#------------------------------------------------------------------------------
#$Date: 2022-10-05 16:31:13 +0200 (Wed 05 de Oct de 2022) $
#$Revision: 278361 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/14/7711411.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711411
loop_
_publ_author_name
'Jiang, Wenjun'
'Wang, Jinjin'
'Chen, Yilin'
'Chen, Zhikang'
'Li, Jiancheng'
'Jiang, Liuyin'
'Peng, Yanbo'
'Zhu, Hongping'
_publ_section_title
;
 Cuproussiloxane as two self-assemblies,
 Cu₂₀O₂₀Si₁₀Me₁₀R₁₀
 and
 Cu₂₄O₂₄Si₁₂Me₁₂R₁₂,
 with catalytic property.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12432
_journal_page_last               12435
_journal_paper_doi               10.1039/d2dt01018f
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety
'C192 H348 Cu24 N12 O24 Si24, 5.5[C6H8], 2.5[C6H8]'
_chemical_formula_sum            'C240 H412 Cu24 N12 O24 Si24'
_chemical_formula_weight         6048.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.836(3)
_cell_angle_beta                 100.175(3)
_cell_angle_gamma                101.388(3)
_cell_formula_units_Z            1
_cell_length_a                   18.0648(5)
_cell_length_b                   20.5162(6)
_cell_length_c                   23.1502(8)
_cell_measurement_reflns_used    19252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.4860
_cell_measurement_theta_min      2.4000
_cell_volume                     7440.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70498
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        64.920
_diffrn_reflns_theta_max         64.920
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         24414
_refine_ls_number_restraints     1131
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1228
_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)+(0.1676P)²+102.3526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17169
_reflns_number_total             24414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           czk-220718
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7440.9(4)
_cod_database_code               7711411
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.572
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C27(H27), C30(H30), C43(H43), C46(H46), C59(H59),
 C62(H62), C75(H75), C78(H78), C91(H91), C94(H94)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C23(H23), C24(H24), C25(H25), C39(H39), C40(H40),
 C41(H41), C55(H55), C56(H56), C57(H57), C71(H71), C72(H72), C73(H73), C87(H87),
  C88(H88), C89(H89)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 341 electrons were 
found in a volume of 2190Å³ in 2 voids per unit cell. 
This is consistent with the presence of 5.5[C6H8], 2.5[C6H8] per Formula Unit 
which account for 352 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.42618(10) -0.32020(10) 0.39099(9) 0.0529(4) Uani 1 1 d . . . . .
Cu2 Cu -0.45371(9) -0.23624(10) 0.50495(9) 0.0490(4) Uani 1 1 d . . . . .
Cu3 Cu -0.35679(10) -0.19879(10) 0.61843(9) 0.0505(4) Uani 1 1 d . . . . .
Cu4 Cu -0.21160(9) -0.21112(9) 0.64688(9) 0.0478(4) Uani 1 1 d . . . . .
Cu5 Cu -0.23258(10) -0.19872(10) 0.76137(9) 0.0527(4) Uani 1 1 d . . . . .
Cu6 Cu -0.38098(11) -0.18892(10) 0.73144(9) 0.0541(5) Uani 1 1 d . . . . .
Cu7 Cu -0.22287(10) -0.29794(9) 0.80472(9) 0.0507(4) Uani 1 1 d . . . . .
Cu8 Cu -0.19194(9) -0.42249(9) 0.73632(9) 0.0459(4) Uani 1 1 d . . . . .
Cu9 Cu -0.32833(10) -0.49454(9) 0.74174(9) 0.0514(4) Uani 1 1 d . . . . .
Cu10 Cu -0.36180(10) -0.37068(10) 0.80857(9) 0.0517(4) Uani 1 1 d . . . . .
Cu11 Cu -0.42081(10) -0.62625(10) 0.65885(9) 0.0535(5) Uani 1 1 d . . . . .
Cu12 Cu -0.39343(10) -0.70569(10) 0.54346(9) 0.0492(4) Uani 1 1 d . . . . .
Si1 Si -0.27721(17) -0.21054(17) 0.50942(17) 0.0455(7) Uani 1 1 d . . . . .
Si2 Si -0.53319(18) -0.22135(19) 0.61339(17) 0.0471(7) Uani 1 1 d . . . . .
Si3 Si -0.11626(18) -0.28900(17) 0.71295(17) 0.0456(7) Uani 1 1 d . . . . .
Si4 Si -0.32671(19) -0.20220(18) 0.86008(17) 0.0493(8) Uani 1 1 d . . . . .
Si5 Si -0.24459(18) -0.59908(17) 0.66269(17) 0.0446(7) Uani 1 1 d . . . . .
Si6 Si -0.5041(2) -0.5231(2) 0.73836(19) 0.0558(8) Uani 1 1 d . . . . .
Si7 Si -0.29668(19) -0.08324(18) 0.47547(18) 0.0491(8) Uani 1 1 d . . . . .
Si8 Si -0.62454(19) -0.1129(2) 0.60653(18) 0.0512(8) Uani 1 1 d . . . . .
Si9 Si 0.02691(19) -0.1878(2) 0.82910(19) 0.0559(8) Uani 1 1 d . . . . .
Si10 Si -0.2091(2) -0.1534(2) 0.9930(2) 0.0607(9) Uani 1 1 d . . . . .
Si11 Si -0.2514(2) -0.7166(2) 0.7140(2) 0.0613(9) Uani 1 1 d . . . . .
Si12 Si -0.5861(2) -0.6175(2) 0.7962(2) 0.0656(10) Uani 1 1 d . . . . .
