# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2111076'
loop_
_audit_author_name
_audit_author_address
'Changkai Shan'
;TU Berlin
Germany
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2025-05-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H85 B10 Cu N6 Si3'
_chemical_formula_sum            'C55 H85 B10 Cl0 Cu N6 Si3'
_chemical_formula_weight         1086.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9122(6)
_cell_length_b                   14.0705(7)
_cell_length_c                   19.0390(9)
_cell_angle_alpha                105.727(4)
_cell_angle_beta                 99.055(4)
_cell_angle_gamma                103.428(4)
_cell_volume                     3391.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.4790
_cell_measurement_theta_min      3.3280
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.782
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_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_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8254
_reflns_number_total             12068
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      0.976
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 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_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_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) . . . . ?

_platon_squeeze_details          ?
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 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CU-4348
_database_code_depnum_ccdc_archive 'CCDC 2123117'
loop_
_audit_author_name
_audit_author_address
'Changkai Shan'
;TU Berlin
Germany
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        NacNacCu-CO
_chemical_name_common            ?
_chemical_melting_point          378.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H29 Cu N2 O'
_chemical_formula_weight         425.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6854(3)
_cell_length_b                   9.9657(3)
_cell_length_c                   13.5329(5)
_cell_angle_alpha                70.233(3)
_cell_angle_beta                 83.025(3)
_cell_angle_gamma                79.949(3)
_cell_volume                     1082.95(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5161
_cell_measurement_theta_min      6.4510
_cell_measurement_theta_max      72.4290

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_T_min  0.65613
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7074
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         6.049
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_full        67.493
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3858
_reflns_number_gt                3737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+0.9131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3858
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31634(3) 0.60266(3) 0.52223(2) 0.01868(14) Uani 1 1 d . . . . .
O1 O 0.2964(2) 0.34013(19) 0.47699(14) 0.0340(4) Uani 1 1 d . . . . .
N1 N 0.2984(2) 0.65543(19) 0.64825(13) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.3105(2) 0.79140(19) 0.41760(13) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.2728(3) 0.5529(2) 0.75153(16) 0.0197(4) Uani 1 1 d . . . . .
C16 C 0.2894(3) 0.8116(2) 0.30982(16) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.3940(3) 0.4998(2) 0.82031(16) 0.0219(4) Uani 1 1 d . . . . .
C21 C 0.4155(3) 0.8296(2) 0.23385(16) 0.0211(4) Uani 1 1 d . . . . .
C3 C 0.2900(3) 0.7921(2) 0.64240(16) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.3602(3) 0.4092(2) 0.92240(17) 0.0240(5) Uani 1 1 d . . . . .
H11 H 0.4408 0.3750 0.9702 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3037(3) 0.9090(2) 0.44422(16) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.1244(3) 0.5114(2) 0.78309(17) 0.0226(5) Uani 1 1 d . . . . .
C20 C 0.3868(3) 0.8525(2) 0.12980(17) 0.0259(5) Uani 1 1 d . . . . .
H20 H 0.4711 0.8680 0.0774 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1393(3) 0.8112(2) 0.28244(17) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.3097(3) 0.4382(3) 0.49619(16) 0.0233(5) Uani 1 1 d . . . . .
C9 C 0.0978(3) 0.4182(2) 0.88519(17) 0.0249(5) Uani 1 1 d . . . . .
H9 H -0.0027 0.3887 0.9066 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2139(3) 0.3677(2) 0.95612(17) 0.0253(5) Uani 1 1 d . . . . .
C13 C -0.0056(3) 0.5662(3) 0.7092(2) 0.0321(5) Uani 1 1 d . . . . .
H13A H -0.0226 0.6718 0.6852 0.048 Uiso 1 1 calc R U . . .
H13B H -0.1020 0.5301 0.7458 0.048 Uiso 1 1 calc R U . . .
H13C H 0.0231 0.5324 0.6484 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3024(3) 0.9078(2) 0.54859(17) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.3109 0.9972 0.5567 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2574(3) 0.8323(3) 0.74212(18) 0.0320(6) Uani 1 1 d . . . . .
H2A H 0.1612 0.7969 0.7798 0.048 Uiso 1 1 calc R U . . .
H2B H 0.2447 0.9374 0.7240 0.048 Uiso 1 1 calc R U . . .
H2C H 0.3453 0.7887 0.7871 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2396(3) 0.8532(3) 0.10055(17) 0.0300(5) Uani 1 1 d . . . . .
C14 C 0.5578(3) 0.5354(3) 0.78697(19) 0.0309(5) Uani 1 1 d . . . . .
H14A H 0.6092 0.4806 0.7411 0.046 Uiso 1 1 calc R U . . .
H14B H 0.6174 0.5100 0.8494 0.046 Uiso 1 1 calc R U . . .
H14C H 0.5535 0.6387 0.7488 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2902(3) 1.0561(3) 0.36072(18) 0.0318(6) Uani 1 1 d . . . . .
H6A H 0.3813 1.0606 0.3099 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2864 1.1302 0.3939 0.048 Uiso 1 1 calc R U . . .
H6C H 0.1943 1.0728 0.3243 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5797(3) 0.8203(3) 0.26259(19) 0.0295(5) Uani 1 1 d . . . . .
H23A H 0.6293 0.7195 0.2837 0.044 Uiso 1 1 calc R U . . .
H23B H 0.5767 0.8579 0.3211 0.044 Uiso 1 1 calc R U . . .
H23C H 0.6401 0.8774 0.2017 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1166(3) 0.8304(3) 0.17796(18) 0.0275(5) Uani 1 1 d . . . . .
H18 H 0.0155 0.8278 0.1592 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0037(3) 0.7892(3) 0.3643(2) 0.0348(6) Uani 1 1 d . . . . .
H22A H -0.0909 0.7894 0.3315 0.052 Uiso 1 1 calc R U . . .
H22B H -0.0135 0.8672 0.3949 0.052 Uiso 1 1 calc R U . . .
H22C H 0.0275 0.6966 0.4199 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1829(3) 0.2676(3) 1.06686(19) 0.0356(6) Uani 1 1 d . . . . .
H15A H 0.2038 0.1676 1.0673 0.053 Uiso 1 1 calc R U . . .
H15B H 0.0732 0.2898 1.0907 0.053 Uiso 1 1 calc R U . . .
H15C H 0.2516 0.2809 1.1141 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2131(4) 0.8717(4) -0.0120(2) 0.0499(8) Uani 1 1 d . . . . .
H24A H 0.2845 0.9345 -0.0599 0.075 Uiso 1 1 calc R U . . .
H24B H 0.1045 0.9151 -0.0265 0.075 Uiso 1 1 calc R U . . .
H24C H 0.2330 0.7774 -0.0225 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.801(2) . ?
Cu1 N1 1.9295(18) . ?
Cu1 N2 1.9308(18) . ?
O1 C1 1.120(3) . ?
N1 C3 1.327(3) . ?
N1 C7 1.444(3) . ?
N2 C5 1.328(3) . ?
N2 C16 1.434(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.402(3) . ?
C16 C17 1.399(3) . ?
C16 C21 1.400(3) . ?
C12 C11 1.400(3) . ?
C12 C14 1.505(3) . ?
C21 C20 1.395(3) . ?
C21 C23 1.502(3) . ?
C3 C4 1.404(3) . ?
C3 C2 1.515(3) . ?
C11 C10 1.381(3) . ?
C11 H11 0.9500 . ?
C5 C4 1.407(3) . ?
C5 C6 1.514(3) . ?
C8 C9 1.398(3) . ?
C8 C13 1.504(3) . ?
C20 C19 1.381(4) . ?
C20 H20 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C22 1.507(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.516(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C19 C18 1.394(4) . ?
C19 C24 1.513(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 N1 134.33(9) . . ?
C1 Cu1 N2 125.37(9) . . ?
N1 Cu1 N2 99.65(8) . . ?
C3 N1 C7 116.85(17) . . ?
C3 N1 Cu1 120.69(14) . . ?
C7 N1 Cu1 121.96(14) . . ?
C5 N2 C16 117.17(17) . . ?
C5 N2 Cu1 121.60(14) . . ?
C16 N2 Cu1 120.57(14) . . ?
C8 C7 C12 120.6(2) . . ?
C8 C7 N1 119.05(19) . . ?
C12 C7 N1 120.3(2) . . ?
C17 C16 C21 120.60(19) . . ?
C17 C16 N2 118.26(19) . . ?
C21 C16 N2 121.1(2) . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 C14 119.7(2) . . ?
C7 C12 C14 122.1(2) . . ?
C20 C21 C16 118.4(2) . . ?
C20 C21 C23 119.9(2) . . ?
C16 C21 C23 121.60(19) . . ?
N1 C3 C4 124.96(19) . . ?
N1 C3 C2 119.47(19) . . ?
C4 C3 C2 115.5(2) . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
N2 C5 C4 123.8(2) . . ?
N2 C5 C6 120.25(19) . . ?
C4 C5 C6 115.9(2) . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 C13 120.9(2) . . ?
C9 C8 C13 120.2(2) . . ?
C19 C20 C21 122.1(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 C22 120.2(2) . . ?
C16 C17 C22 120.8(2) . . ?
O1 C1 Cu1 175.3(2) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C15 120.7(2) . . ?
C9 C10 C15 121.2(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C4 C5 128.7(2) . . ?
C3 C4 H4 115.6 . . ?
C5 C4 H4 115.6 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 C24 121.0(2) . . ?
C18 C19 C24 120.4(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.078



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2111077'
loop_
_audit_author_name
_audit_author_address
'Changkai Shan'
;TU Berlin
Germany
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2025-05-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H97 B10 N6 Ni Si3, 2(C7 H8)'
_chemical_formula_sum            'C75 H113 B10 N6 Ni Si3'
_chemical_formula_weight         1349.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2917(4)
_cell_length_b                   15.5689(2)
_cell_length_c                   25.7309(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.870(2)
_cell_angle_gamma                90
_cell_volume                     7779.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5070
_cell_measurement_theta_min      3.5440
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82729
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14261
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         3.590
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5782
_reflns_number_total             6912
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.052
_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)+(0.0783P)²+2.9488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_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. Restrained distances
 C26-C21 \\sim C26B-C21
 with sigma of 0.02
 C27B-C26B \\sim C26-C27
 with sigma of 0.02
 C26-C28 \\sim C28B-C26B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26 \\sim C28 \\sim C27: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C26B \\sim C28B \\sim C27B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Others
 Fixed Sof: C26(0.5) H26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C28(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) C26B(0.5) H26B(0.5) C27B(0.5) H27D(0.5)
 H27E(0.5) H27F(0.5) C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C26(H26), C26B(H26B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C17(H17), C22(H22), C23(H23),
 C24(H24), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F), C32(H32A,H32B,H32C)
5.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4A), B5(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.47584(3) 0.7500 0.02436(13) Uani 1 2 d S T P . .
Si1 Si 0.5000 0.32938(4) 0.7500 0.02847(18) Uani 1 2 d S T P . .
Si2 Si 0.47634(2) 0.22430(3) 0.68840(2) 0.02189(13) Uani 1 1 d . . . . .
N1 N 0.51081(8) 0.21787(10) 0.62903(6) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.40356(8) 0.21504(11) 0.62552(6) 0.0268(3) Uani 1 1 d . . . . .
N3 N 0.54899(8) 0.55826(10) 0.71966(6) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.48384(10) 0.10803(12) 0.71618(7) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.44713(10) 0.21170(12) 0.59524(7) 0.0259(4) Uani 1 1 d . . . . .
C3 C 0.42854(10) 0.19654(14) 0.53538(8) 0.0300(4) Uani 1 1 d . . . . .
C4 C 0.43558(12) 0.11317(15) 0.51789(9) 0.0377(5) Uani 1 1 d . . . . .
H4 H 0.4508 0.0682 0.5435 0.045 Uiso 1 1 calc R U . . .
C5 C 0.42001(14) 0.09673(17) 0.46247(10) 0.0468(6) Uani 1 1 d . . . . .
H5 H 0.4248 0.0401 0.4503 0.056 Uiso 1 1 calc R U . . .
C6 C 0.39778(12) 0.16172(18) 0.42503(9) 0.0447(6) Uani 1 1 d . . . . .
H6 H 0.3874 0.1498 0.3873 0.054 Uiso 1 1 calc R U . . .
C7 C 0.39057(11) 0.24439(17) 0.44245(8) 0.0384(5) Uani 1 1 d . . . . .
H7 H 0.3752 0.2892 0.4167 0.046 Uiso 1 1 calc R U . . .
C8 C 0.40588(10) 0.26172(14) 0.49765(8) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.4008 0.3184 0.5096 0.039 Uiso 1 1 calc R U . . .
C9 C 0.57840(10) 0.22763(13) 0.61716(8) 0.0289(4) Uani 1 1 d . . . . .
C10 C 0.60858(11) 0.13987(15) 0.61032(10) 0.0393(5) Uani 1 1 d . . . . .
H10A H 0.6164 0.1069 0.6440 0.059 Uiso 1 1 calc R U . . .
H10B H 0.6524 0.1477 0.6020 0.059 Uiso 1 1 calc R U . . .
H10C H 0.5763 0.1087 0.5805 0.059 Uiso 1 1 calc R U . . .
C11 C 0.57153(11) 0.28107(15) 0.56618(9) 0.0372(5) Uani 1 1 d . . . . .
H11A H 0.5461 0.2482 0.5341 0.056 Uiso 1 1 calc R U . . .
H11B H 0.6175 0.2951 0.5634 0.056 Uiso 1 1 calc R U . . .
H11C H 0.5466 0.3343 0.5683 0.056 Uiso 1 1 calc R U . . .
C12 C 0.62639(11) 0.27464(15) 0.66542(9) 0.0359(5) Uani 1 1 d . . . . .
H12A H 0.6079 0.3320 0.6685 0.054 Uiso 1 1 calc R U . . .
H12B H 0.6721 0.2800 0.6601 0.054 Uiso 1 1 calc R U . . .
