 B7 1.774(5) . ?
B1 B3 1.780(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(6) . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.390(5) . ?
B9 H9A 1.1200 . ?
B9 B7 1.786(6) . ?
B9 B4 1.785(6) . ?
B9 B3 1.772(6) . ?
B9 B8 1.777(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.361(6) . ?
B7 H7 1.1200 . ?
B7 B3 1.782(6) . ?
B2 H2 1.1200 . ?
B2 B4 1.776(5) . ?
B2 B8 1.777(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B4 H4 1.1200 . ?
B4 B3 1.765(6) . ?
B4 B8 1.785(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B3 H3 1.1200 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 H7A 0.9500 . ?
C7 C6 1.373(7) . ?
C6 H6A 0.9500 . ?
B8 H8A 1.1200 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N6 C47 C48 -82.9(3) . . . . ?
Cu1 N6 C47 C52 97.6(3) . . . . ?
Cu1 N6 C36 C37 179.5(2) . . . . ?
Cu1 N6 C36 C35 -1.2(4) . . . . ?
Cu1 N5 C38 C39 -86.9(3) . . . . ?
Cu1 N5 C38 C43 92.0(3) . . . . ?
Cu1 N5 C34 C33 179.6(2) . . . . ?
Cu1 N5 C34 C35 0.5(4) . . . . ?
Si2 N2 C3 N1 2.9(2) . . . . ?
Si2 N2 C3 C4 -179.2(3) . . . . ?
Si2 N2 C10 C13 -37.1(4) . . . . ?
Si2 N2 C10 C11 81.1(3) . . . . ?
Si2 N2 C10 C12 -155.9(3) . . . . ?
Si2 N1 C3 N2 -2.9(2) . . . . ?
Si2 N1 C3 C4 179.3(3) . . . . ?
Si2 N1 C14 C16 -127.0(3) . . . . ?
Si2 N1 C14 C15 -11.9(5) . . . . ?
Si2 N1 C14 C17 109.7(4) . . . . ?
Si2 C1 B1 C2 102.6(2) . . . . ?
Si2 C1 B1 B5 138.5(2) . . . . ?
Si2 C1 B1 B7 -158.7(2) . . . . ?
Si2 C1 B1 B3 -119.8(2) . . . . ?
Si2 C1 B2 C2 -99.2(2) . . . . ?
Si2 C1 B2 B6 -135.6(2) . . . . ?
Si2 C1 B2 B4 122.2(3) . . . . ?
Si2 C1 B2 B8 161.8(2) . . . . ?
Si2 C1 B4 B9 153.9(2) . . . . ?
Si2 C1 B4 B2 -104.6(3) . . . . ?
Si2 C1 B4 B3 114.4(3) . . . . ?
Si2 C1 B4 B8 -144.0(2) . . . . ?
Si2 C1 B3 B1 97.9(3) . . . . ?
Si2 C1 B3 B9 -160.2(2) . . . . ?
Si2 C1 B3 B7 136.7(3) . . . . ?
Si2 C1 B3 B4 -120.2(3) . . . . ?
Si3 N4 C18 N3 -2.0(2) . . . . ?
Si3 N4 C18 C19 -177.9(3) . . . . ?
Si3 N4 C29 C32 -136.8(3) . . . . ?
Si3 N4 C29 C30 -19.3(4) . . . . ?
Si3 N4 C29 C31 100.7(3) . . . . ?
Si3 N3 C18 N4 2.0(2) . . . . ?
Si3 N3 C18 C19 178.2(3) . . . . ?
Si3 N3 C25 C28 -31.3(4) . . . . ?
Si3 N3 C25 C26 -150.8(2) . . . . ?
Si3 N3 C25 C27 85.9(3) . . . . ?
Si3 C2 C1 Si2 7.3(2) . . . . ?
Si3 C2 C1 B1 111.4(2) . . . . ?
Si3 C2 C1 B2 -103.8(2) . . . . ?
Si3 C2 C1 B4 -142.4(2) . . . . ?
Si3 C2 C1 B3 151.0(2) . . . . ?
Si3 C2 B6 B10 -161.1(2) . . . . ?
Si3 C2 B6 B5 -121.5(3) . . . . ?
Si3 C2 B6 B2 96.8(3) . . . . ?
Si3 C2 B6 B8 135.9(3) . . . . ?
Si3 C2 B5 B10 154.2(2) . . . . ?
Si3 C2 B5 B6 115.3(3) . . . . ?
Si3 C2 B5 B1 -103.4(3) . . . . ?
Si3 C2 B5 B7 -143.0(3) . . . . ?
Si3 C2 B1 C1 -98.0(2) . . . . ?
Si3 C2 B1 B5 123.3(3) . . . . ?
Si3 C2 B1 B7 162.9(2) . . . . ?
Si3 C2 B1 B3 -134.5(2) . . . . ?
Si3 C2 B2 C1 101.4(2) . . . . ?
Si3 C2 B2 B6 -120.8(2) . . . . ?