O1 O -0.3700(4) -0.2406(5) 0.4691(4) 0.0516(19) Uani 1 1 d . . . . .
O2 O -0.5387(4) -0.2338(5) 0.5391(4) 0.0502(18) Uani 1 1 d . . . . .
O3 O -0.2709(4) -0.1918(4) 0.5854(4) 0.0497(18) Uani 1 1 d . . . . .
O4 O -0.4445(5) -0.2089(5) 0.6507(4) 0.057(2) Uani 1 1 d . . . . .
O5 O -0.1602(5) -0.2258(4) 0.7147(4) 0.0514(19) Uani 1 1 d . . . . .
O6 O -0.3066(5) -0.1731(5) 0.8077(4) 0.0562(19) Uani 1 1 d . . . . .
O7 O -0.1507(4) -0.3238(4) 0.7584(4) 0.0441(17) Uani 1 1 d . . . . .
O8 O -0.2972(4) -0.2740(4) 0.8499(4) 0.0499(19) Uani 1 1 d . . . . .
O9 O -0.2422(5) -0.5191(4) 0.7173(4) 0.0500(18) Uani 1 1 d . . . . .
O10 O -0.4160(6) -0.4689(5) 0.7642(5) 0.068(3) Uani 1 1 d . . . . .
O11 O -0.3363(5) -0.6497(4) 0.6300(4) 0.0527(19) Uani 1 1 d . . . . .
O12 O -0.5079(5) -0.6042(5) 0.6860(5) 0.063(2) Uani 1 1 d . . . . .
N1 N -0.2391(5) -0.1309(5) 0.5010(5) 0.046(2) Uani 1 1 d . . . . .
N2 N -0.5598(5) -0.1424(5) 0.6510(5) 0.0449(19) Uani 1 1 d . . . . .
N3 N -0.0171(5) -0.2513(5) 0.7458(5) 0.0433(18) Uani 1 1 d . . . . .
N4 N -0.2746(6) -0.1358(6) 0.9391(5) 0.057(2) Uani 1 1 d . . . . .
N5 N -0.1989(6) -0.6454(5) 0.7002(5) 0.049(2) Uani 1 1 d . . . . .
N6 N -0.5337(6) -0.5319(6) 0.8038(5) 0.057(2) Uani 1 1 d . . . . .
C1 C -0.2300(8) -0.2838(7) 0.4767(7) 0.057(3) Uani 1 1 d . . . . .
H1A H -0.245146 -0.321600 0.491881 0.086 Uiso 1 1 calc R U . . .
H1B H -0.172725 -0.262254 0.492003 0.086 Uiso 1 1 calc R U . . .
H1C H -0.247140 -0.306502 0.428878 0.086 Uiso 1 1 calc R U . . .
C2 C -0.3599(7) -0.0528(7) 0.5316(7) 0.052(3) Uani 1 1 d . . . . .
H2A H -0.327376 -0.010653 0.572620 0.078 Uiso 1 1 calc R U . . .
H2B H -0.383806 -0.093756 0.540561 0.078 Uiso 1 1 calc R U . . .
H2C H -0.401418 -0.038141 0.510657 0.078 Uiso 1 1 calc R U . . .
C3 C -0.3619(8) -0.1397(8) 0.3897(7) 0.061(3) Uani 1 1 d . . . . .
H3A H -0.331124 -0.139639 0.358915 0.091 Uiso 1 1 calc R U . . .
H3B H -0.404717 -0.118369 0.382658 0.091 Uiso 1 1 calc R U . . .
H3C H -0.384079 -0.190636 0.382894 0.091 Uiso 1 1 calc R U . . .
C4 C -0.2319(9) 0.0015(8) 0.4775(8) 0.069(4) Uani 1 1 d . . . . .
H4A H -0.203303 -0.013174 0.444597 0.103 Uiso 1 1 calc R U . . .
H4B H -0.194198 0.030636 0.520889 0.103 Uiso 1 1 calc R U . . .
H4C H -0.264199 0.031255 0.468186 0.103 Uiso 1 1 calc R U . . .
C5 C -0.1531(7) -0.1006(7) 0.5209(7) 0.052(2) Uani 1 1 d . . . . .
C6 C -0.1120(7) -0.0477(6) 0.5843(7) 0.050(2) Uani 1 1 d . . . . .
C7 C -0.0312(7) -0.0200(7) 0.5989(7) 0.056(3) Uani 1 1 d . . . . .
H7 H -0.002822 0.016471 0.641833 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0088(8) -0.0427(8) 0.5544(8) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.064182 -0.022192 0.565977 0.077 Uiso 1 1 calc R U . . .
C9 C -0.0322(7) -0.0969(7) 0.4908(8) 0.063(3) Uani 1 1 d . . . . .
H9 H -0.003988 -0.113874 0.459736 0.076 Uiso 1 1 calc R U . . .
C10 C -0.1132(7) -0.1260(7) 0.4726(7) 0.055(2) Uani 1 1 d . . . . .
C11 C -0.1518(7) -0.0204(7) 0.6385(7) 0.058(3) Uani 1 1 d . . . . .
H11 H -0.208599 -0.049717 0.620754 0.069 Uiso 1 1 calc R U . . .
C12 C -0.1168(8) -0.0322(8) 0.6970(7) 0.061(3) Uani 1 1 d . . . . .
H12A H -0.112809 -0.082746 0.682058 0.092 Uiso 1 1 calc R U . . .
H12B H -0.150636 -0.024540 0.726264 0.092 Uiso 1 1 calc R U . . .