H12C H 0.6300 0.2422 0.6988 0.054 Uiso 1 1 calc R U . . .
C13 C 0.32719(10) 0.22207(14) 0.60910(8) 0.0297(4) Uani 1 1 d . . . . .
C14 C 0.30674(11) 0.31323(15) 0.58922(9) 0.0370(5) Uani 1 1 d . . . . .
H14A H 0.3303 0.3543 0.6173 0.055 Uiso 1 1 calc R U . . .
H14B H 0.2568 0.3200 0.5815 0.055 Uiso 1 1 calc R U . . .
H14C H 0.3200 0.3239 0.5561 0.055 Uiso 1 1 calc R U . . .
C15 C 0.30462(10) 0.20562(15) 0.66005(8) 0.0346(5) Uani 1 1 d . . . . .
H15A H 0.3142 0.1457 0.6715 0.052 Uiso 1 1 calc R U . . .
H15B H 0.2551 0.2168 0.6521 0.052 Uiso 1 1 calc R U . . .
H15C H 0.3301 0.2438 0.6893 0.052 Uiso 1 1 calc R U . . .
C16 C 0.29316(11) 0.15558(16) 0.56589(9) 0.0388(5) Uani 1 1 d . . . . .
H16A H 0.3025 0.1701 0.5316 0.058 Uiso 1 1 calc R U . . .
H16B H 0.2433 0.1555 0.5605 0.058 Uiso 1 1 calc R U . . .
H16C H 0.3119 0.0985 0.5779 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5000 0.68230(17) 0.7500 0.0328(6) Uani 1 2 d S T P . .
H17 H 0.5000 0.7433 0.7500 0.039 Uiso 1 2 calc R U P . .
C18 C 0.54278(11) 0.64320(13) 0.72304(8) 0.0295(4) Uani 1 1 d . . . . .
C19 C 0.58157(14) 0.70384(14) 0.69630(10) 0.0407(5) Uani 1 1 d . . . . .
H19A H 0.6279 0.6811 0.7004 0.061 Uiso 1 1 calc R U . . .
H19B H 0.5851 0.7604 0.7136 0.061 Uiso 1 1 calc R U . . .
H19C H 0.5568 0.7092 0.6576 0.061 Uiso 1 1 calc R U . . .
C20 C 0.59040(10) 0.53000(12) 0.68657(8) 0.0297(4) Uani 1 1 d . . . . .
C21 C 0.65916(12) 0.50547(14) 0.71106(11) 0.0402(5) Uani 1 1 d D . . . .
C22 C 0.70025(13) 0.48725(16) 0.67750(13) 0.0503(6) Uani 1 1 d . . . . .
H22 H 0.7470 0.4713 0.6933 0.060 Uiso 1 1 calc R U . . .
C23 C 0.67430(15) 0.49201(16) 0.62196(13) 0.0533(7) Uani 1 1 d . . . . .
H23 H 0.7036 0.4815 0.5998 0.064 Uiso 1 1 calc R U . . .
C24 C 0.60576(15) 0.51205(16) 0.59817(11) 0.0474(6) Uani 1 1 d . . . . .
H24 H 0.5881 0.5130 0.5597 0.057 Uiso 1 1 calc R U . . .
C25 C 0.56194(12) 0.53100(13) 0.62969(9) 0.0348(4) Uani 1 1 d . . . . .
C29 C 0.48609(12) 0.54998(15) 0.60466(8) 0.0382(5) Uani 1 1 d . . . . .
H29 H 0.4709 0.5860 0.6312 0.046 Uiso 1 1 calc R U . . .
C30 C 0.44474(16) 0.4675(2) 0.59706(15) 0.0658(9) Uani 1 1 d . . . . .
H30A H 0.4581 0.4305 0.5710 0.099 Uiso 1 1 calc R U . . .
H30B H 0.3955 0.4809 0.5833 0.099 Uiso 1 1 calc R U . . .
H30C H 0.4538 0.4376 0.6320 0.099 Uiso 1 1 calc R U . . .
C31 C 0.46941(16) 0.5998(2) 0.55165(11) 0.0566(7) Uani 1 1 d . . . . .
H31A H 0.4951 0.6540 0.5574 0.085 Uiso 1 1 calc R U . . .
H31B H 0.4199 0.6119 0.5391 0.085 Uiso 1 1 calc R U . . .
H31C H 0.4825 0.5656 0.5242 0.085 Uiso 1 1 calc R U . . .
B1 B 0.56804(12) 0.07872(14) 0.74426(9) 0.0279(4) Uani 1 1 d . . . . .
H1 H 0.6128 0.1178 0.7405 0.033 Uiso 1 1 calc R U . . .
B2 B 0.42922(12) 0.02187(14) 0.69524(9) 0.0308(5) Uani 1 1 d . . . . .
H2 H 0.3826 0.0228 0.6590 0.037 Uiso 1 1 calc R U . . .
B3 B 0.51346(12) 0.02149(14) 0.68836(9) 0.0304(5) Uani 1 1 d . . . . .
H3 H 0.5222 0.0219 0.6473 0.037 Uiso 1 1 calc R U . . .
B4 B 0.48214(13) -0.07065(15) 0.71404(10) 0.0358(5) Uani 1 1 d . . . . .
H4A H 0.4703 -0.1319 0.6903 0.043 Uiso 1 1 calc R U . . .
B5 B 0.56893(13) -0.03522(15) 0.74414(10) 0.0342(5) Uani 1 1 d . . . . .
H5A H 0.6144 -0.0726 0.7402 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6924(9) 0.4998(9) 0.7707(5) 0.072(6) Uani 0.5 1 d D U P A 1
H26 H 0.6559 0.5026 0.7898 0.086 Uiso 0.5 1 calc R U P A 1
C27 C 0.7294(7) 0.4146(7) 0.7833(5) 0.079(3) Uani 0.5 1 d D U P A 1
H27A H 0.6974 0.3680 0.7676 0.119 Uiso 0.5 1 calc R U P A 1
H27B H 0.7467 0.4071 0.8227 0.119 Uiso 0.5 1 calc R U P A 1
H27C H 0.7681 0.4136 0.7677 0.119 Uiso 0.5 1 calc R U P A 1
C28 C 0.7386(7) 0.5758(8) 0.7868(6) 0.138(6) Uani 0.5 1 d D U P A 1
H28A H 0.7738 0.5745 0.7675 0.207 Uiso 0.5 1 calc R U P A 1
H28B H 0.7610 0.5744 0.8261 0.207 Uiso 0.5 1 calc R U P A 1
H28C H 0.7114 0.6286 0.7774 0.207 Uiso 0.5 1 calc R U P A 1
C26B C 0.6838(7) 0.5015(6) 0.7738(3) 0.037(3) Uani 0.5 1 d D U P A 2
H26B H 0.6446 0.4790 0.7861 0.045 Uiso 0.5 1 calc R U P A 2
C27B C 0.7464(4) 0.4429(6) 0.7984(4) 0.0487(18) Uani 0.5 1 d D U P A 2
H27D H 0.7371 0.3854 0.7825 0.073 Uiso 0.5 1 calc R U P A 2
H27E H 0.7548 0.4393 0.8378 0.073 Uiso 0.5 1 calc R U P A 2
H27F H 0.7871 0.4669 0.7905 0.073 Uiso 0.5 1 calc R U P A 2
C28B C 0.7047(4) 0.5889(6) 0.8018(3) 0.0579(17) Uani 0.5 1 d D U P A 2
H28D H 0.7388 0.6164 0.7870 0.087 Uiso 0.5 1 calc R U P A 2
H28E H 0.7246 0.5801 0.8409 0.087 Uiso 0.5 1 calc R U P A 2
H28F H 0.6639 0.6257 0.7953 0.087 Uiso 0.5 1 calc R U P A 2
C32 C 0.7590(3) 0.4470(4) 0.4748(3) 0.1223(19) Uani 1 1 d . . . . .
H32A H 0.7921 0.4794 0.4613 0.183 Uiso 1 1 calc R U . . .
H32B H 0.7308 0.4870 0.4886 0.183 Uiso 1 1 calc R U . . .
H32C H 0.7293 0.4130 0.4451 0.183 Uiso 1 1 calc R U . . .
C33 C 0.7971(3) 0.3883(3) 0.5196(2) 0.0967(13) Uani 1 1 d . . . . .
C34 C 0.7644(2) 0.3377(3) 0.5499(3) 0.1062(16) Uani 1 1 d . . . . .
H34 H 0.7157 0.3413 0.5419 0.127 Uiso 1 1 calc R U . . .
C35 C 0.7988(3) 0.2841(4) 0.5901(3) 0.1182(18) Uani 1 1 d . . . . .
H35 H 0.7742 0.2518 0.6097 0.142 Uiso 1 1 calc R U . . .
C36 C 0.8644(4) 0.2766(4) 0.6020(2) 0.1179(18) Uani 1 1 d . . . . .
H36 H 0.8880 0.2373 0.6293 0.142 Uiso 1 1 calc R U . . .
C37 C 0.9000(2) 0.3246(3) 0.57551(17) 0.0898(12) Uani 1 1 d . . . . .
H37 H 0.9487 0.3191 0.5860 0.108 Uiso 1 1 calc R U . . .
C38 C 0.8700(2) 0.3808(3) 0.53442(17) 0.0884(12) Uani 1 1 d . . . . .
H38 H 0.8967 0.4132 0.5167 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Si1 2.2803(8) . ?
Ni1 N3 1.9222(17) . ?
Ni1 N3 1.9221(16) 2_656 ?
Si1 Si2 2.2309(7) . ?
Si1 Si2 2.2309(7) 2_656 ?
Si2 N1 1.8583(16) . ?
Si2 N2 1.8530(16) . ?
Si2 C1 1.9360(19) . ?
Si2 C2 2.3046(19) . ?
N1 C2 1.335(3) . ?
N1 C9 1.497(2) . ?
N2 C2 1.338(3) . ?
N2 C13 1.487(2) . ?
N3 C18 1.334(3) . ?
N3 C20 1.428(3) . ?
C1 C1 1.672(3) 2_656 ?
C1 B1 1.724(3) 2_656 ?
C1 B1 1.713(3) . ?
C1 B2 1.724(3) . ?
C1 B3 1.714(3) . ?
C2 C3 1.494(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.528(3) . ?
C9 C11 1.525(3) . ?
C9 C12 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(3) . ?
C13 C15 1.531(3) . ?
C13 C16 1.529(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.398(2) . ?
C17 C18 1.398(2) 2_656 ?
C18 C19 1.516(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.407(3) . ?
C20 C25 1.409(3) . ?
C21 C22 1.393(4) . ?
C21 C26 1.489(12) . ?
C21 C26B 1.546(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(3) . ?
C25 C29 1.515(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.516(4) . ?
C29 C31 1.519(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B1 C1 1.725(3) 2_656 ?
B1 H1 1.1200 . ?
B1 B2 1.777(3) 2_656 ?
B1 B3 1.779(3) . ?
B1 B5 1.774(3) . ?
B2 B1 1.777(3) 2_656 ?
B2 H2 1.1200 . ?
B2 B3 1.769(3) . ?
B2 B4 1.778(3) . ?
B2 B5 1.786(3) 2_656 ?
B3 H3 1.1200 . ?
B3 B4 1.773(3) . ?
B3 B5 1.780(3) . ?
B4 B4 1.781(5) 2_656 ?
B4 H4A 1.1200 . ?
B4 B5 1.793(4) . ?
B4 B5 1.784(4) 2_656 ?
B5 B2 1.786(3) 2_656 ?
B5 B4 1.784(4) 2_656 ?
B5 H5A 1.1200 . ?
C26 H26 1.0000 . ?
C26 C27 1.512(13) . ?
C26 C28 1.492(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26B H26B 1.0000 . ?
C26B C27B 1.544(10) . ?
C26B C28B 1.539(9) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.497(8) . ?
C33 C34 1.404(7) . ?
C33 C38 1.422(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.354(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.280(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.353(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(7) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 Si1 131.88(5) . . ?
N3 Ni1 Si1 131.88(5) 2_656 . ?
N3 Ni1 N3 96.25(10) 2_656 . ?
Si2 Si1 Ni1 137.162(17) 2_656 . ?
Si2 Si1 Ni1 137.162(17) . . ?
Si2 Si1 Si2 85.68(3) . 2_656 ?
Si1 Si2 C2 137.62(5) . . ?
N1 Si2 Si1 124.67(5) . . ?
N1 Si2 C1 104.19(8) . . ?
N1 Si2 C2 35.40(7) . . ?
N2 Si2 Si1 129.06(6) . . ?
N2 Si2 N1 70.89(7) . . ?
N2 Si2 C1 101.94(8) . . ?
N2 Si2 C2 35.49(7) . . ?
C1 Si2 Si1 116.47(6) . . ?
C1 Si2 C2 105.86(7) . . ?
C2 N1 Si2 90.87(12) . . ?
C2 N1 C9 130.20(16) . . ?
C9 N1 Si2 138.41(12) . . ?
C2 N2 Si2 91.00(12) . . ?
C2 N2 C13 130.34(16) . . ?
C13 N2 Si2 138.00(13) . . ?
C18 N3 Ni1 124.44(14) . . ?
C18 N3 C20 115.30(16) . . ?
C20 N3 Ni1 119.98(12) . . ?
C1 C1 Si2 110.44(5) 2_656 . ?
C1 C1 B1 60.53(13) 2_656 2_656 ?
C1 C1 B1 61.25(13) 2_656 . ?
C1 C1 B2 110.35(13) 2_656 . ?
C1 C1 B3 110.82(13) 2_656 . ?
B1 C1 Si2 117.99(13) 2_656 . ?
B1 C1 Si2 111.52(12) . . ?
B1 C1 B1 112.68(15) . 2_656 ?
B1 C1 B2 113.37(15) . . ?
B1 C1 B3 62.55(13) . . ?
B2 C1 Si2 129.62(13) . . ?
B2 C1 B1 62.05(12) . 2_656 ?
B3 C1 Si2 125.46(13) . . ?