Si3 C2 B2 B4 137.3(2) . . . . ?
Si3 C2 B2 B8 -159.7(2) . . . . ?
Si1 Si2 N2 C3 116.17(16) . . . . ?
Si1 Si2 N2 C10 -41.5(3) . . . . ?
Si1 Si2 N1 C3 -118.84(17) . . . . ?
Si1 Si2 N1 C14 51.1(4) . . . . ?
Si1 Si3 N4 C18 -119.22(16) . . . . ?
Si1 Si3 N4 C29 53.3(3) . . . . ?
Si1 Si3 N3 C18 117.64(16) . . . . ?
Si1 Si3 N3 C25 -42.8(3) . . . . ?
N4 Si3 N3 C18 -1.47(16) . . . . ?
N4 Si3 N3 C25 -162.0(3) . . . . ?
N4 C18 C19 C24 -96.1(4) . . . . ?
N4 C18 C19 C20 85.0(4) . . . . ?
N6 C47 C48 C49 -176.3(3) . . . . ?
N6 C47 C48 C54 2.9(4) . . . . ?
N6 C47 C52 C51 175.2(3) . . . . ?
N6 C47 C52 C53 -5.7(4) . . . . ?
N6 C36 C35 C34 0.9(5) . . . . ?
N5 C38 C39 C40 -178.0(3) . . . . ?
N5 C38 C39 C45 1.6(5) . . . . ?
N5 C38 C43 C42 175.9(3) . . . . ?
N5 C38 C43 C44 -5.0(4) . . . . ?
N5 C34 C35 C36 -0.4(6) . . . . ?
N2 Si2 N1 C3 2.10(17) . . . . ?
N2 Si2 N1 C14 172.0(4) . . . . ?
N2 C3 C4 C5 89.3(4) . . . . ?
N2 C3 C4 C9 -89.6(4) . . . . ?
N1 Si2 N2 C3 -2.09(17) . . . . ?
N1 Si2 N2 C10 -159.8(3) . . . . ?
N1 C3 C4 C5 -93.2(4) . . . . ?
N1 C3 C4 C9 87.8(4) . . . . ?
N3 Si3 N4 C18 1.50(17) . . . . ?
N3 Si3 N4 C29 174.0(3) . . . . ?
N3 C18 C19 C24 88.6(4) . . . . ?
N3 C18 C19 C20 -90.2(4) . . . . ?
C47 N6 C36 C37 2.1(4) . . . . ?
C47 N6 C36 C35 -178.5(3) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C47 C52 C51 C50 2.4(5) . . . . ?
C3 Si2 N2 C10 -157.7(4) . . . . ?
C3 Si2 N1 C14 169.9(4) . . . . ?
C3 N2 C10 C13 172.3(3) . . . . ?
C3 N2 C10 C11 -69.5(4) . . . . ?
C3 N2 C10 C12 53.5(4) . . . . ?
C3 N1 C14 C16 39.9(4) . . . . ?
C3 N1 C14 C15 155.0(3) . . . . ?
C3 N1 C14 C17 -83.4(5) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
C3 C4 C9 C8 178.7(3) . . . . ?
C18 Si3 N4 C29 172.5(4) . . . . ?
C18 Si3 N3 C25 -160.5(4) . . . . ?
C18 N4 C29 C32 33.5(4) . . . . ?
C18 N4 C29 C30 151.0(3) . . . . ?
C18 N4 C29 C31 -89.1(4) . . . . ?
C18 N3 C25 C28 174.4(3) . . . . ?
C18 N3 C25 C26 54.9(4) . . . . ?
C18 N3 C25 C27 -68.4(4) . . . . ?
C18 C19 C24 C23 -176.8(3) . . . . ?
C18 C19 C20 C21 176.2(3) . . . . ?
C36 N6 C47 C48 94.5(3) . . . . ?
C36 N6 C47 C52 -85.0(3) . . . . ?
C19 C24 C23 C22 0.1(5) . . . . ?
C19 C20 C21 C22 1.1(5) . . . . ?
C29 N4 C18 Si3 -173.6(3) . . . . ?
C29 N4 C18 N3 -175.6(3) . . . . ?
C29 N4 C18 C19 8.5(5) . . . . ?
C2 Si3 N4 C18 100.41(19) . . . . ?
C2 Si3 N4 C29 -87.1(3) . . . . ?
C2 Si3 N3 C18 -104.42(18) . . . . ?
C2 Si3 N3 C25 95.1(3) . . . . ?
C2 C1 B1 B5 35.9(2) . . . . ?
C2 C1 B1 B7 98.7(3) . . . . ?
C2 C1 B1 B3 137.7(3) . . . . ?
C2 C1 B2 B6 -36.4(2) . . . . ?
C2 C1 B2 B4 -138.6(3) . . . . ?
C2 C1 B2 B8 -99.1(3) . . . . ?
C2 C1 B4 B9 -63.7(3) . . . . ?
C2 C1 B4 B2 37.8(2) . . . . ?
C2 C1 B4 B3 -103.2(3) . . . . ?