H12C H -0.064256 0.003110 0.720373 0.092 Uiso 1 1 calc R U . . .
C13 C -0.1471(9) 0.0606(7) 0.6581(8) 0.071(4) Uani 1 1 d . . . . .
H13A H -0.167934 0.066828 0.619147 0.106 Uiso 1 1 calc R U . . .
H13B H -0.092088 0.090990 0.678778 0.106 Uiso 1 1 calc R U . . .
H13C H -0.178118 0.075948 0.688908 0.106 Uiso 1 1 calc R U . . .
C14 C -0.1563(8) -0.1812(8) 0.4026(8) 0.063(3) Uani 1 1 d . . . . .
H14 H -0.211646 -0.203894 0.400543 0.075 Uiso 1 1 calc R U . . .
C15 C -0.1178(8) -0.2430(9) 0.3777(10) 0.093(6) Uani 1 1 d . . . . .
H15A H -0.110909 -0.264427 0.408772 0.140 Uiso 1 1 calc R U . . .
H15B H -0.066459 -0.222711 0.373261 0.140 Uiso 1 1 calc R U . . .
H15C H -0.151569 -0.281559 0.335114 0.140 Uiso 1 1 calc R U . . .
C16 C -0.1583(9) -0.1433(10) 0.3572(9) 0.080(4) Uani 1 1 d . . . . .
H16A H -0.189168 -0.108268 0.368735 0.120 Uiso 1 1 calc R U . . .
H16B H -0.182475 -0.180642 0.311905 0.120 Uiso 1 1 calc R U . . .
H16C H -0.104518 -0.116682 0.361945 0.120 Uiso 1 1 calc R U . . .
C17 C -0.5951(9) -0.3048(8) 0.6115(8) 0.071(4) Uani 1 1 d . . . . .
H17A H -0.579574 -0.347807 0.585759 0.107 Uiso 1 1 calc R U . . .
H17B H -0.650297 -0.311570 0.591535 0.107 Uiso 1 1 calc R U . . .
H17C H -0.588474 -0.299659 0.656119 0.107 Uiso 1 1 calc R U . . .
C18 C -0.5813(7) -0.0819(8) 0.5505(7) 0.060(3) Uani 1 1 d . . . . .
H18A H -0.554661 -0.116873 0.527609 0.090 Uiso 1 1 calc R U . . .
H18B H -0.543302 -0.032621 0.576023 0.090 Uiso 1 1 calc R U . . .
H18C H -0.623303 -0.079844 0.518661 0.090 Uiso 1 1 calc R U . . .
C19 C -0.7152(7) -0.1907(7) 0.5541(7) 0.054(3) Uani 1 1 d . . . . .
H19A H -0.701063 -0.236665 0.535201 0.081 Uiso 1 1 calc R U . . .
H19B H -0.741341 -0.180662 0.518917 0.081 Uiso 1 1 calc R U . . .
H19C H -0.750801 -0.195653 0.580488 0.081 Uiso 1 1 calc R U . . .
C20 C -0.6510(9) -0.0346(8) 0.6674(7) 0.067(4) Uani 1 1 d . . . . .
H20A H -0.691153 -0.054888 0.684378 0.100 Uiso 1 1 calc R U . . .
H20B H -0.671646 -0.006531 0.645894 0.100 Uiso 1 1 calc R U . . .
H20C H -0.604036 -0.001778 0.703596 0.100 Uiso 1 1 calc R U . . .
C21 C -0.5245(7) -0.0982(7) 0.7205(6) 0.053(2) Uani 1 1 d . . . . .
C22 C -0.5626(7) -0.1117(7) 0.7657(7) 0.054(2) Uani 1 1 d . . . . .
C23 C -0.5240(8) -0.0717(8) 0.8311(7) 0.057(3) Uani 1 1 d . . . . .
H23 H -0.547971 -0.081255 0.861504 0.069 Uiso 1 1 calc R U . . .
C24 C -0.4516(8) -0.0182(7) 0.8550(7) 0.058(3) Uani 1 1 d . . . . .
H24 H -0.426688 0.008492 0.900585 0.069 Uiso 1 1 calc R U . . .
C25 C -0.4174(7) -0.0050(7) 0.8112(7) 0.055(3) Uani 1 1 d . . . . .
H25 H -0.367559 0.031089 0.826979 0.066 Uiso 1 1 calc R U . . .
C26 C -0.4521(7) -0.0416(8) 0.7452(7) 0.056(3) Uani 1 1 d . . . . .
C27 C -0.6426(7) -0.1671(8) 0.7440(7) 0.057(3) Uani 1 1 d . . . . .
H27 H -0.660117 -0.192252 0.695235 0.069 Uiso 1 1 calc R U . . .
C28 C -0.6408(9) -0.2267(8) 0.7690(8) 0.071(4) Uani 1 1 d . . . . .
H28A H -0.598067 -0.247856 0.758426 0.107 Uiso 1 1 calc R U . . .
H28B H -0.691091 -0.265954 0.748032 0.107 Uiso 1 1 calc R U . . .
H28C H -0.632144 -0.204231 0.816452 0.107 Uiso 1 1 calc R U . . .
C29 C -0.7036(9) -0.1298(10) 0.7682(8) 0.077(4) Uani 1 1 d . . . . .
H29A H -0.706575 -0.092134 0.752438 0.116 Uiso 1 1 calc R U . . .
H29B H -0.688296 -0.106400 0.816005 0.116 Uiso 1 1 calc R U . . .