B3 C1 B1 112.74(15) . 2_656 ?
B3 C1 B2 61.93(13) . . ?
N1 C2 Si2 53.73(9) . . ?
N1 C2 N2 107.23(16) . . ?
N1 C2 C3 126.13(17) . . ?
N2 C2 Si2 53.50(9) . . ?
N2 C2 C3 126.46(17) . . ?
C3 C2 Si2 175.79(15) . . ?
C4 C3 C2 117.44(19) . . ?
C8 C3 C2 122.61(19) . . ?
C8 C3 C4 119.94(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.96(19) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 120.2(2) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N1 C9 C10 110.75(16) . . ?
N1 C9 C11 111.73(16) . . ?
N1 C9 C12 106.80(15) . . ?
C11 C9 C10 109.17(17) . . ?
C12 C9 C10 109.91(18) . . ?
C12 C9 C11 108.42(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 108.88(16) . . ?
N2 C13 C15 106.88(15) . . ?
N2 C13 C16 111.72(17) . . ?
C14 C13 C15 108.85(18) . . ?
C14 C13 C16 111.39(17) . . ?
C16 C13 C15 108.98(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17 115.8 . . ?
C18 C17 H17 115.8 2_656 . ?
C18 C17 C18 128.4(3) 2_656 . ?
N3 C18 C17 123.24(19) . . ?
N3 C18 C19 121.10(19) . . ?
C17 C18 C19 115.66(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 119.68(19) . . ?
C21 C20 C25 121.5(2) . . ?
C25 C20 N3 118.76(18) . . ?
C20 C21 C26 124.8(8) . . ?
C20 C21 C26B 117.1(6) . . ?
C22 C21 C20 118.2(2) . . ?
C22 C21 C26 117.0(8) . . ?
C22 C21 C26B 124.7(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C29 120.22(19) . . ?
C24 C25 C20 117.5(2) . . ?
C24 C25 C29 122.2(2) . . ?
C25 C29 H29 107.2 . . ?
C25 C29 C30 110.2(2) . . ?
C25 C29 C31 114.5(2) . . ?
C30 C29 H29 107.2 . . ?
C30 C29 C31 110.2(2) . . ?
C31 C29 H29 107.2 . . ?
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 . . ?
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 . . ?
C1 B1 C1 58.22(13) . 2_656 ?
C1 B1 H1 123.6 . . ?
C1 B1 H1 123.8 2_656 . ?
C1 B1 B2 106.02(15) . 2_656 ?
C1 B1 B2 58.95(12) 2_656 2_656 ?
C1 B1 B3 58.78(12) . . ?
C1 B1 B3 105.45(16) 2_656 . ?
C1 B1 B5 105.97(16) . . ?
C1 B1 B5 105.90(16) 2_656 . ?
B2 B1 H1 121.7 2_656 . ?
B2 B1 B3 108.22(16) 2_656 . ?
B3 B1 H1 122.1 . . ?
B5 B1 H1 122.3 . . ?
B5 B1 B2 60.39(13) . 2_656 ?
B5 B1 B3 60.14(13) . . ?
C1 B2 B1 58.99(12) . 2_656 ?
C1 B2 H2 124.2 . . ?
C1 B2 B3 58.77(12) . . ?
C1 B2 B4 105.22(16) . . ?
C1 B2 B5 105.40(15) . 2_656 ?
B1 B2 H2 121.8 2_656 . ?
B1 B2 B4 107.60(16) 2_656 . ?
B1 B2 B5 59.72(13) 2_656 2_656 ?
B3 B2 B1 107.68(15) . 2_656 ?
B3 B2 H2 121.6 . . ?
B3 B2 B4 59.97(13) . . ?
B3 B2 B5 108.04(17) . 2_656 ?
B4 B2 H2 122.3 . . ?
B4 B2 B5 60.08(14) . 2_656 ?
B5 B2 H2 122.2 2_656 . ?
C1 B3 B1 58.68(11) . . ?
C1 B3 B2 59.30(12) . . ?
C1 B3 H3 124.0 . . ?
C1 B3 B4 105.86(16) . . ?
C1 B3 B5 105.62(15) . . ?
B1 B3 H3 121.8 . . ?
B1 B3 B5 59.79(13) . . ?
B2 B3 B1 108.07(15) . . ?
B2 B3 H3 121.1 . . ?
B2 B3 B4 60.26(13) . . ?
B2 B3 B5 108.91(17) . . ?
B4 B3 B1 108.07(16) . . ?
B4 B3 H3 121.9 . . ?
B4 B3 B5 60.61(14) . . ?
B5 B3 H3 121.8 . . ?
B2 B4 B4 108.31(15) . 2_656 ?
B2 B4 H4A 121.7 . . ?
B2 B4 B5 107.96(16) . . ?
B2 B4 B5 60.19(13) . 2_656 ?
B3 B4 B2 59.77(13) . . ?
B3 B4 B4 107.80(15) . 2_656 ?
B3 B4 H4A 122.0 . . ?
B3 B4 B5 107.97(16) . 2_656 ?
B3 B4 B5 59.91(14) . . ?
B4 B4 H4A 121.6 2_656 . ?
B4 B4 B5 60.38(16) 2_656 2_656 ?
B4 B4 B5 59.90(16) 2_656 . ?
B5 B4 H4A 121.4 2_656 . ?
B5 B4 H4A 121.7 . . ?
B5 B4 B5 108.30(17) 2_656 . ?
B1 B5 B2 59.90(12) . 2_656 ?
B1 B5 B3 60.07(12) . . ?
B1 B5 B4 107.46(17) . 2_656 ?
B1 B5 B4 107.41(16) . . ?
B1 B5 H5A 121.9 . . ?
B2 B5 B4 107.43(17) 2_656 . ?
B2 B5 H5A 121.9 2_656 . ?
B3 B5 B2 107.78(16) . 2_656 ?
B3 B5 B4 107.31(17) . 2_656 ?
B3 B5 B4 59.49(13) . . ?
B3 B5 H5A 122.0 . . ?
B4 B5 B2 59.73(14) 2_656 2_656 ?
B4 B5 B4 59.72(17) 2_656 . ?
B4 B5 H5A 122.2 . . ?
B4 B5 H5A 122.1 2_656 . ?
C21 C26 H26 109.0 . . ?
C21 C26 C27 108.7(10) . . ?
C21 C26 C28 107.4(10) . . ?
C27 C26 H26 109.0 . . ?
C28 C26 H26 109.0 . . ?
C28 C26 C27 113.8(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C26B H26B 107.4 . . ?
C27B C26B C21 115.4(9) . . ?
C27B C26B H26B 107.4 . . ?
C28B C26B C21 114.5(6) . . ?
C28B C26B H26B 107.4 . . ?
C28B C26B C27B 104.4(7) . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C34 C33 C32 123.4(5) . . ?
C34 C33 C38 115.2(5) . . ?
C38 C33 C32 121.4(5) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.3(5) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 118.0 . . ?
C36 C37 C38 123.9(5) . . ?
C38 C37 H37 118.0 . . ?
C33 C38 H38 121.5 . . ?
C37 C38 C33 117.1(5) . . ?
C37 C38 H38 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N3 C18 C17 0.8(3) . . . . ?
Ni1 N3 C18 C19 -177.92(15) . . . . ?
Ni1 N3 C20 C21 -86.3(2) . . . . ?
Ni1 N3 C20 C25 96.38(19) . . . . ?
Si1 Si2 N1 C2 -125.26(10) . . . . ?
Si1 Si2 N1 C9 46.5(2) . . . . ?
Si1 Si2 N2 C2 120.04(11) . . . . ?
Si1 Si2 N2 C13 -50.8(2) . . . . ?
Si2 N1 C2 N2 0.58(15) . . . . ?
Si2 N1 C2 C3 -174.78(18) . . . . ?
Si2 N1 C9 C10 102.7(2) . . . . ?
Si2 N1 C9 C11 -135.32(18) . . . . ?
Si2 N1 C9 C12 -16.9(3) . . . . ?
Si2 N2 C2 N1 -0.59(15) . . . . ?
Si2 N2 C2 C3 174.76(18) . . . . ?
Si2 N2 C13 C14 94.6(2) . . . . ?
Si2 N2 C13 C15 -22.9(3) . . . . ?
Si2 N2 C13 C16 -141.99(17) . . . . ?
Si2 C1 B1 C1 102.24(8) . . . 2_656 ?
Si2 C1 B1 B2 138.23(13) . . . 2_656 ?
Si2 C1 B1 B3 -119.86(14) . . . . ?
Si2 C1 B1 B5 -158.68(13) . . . . ?
Si2 C1 B2 B1 -104.51(18) . . . 2_656 ?
Si2 C1 B2 B3 114.33(18) . . . . ?
Si2 C1 B2 B4 153.84(14) . . . . ?
Si2 C1 B2 B5 -143.62(15) . . . 2_656 ?
Si2 C1 B3 B1 97.90(16) . . . . ?
Si2 C1 B3 B2 -120.50(16) . . . . ?
Si2 C1 B3 B4 -160.29(14) . . . . ?
Si2 C1 B3 B5 136.48(15) . . . . ?
N1 Si2 N2 C2 0.43(11) . . . . ?
N1 Si2 N2 C13 -170.4(2) . . . . ?
N1 C2 C3 C4 76.7(3) . . . . ?
N1 C2 C3 C8 -102.5(2) . . . . ?
N2 Si2 N1 C2 -0.43(11) . . . . ?
N2 Si2 N1 C9 171.3(2) . . . . ?
N2 C2 C3 C4 -97.8(2) . . . . ?
N2 C2 C3 C8 83.0(3) . . . . ?
N3 C20 C21 C22 -173.13(19) . . . . ?
N3 C20 C21 C26 5.0(7) . . . . ?
N3 C20 C21 C26B 6.3(5) . . . . ?
N3 C20 C25 C24 173.16(18) . . . . ?
N3 C20 C25 C29 -8.3(3) . . . . ?
C1 Si2 N1 C2 97.52(12) . . . . ?
C1 Si2 N1 C9 -90.7(2) . . . . ?
C1 Si2 N2 C2 -100.64(12) . . . . ?
C1 Si2 N2 C13 88.6(2) . . . . ?
C1 C1 B1 B2 35.99(11) 2_656 . . 2_656 ?
C1 C1 B1 B3 137.90(13) 2_656 . . . ?
C1 C1 B1 B5 99.08(15) 2_656 . . . ?
C1 C1 B2 B1 37.75(15) 2_656 . . 2_656 ?
C1 C1 B2 B3 -103.41(17) 2_656 . . . ?
C1 C1 B2 B4 -63.9(2) 2_656 . . . ?
C1 C1 B2 B5 -1.4(2) 2_656 . . 2_656 ?
C1 C1 B3 B1 -38.96(16) 2_656 . . . ?
C1 C1 B3 B2 102.64(17) 2_656 . . . ?
C1 C1 B3 B4 62.8(2) 2_656 . . . ?
C1 C1 B3 B5 -0.4(2) 2_656 . . . ?
C1 B1 B3 C1 36.25(12) 2_656 . . . ?
C1 B1 B3 B2 -34.18(14) . . . . ?
C1 B1 B3 B2 2.1(2) 2_656 . . . ?
C1 B1 B3 B4 -61.68(19) 2_656 . . . ?
C1 B1 B3 B4 -97.92(17) . . . . ?
C1 B1 B3 B5 -99.73(17) 2_656 . . . ?
C1 B1 B3 B5 -135.98(17) . . . . ?
C1 B1 B5 B2 -99.65(16) . . . 2_656 ?
C1 B1 B5 B2 -38.86(14) 2_656 . . 2_656 ?
C1 B1 B5 B3 98.97(17) 2_656 . . . ?
C1 B1 B5 B3 38.18(14) . . . . ?
C1 B1 B5 B4 0.8(2) . . . . ?
C1 B1 B5 B4 -1.3(2) 2_656 . . 2_656 ?
C1 B1 B5 B4 -62.1(2) . . . 2_656 ?
C1 B1 B5 B4 61.6(2) 2_656 . . . ?
C1 B2 B3 B1 33.92(14) . . . . ?
C1 B2 B3 B4 134.84(16) . . . . ?
C1 B2 B3 B5 97.33(16) . . . . ?
C1 B2 B4 B3 -38.93(14) . . . . ?
C1 B2 B4 B4 61.4(2) . . . 2_656 ?
C1 B2 B4 B5 99.27(17) . . . 2_656 ?
C1 B2 B4 B5 -2.0(2) . . . . ?
C1 B3 B4 B2 39.33(14) . . . . ?
C1 B3 B4 B4 -61.9(2) . . . 2_656 ?
C1 B3 B4 B5 -99.28(17) . . . . ?
C1 B3 B4 B5 1.9(2) . . . 2_656 ?
C1 B3 B5 B1 -38.05(15) . . . . ?
C1 B3 B5 B2 -0.5(2) . . . 2_656 ?
C1 B3 B5 B4 99.68(17) . . . . ?
C1 B3 B5 B4 62.5(2) . . . 2_656 ?
C2 Si2 N1 C9 171.7(3) . . . . ?
C2 Si2 N2 C13 -170.8(3) . . . . ?
C2 N1 C9 C10 -88.1(2) . . . . ?
C2 N1 C9 C11 33.8(3) . . . . ?
C2 N1 C9 C12 152.23(19) . . . . ?
C2 N2 C13 C14 -73.3(3) . . . . ?
C2 N2 C13 C15 169.26(19) . . . . ?
C2 N2 C13 C16 50.1(3) . . . . ?
C2 C3 C4 C5 -178.8(2) . . . . ?
C2 C3 C8 C7 178.72(19) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
C9 N1 C2 Si2 -172.8(2) . . . . ?
C9 N1 C2 N2 -172.24(18) . . . . ?
C9 N1 C2 C3 12.4(3) . . . . ?
C13 N2 C2 Si2 171.9(2) . . . . ?
C13 N2 C2 N1 171.34(18) . . . . ?
C13 N2 C2 C3 -13.3(3) . . . . ?