C2 C1 B4 B8 -1.5(3) . . . . ?
C2 C1 B3 B1 -39.2(2) . . . . ?
C2 C1 B3 B9 62.7(3) . . . . ?
C2 C1 B3 B7 -0.4(4) . . . . ?
C2 C1 B3 B4 102.7(3) . . . . ?
C2 B6 B5 B10 -135.5(3) . . . . ?
C2 B6 B5 B1 -34.5(2) . . . . ?
C2 B6 B5 B7 -97.7(3) . . . . ?
C2 B6 B2 C1 36.4(2) . . . . ?
C2 B6 B2 B4 97.8(3) . . . . ?
C2 B6 B2 B8 135.8(3) . . . . ?
C2 B6 B8 B10 100.2(3) . . . . ?
C2 B6 B8 B9 62.3(3) . . . . ?
C2 B6 B8 B2 -38.6(2) . . . . ?
C2 B6 B8 B4 -1.0(4) . . . . ?
C2 B5 B1 C1 -35.4(2) . . . . ?
C2 B5 B1 B7 -134.9(3) . . . . ?
C2 B5 B1 B3 -96.7(3) . . . . ?
C2 B5 B7 B10 -98.6(3) . . . . ?
C2 B5 B7 B1 39.4(3) . . . . ?
C2 B5 B7 B9 -61.4(3) . . . . ?
C2 B5 B7 B3 1.3(4) . . . . ?
C2 B1 B7 B10 -1.5(3) . . . . ?
C2 B1 B7 B5 -38.9(2) . . . . ?
C2 B1 B7 B9 61.3(3) . . . . ?
C2 B1 B7 B3 98.4(3) . . . . ?
C2 B1 B3 C1 36.1(2) . . . . ?
C2 B1 B3 B9 -62.1(3) . . . . ?
C2 B1 B3 B7 -99.6(3) . . . . ?
C2 B1 B3 B4 2.2(3) . . . . ?
C2 B2 B4 C1 -35.8(2) . . . . ?
C2 B2 B4 B9 61.9(3) . . . . ?
C2 B2 B4 B3 -1.3(4) . . . . ?
C2 B2 B4 B8 99.3(3) . . . . ?
C2 B2 B8 B10 1.3(3) . . . . ?
C2 B2 B8 B6 38.1(2) . . . . ?
C2 B2 B8 B9 -61.9(3) . . . . ?
C2 B2 B8 B4 -99.6(3) . . . . ?
C38 N5 C34 C33 -4.0(4) . . . . ?
C38 N5 C34 C35 176.9(3) . . . . ?
C38 C39 C40 C41 1.1(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C4 C9 C8 C7 0.5(6) . . . . ?
C48 C47 C52 C51 -4.4(4) . . . . ?
C48 C47 C52 C53 174.8(3) . . . . ?
C48 C49 C50 C51 -1.9(5) . . . . ?
C48 C49 C50 C55 179.9(3) . . . . ?
C10 N2 C3 Si2 160.0(3) . . . . ?
C10 N2 C3 N1 162.9(3) . . . . ?
C10 N2 C3 C4 -19.2(5) . . . . ?
C1 Si2 N2 C3 -106.09(19) . . . . ?
C1 Si2 N2 C10 96.2(3) . . . . ?
C1 Si2 N1 C3 100.80(19) . . . . ?
C1 Si2 N1 C14 -89.3(3) . . . . ?
C1 C2 B6 B10 63.1(3) . . . . ?
C1 C2 B6 B5 102.7(3) . . . . ?
C1 C2 B6 B2 -39.0(2) . . . . ?
C1 C2 B6 B8 0.1(3) . . . . ?
C1 C2 B5 B10 -64.4(3) . . . . ?
C1 C2 B5 B6 -103.3(3) . . . . ?
C1 C2 B5 B1 37.9(2) . . . . ?
C1 C2 B5 B7 -1.6(3) . . . . ?
C1 C2 B1 B5 -138.7(3) . . . . ?
C1 C2 B1 B7 -99.0(3) . . . . ?
C1 C2 B1 B3 -36.4(2) . . . . ?
C1 C2 B2 B6 137.8(2) . . . . ?
C1 C2 B2 B4 36.0(2) . . . . ?
C1 C2 B2 B8 98.9(3) . . . . ?
C1 B1 B7 B10 -61.7(3) . . . . ?
C1 B1 B7 B5 -99.2(3) . . . . ?
C1 B1 B7 B9 1.1(3) . . . . ?
C1 B1 B7 B3 38.2(2) . . . . ?
C1 B1 B3 B9 -98.2(3) . . . . ?
C1 B1 B3 B7 -135.7(3) . . . . ?
C1 B1 B3 B4 -34.0(2) . . . . ?
C1 B2 B4 B9 97.7(3) . . . . ?
C1 B2 B4 B3 34.5(2) . . . . ?
C1 B2 B4 B8 135.1(3) . . . . ?
C1 B2 B8 B10 62.1(3) . . . . ?