H29C H -0.755128 -0.166936 0.751508 0.116 Uiso 1 1 calc R U . . .
C30 C -0.4131(7) -0.0214(8) 0.6978(6) 0.059(3) Uani 1 1 d . . . . .
H30 H -0.439600 -0.060993 0.652369 0.071 Uiso 1 1 calc R U . . .
C31 C -0.4227(11) 0.0535(9) 0.7009(8) 0.080(4) Uani 1 1 d . . . . .
H31A H -0.478808 0.049536 0.688996 0.120 Uiso 1 1 calc R U . . .
H31B H -0.398115 0.065358 0.670343 0.120 Uiso 1 1 calc R U . . .
H31C H -0.397349 0.092650 0.745327 0.120 Uiso 1 1 calc R U . . .
C32 C -0.3249(8) -0.0152(9) 0.7138(8) 0.073(4) Uani 1 1 d . . . . .
H32A H -0.318154 -0.062658 0.710419 0.109 Uiso 1 1 calc R U . . .
H32B H -0.298319 0.023303 0.758359 0.109 Uiso 1 1 calc R U . . .
H32C H -0.302126 -0.002230 0.682939 0.109 Uiso 1 1 calc R U . . .
C33 C -0.1406(7) -0.3601(8) 0.6288(6) 0.056(3) Uani 1 1 d . . . . .
H33A H -0.197905 -0.379162 0.610377 0.084 Uiso 1 1 calc R U . . .
H33B H -0.119418 -0.400689 0.628420 0.084 Uiso 1 1 calc R U . . .
H33C H -0.117589 -0.338609 0.602615 0.084 Uiso 1 1 calc R U . . .
C34 C 0.0215(9) -0.2346(8) 0.8836(7) 0.066(3) Uani 1 1 d . . . . .
H34A H -0.030596 -0.270330 0.868810 0.099 Uiso 1 1 calc R U . . .
H34B H 0.030499 -0.197632 0.928414 0.099 Uiso 1 1 calc R U . . .
H34C H 0.061852 -0.260439 0.882102 0.099 Uiso 1 1 calc R U . . .
C35 C -0.0255(8) -0.1158(8) 0.8472(8) 0.068(4) Uani 1 1 d . . . . .
H35A H -0.021508 -0.092714 0.817471 0.101 Uiso 1 1 calc R U . . .
H35B H -0.001558 -0.078101 0.892394 0.101 Uiso 1 1 calc R U . . .
H35C H -0.080996 -0.138760 0.841230 0.101 Uiso 1 1 calc R U . . .
C36 C 0.1331(8) -0.1437(9) 0.8413(7) 0.068(4) Uani 1 1 d . . . . .
H36A H 0.137748 -0.123664 0.809498 0.102 Uiso 1 1 calc R U . . .
H36B H 0.161635 -0.180741 0.835198 0.102 Uiso 1 1 calc R U . . .
H36C H 0.155627 -0.103526 0.885613 0.102 Uiso 1 1 calc R U . . .
C37 C 0.0389(6) -0.2708(6) 0.7082(6) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.0585(7) -0.2332(7) 0.6704(7) 0.051(3) Uani 1 1 d . . . . .
C39 C 0.1103(7) -0.2548(8) 0.6340(8) 0.061(3) Uani 1 1 d . . . . .
H39 H 0.121022 -0.232643 0.605989 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1470(8) -0.3073(8) 0.6366(8) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.186386 -0.317221 0.614962 0.080 Uiso 1 1 calc R U . . .
C41 C 0.1232(8) -0.3457(8) 0.6732(8) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.144582 -0.384467 0.673099 0.078 Uiso 1 1 calc R U . . .
C42 C 0.0710(7) -0.3286(7) 0.7080(7) 0.051(3) Uani 1 1 d . . . . .
C43 C 0.0241(7) -0.1747(7) 0.6657(8) 0.058(3) Uani 1 1 d . . . . .
H43 H -0.010963 -0.166324 0.695150 0.069 Uiso 1 1 calc R U . . .
C44 C -0.0265(10) -0.1996(9) 0.5963(9) 0.082(4) Uani 1 1 d . . . . .
H44A H -0.061741 -0.249686 0.580300 0.123 Uiso 1 1 calc R U . . .
H44B H 0.007597 -0.199603 0.567754 0.123 Uiso 1 1 calc R U . . .
H44C H -0.057691 -0.165600 0.596450 0.123 Uiso 1 1 calc R U . . .
C45 C 0.0882(8) -0.1013(7) 0.6893(9) 0.069(4) Uani 1 1 d . . . . .
H45A H 0.119339 -0.086545 0.733968 0.103 Uiso 1 1 calc R U . . .
H45B H 0.063583 -0.063002 0.688640 0.103 Uiso 1 1 calc R U . . .
H45C H 0.122584 -0.107461 0.660471 0.103 Uiso 1 1 calc R U . . .
C46 C 0.0487(7) -0.3715(7) 0.7463(7) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.011898 -0.350324 0.770378 0.065 Uiso 1 1 calc R U . . .
C47 C 0.0057(10) -0.4554(7) 0.6985(8) 0.075(4) Uani 1 1 d . . . . .
H47A H -0.024110 -0.478457 0.720571 0.113 Uiso 1 1 calc R U . . .
H47B H 0.044739 -0.480869 0.685445 0.113 Uiso 1 1 calc R U . . .
H47C H -0.030388 -0.459050 0.659602 0.113 Uiso 1 1 calc R U . . .
C48 C 0.1218(8) -0.3652(10) 0.7963(9) 0.083(5) Uani 1 1 d . . . . .