C18 N3 C20 C21 99.4(2) . . . . ?
C18 N3 C20 C25 -77.9(2) . . . . ?
C18 C17 C18 N3 -0.46(14) 2_656 . . . ?
C18 C17 C18 C19 178.36(19) 2_656 . . . ?
C20 N3 C18 C17 174.79(16) . . . . ?
C20 N3 C18 C19 -4.0(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C20 C21 C26 C27 131.7(9) . . . . ?
C20 C21 C26 C28 -104.8(13) . . . . ?
C20 C21 C26B C27B 157.1(7) . . . . ?
C20 C21 C26B C28B -81.7(11) . . . . ?
C20 C25 C29 C30 -89.7(3) . . . . ?
C20 C25 C29 C31 145.3(2) . . . . ?
C21 C20 C25 C24 -4.1(3) . . . . ?
C21 C20 C25 C29 174.51(19) . . . . ?
C21 C22 C23 C24 -2.4(4) . . . . ?
C22 C21 C26 C27 -50.1(13) . . . . ?
C22 C21 C26 C28 73.4(13) . . . . ?
C22 C21 C26B C27B -23.5(10) . . . . ?
C22 C21 C26B C28B 97.7(9) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C23 C24 C25 C20 0.8(3) . . . . ?
C23 C24 C25 C29 -177.7(2) . . . . ?
C24 C25 C29 C30 88.8(3) . . . . ?
C24 C25 C29 C31 -36.2(3) . . . . ?
C25 C20 C21 C22 4.1(3) . . . . ?
C25 C20 C21 C26 -177.8(7) . . . . ?
C25 C20 C21 C26B -176.5(4) . . . . ?
B1 C1 B1 C1 -33.13(19) 2_656 . . 2_656 ?
B1 C1 B1 B2 2.9(2) 2_656 . . 2_656 ?
B1 C1 B1 B3 104.77(16) 2_656 . . . ?
B1 C1 B1 B5 65.96(18) 2_656 . . . ?
B1 C1 B2 B1 104.26(16) . . . 2_656 ?
B1 C1 B2 B3 -36.90(15) . . . . ?
B1 C1 B2 B3 -141.16(16) 2_656 . . . ?
B1 C1 B2 B4 -101.65(17) 2_656 . . . ?
B1 C1 B2 B4 2.6(2) . . . . ?
B1 C1 B2 B5 -39.11(15) 2_656 . . 2_656 ?
B1 C1 B2 B5 65.14(19) . . . 2_656 ?
B1 C1 B3 B1 -104.68(16) 2_656 . . . ?
B1 C1 B3 B2 141.60(16) . . . . ?
B1 C1 B3 B2 36.92(15) 2_656 . . . ?
B1 C1 B3 B4 101.81(17) . . . . ?
B1 C1 B3 B4 -2.9(2) 2_656 . . . ?
B1 C1 B3 B5 -66.1(2) 2_656 . . . ?
B1 C1 B3 B5 38.58(15) . . . . ?
B1 B2 B3 C1 -34.35(14) 2_656 . . . ?
B1 B2 B3 B1 -0.42(19) 2_656 . . . ?
B1 B2 B3 B4 100.50(17) 2_656 . . . ?
B1 B2 B3 B5 62.98(19) 2_656 . . . ?
B1 B2 B4 B3 -100.65(17) 2_656 . . . ?
B1 B2 B4 B4 -0.3(2) 2_656 . . 2_656 ?
B1 B2 B4 B5 37.55(15) 2_656 . . 2_656 ?
B1 B2 B4 B5 -63.7(2) 2_656 . . . ?
B1 B3 B4 B2 100.92(17) . . . . ?
B1 B3 B4 B4 -0.3(3) . . . 2_656 ?
B1 B3 B4 B5 63.5(2) . . . 2_656 ?
B1 B3 B4 B5 -37.69(16) . . . . ?
B1 B3 B5 B2 37.59(15) . . . 2_656 ?
B1 B3 B5 B4 137.73(17) . . . . ?
B1 B3 B5 B4 100.56(18) . . . 2_656 ?
B2 C1 B1 C1 -101.24(15) . . . 2_656 ?
B2 C1 B1 B2 -65.3(2) . . . 2_656 ?
B2 C1 B1 B3 36.66(15) . . . . ?
B2 C1 B1 B5 -2.2(2) . . . . ?
B2 C1 B3 B1 -141.60(16) . . . . ?
B2 C1 B3 B4 -39.79(15) . . . . ?
B2 C1 B3 B5 -103.02(17) . . . . ?
B2 B1 B3 C1 98.06(16) 2_656 . . . ?
B2 B1 B3 B2 63.88(18) 2_656 . . . ?
B2 B1 B3 B4 0.1(2) 2_656 . . . ?
B2 B1 B3 B5 -37.92(16) 2_656 . . . ?
B2 B1 B5 B3 137.82(17) 2_656 . . . ?
B2 B1 B5 B4 100.43(18) 2_656 . . . ?
B2 B1 B5 B4 37.52(16) 2_656 . . 2_656 ?
B2 B3 B4 B4 -101.2(2) . . . 2_656 ?
B2 B3 B4 B5 -37.45(16) . . . 2_656 ?
B2 B3 B4 B5 -138.61(17) . . . . ?
B2 B3 B5 B1 -100.37(17) . . . . ?
B2 B3 B5 B2 -62.78(19) . . . 2_656 ?
B2 B3 B5 B4 37.36(15) . . . . ?
B2 B3 B5 B4 0.2(2) . . . 2_656 ?
B2 B4 B5 B1 0.7(2) . . . . ?
B2 B4 B5 B2 63.8(2) . . . 2_656 ?
B2 B4 B5 B3 -36.91(15) . . . . ?
B2 B4 B5 B4 101.18(18) . . . 2_656 ?
B3 C1 B1 C1 -137.90(13) . . . 2_656 ?
B3 C1 B1 B2 -101.91(16) . . . 2_656 ?
B3 C1 B1 B5 -38.82(15) . . . . ?
B3 C1 B2 B1 141.16(16) . . . 2_656 ?
B3 C1 B2 B4 39.51(15) . . . . ?
B3 C1 B2 B5 102.04(17) . . . 2_656 ?
B3 B1 B5 B2 -137.82(17) . . . 2_656 ?
B3 B1 B5 B4 -37.39(16) . . . . ?
B3 B1 B5 B4 -100.30(18) . . . 2_656 ?
B3 B2 B4 B4 100.4(2) . . . 2_656 ?
B3 B2 B4 B5 36.97(16) . . . . ?
B3 B2 B4 B5 138.20(17) . . . 2_656 ?
B3 B4 B5 B1 37.65(15) . . . . ?
B3 B4 B5 B2 100.75(17) . . . 2_656 ?
B3 B4 B5 B4 138.09(15) . . . 2_656 ?
B4 B2 B3 C1 -134.84(16) . . . . ?
B4 B2 B3 B1 -100.92(17) . . . . ?
B4 B2 B3 B5 -37.51(15) . . . . ?
B4 B3 B5 B1 -137.73(17) . . . . ?
B4 B3 B5 B2 -100.14(19) . . . 2_656 ?
B4 B3 B5 B4 -37.17(15) . . . 2_656 ?
B4 B4 B5 B1 -100.43(16) 2_656 . . . ?
B4 B4 B5 B2 -37.33(12) 2_656 . . 2_656 ?
B4 B4 B5 B3 -138.09(15) 2_656 . . . ?
B5 B1 B3 C1 135.98(17) . . . . ?
B5 B1 B3 B2 101.80(18) . . . . ?
B5 B1 B3 B4 38.05(16) . . . . ?
B5 B2 B3 C1 -97.42(16) 2_656 . . . ?
B5 B2 B3 B1 -63.50(19) 2_656 . . . ?
B5 B2 B3 B4 37.42(15) 2_656 . . . ?
B5 B2 B3 B5 -0.09(19) 2_656 . . . ?
B5 B2 B4 B3 -138.20(17) 2_656 . . . ?
B5 B2 B4 B4 -37.84(19) 2_656 . . 2_656 ?
B5 B2 B4 B5 -101.23(17) 2_656 . . . ?
B5 B3 B4 B2 138.61(17) . . . . ?
B5 B3 B4 B4 37.37(19) . . . 2_656 ?
B5 B3 B4 B5 101.16(17) . . . 2_656 ?
B5 B4 B5 B1 -62.94(19) 2_656 . . . ?
B5 B4 B5 B2 0.2(2) 2_656 . . 2_656 ?
B5 B4 B5 B3 -100.59(17) 2_656 . . . ?
B5 B4 B5 B4 37.5(2) 2_656 . . 2_656 ?
C26 C21 C22 C23 -179.1(6) . . . . ?
C26B C21 C22 C23 179.8(5) . . . . ?
C32 C33 C34 C35 179.4(5) . . . . ?
C32 C33 C38 C37 -179.3(4) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
C34 C33 C38 C37 1.1(6) . . . . ?
C34 C35 C36 C37 2.3(10) . . . . ?
C35 C36 C37 C38 -2.2(8) . . . . ?
C36 C37 C38 C33 0.4(7) . . . . ?
C38 C33 C34 C35 -1.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu-4443_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2111078'
loop_
_audit_author_name
_audit_author_address
'Changkai Shan'
;TU Berlin
Germany
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CBSiNiBArF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H67 B10 F24 N4 Ni O Si3'
_chemical_formula_weight         1627.30

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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2051(10)
_cell_length_b                   18.1741(10)
_cell_length_c                   19.4520(13)
_cell_angle_alpha                102.730(5)
_cell_angle_beta                 97.912(5)
_cell_angle_gamma                104.587(5)
_cell_volume                     5293.5(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4288
_cell_measurement_theta_min      2.8460
_cell_measurement_theta_max      71.8400

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             2487
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.866
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_T_min  0.02510
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39223
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.499
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             18925
_reflns_number_gt                9852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1750P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18925
_refine_ls_number_parameters     1366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1095
_refine_ls_wR_factor_ref         0.3384
_refine_ls_wR_factor_gt          0.2659
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25716(7) 0.97458(5) 0.61716(5) 0.0355(3) Uani 1 1 d . . . . .
Si1 Si 0.24572(11) 1.01865(8) 0.83537(9) 0.0338(4) Uani 1 1 d . . . . .
Si3 Si 0.28124(11) 0.85133(8) 0.77757(9) 0.0340(4) Uani 1 1 d . . . . .
Si2 Si 0.26089(12) 0.94968(9) 0.72380(9) 0.0362(4) Uani 1 1 d . . . . .
F14 F 0.9240(3) 0.7793(3) 0.7924(3) 0.0690(13) Uani 1 1 d . . . . .
F15 F 0.9291(4) 0.8318(2) 0.9015(3) 0.0750(15) Uani 1 1 d . . . . .
N5 N 0.3221(3) 1.0576(3) 0.5833(3) 0.0377(12) Uani 1 1 d . . . . .
F13 F 0.8068(3) 0.7673(2) 0.8318(3) 0.0735(14) Uani 1 1 d . . . . .
N6 N 0.1808(3) 0.9183(3) 0.5277(3) 0.0346(11) Uani 1 1 d . . . . .
F24 F 0.7613(4) 0.1295(3) 0.7216(3) 0.0861(17) Uani 1 1 d . . . . .
F22 F 0.7384(4) 0.1782(3) 0.8219(3) 0.0849(17) Uani 1 1 d . . . . .
N2 N 0.1705(3) 1.0753(3) 0.8568(3) 0.0370(12) Uani 1 1 d . . . . .
N1 N 0.3112(3) 1.1204(3) 0.8791(3) 0.0354(11) Uani 1 1 d . . . . .
N3 N 0.3596(3) 0.7962(3) 0.7672(3) 0.0386(12) Uani 1 1 d . . . . .
N4 N 0.2205(3) 0.7480(3) 0.7413(3) 0.0377(12) Uani 1 1 d . . . . .
C2 C 0.2788(4) 0.8769(3) 0.8773(3) 0.0361(14) Uani 1 1 d . . . . .
F20B F 1.0630(4) 0.4105(6) 0.6930(5) 0.090(3) Uani 0.870(17) 1 d . . P A 4
F23 F 0.8562(4) 0.1486(3) 0.8144(4) 0.100(2) Uani 1 1 d . . . . .
F18 F 0.9819(5) 0.5933(4) 1.0512(3) 0.106(2) Uani 1 1 d . . . . .
C34 C 0.3090(4) 1.0628(3) 0.5163(4) 0.0392(14) Uani 1 1 d . . . . .
C88 C 0.8426(5) 0.2614(3) 0.7781(3) 0.0418(15) Uani 1 1 d . . . . .
C75 C 0.7236(4) 0.4204(3) 0.8985(3) 0.0358(13) Uani 1 1 d . . . . .
H75 H 0.7732 0.4026 0.9082 0.043 Uiso 1 1 calc R U . . .
C50 C 0.1254(4) 0.8409(3) 0.5193(3) 0.0372(14) Uani 1 1 d . . . . .
C36 C 0.1823(4) 0.9404(3) 0.4667(4) 0.0406(14) Uani 1 1 d . . . . .
C70 C 0.7109(4) 0.4490(3) 0.8370(3) 0.0348(13) Uani 1 1 d . . . . .
C74 C 0.6663(5) 0.4175(3) 0.9448(4) 0.0449(16) Uani 1 1 d . . . . .
C4 C 0.2371(4) 1.2195(3) 0.9275(4) 0.0414(15) Uani 1 1 d . . . . .
C78 C 0.8537(4) 0.5491(3) 0.8340(3) 0.0380(14) Uani 1 1 d . . . . .
F11 F 0.7304(6) 0.3398(4) 1.0041(3) 0.113(3) Uani 1 1 d . . . . .
C3 C 0.2393(4) 1.1414(3) 0.8873(3) 0.0382(14) Uani 1 1 d . . . . .
C83 C 0.8469(4) 0.6202(3) 0.8211(4) 0.0399(14) Uani 1 1 d . . . . .