C1 B2 B8 B6 98.9(3) . . . . ?
C1 B2 B8 B9 -1.1(3) . . . . ?
C1 B2 B8 B4 -38.8(2) . . . . ?
C1 B4 B3 B1 34.0(2) . . . . ?
C1 B4 B3 B9 134.8(3) . . . . ?
C1 B4 B3 B7 97.4(3) . . . . ?
C1 B4 B8 B10 -61.6(3) . . . . ?
C1 B4 B8 B6 1.5(4) . . . . ?
C1 B4 B8 B9 -98.9(3) . . . . ?
C1 B4 B8 B2 39.0(2) . . . . ?
C25 N3 C18 Si3 162.4(4) . . . . ?
C25 N3 C18 N4 164.5(3) . . . . ?
C25 N3 C18 C19 -19.4(5) . . . . ?
C24 C19 C20 C21 -2.6(5) . . . . ?
C24 C23 C22 C21 -1.6(5) . . . . ?
C39 C38 C43 C42 -5.3(5) . . . . ?
C39 C38 C43 C44 173.8(3) . . . . ?
C34 N5 C38 C39 96.7(4) . . . . ?
C34 N5 C38 C43 -84.5(4) . . . . ?
C52 C47 C48 C49 3.2(4) . . . . ?
C52 C47 C48 C54 -177.5(3) . . . . ?
C41 C42 C43 C38 3.3(5) . . . . ?
C41 C42 C43 C44 -175.8(3) . . . . ?
C40 C41 C42 C43 0.9(5) . . . . ?
C37 C36 C35 C34 -179.8(3) . . . . ?
C42 C41 C40 C39 -3.1(5) . . . . ?
C49 C50 C51 C52 0.6(5) . . . . ?
C33 C34 C35 C36 -179.6(3) . . . . ?
C14 N1 C3 Si2 -171.4(4) . . . . ?
C14 N1 C3 N2 -174.3(3) . . . . ?
C14 N1 C3 C4 7.9(5) . . . . ?
C20 C19 C24 C23 2.0(5) . . . . ?
C43 C38 C39 C40 3.2(5) . . . . ?
C43 C38 C39 C45 -177.2(3) . . . . ?
C23 C22 C21 C20 1.0(5) . . . . ?
C5 C4 C9 C8 -0.3(5) . . . . ?
C54 C48 C49 C50 -179.2(3) . . . . ?
C53 C52 C51 C50 -176.7(3) . . . . ?
B10 B6 B5 C2 135.5(3) . . . . ?
B10 B6 B5 B1 101.0(3) . . . . ?
B10 B6 B5 B7 37.8(3) . . . . ?
B10 B6 B2 C2 -98.7(3) . . . . ?
B10 B6 B2 C1 -62.3(3) . . . . ?
B10 B6 B2 B4 -0.9(4) . . . . ?
B10 B6 B2 B8 37.1(3) . . . . ?
B10 B6 B8 B9 -37.9(3) . . . . ?
B10 B6 B8 B2 -138.8(3) . . . . ?
B10 B6 B8 B4 -101.2(3) . . . . ?
B10 B5 B1 C2 97.1(3) . . . . ?
B10 B5 B1 C1 61.7(3) . . . . ?
B10 B5 B1 B7 -37.7(3) . . . . ?
B10 B5 B1 B3 0.4(3) . . . . ?
B10 B5 B7 B1 137.9(3) . . . . ?
B10 B5 B7 B9 37.2(3) . . . . ?
B10 B5 B7 B3 99.9(3) . . . . ?
B10 B9 B7 B5 -37.4(3) . . . . ?
B10 B9 B7 B1 -100.5(3) . . . . ?
B10 B9 B7 B3 -137.9(3) . . . . ?
B10 B9 B4 C1 61.8(3) . . . . ?
B10 B9 B4 B2 0.0(4) . . . . ?
B10 B9 B4 B3 100.9(3) . . . . ?
B10 B9 B4 B8 -37.4(3) . . . . ?
B10 B9 B3 C1 -61.5(4) . . . . ?
B10 B9 B3 B1 0.6(4) . . . . ?
B10 B9 B3 B7 37.9(3) . . . . ?
B10 B9 B3 B4 -100.8(3) . . . . ?
B10 B9 B8 B6 37.9(3) . . . . ?
B10 B9 B8 B2 100.7(3) . . . . ?
B10 B9 B8 B4 138.2(3) . . . . ?
B10 B7 B3 C1 62.5(3) . . . . ?
B10 B7 B3 B1 101.0(3) . . . . ?
B10 B7 B3 B9 -37.2(2) . . . . ?
B10 B7 B3 B4 0.3(3) . . . . ?
B6 C2 C1 Si2 150.7(2) . . . . ?
B6 C2 C1 B1 -105.3(3) . . . . ?
B6 C2 C1 B2 39.5(2) . . . . ?
B6 C2 C1 B4 1.0(3) . . . . ?
B6 C2 C1 B3 -65.7(3) . . . . ?