H48A H 0.153128 -0.313151 0.821299 0.124 Uiso 1 1 calc R U . . .
H48B H 0.153676 -0.393882 0.773249 0.124 Uiso 1 1 calc R U . . .
H48C H 0.105159 -0.384464 0.826039 0.124 Uiso 1 1 calc R U . . .
C49 C -0.4344(7) -0.2277(8) 0.8455(7) 0.060(3) Uani 1 1 d . . . . .
H49A H -0.459953 -0.242565 0.799476 0.090 Uiso 1 1 calc R U . . .
H49B H -0.449173 -0.185116 0.873031 0.090 Uiso 1 1 calc R U . . .
H49C H -0.451259 -0.268938 0.856302 0.090 Uiso 1 1 calc R U . . .
C50 C -0.1252(8) -0.1769(9) 0.9638(8) 0.070(4) Uani 1 1 d . . . . .
H50A H -0.143290 -0.226602 0.927461 0.106 Uiso 1 1 calc R U . . .
H50B H -0.085517 -0.175489 0.999409 0.106 Uiso 1 1 calc R U . . .
H50C H -0.102171 -0.140990 0.948898 0.106 Uiso 1 1 calc R U . . .
C51 C -0.2581(8) -0.2282(8) 1.0100(7) 0.066(3) Uani 1 1 d . . . . .
H51A H -0.282468 -0.273297 0.968990 0.099 Uiso 1 1 calc R U . . .
H51B H -0.298718 -0.214128 1.031074 0.099 Uiso 1 1 calc R U . . .
H51C H -0.219366 -0.237368 1.039064 0.099 Uiso 1 1 calc R U . . .
C52 C -0.1639(9) -0.0661(8) 1.0716(7) 0.065(3) Uani 1 1 d . . . . .
H52A H -0.205066 -0.043792 1.084741 0.098 Uiso 1 1 calc R U . . .
H52B H -0.124603 -0.031200 1.065143 0.098 Uiso 1 1 calc R U . . .
H52C H -0.138630 -0.077971 1.105815 0.098 Uiso 1 1 calc R U . . .
C53 C -0.2880(8) -0.0653(8) 0.9638(6) 0.057(3) Uani 1 1 d . . . . .
C54 C -0.3454(9) -0.0513(9) 0.9980(6) 0.069(3) Uani 1 1 d . . . . .
C55 C -0.3510(10) 0.0212(9) 1.0235(7) 0.076(4) Uani 1 1 d . . . . .
H55 H -0.387007 0.031837 1.048740 0.091 Uiso 1 1 calc R U . . .
C56 C -0.3100(10) 0.0750(10) 1.0148(8) 0.085(4) Uani 1 1 d . . . . .
H56 H -0.318547 0.122256 1.032244 0.102 Uiso 1 1 calc R U . . .
C57 C -0.2533(9) 0.0641(8) 0.9798(8) 0.075(4) Uani 1 1 d . . . . .
H57 H -0.223083 0.103082 0.973538 0.089 Uiso 1 1 calc R U . . .
C58 C -0.2435(9) -0.0085(8) 0.9541(6) 0.064(3) Uani 1 1 d . . . . .
C59 C -0.3940(10) -0.1094(10) 1.0104(8) 0.081(4) Uani 1 1 d . . . . .
H59 H -0.383509 -0.157453 0.986551 0.097 Uiso 1 1 calc R U . . .
C60 C -0.4832(10) -0.1190(10) 0.9870(8) 0.086(5) Uani 1 1 d . . . . .
H60A H -0.497706 -0.129700 0.940706 0.129 Uiso 1 1 calc R U . . .
H60B H -0.494545 -0.073277 1.012651 0.129 Uiso 1 1 calc R U . . .
H60C H -0.513570 -0.159948 0.992896 0.129 Uiso 1 1 calc R U . . .
C61 C -0.3746(11) -0.0896(14) 1.0838(8) 0.104(6) Uani 1 1 d . . . . .
H61A H -0.318643 -0.083545 1.100548 0.156 Uiso 1 1 calc R U . . .
H61B H -0.406422 -0.129451 1.090266 0.156 Uiso 1 1 calc R U . . .
H61C H -0.386284 -0.043393 1.107261 0.156 Uiso 1 1 calc R U . . .
C62 C -0.1792(9) -0.0199(9) 0.9163(8) 0.072(3) Uani 1 1 d . . . . .
H62 H -0.178467 -0.072451 0.900923 0.087 Uiso 1 1 calc R U . . .
C63 C -0.1992(10) -0.0051(8) 0.8592(7) 0.075(4) Uani 1 1 d . . . . .
H63A H -0.248927 -0.041244 0.828746 0.112 Uiso 1 1 calc R U . . .
H63B H -0.157364 -0.009117 0.837360 0.112 Uiso 1 1 calc R U . . .
H63C H -0.204717 0.044891 0.873266 0.112 Uiso 1 1 calc R U . . .
C64 C -0.0938(10) 0.0330(9) 0.9626(8) 0.081(4) Uani 1 1 d . . . . .
H64A H -0.054367 0.021937 0.939045 0.122 Uiso 1 1 calc R U . . .
H64B H -0.082015 0.024669 1.001710 0.122 Uiso 1 1 calc R U . . .
H64C H -0.092600 0.084746 0.975406 0.122 Uiso 1 1 calc R U . . .
C65 C -0.2020(7) -0.5847(7) 0.6000(7) 0.054(3) Uani 1 1 d . . . . .