H83 H 0.8063 0.6190 0.7803 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4565(4) 0.8090(3) 0.7737(4) 0.0403(14) Uani 1 1 d . . . . .
C62 C 0.7462(4) 0.4620(3) 0.7058(3) 0.0353(13) Uani 1 1 d . . . . .
C87 C 0.7993(4) 0.3175(3) 0.7847(3) 0.0384(14) Uani 1 1 d . . . . .
H87 H 0.7412 0.3035 0.7920 0.046 Uiso 1 1 calc R U . . .
C67 C 0.7989(4) 0.5018(3) 0.6656(4) 0.0446(16) Uani 1 1 d . . . . .
H67 H 0.8577 0.5307 0.6877 0.054 Uiso 1 1 calc R U . . .
O013 O 0.6903(5) 0.7796(5) 0.6948(4) 0.093(2) Uani 1 1 d . . . . .
C10 C 0.4047(4) 1.1698(3) 0.8930(3) 0.0391(14) Uani 1 1 d . . . . .
C38 C 0.3884(4) 1.1222(3) 0.6355(3) 0.0405(15) Uani 1 1 d . . . . .
C14 C 0.0741(4) 1.0643(3) 0.8465(4) 0.0400(14) Uani 1 1 d . . . . .
C71 C 0.6384(5) 0.4759(3) 0.8283(3) 0.0406(15) Uani 1 1 d . . . . .
H71 H 0.6285 0.4979 0.7890 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6613(4) 0.4198(3) 0.6675(3) 0.0402(14) Uani 1 1 d . . . . .
H63 H 0.6227 0.3904 0.6909 0.048 Uiso 1 1 calc R U . . .
C82 C 0.8983(5) 0.6933(3) 0.8667(4) 0.0440(16) Uani 1 1 d . . . . .
C11 C 0.4106(4) 1.2528(3) 0.8833(4) 0.0442(16) Uani 1 1 d . . . . .
H11A H 0.3711 1.2483 0.8386 0.066 Uiso 1 1 calc R U . . .
H11B H 0.4704 1.2792 0.8810 0.066 Uiso 1 1 calc R U . . .
H11C H 0.3939 1.2838 0.9242 0.066 Uiso 1 1 calc R U . . .
C76 C 0.6876(5) 0.3913(4) 1.0117(4) 0.0485(17) Uani 1 1 d . . . . .
C84 C 0.8899(5) 0.7678(4) 0.8488(4) 0.0510(18) Uani 1 1 d . . . . .
C1 C 0.2552(4) 0.9623(3) 0.9077(3) 0.0371(14) Uani 1 1 d . . . . .
C35 C 0.2414(4) 1.0092(4) 0.4610(3) 0.0402(14) Uani 1 1 d . . . . .
H35 H 0.2352 1.0206 0.4155 0.048 Uiso 1 1 calc R U . . .
C66 C 0.7687(5) 0.5004(4) 0.5957(4) 0.0482(17) Uani 1 1 d . . . . .
C72 C 0.5801(5) 0.4726(4) 0.8734(4) 0.0464(16) Uani 1 1 d . . . . .
C19 C 0.3042(5) 0.6471(3) 0.7245(4) 0.0428(15) Uani 1 1 d . . . . .
C86 C 0.8366(4) 0.3946(3) 0.7811(3) 0.0372(14) Uani 1 1 d . . . . .
C29 C 0.1268(4) 0.6984(4) 0.7093(4) 0.0445(16) Uani 1 1 d . . . . .
C12 C 0.4534(4) 1.1788(4) 0.9681(4) 0.0453(16) Uani 1 1 d . . . . .
H12A H 0.4250 1.2043 1.0037 0.068 Uiso 1 1 calc R U . . .
H12B H 0.5137 1.2113 0.9748 0.068 Uiso 1 1 calc R U . . .
H12C H 0.4531 1.1267 0.9744 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4730(4) 1.1182(4) 0.6520(4) 0.0439(15) Uani 1 1 d . . . . .
C89 C 0.9269(5) 0.2782(4) 0.7645(4) 0.0461(16) Uani 1 1 d . . . . .
H89 H 0.9575 0.2397 0.7602 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2882(5) 0.6039(3) 0.7745(4) 0.0463(16) Uani 1 1 d . . . . .
H24 H 0.2719 0.6259 0.8177 0.056 Uiso 1 1 calc R U . . .
C30 C 0.0808(4) 0.7544(4) 0.6873(4) 0.0450(16) Uani 1 1 d . . . . .
H30A H 0.0204 0.7253 0.6634 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1105 0.7793 0.6540 0.067 Uiso 1 1 calc R U . . .
H30C H 0.0816 0.7950 0.7301 0.067 Uiso 1 1 calc R U . . .
C51 C 0.0385(4) 0.8290(4) 0.5299(4) 0.0450(16) Uani 1 1 d . . . . .
C55 C 0.1572(5) 0.7759(4) 0.4958(3) 0.0427(15) Uani 1 1 d . . . . .
C93 C 0.8005(5) 0.1802(4) 0.7846(4) 0.0476(17) Uani 1 1 d . . . . .
C73 C 0.5925(5) 0.4423(4) 0.9329(4) 0.0484(17) Uani 1 1 d . . . . .
H73 H 0.5521 0.4387 0.9639 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2096(5) 1.2716(4) 0.8910(4) 0.0513(17) Uani 1 1 d . . . . .
H5 H 0.1894 1.2564 0.8403 0.062 Uiso 1 1 calc R U . . .
C80 C 0.9633(5) 0.6279(4) 0.9418(4) 0.0546(19) Uani 1 1 d . . . . .
C52 C -0.0147(5) 0.7519(4) 0.5143(4) 0.0515(17) Uani 1 1 d . . . . .
H52 H -0.0731 0.7429 0.5208 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0312(4) 0.9754(4) 0.8277(4) 0.0459(16) Uani 1 1 d . . . . .
H17A H 0.0510 0.9493 0.7861 0.069 Uiso 1 1 calc R U . . .
H17B H -0.0322 0.9643 0.8159 0.069 Uiso 1 1 calc R U . . .
H17C H 0.0473 0.9554 0.8689 0.069 Uiso 1 1 calc R U . . .
C53 C 0.0148(5) 0.6878(4) 0.4894(4) 0.0500(18) Uani 1 1 d . . . . .
H53 H -0.0231 0.6357 0.4786 0.060 Uiso 1 1 calc R U . . .
C54 C 0.0990(5) 0.7001(3) 0.4806(4) 0.0463(16) Uani 1 1 d . . . . .
H54 H 0.1188 0.6558 0.4636 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3656(5) 1.1904(3) 0.6630(4) 0.0433(16) Uani 1 1 d . . . . .
C15 C 0.0499(6) 1.1045(4) 0.9154(4) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.0831 1.0951 0.9570 0.091 Uiso 1 1 calc R U . . .
H15B H -0.0125 1.0828 0.9129 0.091 Uiso 1 1 calc R U . . .
H15C H 0.0638 1.1613 0.9203 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4791(5) 0.8006(4) 0.6996(4) 0.0516(17) Uani 1 1 d . . . . .
H28A H 0.4510 0.7465 0.6698 0.077 Uiso 1 1 calc R U . . .
H28B H 0.5424 0.8124 0.7044 0.077 Uiso 1 1 calc R U . . .
H28C H 0.4586 0.8374 0.6767 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2937(4) 0.7280(3) 0.7414(3) 0.0343(13) Uani 1 1 d . . . . .
C81 C 0.9558(5) 0.6977(4) 0.9278(4) 0.0477(17) Uani 1 1 d . . . . .
H81 H 0.9893 0.7473 0.9595 0.057 Uiso 1 1 calc R U . . .
C79 C 0.9131(5) 0.5548(4) 0.8952(4) 0.0457(16) Uani 1 1 d . . . . .
H79 H 0.9198 0.5078 0.9059 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4464(4) 1.1278(4) 0.8367(4) 0.0456(16) Uani 1 1 d . . . . .
H13A H 0.4408 1.0742 0.8410 0.068 Uiso 1 1 calc R U . . .
H13B H 0.5081 1.1569 0.8446 0.068 Uiso 1 1 calc R U . . .
H13C H 0.4169 1.1256 0.7885 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3676(5) 1.1319(4) 0.4963(4) 0.0475(17) Uani 1 1 d . . . . .
H33A H 0.3490 1.1792 0.5118 0.071 Uiso 1 1 calc R U . . .
H33B H 0.3631 1.1189 0.4440 0.071 Uiso 1 1 calc R U . . .
H33C H 0.4281 1.1418 0.5203 0.071 Uiso 1 1 calc R U . . .
C90 C 0.9641(5) 0.3526(4) 0.7577(4) 0.0501(17) Uani 1 1 d . . . . .
C64 C 0.6314(5) 0.4191(4) 0.5975(4) 0.0467(17) Uani 1 1 d . . . . .
C91 C 0.9218(5) 0.4105(4) 0.7674(4) 0.0469(16) Uani 1 1 d . . . . .
H91 H 0.9507 0.4620 0.7648 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1227(5) 0.6341(4) 0.6421(4) 0.0494(17) Uani 1 1 d . . . . .
H31A H 0.0624 0.6120 0.6150 0.074 Uiso 1 1 calc R U . . .
H31B H 0.1431 0.5923 0.6566 0.074 Uiso 1 1 calc R U . . .
H31C H 0.1599 0.6569 0.6119 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5003(4) 0.8937(3) 0.8189(4) 0.0478(17) Uani 1 1 d . . . . .
H26A H 0.4726 0.9292 0.7998 0.072 Uiso 1 1 calc R U . . .
H26B H 0.5622 0.9085 0.8170 0.072 Uiso 1 1 calc R U . . .
H26C H 0.4941 0.8979 0.8689 0.072 Uiso 1 1 calc R U . . .
F6 F 0.5225(5) 0.2974(5) 0.5579(6) 0.114(4) Uani 0.820(15) 1 d . . P B 5
C47 C 0.5008(4) 1.0461(4) 0.6193(4) 0.0492(17) Uani 1 1 d . . . . .
H47 H 0.4492 1.0066 0.5844 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2632(5) 1.2407(4) 1.0011(4) 0.0482(17) Uani 1 1 d . . . . .
H9 H 0.2789 1.2044 1.0250 0.058 Uiso 1 1 calc R U . . .
C59 C 0.2496(4) 0.7867(4) 0.4844(4) 0.0429(15) Uani 1 1 d . . . . .
H59 H 0.2741 0.8430 0.4844 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3191(6) 0.4969(4) 0.6988(4) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.3249 0.4451 0.6901 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0852(5) 0.6616(4) 0.7634(4) 0.0496(17) Uani 1 1 d . . . . .
H32A H 0.0858 0.7032 0.8053 0.074 Uiso 1 1 calc R U . . .
H32B H 0.1179 0.6273 0.7787 0.074 Uiso 1 1 calc R U . . .
H32C H 0.0249 0.6303 0.7412 0.074 Uiso 1 1 calc R U . . .
C65 C 0.6838(5) 0.4594(4) 0.5606(4) 0.0533(19) Uani 1 1 d . . . . .
H65 H 0.6628 0.4594 0.5125 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3260(5) 0.6140(4) 0.6611(4) 0.0501(18) Uani 1 1 d . . . . .
H20 H 0.3355 0.6431 0.6264 0.060 Uiso 1 1 calc R U . . .
B2 B 0.3595(5) 0.9570(4) 0.9325(4) 0.0360(15) Uani 1 1 d . . . . .
H2 H 0.4170 0.9890 0.9136 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0461(5) 1.0956(4) 0.7832(4) 0.0539(18) Uani 1 1 d . . . . .
H16A H 0.0736 1.1526 0.7952 0.081 Uiso 1 1 calc R U . . .
H16B H -0.0174 1.0846 0.7733 0.081 Uiso 1 1 calc R U . . .
H16C H 0.0641 1.0696 0.7406 0.081 Uiso 1 1 calc R U . . .
F19B F 1.1099(4) 0.4301(7) 0.8025(4) 0.112(4) Uani 0.870(17) 1 d . . P A 4
C23 C 0.2963(6) 0.5283(4) 0.7605(5) 0.060(2) Uani 1 1 d . . . . .
H23 H 0.2858 0.4984 0.7944 0.072 Uiso 1 1 calc R U . . .
C41 C 0.5155(5) 1.2517(4) 0.7292(4) 0.0516(19) Uani 1 1 d . . . . .
H41 H 0.5586 1.2955 0.7620 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2667(5) 1.3156(4) 1.0406(4) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.2875 1.3312 1.0913 0.068 Uiso 1 1 calc R U . . .
C40 C 0.4314(5) 1.2552(4) 0.7105(4) 0.0514(18) Uani 1 1 d . . . . .
H40 H 0.4176 1.3022 0.7301 0.062 Uiso 1 1 calc R U . . .
F5 F 0.4815(4) 0.3944(7) 0.5965(5) 0.127(5) Uani 0.820(15) 1 d . . P B 5
F17 F 1.0782(5) 0.5885(6) 0.9960(4) 0.151(3) Uani 1 1 d . . . . .
C6 C 0.2136(5) 1.3460(4) 0.9328(5) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.1976 1.3826 0.9095 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4886(5) 0.7528(4) 0.8116(4) 0.0523(18) Uani 1 1 d . . . . .
H27A H 0.4688 0.7559 0.8573 0.078 Uiso 1 1 calc R U . . .
H27B H 0.5524 0.7679 0.8210 0.078 Uiso 1 1 calc R U . . .
H27C H 0.4651 0.6987 0.7808 0.078 Uiso 1 1 calc R U . . .
C77 C 0.5007(7) 0.4989(6) 0.8589(5) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.1182(5) 0.8922(4) 0.3984(4) 0.0474(16) Uani 1 1 d . . . . .
H37A H 0.1320 0.8428 0.3807 0.071 Uiso 1 1 calc R U . . .
H37B H 0.1218 0.9220 0.3620 0.071 Uiso 1 1 calc R U . . .