B6 C2 B5 B10 38.9(2) . . . . ?
B6 C2 B5 B1 141.2(3) . . . . ?
B6 C2 B5 B7 101.7(3) . . . . ?
B6 C2 B1 C1 101.8(3) . . . . ?
B6 C2 B1 B5 -36.9(3) . . . . ?
B6 C2 B1 B7 2.7(3) . . . . ?
B6 C2 B1 B3 65.3(3) . . . . ?
B6 C2 B2 C1 -137.8(2) . . . . ?
B6 C2 B2 B4 -101.8(3) . . . . ?
B6 C2 B2 B8 -38.9(2) . . . . ?
B6 B10 B5 C2 -38.1(2) . . . . ?
B6 B10 B5 B1 -100.3(3) . . . . ?
B6 B10 B5 B7 -137.9(3) . . . . ?
B6 B10 B9 B7 100.2(3) . . . . ?
B6 B10 B9 B4 -0.5(4) . . . . ?
B6 B10 B9 B3 62.5(4) . . . . ?
B6 B10 B9 B8 -38.0(3) . . . . ?
B6 B10 B7 B5 37.3(3) . . . . ?
B6 B10 B7 B1 -0.2(4) . . . . ?
B6 B10 B7 B9 -100.7(3) . . . . ?
B6 B10 B7 B3 -63.5(3) . . . . ?
B6 B10 B8 B9 137.3(3) . . . . ?
B6 B10 B8 B2 36.7(3) . . . . ?
B6 B10 B8 B4 99.9(3) . . . . ?
B6 B5 B1 C2 33.9(2) . . . . ?
B6 B5 B1 C1 -1.5(3) . . . . ?
B6 B5 B1 B7 -101.0(3) . . . . ?
B6 B5 B1 B3 -62.8(3) . . . . ?
B6 B5 B7 B10 -37.6(3) . . . . ?
B6 B5 B7 B1 100.4(3) . . . . ?
B6 B5 B7 B9 -0.4(4) . . . . ?
B6 B5 B7 B3 62.3(4) . . . . ?
B6 B2 B4 C1 -97.2(3) . . . . ?
B6 B2 B4 B9 0.5(4) . . . . ?
B6 B2 B4 B3 -62.6(3) . . . . ?
B6 B2 B4 B8 37.9(3) . . . . ?
B6 B2 B8 B10 -36.8(3) . . . . ?
B6 B2 B8 B9 -100.0(3) . . . . ?
B6 B2 B8 B4 -137.7(3) . . . . ?
B5 C2 C1 Si2 -142.4(2) . . . . ?
B5 C2 C1 B1 -38.3(2) . . . . ?
B5 C2 C1 B2 106.5(3) . . . . ?
B5 C2 C1 B4 67.9(3) . . . . ?
B5 C2 C1 B3 1.3(3) . . . . ?
B5 C2 B6 B10 -39.6(3) . . . . ?
B5 C2 B6 B2 -141.7(2) . . . . ?
B5 C2 B6 B8 -102.6(3) . . . . ?
B5 C2 B1 C1 138.7(3) . . . . ?
B5 C2 B1 B7 39.7(2) . . . . ?
B5 C2 B1 B3 102.2(3) . . . . ?
B5 C2 B2 C1 -101.1(3) . . . . ?
B5 C2 B2 B6 36.7(2) . . . . ?
B5 C2 B2 B4 -65.1(3) . . . . ?
B5 C2 B2 B8 -2.2(3) . . . . ?
B5 B10 B6 C2 39.2(2) . . . . ?
B5 B10 B6 B2 101.5(3) . . . . ?
B5 B10 B6 B8 138.7(3) . . . . ?
B5 B10 B9 B7 37.4(3) . . . . ?
B5 B10 B9 B4 -63.4(4) . . . . ?
B5 B10 B9 B3 -0.4(4) . . . . ?
B5 B10 B9 B8 -100.8(3) . . . . ?
B5 B10 B7 B1 -37.5(3) . . . . ?
B5 B10 B7 B9 -138.0(3) . . . . ?
B5 B10 B7 B3 -100.8(3) . . . . ?
B5 B10 B8 B6 -36.7(3) . . . . ?
B5 B10 B8 B9 100.6(3) . . . . ?
B5 B10 B8 B2 -0.1(4) . . . . ?
B5 B10 B8 B4 63.1(3) . . . . ?
B5 B6 B2 C2 -34.4(2) . . . . ?
B5 B6 B2 C1 2.0(3) . . . . ?
B5 B6 B2 B4 63.5(3) . . . . ?
B5 B6 B2 B8 101.5(3) . . . . ?
B5 B6 B8 B10 37.4(3) . . . . ?
B5 B6 B8 B9 -0.5(4) . . . . ?
B5 B6 B8 B2 -101.4(3) . . . . ?
B5 B6 B8 B4 -63.8(3) . . . . ?
B5 B1 B7 B10 37.5(3) . . . . ?
B5 B1 B7 B9 100.2(3) . . . . ?