H65A H -0.224844 -0.551373 0.586790 0.080 Uiso 1 1 calc R U . . .
H65B H -0.213765 -0.632348 0.561924 0.080 Uiso 1 1 calc R U . . .
H65C H -0.144888 -0.562800 0.618052 0.080 Uiso 1 1 calc R U . . .
C66 C -0.3119(9) -0.7965(8) 0.6364(8) 0.071(4) Uani 1 1 d . . . . .
H66A H -0.293192 -0.792983 0.600230 0.106 Uiso 1 1 calc R U . . .
H66B H -0.367013 -0.796387 0.629488 0.106 Uiso 1 1 calc R U . . .
H66C H -0.307687 -0.842482 0.638515 0.106 Uiso 1 1 calc R U . . .
C67 C -0.3175(9) -0.6838(9) 0.7675(8) 0.072(4) Uani 1 1 d . . . . .
H67A H -0.285063 -0.649957 0.812108 0.108 Uiso 1 1 calc R U . . .
H67B H -0.352767 -0.726493 0.767879 0.108 Uiso 1 1 calc R U . . .
H67C H -0.348682 -0.658052 0.750186 0.108 Uiso 1 1 calc R U . . .
C68 C -0.1787(9) -0.7482(8) 0.7573(8) 0.069(4) Uani 1 1 d . . . . .
H68A H -0.136555 -0.754030 0.735942 0.104 Uiso 1 1 calc R U . . .
H68B H -0.205346 -0.795736 0.755501 0.104 Uiso 1 1 calc R U . . .
H68C H -0.156260 -0.711399 0.802917 0.104 Uiso 1 1 calc R U . . .
C69 C -0.1144(8) -0.6216(7) 0.7245(7) 0.054(2) Uani 1 1 d . . . . .
C70 C -0.0742(7) -0.5690(6) 0.7882(7) 0.052(2) Uani 1 1 d . . . . .
C71 C 0.0064(8) -0.5497(7) 0.8099(7) 0.060(3) Uani 1 1 d . . . . .
H71 H 0.032605 -0.514096 0.853643 0.072 Uiso 1 1 calc R U . . .
C72 C 0.0517(9) -0.5821(8) 0.7683(7) 0.068(3) Uani 1 1 d . . . . .
H72 H 0.107400 -0.569070 0.783024 0.082 Uiso 1 1 calc R U . . .
C73 C 0.0101(8) -0.6335(7) 0.7053(7) 0.060(3) Uani 1 1 d . . . . .
H73 H 0.038494 -0.657038 0.676814 0.072 Uiso 1 1 calc R U . . .
C74 C -0.0710(7) -0.6526(6) 0.6816(7) 0.052(2) Uani 1 1 d . . . . .
C75 C -0.1162(9) -0.5293(7) 0.8351(7) 0.062(3) Uani 1 1 d . . . . .
H75 H -0.173428 -0.546662 0.811416 0.074 Uiso 1 1 calc R U . . .
C76 C -0.0878(9) -0.4457(8) 0.8588(8) 0.072(4) Uani 1 1 d . . . . .
H76A H -0.092771 -0.434426 0.821144 0.109 Uiso 1 1 calc R U . . .
H76B H -0.032604 -0.426727 0.884757 0.109 Uiso 1 1 calc R U . . .
H76C H -0.119854 -0.422334 0.885819 0.109 Uiso 1 1 calc R U . . .
C77 C -0.1073(12) -0.5474(11) 0.8958(9) 0.091(5) Uani 1 1 d . . . . .
H77A H -0.135631 -0.520774 0.924906 0.137 Uiso 1 1 calc R U . . .
H77B H -0.051490 -0.531877 0.919407 0.137 Uiso 1 1 calc R U . . .
H77C H -0.129290 -0.600707 0.880788 0.137 Uiso 1 1 calc R U . . .
C78 C -0.1081(8) -0.7106(7) 0.6115(7) 0.057(3) Uani 1 1 d . . . . .
H78 H -0.163673 -0.709583 0.599305 0.068 Uiso 1 1 calc R U . . .
C79 C -0.0690(8) -0.6936(9) 0.5634(8) 0.068(4) Uani 1 1 d . . . . .
H79A H -0.104003 -0.722800 0.518990 0.102 Uiso 1 1 calc R U . . .
H79B H -0.019328 -0.706305 0.566026 0.102 Uiso 1 1 calc R U . . .
H79C H -0.058428 -0.640819 0.574554 0.102 Uiso 1 1 calc R U . . .
C80 C -0.1119(8) -0.7891(7) 0.5993(8) 0.068(4) Uani 1 1 d . . . . .
H80A H -0.123196 -0.819911 0.552320 0.102 Uiso 1 1 calc R U . . .
H80B H -0.153673 -0.808313 0.615440 0.102 Uiso 1 1 calc R U . . .
H80C H -0.061374 -0.790156 0.622167 0.102 Uiso 1 1 calc R U . . .
C81 C -0.5696(10) -0.4856(11) 0.6950(9) 0.084(5) Uani 1 1 d . . . . .
H81A H -0.557148 -0.491110 0.654136 0.126 Uiso 1 1 calc R U . . .
H81B H -0.561142 -0.433090 0.722920 0.126 Uiso 1 1 calc R U . . .
H81C H -0.624775 -0.512990 0.685306 0.126 Uiso 1 1 calc R U . . .
C82 C -0.6790(8) -0.6551(9) 0.7296(9) 0.079(4) Uani 1 1 d . . . . .
H82A H -0.706484 -0.617262 0.736044 0.118 Uiso 1 1 calc R U . . .