H37C H 0.0592 0.8805 0.4080 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2399(5) 1.3680(4) 1.0065(5) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.2399 1.4182 1.0339 0.069 Uiso 1 1 calc R U . . .
F4 F 0.5184(6) 0.3751(9) 0.4936(5) 0.153(7) Uani 0.820(15) 1 d . . P B 5
C44 C 0.2725(5) 1.1954(4) 0.6442(4) 0.0470(16) Uani 1 1 d . . . . .
H44 H 0.2477 1.1626 0.5935 0.056 Uiso 1 1 calc R U . . .
C42 C 0.5360(5) 1.1854(4) 0.7003(4) 0.0526(18) Uani 1 1 d . . . . .
H42 H 0.5941 1.1837 0.7126 0.063 Uiso 1 1 calc R U . . .
C56 C 0.0043(5) 0.8985(4) 0.5546(5) 0.059(2) Uani 1 1 d . . . . .
H56 H 0.0505 0.9482 0.5580 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2559(6) 0.7363(5) 0.4140(4) 0.063(2) Uani 1 1 d . . . . .
H60A H 0.3174 0.7428 0.4120 0.094 Uiso 1 1 calc R U . . .
H60B H 0.2279 0.7523 0.3742 0.094 Uiso 1 1 calc R U . . .
H60C H 0.2267 0.6808 0.4100 0.094 Uiso 1 1 calc R U . . .
B6 B 0.3483(5) 0.8617(4) 0.9451(4) 0.0406(17) Uani 1 1 d . . . . .
H6A H 0.3987 0.8303 0.9355 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2161(6) 1.1588(4) 0.6910(4) 0.059(2) Uani 1 1 d . . . . .
H46A H 0.2157 1.1037 0.6846 0.088 Uiso 1 1 calc R U . . .
H46B H 0.1566 1.1611 0.6771 0.088 Uiso 1 1 calc R U . . .
H46C H 0.2397 1.1880 0.7416 0.088 Uiso 1 1 calc R U . . .
C68 C 0.5377(6) 0.3747(5) 0.5610(5) 0.067(3) Uani 1 1 d . . . . .
C21 C 0.3340(6) 0.5385(4) 0.6482(4) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.3495 0.5156 0.6049 0.075 Uiso 1 1 calc R U . . .
B8 B 0.3672(5) 0.9440(4) 1.0196(4) 0.0423(17) Uani 1 1 d . . . . .
H8A H 0.4307 0.9679 1.0594 0.051 Uiso 1 1 calc R U . . .
F21B F 1.0893(7) 0.3165(6) 0.7340(11) 0.160(7) Uani 0.870(17) 1 d . . P A 4
B5 B 0.2363(5) 0.8099(4) 0.9233(4) 0.0411(17) Uani 1 1 d . . . . .
H5A H 0.2129 0.7445 0.8990 0.049 Uiso 1 1 calc R U . . .
B11 B 0.7863(5) 0.4623(4) 0.7885(4) 0.0375(16) Uani 1 1 d . . . . .
C69 C 0.8301(6) 0.5445(5) 0.5576(4) 0.072(3) Uani 1 1 d . . . . .
C48 C 0.5736(5) 1.0675(5) 0.5780(4) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.5545 1.0925 0.5414 0.091 Uiso 1 1 calc R U . . .
H48B H 0.5869 1.0196 0.5545 0.091 Uiso 1 1 calc R U . . .
H48C H 0.6259 1.1042 0.6116 0.091 Uiso 1 1 calc R U . . .
F3 F 0.7885(5) 0.5720(6) 0.5084(5) 0.175(5) Uani 1 1 d . . . . .
B9 B 0.2653(5) 0.9421(4) 1.0453(4) 0.0428(17) Uani 1 1 d . . . . .
H9A H 0.2613 0.9640 1.1029 0.051 Uiso 1 1 calc R U . . .
F16 F 1.0646(8) 0.6989(4) 1.0476(5) 0.229(7) Uani 1 1 d . . . . .
C92 C 1.0555(6) 0.3736(6) 0.7442(5) 0.069(2) Uani 1 1 d . . . . .
B4 B 0.3071(5) 1.0075(4) 0.9954(4) 0.0396(16) Uani 1 1 d . . . . .
H4 H 0.3301 1.0730 1.0192 0.048 Uiso 1 1 calc R U . . .
C49 C 0.5291(6) 1.0083(5) 0.6775(5) 0.067(2) Uani 1 1 d . . . . .
H49A H 0.5795 1.0461 0.7125 0.101 Uiso 1 1 calc R U . . .
H49B H 0.5450 0.9613 0.6555 0.101 Uiso 1 1 calc R U . . .
H49C H 0.4810 0.9933 0.7020 0.101 Uiso 1 1 calc R U . . .
B1 B 0.1775(5) 0.8729(4) 0.8975(4) 0.0409(17) Uani 1 1 d . . . . .
H1 H 0.1156 0.8491 0.8558 0.049 Uiso 1 1 calc R U . . .
B3 B 0.1945(5) 0.9568(4) 0.9734(4) 0.0408(17) Uani 1 1 d . . . . .
H3 H 0.1441 0.9883 0.9819 0.049 Uiso 1 1 calc R U . . .
C85 C 1.0210(7) 0.6302(5) 1.0086(5) 0.077(3) Uani 1 1 d . . . . .
C45 C 0.2676(7) 1.2785(5) 0.6460(6) 0.079(3) Uani 1 1 d . . . . .
H45A H 0.2089 1.2758 0.6228 0.119 Uiso 1 1 calc R U . . .
H45B H 0.3101 1.3029 0.6203 0.119 Uiso 1 1 calc R U . . .
H45C H 0.2806 1.3101 0.6961 0.119 Uiso 1 1 calc R U . . .
B7 B 0.1830(5) 0.8600(4) 0.9856(4) 0.0476(19) Uani 1 1 d . . . . .
H7A H 0.1242 0.8282 1.0030 0.057 Uiso 1 1 calc R U . . .
B10 B 0.2900(5) 0.8518(4) 1.0155(4) 0.0438(18) Uani 1 1 d . . . . .
H10 H 0.3016 0.8147 1.0527 0.053 Uiso 1 1 calc R U . . .
F1 F 0.8700(10) 0.5064(5) 0.5233(8) 0.260(9) Uani 1 1 d . . . . .
C61 C 0.3047(6) 0.7727(7) 0.5466(5) 0.084(3) Uani 1 1 d . . . . .
H61A H 0.3051 0.8103 0.5915 0.127 Uiso 1 1 calc R U . . .
H61B H 0.3643 0.7799 0.5389 0.127 Uiso 1 1 calc R U . . .
H61C H 0.2803 0.7188 0.5500 0.127 Uiso 1 1 calc R U . . .
F8B F 0.4296(8) 0.4505(11) 0.8455(18) 0.131(12) Uani 0.54(2) 1 d . . P C 2
C58 C -0.0181(8) 0.9012(6) 0.6270(5) 0.090(3) Uani 1 1 d . . . . .
H58A H -0.0661 0.8544 0.6235 0.135 Uiso 1 1 calc R U . . .
H58B H -0.0359 0.9487 0.6437 0.135 Uiso 1 1 calc R U . . .
H58C H 0.0329 0.9024 0.6612 0.135 Uiso 1 1 calc R U . . .
C57 C -0.0755(8) 0.8931(8) 0.5013(6) 0.109(4) Uani 1 1 d . . . . .
H57A H -0.1195 0.8425 0.4945 0.163 Uiso 1 1 calc R U . . .
H57B H -0.0596 0.8970 0.4551 0.163 Uiso 1 1 calc R U . . .
H57C H -0.0993 0.9363 0.5197 0.163 Uiso 1 1 calc R U . . .
C95 C 0.7603(8) 0.8427(8) 0.6884(7) 0.102(4) Uani 1 1 d . . . . .
H95A H 0.7556 0.8436 0.6373 0.123 Uiso 1 1 calc R U . . .
H95B H 0.8169 0.8340 0.7048 0.123 Uiso 1 1 calc R U . . .
C94 C 0.7568(8) 0.9170(7) 0.7313(8) 0.109(4) Uani 1 1 d . . . . .
H94A H 0.7004 0.9250 0.7155 0.164 Uiso 1 1 calc R U . . .
H94B H 0.8036 0.9600 0.7256 0.164 Uiso 1 1 calc R U . . .
H94C H 0.7640 0.9167 0.7821 0.164 Uiso 1 1 calc R U . . .
C96 C 0.6907(10) 0.7027(8) 0.6580(8) 0.120(5) Uani 1 1 d . . . . .
H96A H 0.7486 0.6954 0.6721 0.144 Uiso 1 1 calc R U . . .
H96B H 0.6788 0.6961 0.6054 0.144 Uiso 1 1 calc R U . . .
C97 C 0.6201(10) 0.6409(8) 0.6778(9) 0.146(7) Uani 1 1 d . . . . .
H97A H 0.6365 0.6430 0.7287 0.219 Uiso 1 1 calc R U . . .
H97B H 0.6149 0.5881 0.6481 0.219 Uiso 1 1 calc R U . . .
H97C H 0.5642 0.6522 0.6690 0.219 Uiso 1 1 calc R U . . .
F2 F 0.8843(4) 0.6094(4) 0.5971(3) 0.120(3) Uani 1 1 d . . . . .
F7 F 0.5117(11) 0.5651(9) 0.8593(17) 0.101(9) Uani 0.46(2) 1 d . . P C 1
F9 F 0.4445(12) 0.4809(17) 0.9024(11) 0.108(9) Uani 0.46(2) 1 d . . P C 1
F9B F 0.5063(12) 0.5629(12) 0.9183(9) 0.115(7) Uani 0.54(2) 1 d . . P C 2
F7B F 0.5042(11) 0.5423(12) 0.8090(10) 0.092(6) Uani 0.54(2) 1 d . . P C 2
F8 F 0.4488(14) 0.4524(14) 0.7938(9) 0.109(10) Uani 0.46(2) 1 d . . P C 1
F10 F 0.6164(4) 0.3597(4) 1.0349(3) 0.0898(18) Uani 1 1 d . . . . .
F12 F 0.7340(4) 0.4510(3) 1.0668(3) 0.0918(19) Uani 1 1 d . . . . .
F4B F 0.4952(19) 0.4253(16) 0.5408(19) 0.067(10) Uiso 0.180(15) 1 d . . P B 6
F6B F 0.533(2) 0.332(2) 0.500(2) 0.075(11) Uiso 0.180(15) 1 d . . P B 6
F19 F 1.111(3) 0.372(3) 0.784(2) 0.056(12) Uiso 0.130(17) 1 d . . P A 3
F20 F 1.078(3) 0.435(3) 0.737(3) 0.076(15) Uiso 0.130(17) 1 d . . P A 3
F21 F 1.053(2) 0.3078(18) 0.6814(16) 0.042(10) Uiso 0.130(17) 1 d . . P A 3
F5B F 0.498(2) 0.332(2) 0.5865(18) 0.071(10) Uiso 0.180(15) 1 d . . P B 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N6 1.895(5) . ?
Ni1 N5 1.909(5) . ?
Ni1 Si2 2.2146(19) . ?
Si1 N2 1.817(5) . ?
Si1 N1 1.827(5) . ?
Si1 C1 1.926(6) . ?
Si1 C3 2.271(6) . ?
Si1 Si2 2.333(2) . ?
Si3 N3 1.810(6) . ?
Si3 N4 1.814(5) . ?
Si3 C2 1.902(6) . ?
Si3 C18 2.265(6) . ?
Si3 Si2 2.329(2) . ?
F14 C84 1.327(9) . ?
F15 C84 1.315(8) . ?
N5 C34 1.320(8) . ?
N5 C38 1.450(8) . ?
F13 C84 1.339(9) . ?
N6 C36 1.337(8) . ?
N6 C50 1.426(7) . ?
F24 C93 1.322(8) . ?
F22 C93 1.316(9) . ?
N2 C3 1.367(8) . ?
N2 C14 1.503(8) . ?
N1 C3 1.333(8) . ?
N1 C10 1.507(8) . ?
N3 C18 1.357(7) . ?
N3 C25 1.512(8) . ?
N4 C18 1.326(8) . ?
N4 C29 1.519(8) . ?
C2 C1 1.692(8) . ?
C2 B2 1.717(8) . ?
C2 B5 1.727(9) . ?
C2 B1 1.727(10) . ?
C2 B6 1.730(10) . ?
F20B C92 1.320(11) . ?
F23 C93 1.320(9) . ?
F18 C85 1.309(11) . ?
C34 C35 1.408(9) . ?
C34 C33 1.532(8) . ?
C88 C87 1.370(9) . ?
C88 C89 1.398(10) . ?
C88 C93 1.504(9) . ?
C75 C74 1.379(9) . ?
C75 C70 1.415(9) . ?
C75 H75 0.9500 . ?
C50 C55 1.415(9) . ?
C50 C51 1.420(10) . ?
C36 C35 1.407(9) . ?
C36 C37 1.502(9) . ?
C70 C71 1.385(9) . ?
C70 B11 1.647(9) . ?
C74 C73 1.387(10) . ?
C74 C76 1.506(10) . ?
C4 C9 1.373(10) . ?
C4 C5 1.422(10) . ?
C4 C3 1.474(8) . ?
C78 C79 1.390(10) . ?
C78 C83 1.399(9) . ?
C78 B11 1.647(8) . ?
F11 C76 1.293(9) . ?
C83 C82 1.401(8) . ?
C83 H83 0.9500 . ?
C25 C28 1.521(10) . ?
C25 C26 1.527(8) . ?
C25 C27 1.533(10) . ?
C62 C63 1.404(9) . ?
C62 C67 1.409(9) . ?
C62 B11 1.649(10) . ?
C87 C86 1.400(8) . ?
C87 H87 0.9500 . ?
C67 C66 1.373(10) . ?
C67 H67 0.9500 . ?
O013 C96 1.425(13) . ?
O013 C95 1.437(14) . ?
C10 C12 1.516(9) . ?
C10 C13 1.527(10) . ?