B5 B1 B7 B3 137.3(3) . . . . ?
B5 B1 B3 C1 97.5(3) . . . . ?
B5 B1 B3 B9 -0.6(3) . . . . ?
B5 B1 B3 B7 -38.2(3) . . . . ?
B5 B1 B3 B4 63.6(3) . . . . ?
B5 B7 B3 C1 -0.6(4) . . . . ?
B5 B7 B3 B1 37.9(3) . . . . ?
B5 B7 B3 B9 -100.2(3) . . . . ?
B5 B7 B3 B4 -62.8(3) . . . . ?
B1 C2 C1 Si2 -104.0(2) . . . . ?
B1 C2 C1 B2 144.8(3) . . . . ?
B1 C2 C1 B4 106.2(3) . . . . ?
B1 C2 C1 B3 39.6(3) . . . . ?
B1 C2 B6 B10 -2.9(4) . . . . ?
B1 C2 B6 B5 36.7(2) . . . . ?
B1 C2 B6 B2 -105.0(3) . . . . ?
B1 C2 B6 B8 -65.9(3) . . . . ?
B1 C2 B5 B10 -102.4(3) . . . . ?
B1 C2 B5 B6 -141.2(3) . . . . ?
B1 C2 B5 B7 -39.5(3) . . . . ?
B1 C2 B2 C1 -33.2(2) . . . . ?
B1 C2 B2 B6 104.6(3) . . . . ?
B1 C2 B2 B4 2.8(3) . . . . ?
B1 C2 B2 B8 65.7(3) . . . . ?
B1 C1 B2 C2 33.3(2) . . . . ?
B1 C1 B2 B6 -3.1(3) . . . . ?
B1 C1 B2 B4 -105.3(3) . . . . ?
B1 C1 B2 B8 -65.8(3) . . . . ?
B1 C1 B4 B9 2.9(3) . . . . ?
B1 C1 B4 B2 104.4(3) . . . . ?
B1 C1 B4 B3 -36.6(3) . . . . ?
B1 C1 B4 B8 65.1(3) . . . . ?
B1 C1 B3 B9 101.8(3) . . . . ?
B1 C1 B3 B7 38.8(3) . . . . ?
B1 C1 B3 B4 141.8(3) . . . . ?
B1 B5 B7 B10 -137.9(3) . . . . ?
B1 B5 B7 B9 -100.8(3) . . . . ?
B1 B5 B7 B3 -38.0(3) . . . . ?
B1 B7 B3 C1 -38.5(2) . . . . ?
B1 B7 B3 B9 -138.2(3) . . . . ?
B1 B7 B3 B4 -100.7(3) . . . . ?
C9 C4 C5 C6 0.6(5) . . . . ?
C9 C8 C7 C6 -1.0(6) . . . . ?
B9 B10 B6 C2 -61.5(4) . . . . ?
B9 B10 B6 B5 -100.7(3) . . . . ?
B9 B10 B6 B2 0.9(4) . . . . ?
B9 B10 B6 B8 38.0(3) . . . . ?
B9 B10 B5 C2 62.2(3) . . . . ?
B9 B10 B5 B6 100.3(3) . . . . ?
B9 B10 B5 B1 0.0(4) . . . . ?
B9 B10 B5 B7 -37.6(3) . . . . ?
B9 B10 B7 B5 138.0(3) . . . . ?
B9 B10 B7 B1 100.5(3) . . . . ?
B9 B10 B7 B3 37.2(2) . . . . ?
B9 B10 B8 B6 -137.3(3) . . . . ?
B9 B10 B8 B2 -100.7(3) . . . . ?
B9 B10 B8 B4 -37.4(2) . . . . ?
B9 B7 B3 C1 99.6(3) . . . . ?
B9 B7 B3 B1 138.2(3) . . . . ?
B9 B7 B3 B4 37.5(2) . . . . ?
B9 B4 B3 C1 -134.8(3) . . . . ?
B9 B4 B3 B1 -100.8(3) . . . . ?
B9 B4 B3 B7 -37.4(2) . . . . ?
B9 B4 B8 B10 37.3(3) . . . . ?
B9 B4 B8 B6 100.5(3) . . . . ?
B9 B4 B8 B2 137.9(3) . . . . ?
C8 C7 C6 C5 1.4(6) . . . . ?
B7 B10 B6 C2 1.8(4) . . . . ?
B7 B10 B6 B5 -37.3(3) . . . . ?
B7 B10 B6 B2 64.2(4) . . . . ?
B7 B10 B6 B8 101.3(3) . . . . ?
B7 B10 B5 C2 99.8(3) . . . . ?
B7 B10 B5 B6 137.9(3) . . . . ?
B7 B10 B5 B1 37.5(3) . . . . ?
B7 B10 B9 B4 -100.7(3) . . . . ?
B7 B10 B9 B3 -37.7(3) . . . . ?
B7 B10 B9 B8 -138.2(3) . . . . ?
B7 B10 B8 B6 -99.9(3) . . . . ?