H82B H -0.712449 -0.698611 0.730081 0.118 Uiso 1 1 calc R U . . .
H82C H -0.666999 -0.669211 0.687508 0.118 Uiso 1 1 calc R U . . .
C83 C -0.5314(10) -0.6886(9) 0.7791(8) 0.077(4) Uani 1 1 d . . . . .
H83A H -0.517002 -0.696929 0.738425 0.115 Uiso 1 1 calc R U . . .
H83B H -0.564939 -0.735013 0.774639 0.115 Uiso 1 1 calc R U . . .
H83C H -0.483612 -0.670884 0.815140 0.115 Uiso 1 1 calc R U . . .
C84 C -0.6080(11) -0.6015(10) 0.8769(9) 0.083(4) Uani 1 1 d . . . . .
H84A H -0.615166 -0.552282 0.896855 0.124 Uiso 1 1 calc R U . . .
H84B H -0.564047 -0.604779 0.906129 0.124 Uiso 1 1 calc R U . . .
H84C H -0.656161 -0.639142 0.869356 0.124 Uiso 1 1 calc R U . . .
C85 C -0.5061(8) -0.4680(8) 0.8658(7) 0.059(3) Uani 1 1 d . . . . .
C86 C -0.5556(9) -0.4221(9) 0.8815(8) 0.068(3) Uani 1 1 d . . . . .
C87 C -0.5312(10) -0.3601(9) 0.9431(9) 0.077(4) Uani 1 1 d . . . . .
H87 H -0.562985 -0.327794 0.953775 0.092 Uiso 1 1 calc R U . . .
C88 C -0.4622(10) -0.3461(9) 0.9872(9) 0.080(4) Uani 1 1 d . . . . .
H88 H -0.448774 -0.306758 1.029810 0.096 Uiso 1 1 calc R U . . .
C89 C -0.4094(9) -0.3903(9) 0.9703(7) 0.070(3) Uani 1 1 d . . . . .
H89 H -0.358586 -0.377629 0.998730 0.084 Uiso 1 1 calc R U . . .
C90 C -0.4367(9) -0.4526(8) 0.9101(7) 0.064(3) Uani 1 1 d . . . . .
C91 C -0.6350(9) -0.4338(9) 0.8368(9) 0.078(4) Uani 1 1 d . . . . .
H91 H -0.642407 -0.476803 0.794186 0.094 Uiso 1 1 calc R U . . .
C92 C -0.6407(10) -0.3685(10) 0.8223(10) 0.087(5) Uani 1 1 d . . . . .
H92A H -0.594332 -0.352027 0.809380 0.130 Uiso 1 1 calc R U . . .
H92B H -0.643202 -0.327917 0.861418 0.130 Uiso 1 1 calc R U . . .
H92C H -0.688257 -0.383524 0.786682 0.130 Uiso 1 1 calc R U . . .
C93 C -0.7059(10) -0.4543(11) 0.8636(10) 0.091(5) Uani 1 1 d . . . . .
H93A H -0.755476 -0.469697 0.829897 0.136 Uiso 1 1 calc R U . . .
H93B H -0.704527 -0.411078 0.902402 0.136 Uiso 1 1 calc R U . . .
H93C H -0.701848 -0.494931 0.875081 0.136 Uiso 1 1 calc R U . . .
C94 C -0.3791(9) -0.5014(8) 0.8961(7) 0.064(3) Uani 1 1 d . . . . .
H94 H -0.399019 -0.538206 0.849072 0.077 Uiso 1 1 calc R U . . .
C95 C -0.3804(11) -0.5436(9) 0.9370(8) 0.082(4) Uani 1 1 d . . . . .
H95A H -0.342434 -0.571937 0.929997 0.122 Uiso 1 1 calc R U . . .
H95B H -0.433265 -0.577429 0.924258 0.122 Uiso 1 1 calc R U . . .
H95C H -0.366448 -0.508668 0.983221 0.122 Uiso 1 1 calc R U . . .
C96 C -0.2975(9) -0.4580(10) 0.9076(7) 0.076(4) Uani 1 1 d . . . . .
H96A H -0.267834 -0.491715 0.887906 0.113 Uiso 1 1 calc R U . . .
H96B H -0.272307 -0.430120 0.954675 0.113 Uiso 1 1 calc R U . . .
H96C H -0.298358 -0.423626 0.887834 0.113 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu11 128.3(3) . 2_446 y
O1 Cu1 O12 173.5(4) . 2_446 y
O12 Cu1 Cu11 45.4(3) 2_446 2_446 y
O1 Cu2 Cu3 88.9(3) . . y
O2 Cu2 Cu3 92.1(3) . . y
O2 Cu2 O1 178.7(4) . . y
O3 Cu3 Cu2 91.6(3) . . y
O3 Cu3 O4 178.4(4) . . y
O4 Cu3 Cu2 88.0(3) . . y
O3 Cu4 Cu5 128.2(3) . . y
O5 Cu4 Cu5 44.6(3) . . y
O5 Cu4 O3 172.8(4) . . y
O5 Cu5 Cu7 90.1(2) . . y
O5 Cu5 O6 179.0(4) . . y
O6 Cu5 Cu7 89.3(3) . . y
O4 Cu6 Cu3 44.7(3) . . y
O4 Cu6 O6 172.4(4) . . y
O6 Cu6 Cu3 128.2(3) . . y
O7 Cu7 Cu5 89.2(2) . . y
O7 Cu7 O8 178.7(4) . . y
O8 Cu7 Cu5 91.1(3) . . y
O7 Cu8 Cu7 44.3(2) . . y
O7 Cu8 O9 174.0(3) . . y
O9 Cu8 Cu7 129.8(3) . . y
O9 Cu9 Cu11 91.1(3) . . y
O9 Cu9 O10 178.1(4) . . y
O10 Cu9 Cu11 88.7(3) . . y
O8 Cu10 Cu9 129.1(2) . . y
O10 Cu10 Cu9 44.2(3) . . y
O10 Cu10 O8 173.3(4) . . y
O11 Cu11 Cu9 89.4(3) . . y
O11 Cu11 O12 178.6(4) . . y
O12 Cu11 Cu9 91.8(3) . . y
O2 Cu12 Cu2 44.8(2) 2_446 2_446 y
O11 Cu12 Cu2 128.1(3) . 2_446 y
O11 Cu12 O2 172.3(4) . 2_446 y
O1 Si1 N1 105.5(4) . . ?