C10 C11 1.542(8) . ?
C38 C43 1.389(10) . ?
C38 C39 1.396(9) . ?
C14 C17 1.526(8) . ?
C14 C16 1.527(10) . ?
C14 C15 1.529(10) . ?
C71 C72 1.375(9) . ?
C71 H71 0.9500 . ?
C63 C64 1.376(10) . ?
C63 H63 0.9500 . ?
C82 C81 1.380(10) . ?
C82 C84 1.504(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C76 F12 1.322(8) . ?
C76 F10 1.338(9) . ?
C1 B4 1.712(9) . ?
C1 B3 1.720(9) . ?
C1 B2 1.725(10) . ?
C1 B1 1.738(8) . ?
C35 H35 0.9500 . ?
C66 C65 1.384(10) . ?
C66 C69 1.498(10) . ?
C72 C73 1.399(10) . ?
C72 C77 1.495(12) . ?
C19 C20 1.382(10) . ?
C19 C24 1.391(10) . ?
C19 C18 1.492(8) . ?
C86 C91 1.412(9) . ?
C86 B11 1.631(10) . ?
C29 C30 1.502(10) . ?
C29 C32 1.513(9) . ?
C29 C31 1.530(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C43 C42 1.420(9) . ?
C43 C47 1.527(10) . ?
C89 C90 1.378(10) . ?
C89 H89 0.9500 . ?
C24 C23 1.383(10) . ?
C24 H24 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 C52 1.390(9) . ?
C51 C56 1.513(10) . ?
C55 C54 1.401(8) . ?
C55 C59 1.515(10) . ?
C73 H73 0.9500 . ?
C5 C6 1.397(9) . ?
C5 H5 0.9500 . ?
C80 C81 1.385(10) . ?
C80 C79 1.404(9) . ?
C80 C85 1.479(12) . ?
C52 C53 1.383(11) . ?
C52 H52 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C53 C54 1.368(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C39 C40 1.413(9) . ?
C39 C44 1.532(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C81 H81 0.9500 . ?
C79 H79 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C90 C91 1.389(10) . ?
C90 C92 1.507(11) . ?
C64 C65 1.364(9) . ?
C64 C68 1.515(10) . ?
C91 H91 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F6 C68 1.351(13) . ?
C47 C49 1.524(11) . ?
C47 C48 1.535(10) . ?
C47 H47 1.0000 . ?
C9 C8 1.391(9) . ?
C9 H9 0.9500 . ?
C59 C60 1.502(10) . ?
C59 C61 1.510(11) . ?
C59 H59 1.0000 . ?
C22 C23 1.354(12) . ?
C22 C21 1.379(11) . ?
C22 H22 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C65 H65 0.9500 . ?
C20 C21 1.381(10) . ?
C20 H20 0.9500 . ?
B2 B8 1.754(10) . ?
B2 B6 1.772(9) . ?
B2 B4 1.802(10) . ?
B2 H2 1.1200 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F19B C92 1.369(13) . ?
C23 H23 0.9500 . ?
C41 C42 1.354(11) . ?
C41 C40 1.381(11) . ?
C41 H41 0.9500 . ?
C8 C7 1.393(12) . ?
C8 H8 0.9500 . ?
C40 H40 0.9500 . ?
F5 C68 1.290(13) . ?
F17 C85 1.352(13) . ?
C6 C7 1.376(11) . ?
C6 H6 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C77 F7 1.168(16) . ?
C77 F8B 1.215(16) . ?
C77 F9 1.355(19) . ?
C77 F7B 1.376(16) . ?
C77 F8 1.378(17) . ?
C77 F9B 1.423(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C7 H7 0.9500 . ?
F4 C68 1.306(11) . ?
C44 C46 1.515(10) . ?
C44 C45 1.525(10) . ?
C44 H44 1.0000 . ?
C42 H42 0.9500 . ?
C56 C58 1.496(13) . ?
C56 C57 1.510(14) . ?
C56 H56 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
B6 B5 1.765(11) . ?
B6 B8 1.767(10) . ?
B6 B10 1.784(11) . ?
B6 H6A 1.1200 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C68 F5B 1.12(3) . ?
C68 F6B 1.24(4) . ?
C68 F4B 1.37(3) . ?
C21 H21 0.9500 . ?
B8 B4 1.785(11) . ?
B8 B9 1.785(12) . ?
B8 B10 1.800(10) . ?
B8 H8A 1.1200 . ?
F21B C92 1.283(12) . ?
B5 B1 1.772(11) . ?
B5 B10 1.787(11) . ?
B5 B7 1.801(12) . ?
B5 H5A 1.1200 . ?
C69 F1 1.218(13) . ?
C69 F2 1.284(9) . ?
C69 F3 1.349(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B9 B4 1.760(10) . ?
B9 B7 1.778(10) . ?
B9 B10 1.779(11) . ?
B9 B3 1.795(11) . ?
B9 H9A 1.1200 . ?
F16 C85 1.274(10) . ?
C92 F19 1.12(4) . ?
C92 F20 1.12(5) . ?
C92 F21 1.50(3) . ?
B4 B3 1.768(11) . ?
B4 H4 1.1200 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
B1 B7 1.773(11) . ?
B1 B3 1.806(10) . ?
B1 H1 1.1200 . ?
B3 B7 1.793(10) . ?
B3 H3 1.1200 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B7 B10 1.805(12) . ?
B7 H7A 1.1200 . ?
B10 H10 1.1200 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C95 C94 1.444(17) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 C97 1.54(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ni1 N5 96.2(2) . . ?
N6 Ni1 Si2 129.77(16) . . ?
N5 Ni1 Si2 134.01(17) . . ?
N2 Si1 N1 72.9(2) . . ?
N2 Si1 C1 106.7(3) . . ?
N1 Si1 C1 105.4(3) . . ?
N2 Si1 C3 37.0(2) . . ?
N1 Si1 C3 35.9(2) . . ?
C1 Si1 C3 109.5(3) . . ?
N2 Si1 Si2 129.81(19) . . ?
N1 Si1 Si2 122.28(18) . . ?
C1 Si1 Si2 112.6(2) . . ?
C3 Si1 Si2 137.45(18) . . ?
N3 Si3 N4 72.6(2) . . ?
N3 Si3 C2 106.1(3) . . ?
N4 Si3 C2 106.3(2) . . ?
N3 Si3 C18 36.8(2) . . ?
N4 Si3 C18 35.8(2) . . ?
C2 Si3 C18 110.2(2) . . ?
N3 Si3 Si2 128.60(19) . . ?
N4 Si3 Si2 123.59(19) . . ?
C2 Si3 Si2 112.65(18) . . ?
C18 Si3 Si2 136.98(17) . . ?
Ni1 Si2 Si3 138.82(9) . . ?
Ni1 Si2 Si1 133.67(9) . . ?
Si3 Si2 Si1 87.51(8) . . ?
C34 N5 C38 116.8(5) . . ?
C34 N5 Ni1 125.2(4) . . ?
C38 N5 Ni1 118.0(4) . . ?
C36 N6 C50 114.6(5) . . ?
C36 N6 Ni1 124.8(4) . . ?
C50 N6 Ni1 119.9(4) . . ?
C3 N2 C14 130.5(5) . . ?
C3 N2 Si1 89.9(4) . . ?
C14 N2 Si1 139.6(4) . . ?
C3 N1 C10 130.5(5) . . ?
C3 N1 Si1 90.5(4) . . ?
C10 N1 Si1 138.3(4) . . ?
C18 N3 C25 128.9(5) . . ?
C18 N3 Si3 90.2(4) . . ?
C25 N3 Si3 140.7(4) . . ?
C18 N4 C29 129.9(5) . . ?
C18 N4 Si3 91.0(4) . . ?
C29 N4 Si3 138.3(4) . . ?
C1 C2 B2 60.8(4) . . ?
C1 C2 B5 109.8(5) . . ?
B2 C2 B5 112.2(5) . . ?
C1 C2 B1 61.1(4) . . ?
B2 C2 B1 112.6(5) . . ?
B5 C2 B1 61.7(4) . . ?
C1 C2 B6 109.7(5) . . ?
B2 C2 B6 61.9(4) . . ?
B5 C2 B6 61.4(4) . . ?
B1 C2 B6 112.1(5) . . ?
C1 C2 Si3 114.3(4) . . ?
B2 C2 Si3 117.2(4) . . ?
B5 C2 Si3 125.0(4) . . ?
B1 C2 Si3 115.5(4) . . ?
B6 C2 Si3 126.2(5) . . ?
N5 C34 C35 123.7(5) . . ?
N5 C34 C33 119.6(6) . . ?
C35 C34 C33 116.7(6) . . ?
C87 C88 C89 120.7(6) . . ?
C87 C88 C93 120.9(6) . . ?
C89 C88 C93 118.4(6) . . ?
C74 C75 C70 122.2(6) . . ?
C74 C75 H75 118.9 . . ?
C70 C75 H75 118.9 . . ?
C55 C50 C51 120.8(6) . . ?
C55 C50 N6 118.3(6) . . ?
C51 C50 N6 120.8(6) . . ?
N6 C36 C35 123.8(6) . . ?
N6 C36 C37 121.0(6) . . ?
C35 C36 C37 115.3(6) . . ?
C71 C70 C75 115.0(6) . . ?
C71 C70 B11 123.2(6) . . ?
C75 C70 B11 121.1(6) . . ?
C75 C74 C73 121.3(6) . . ?
C75 C74 C76 118.8(7) . . ?
C73 C74 C76 119.8(6) . . ?
C9 C4 C5 121.1(6) . . ?
C9 C4 C3 118.0(6) . . ?
C5 C4 C3 120.9(6) . . ?
C79 C78 C83 116.4(6) . . ?
C79 C78 B11 119.5(6) . . ?
C83 C78 B11 123.4(6) . . ?
N1 C3 N2 106.6(5) . . ?
N1 C3 C4 125.4(5) . . ?
N2 C3 C4 127.7(6) . . ?
N1 C3 Si1 53.5(3) . . ?
N2 C3 Si1 53.1(3) . . ?
C4 C3 Si1 174.7(5) . . ?
C78 C83 C82 121.7(6) . . ?
C78 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
N3 C25 C28 109.9(5) . . ?
N3 C25 C26 106.1(5) . . ?
C28 C25 C26 108.7(6) . . ?
N3 C25 C27 112.0(5) . . ?
C28 C25 C27 111.0(6) . . ?
C26 C25 C27 109.0(6) . . ?
C63 C62 C67 114.0(6) . . ?
C63 C62 B11 124.9(5) . . ?
C67 C62 B11 120.9(5) . . ?
C88 C87 C86 123.0(6) . . ?
C88 C87 H87 118.5 . . ?
C86 C87 H87 118.5 . . ?
C66 C67 C62 122.5(6) . . ?
C66 C67 H67 118.7 . . ?
C62 C67 H67 118.7 . . ?
C96 O013 C95 114.6(11) . . ?
N1 C10 C12 112.2(5) . . ?
N1 C10 C13 106.3(5) . . ?
C12 C10 C13 110.2(6) . . ?
N1 C10 C11 111.1(5) . . ?
C12 C10 C11 108.3(5) . . ?
C13 C10 C11 108.7(5) . . ?
C43 C38 C39 121.9(6) . . ?
C43 C38 N5 120.4(6) . . ?
C39 C38 N5 117.4(6) . . ?
N2 C14 C17 105.8(5) . . ?
N2 C14 C16 108.7(5) . . ?
C17 C14 C16 109.3(6) . . ?
N2 C14 C15 111.3(6) . . ?
C17 C14 C15 109.7(6) . . ?
C16 C14 C15 111.8(6) . . ?
C72 C71 C70 123.5(6) . . ?
C72 C71 H71 118.2 . . ?
C70 C71 H71 118.2 . . ?
C64 C63 C62 123.1(6) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C81 C82 C83 121.0(6) . . ?
C81 C82 C84 119.7(6) . . ?
C83 C82 C84 119.3(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F11 C76 F12 106.9(8) . . ?
F11 C76 F10 106.5(6) . . ?
F12 C76 F10 104.1(6) . . ?
F11 C76 C74 114.1(6) . . ?
F12 C76 C74 112.1(5) . . ?
F10 C76 C74 112.5(7) . . ?
F15 C84 F14 105.7(6) . . ?
F15 C84 F13 106.7(6) . . ?
F14 C84 F13 105.5(6) . . ?
F15 C84 C82 113.5(6) . . ?
F14 C84 C82 112.3(6) . . ?
F13 C84 C82 112.6(6) . . ?
C2 C1 B4 111.1(5) . . ?
C2 C1 B3 111.7(5) . . ?
B4 C1 B3 62.0(4) . . ?
C2 C1 B2 60.3(4) . . ?
B4 C1 B2 63.2(4) . . ?
B3 C1 B2 114.2(5) . . ?
C2 C1 B1 60.5(4) . . ?
B4 C1 B1 113.0(5) . . ?
B3 C1 B1 63.0(4) . . ?
B2 C1 B1 111.7(5) . . ?
C2 C1 Si1 112.8(4) . . ?
B4 C1 Si1 123.1(4) . . ?
B3 C1 Si1 126.7(5) . . ?
B2 C1 Si1 112.5(4) . . ?
B1 C1 Si1 119.3(4) . . ?
C36 C35 C34 126.2(6) . . ?
C36 C35 H35 116.9 . . ?
C34 C35 H35 116.9 . . ?
C67 C66 C65 121.4(6) . . ?
C67 C66 C69 118.4(6) . . ?
C65 C66 C69 120.2(6) . . ?
C71 C72 C73 120.6(7) . . ?
C71 C72 C77 120.9(7) . . ?
C73 C72 C77 118.5(7) . . ?
C20 C19 C24 120.1(6) . . ?
C20 C19 C18 122.6(6) . . ?
C24 C19 C18 117.3(6) . . ?
C87 C86 C91 115.5(6) . . ?
C87 C86 B11 123.9(6) . . ?
C91 C86 B11 120.5(5) . . ?
C30 C29 C32 110.9(6) . . ?