B7 B10 B8 B9 37.4(3) . . . . ?
B7 B10 B8 B2 -63.2(3) . . . . ?
B7 B10 B8 B4 0.0(3) . . . . ?
B7 B5 B1 C2 134.9(3) . . . . ?
B7 B5 B1 C1 99.5(3) . . . . ?
B7 B5 B1 B3 38.2(3) . . . . ?
B7 B1 B3 C1 135.7(3) . . . . ?
B7 B1 B3 B9 37.6(3) . . . . ?
B7 B1 B3 B4 101.8(3) . . . . ?
B7 B9 B4 C1 -2.1(3) . . . . ?
B7 B9 B4 B2 -63.9(3) . . . . ?
B7 B9 B4 B3 37.0(3) . . . . ?
B7 B9 B4 B8 -101.4(3) . . . . ?
B7 B9 B3 C1 -99.4(3) . . . . ?
B7 B9 B3 B1 -37.3(2) . . . . ?
B7 B9 B3 B4 -138.7(3) . . . . ?
B7 B9 B8 B10 -37.7(3) . . . . ?
B7 B9 B8 B6 0.2(4) . . . . ?
B7 B9 B8 B2 63.1(4) . . . . ?
B7 B9 B8 B4 100.6(3) . . . . ?
B2 C2 C1 Si2 111.2(2) . . . . ?
B2 C2 C1 B1 -144.8(3) . . . . ?
B2 C2 C1 B4 -38.6(2) . . . . ?
B2 C2 C1 B3 -105.2(3) . . . . ?
B2 C2 B6 B10 102.1(3) . . . . ?
B2 C2 B6 B5 141.7(2) . . . . ?
B2 C2 B6 B8 39.1(2) . . . . ?
B2 C2 B5 B10 2.1(3) . . . . ?
B2 C2 B5 B6 -36.8(2) . . . . ?
B2 C2 B5 B1 104.5(3) . . . . ?
B2 C2 B5 B7 64.9(3) . . . . ?
B2 C2 B1 C1 33.3(2) . . . . ?
B2 C2 B1 B5 -105.4(3) . . . . ?
B2 C2 B1 B7 -65.7(3) . . . . ?
B2 C2 B1 B3 -3.1(3) . . . . ?
B2 C1 B1 C2 -32.9(2) . . . . ?
B2 C1 B1 B5 2.9(3) . . . . ?
B2 C1 B1 B7 65.8(3) . . . . ?
B2 C1 B1 B3 104.7(3) . . . . ?
B2 C1 B4 B9 -101.5(3) . . . . ?
B2 C1 B4 B3 -141.0(3) . . . . ?
B2 C1 B4 B8 -39.3(3) . . . . ?
B2 C1 B3 B1 -104.7(3) . . . . ?
B2 C1 B3 B9 -2.9(4) . . . . ?
B2 C1 B3 B7 -65.9(3) . . . . ?
B2 C1 B3 B4 37.1(3) . . . . ?
B2 B6 B5 C2 34.2(2) . . . . ?
B2 B6 B5 B10 -101.3(3) . . . . ?
B2 B6 B5 B1 -0.3(3) . . . . ?
B2 B6 B5 B7 -63.5(3) . . . . ?
B2 B6 B8 B10 138.8(3) . . . . ?
B2 B6 B8 B9 100.9(3) . . . . ?
B2 B6 B8 B4 37.5(3) . . . . ?
B2 B4 B3 C1 -34.6(2) . . . . ?
B2 B4 B3 B1 -0.6(4) . . . . ?
B2 B4 B3 B9 100.2(3) . . . . ?
B2 B4 B3 B7 62.9(3) . . . . ?
B2 B4 B8 B10 -100.6(3) . . . . ?
B2 B4 B8 B6 -37.4(3) . . . . ?
B2 B4 B8 B9 -137.9(3) . . . . ?
C45 C39 C40 C41 -178.6(3) . . . . ?
B4 C1 B1 C2 -101.2(3) . . . . ?
B4 C1 B1 B5 -65.4(3) . . . . ?
B4 C1 B1 B7 -2.5(3) . . . . ?
B4 C1 B1 B3 36.4(3) . . . . ?
B4 C1 B2 C2 138.6(3) . . . . ?
B4 C1 B2 B6 102.2(3) . . . . ?
B4 C1 B2 B8 39.6(3) . . . . ?
B4 C1 B3 B1 -141.8(3) . . . . ?
B4 C1 B3 B9 -40.0(3) . . . . ?
B4 C1 B3 B7 -103.0(3) . . . . ?
B4 B9 B7 B10 101.2(3) . . . . ?
B4 B9 B7 B5 63.8(3) . . . . ?
B4 B9 B7 B1 0.6(4) . . . . ?
B4 B9 B7 B3 -36.7(2) . . . . ?
B4 B9 B3 C1 39.3(2) . . . . ?
B4 B9 B3 B1 101.4(3) . . . . ?
B4 B9 B3 B7 138.7(3) . . . . ?
B4 B9 B8 B10 -138.2(3) . . . . ?
B4 B9 B8 B6 -100.3(3) . . . . ?
B4 B9 B8 B2 -37.5(3) . . . . ?
B4 B2 B8 B10 100.9(3) . . . . ?
B4 B2 B8 B6 137.7(3) . . . . ?
B4 B2 B8 B9 37.7(3) . . . . ?
B3 C1 B1 C2 -137.7(3) . . . . ?
B3 C1 B1 B5 -101.8(3) . . . . ?
B3 C1 B1 B7 -39.0(2) . . . . ?
B3 C1 B2 C2 101.6(3) . . . . ?
B3 C1 B2 B6 65.2(3) . . . . ?
B3 C1 B2 B4 -37.0(3) . . . . ?
B3 C1 B2 B8 2.5(3) . . . . ?
B3 C1 B4 B9 39.5(2) . . . . ?
B3 C1 B4 B2 141.0(3) . . . . ?
B3 C1 B4 B8 101.7(3) . . . . ?
B3 B1 B7 B10 -99.9(3) . . . . ?
B3 B1 B7 B5 -137.3(3) . . . . ?
B3 B1 B7 B9 -37.1(3) . . . . ?
B3 B9 B7 B10 137.9(3) . . . . ?
B3 B9 B7 B5 100.5(3) . . . . ?
B3 B9 B7 B1 37.4(2) . . . . ?
B3 B9 B4 C1 -39.1(2) . . . . ?
B3 B9 B4 B2 -100.9(3) . . . . ?
B3 B9 B4 B8 -138.3(3) . . . . ?
B3 B9 B8 B10 -101.2(3) . . . . ?
B3 B9 B8 B6 -63.3(4) . . . . ?
B3 B9 B8 B2 -0.5(4) . . . . ?
B3 B9 B8 B4 37.0(3) . . . . ?
B3 B4 B8 B10 0.2(3) . . . . ?
B3 B4 B8 B6 63.3(3) . . . . ?
B3 B4 B8 B9 -37.1(2) . . . . ?
B3 B4 B8 B2 100.8(3) . . . . ?
C46 C41 C40 C39 179.2(3) . . . . ?
C46 C41 C42 C43 178.6(3) . . . . ?
B8 B10 B6 C2 -99.5(3) . . . . ?
B8 B10 B6 B5 -138.7(3) . . . . ?
B8 B10 B6 B2 -37.2(3) . . . . ?
B8 B10 B5 C2 -1.1(3) . . . . ?
B8 B10 B5 B6 36.9(3) . . . . ?
B8 B10 B5 B1 -63.4(3) . . . . ?
B8 B10 B5 B7 -100.9(3) . . . . ?
B8 B10 B9 B7 138.2(3) . . . . ?
B8 B10 B9 B4 37.5(3) . . . . ?
B8 B10 B9 B3 100.5(3) . . . . ?
B8 B10 B7 B5 100.6(3) . . . . ?
B8 B10 B7 B1 63.1(3) . . . . ?
B8 B10 B7 B9 -37.4(3) . . . . ?
B8 B10 B7 B3 -0.2(3) . . . . ?
B8 B6 B5 C2 98.2(3) . . . . ?
B8 B6 B5 B10 -37.2(3) . . . . ?
B8 B6 B5 B1 63.8(3) . . . . ?
B8 B6 B5 B7 0.6(4) . . . . ?
B8 B6 B2 C2 -135.8(3) . . . . ?
B8 B6 B2 C1 -99.4(3) . . . . ?
B8 B6 B2 B4 -38.0(3) . . . . ?
B8 B9 B7 B10 37.5(3) . . . . ?
B8 B9 B7 B5 0.1(4) . . . . ?
B8 B9 B7 B1 -63.0(3) . . . . ?
B8 B9 B7 B3 -100.4(3) . . . . ?
B8 B9 B4 C1 99.3(3) . . . . ?
B8 B9 B4 B2 37.4(3) . . . . ?
B8 B9 B4 B3 138.3(3) . . . . ?
B8 B9 B3 C1 2.0(4) . . . . ?
B8 B9 B3 B1 64.1(3) . . . . ?
B8 B9 B3 B7 101.4(3) . . . . ?
B8 B9 B3 B4 -37.3(3) . . . . ?
B8 B2 B4 C1 -135.1(3) . . . . ?
B8 B2 B4 B9 -37.4(3) . . . . ?
B8 B2 B4 B3 -100.5(3) . . . . ?
B8 B4 B3 C1 -97.8(3) . . . . ?
B8 B4 B3 B1 -63.8(3) . . . . ?
B8 B4 B3 B9 37.0(2) . . . . ?
B8 B4 B3 B7 -0.3(3) . . . . ?
C55 C50 C51 C52 178.8(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 457 80 ' '
2 0.162 0.444 0.016 13 0 ' '
3 0.189 0.289 -0.001 8 0 ' '
4 0.838 0.556 0.984 13 0 ' '
5 0.811 0.711 0.000 8 0 ' '