C30 C29 N4 105.3(5) . . ?
C32 C29 N4 111.5(5) . . ?
C30 C29 C31 108.7(6) . . ?
C32 C29 C31 109.9(5) . . ?
N4 C29 C31 110.4(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C43 C42 117.6(6) . . ?
C38 C43 C47 122.9(6) . . ?
C42 C43 C47 119.5(7) . . ?
C90 C89 C88 117.7(6) . . ?
C90 C89 H89 121.2 . . ?
C88 C89 H89 121.2 . . ?
C23 C24 C19 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 C51 C50 117.9(7) . . ?
C52 C51 C56 121.4(7) . . ?
C50 C51 C56 120.7(6) . . ?
C54 C55 C50 117.7(7) . . ?
C54 C55 C59 120.3(6) . . ?
C50 C55 C59 122.0(6) . . ?
F22 C93 F23 107.4(7) . . ?
F22 C93 F24 104.2(7) . . ?
F23 C93 F24 105.7(6) . . ?
F22 C93 C88 113.0(5) . . ?
F23 C93 C88 113.2(6) . . ?
F24 C93 C88 112.6(6) . . ?
C74 C73 C72 117.3(6) . . ?
C74 C73 H73 121.3 . . ?
C72 C73 H73 121.3 . . ?
C6 C5 C4 117.3(7) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C81 C80 C79 120.8(7) . . ?
C81 C80 C85 119.7(6) . . ?
C79 C80 C85 119.4(7) . . ?
C53 C52 C51 122.0(7) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C54 C53 C52 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 122.2(7) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C38 C39 C40 117.5(7) . . ?
C38 C39 C44 122.0(6) . . ?
C40 C39 C44 120.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C18 N3 106.2(5) . . ?
N4 C18 C19 128.0(5) . . ?
N3 C18 C19 125.5(6) . . ?
N4 C18 Si3 53.2(3) . . ?
N3 C18 Si3 53.0(3) . . ?
C19 C18 Si3 174.9(4) . . ?
C82 C81 C80 118.2(6) . . ?
C82 C81 H81 120.9 . . ?
C80 C81 H81 120.9 . . ?
C78 C79 C80 121.9(6) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C89 C90 C91 121.7(7) . . ?
C89 C90 C92 119.4(7) . . ?
C91 C90 C92 118.8(7) . . ?
C65 C64 C63 121.3(6) . . ?
C65 C64 C68 118.8(6) . . ?
C63 C64 C68 119.8(6) . . ?
C90 C91 C86 121.3(6) . . ?
C90 C91 H91 119.3 . . ?
C86 C91 H91 119.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C49 C47 C43 110.5(6) . . ?
C49 C47 C48 110.8(7) . . ?
C43 C47 C48 111.3(6) . . ?
C49 C47 H47 108.0 . . ?
C43 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
C4 C9 C8 119.7(7) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C60 C59 C61 110.7(7) . . ?
C60 C59 C55 113.8(6) . . ?
C61 C59 C55 110.0(6) . . ?
C60 C59 H59 107.3 . . ?
C61 C59 H59 107.3 . . ?
C55 C59 H59 107.3 . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C64 C65 C66 117.6(6) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 H65 121.2 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C2 B2 C1 58.9(4) . . ?
C2 B2 B8 106.5(5) . . ?
C1 B2 B8 105.6(5) . . ?
C2 B2 B6 59.4(4) . . ?
C1 B2 B6 106.2(5) . . ?
B8 B2 B6 60.2(4) . . ?
C2 B2 B4 105.8(5) . . ?
C1 B2 B4 58.0(4) . . ?
B8 B2 B4 60.2(4) . . ?
B6 B2 B4 108.0(5) . . ?
C2 B2 H2 123.0 . . ?
C1 B2 H2 123.8 . . ?
B8 B2 H2 122.3 . . ?
B6 B2 H2 121.7 . . ?
B4 B2 H2 122.4 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C42 C41 C40 119.5(6) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C41 C40 C39 121.5(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C7 C6 C5 122.1(7) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F7 C77 F9 108.5(17) . . ?
F8B C77 F7B 109.6(14) . . ?
F7 C77 F8 108.7(16) . . ?
F9 C77 F8 98.8(17) . . ?
F8B C77 F9B 110.0(16) . . ?
F7B C77 F9B 95.4(13) . . ?
F7 C77 C72 117.0(11) . . ?
F8B C77 C72 118.7(11) . . ?
F9 C77 C72 112.7(11) . . ?
F7B C77 C72 113.1(9) . . ?
F8 C77 C72 109.5(9) . . ?
F9B C77 C72 107.4(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C46 C44 C45 111.5(7) . . ?
C46 C44 C39 110.8(6) . . ?
C45 C44 C39 113.9(6) . . ?
C46 C44 H44 106.7 . . ?
C45 C44 H44 106.7 . . ?
C39 C44 H44 106.7 . . ?
C41 C42 C43 121.9(8) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C58 C56 C57 109.3(8) . . ?
C58 C56 C51 110.6(7) . . ?
C57 C56 C51 110.4(8) . . ?
C58 C56 H56 108.8 . . ?
C57 C56 H56 108.8 . . ?
C51 C56 H56 108.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C2 B6 B5 59.2(4) . . ?
C2 B6 B8 105.4(5) . . ?
B5 B6 B8 108.7(6) . . ?
C2 B6 B2 58.7(4) . . ?
B5 B6 B2 107.8(5) . . ?
B8 B6 B2 59.4(4) . . ?
C2 B6 B10 106.4(6) . . ?
B5 B6 B10 60.5(4) . . ?
B8 B6 B10 60.9(4) . . ?
B2 B6 B10 108.4(5) . . ?
C2 B6 H6A 124.0 . . ?
B5 B6 H6A 121.2 . . ?
B8 B6 H6A 122.0 . . ?
B2 B6 H6A 122.0 . . ?
B10 B6 H6A 121.3 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F5B C68 F6B 102(3) . . ?
F5 C68 F4 111.7(11) . . ?
F5 C68 F6 102.8(8) . . ?
F4 C68 F6 103.6(10) . . ?
F5B C68 F4B 113(2) . . ?
F6B C68 F4B 98(2) . . ?
F5B C68 C64 118.9(19) . . ?
F6B C68 C64 111.5(19) . . ?
F5 C68 C64 113.8(8) . . ?
F4 C68 C64 114.0(7) . . ?
F6 C68 C64 109.8(8) . . ?
F4B C68 C64 110.3(14) . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
B2 B8 B6 60.4(4) . . ?
B2 B8 B4 61.2(4) . . ?
B6 B8 B4 109.0(5) . . ?
B2 B8 B9 108.0(6) . . ?
B6 B8 B9 107.4(5) . . ?
B4 B8 B9 59.1(4) . . ?
B2 B8 B10 108.5(5) . . ?
B6 B8 B10 60.0(4) . . ?
B4 B8 B10 107.6(6) . . ?
B9 B8 B10 59.5(4) . . ?
B2 B8 H8A 121.0 . . ?
B6 B8 H8A 121.4 . . ?
B4 B8 H8A 121.4 . . ?
B9 B8 H8A 122.6 . . ?
B10 B8 H8A 122.0 . . ?
C2 B5 B6 59.4(4) . . ?
C2 B5 B1 59.1(4) . . ?
B6 B5 B1 108.3(5) . . ?
C2 B5 B10 106.4(5) . . ?
B6 B5 B10 60.3(4) . . ?
B1 B5 B10 108.4(5) . . ?
C2 B5 B7 105.5(5) . . ?
B6 B5 B7 108.3(5) . . ?
B1 B5 B7 59.5(5) . . ?
B10 B5 B7 60.4(5) . . ?
C2 B5 H5A 123.7 . . ?
B6 B5 H5A 121.2 . . ?
B1 B5 H5A 121.6 . . ?
B10 B5 H5A 121.6 . . ?
B7 B5 H5A 122.3 . . ?
C86 B11 C70 112.9(5) . . ?
C86 B11 C78 110.7(6) . . ?
C70 B11 C78 102.8(5) . . ?
C86 B11 C62 106.4(5) . . ?
C70 B11 C62 112.4(5) . . ?
C78 B11 C62 111.7(5) . . ?
F1 C69 F2 108.5(11) . . ?
F1 C69 F3 103.9(10) . . ?
F2 C69 F3 99.9(9) . . ?
F1 C69 C66 115.6(9) . . ?
F2 C69 C66 115.1(7) . . ?
F3 C69 C66 112.1(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
B4 B9 B7 108.3(5) . . ?
B4 B9 B10 109.6(6) . . ?
B7 B9 B10 61.0(5) . . ?
B4 B9 B8 60.4(4) . . ?
B7 B9 B8 108.9(5) . . ?
B10 B9 B8 60.7(4) . . ?
B4 B9 B3 59.6(4) . . ?
B7 B9 B3 60.3(4) . . ?
B10 B9 B3 109.7(5) . . ?
B8 B9 B3 108.3(5) . . ?
B4 B9 H9A 121.5 . . ?
B7 B9 H9A 121.3 . . ?
B10 B9 H9A 120.2 . . ?
B8 B9 H9A 121.3 . . ?
B3 B9 H9A 121.5 . . ?
F19 C92 F20 103(3) . . ?
F21B C92 F20B 111.2(10) . . ?
F21B C92 F19B 105.8(11) . . ?
F20B C92 F19B 101.3(9) . . ?
F19 C92 F21 101(3) . . ?
F20 C92 F21 116(3) . . ?
F19 C92 C90 121(2) . . ?
F20 C92 C90 113(3) . . ?
F21B C92 C90 115.1(8) . . ?
F20B C92 C90 112.6(8) . . ?
F19B C92 C90 109.8(8) . . ?
F21 C92 C90 103.5(15) . . ?
C1 B4 B9 105.7(5) . . ?
C1 B4 B3 59.2(4) . . ?
B9 B4 B3 61.1(4) . . ?
C1 B4 B8 104.8(5) . . ?
B9 B4 B8 60.5(4) . . ?
B3 B4 B8 109.6(5) . . ?
C1 B4 B2 58.7(4) . . ?
B9 B4 B2 107.0(5) . . ?
B3 B4 B2 108.2(5) . . ?
B8 B4 B2 58.6(4) . . ?
C1 B4 H4 124.3 . . ?
B9 B4 H4 122.0 . . ?
B3 B4 H4 120.3 . . ?
B8 B4 H4 122.2 . . ?
B2 B4 H4 122.6 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2 B1 C1 58.4(4) . . ?
C2 B1 B5 59.1(4) . . ?
C1 B1 B5 105.7(5) . . ?
C2 B1 B7 106.7(6) . . ?
C1 B1 B7 104.9(5) . . ?
B5 B1 B7 61.1(5) . . ?
C2 B1 B3 106.1(5) . . ?
C1 B1 B3 58.0(4) . . ?
B5 B1 B3 109.0(5) . . ?
B7 B1 B3 60.1(4) . . ?
C2 B1 H1 123.1 . . ?
C1 B1 H1 124.5 . . ?
B5 B1 H1 121.3 . . ?
B7 B1 H1 122.2 . . ?
B3 B1 H1 121.9 . . ?
C1 B3 B4 58.8(4) . . ?
C1 B3 B7 104.8(5) . . ?
B4 B3 B7 107.2(6) . . ?
C1 B3 B9 103.9(5) . . ?
B4 B3 B9 59.2(4) . . ?
B7 B3 B9 59.4(4) . . ?
C1 B3 B1 59.0(4) . . ?
B4 B3 B1 107.2(5) . . ?
B7 B3 B1 59.0(4) . . ?
B9 B3 B1 105.8(5) . . ?
C1 B3 H3 124.4 . . ?
B4 B3 H3 121.9 . . ?
B7 B3 H3 122.7 . . ?
B9 B3 H3 123.6 . . ?
B1 B3 H3 122.5 . . ?
F16 C85 F18 106.3(10) . . ?
F16 C85 F17 107.3(11) . . ?
F18 C85 F17 98.8(8) . . ?
F16 C85 C80 115.4(7) . . ?
F18 C85 C80 114.8(8) . . ?
F17 C85 C80 112.7(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
B1 B7 B9 108.0(5) . . ?
B1 B7 B3 60.9(4) . . ?
B9 B7 B3 60.3(4) . . ?
B1 B7 B5 59.4(4) . . ?
B9 B7 B5 106.7(6) . . ?
B3 B7 B5 108.3(5) . . ?
B1 B7 B10 107.5(6) . . ?
B9 B7 B10 59.5(4) . . ?
B3 B7 B10 108.6(5) . . ?
B5 B7 B10 59.4(5) . . ?
B1 B7 H7A 121.7 . . ?
B9 B7 H7A 122.2 . . ?
B3 B7 H7A 120.8 . . ?
B5 B7 H7A 122.5 . . ?
B10 B7 H7A 122.0 . . ?
B9 B10 B6 107.0(5) . . ?
B9 B10 B5 107.2(6) . . ?
B6 B10 B5 59.3(4) . . ?
B9 B10 B8 59.8(4) . . ?
B6 B10 B8 59.1(4) . . ?
B5 B10 B8 106.4(5) . . ?
B9 B10 B7 59.5(4) . . ?
B6 B10 B7 107.3(5) . . ?
B5 B10 B7 60.2(5) . . ?
B8 B10 B7 107.0(5) . . ?
B9 B10 H10 122.1 . . ?
B6 B10 H10 122.5 . . ?
B5 B10 H10 122.4 . . ?
B8 B10 H10 122.6 . . ?
B7 B10 H10 122.0 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O013 C95 C94 109.9(10) . . ?
O013 C95 H95A 109.7 . . ?
C94 C95 H95A 109.7 . . ?
O013 C95 H95B 109.7 . . ?
C94 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O013 C96 C97 109.0(11) . . ?
O013 C96 H96A 109.9 . . ?
C97 C96 H96A 109.9 . . ?
O013 C96 H96B 109.9 . . ?
C97 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

_refine_diff_density_max         1.795
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.118




_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