O1 Si1 C1 109.3(6) . . ?
O3 Si1 O1 108.2(4) . . ?
O3 Si1 N1 111.1(5) . . ?
O3 Si1 C1 108.6(5) . . ?
N1 Si1 C1 114.0(5) . . ?
O2 Si2 N2 107.1(4) . . ?
O2 Si2 C17 108.8(6) . . ?
O4 Si2 O2 109.5(4) . . ?
O4 Si2 N2 108.9(5) . . ?
O4 Si2 C17 108.1(6) . . ?
N2 Si2 C17 114.4(6) . . ?
O5 Si3 N3 111.6(4) . . ?
O5 Si3 C33 109.6(6) . . ?
O7 Si3 O5 105.3(4) . . ?
O7 Si3 N3 108.4(5) . . ?
O7 Si3 C33 110.7(5) . . ?
N3 Si3 C33 111.1(5) . . ?
O6 Si4 O8 109.5(5) . . ?
O6 Si4 N4 110.2(5) . . ?
O6 Si4 C49 107.8(6) . . ?
O8 Si4 N4 105.9(5) . . ?
O8 Si4 C49 109.5(5) . . ?
N4 Si4 C49 113.9(6) . . ?
O9 Si5 O11 108.0(4) . . ?
O9 Si5 N5 109.9(5) . . ?
O9 Si5 C65 108.5(5) . . ?
O11 Si5 N5 105.2(5) . . ?
O11 Si5 C65 110.3(6) . . ?
N5 Si5 C65 114.8(5) . . ?
O10 Si6 O12 110.0(5) . . ?
O10 Si6 N6 109.8(6) . . ?
O10 Si6 C81 108.3(7) . . ?
O12 Si6 N6 108.2(5) . . ?
O12 Si6 C81 107.5(7) . . ?
N6 Si6 C81 113.0(6) . . ?
N1 Si7 C2 110.5(5) . . ?
N1 Si7 C3 112.7(6) . . ?
N1 Si7 C4 109.7(6) . . ?
C3 Si7 C2 108.7(6) . . ?
C4 Si7 C2 108.0(6) . . ?
C4 Si7 C3 107.1(7) . . ?
N2 Si8 C18 113.0(5) . . ?
N2 Si8 C19 109.9(5) . . ?
N2 Si8 C20 107.8(6) . . ?
C18 Si8 C20 110.0(7) . . ?
C19 Si8 C18 106.3(6) . . ?
C19 Si8 C20 109.7(6) . . ?
N3 Si9 C34 111.6(6) . . ?
N3 Si9 C35 106.5(6) . . ?
N3 Si9 C36 109.3(6) . . ?
C34 Si9 C36 108.0(7) . . ?
C35 Si9 C34 112.0(7) . . ?
C35 Si9 C36 109.4(7) . . ?
N4 Si10 C50 113.5(6) . . ?
N4 Si10 C51 112.1(6) . . ?
N4 Si10 C52 108.6(6) . . ?
C50 Si10 C52 104.9(7) . . ?
C51 Si10 C50 107.9(7) . . ?
C51 Si10 C52 109.6(7) . . ?
N5 Si11 C66 111.5(6) . . ?
N5 Si11 C67 111.6(6) . . ?
N5 Si11 C68 108.1(6) . . ?
C66 Si11 C67 109.1(7) . . ?
C66 Si11 C68 108.3(7) . . ?
C68 Si11 C67 108.2(7) . . ?
N6 Si12 C82 109.3(7) . . ?
N6 Si12 C83 114.5(6) . . ?
N6 Si12 C84 107.4(7) . . ?
C82 Si12 C83 108.3(8) . . ?
C82 Si12 C84 110.3(8) . . ?
C83 Si12 C84 107.0(8) . . ?
Cu1 O1 Cu2 95.5(4) . . ?
Si1 O1 Cu1 132.2(5) . . ?
Si1 O1 Cu2 126.1(5) . . ?
Cu2 O2 Cu12 90.3(4) . 2_446 ?
Si2 O2 Cu2 123.2(5) . . ?
Si2 O2 Cu12 137.6(5) . 2_446 ?
Cu4 O3 Cu3 92.8(4) . . ?
Si1 O3 Cu3 124.0(5) . . ?
Si1 O3 Cu4 134.4(5) . . ?
Cu6 O4 Cu3 91.2(4) . . ?
Si2 O4 Cu3 126.3(5) . . ?
Si2 O4 Cu6 142.2(5) . . ?
Cu4 O5 Cu5 91.8(3) . . ?
Si3 O5 Cu4 129.5(5) . . ?
Si3 O5 Cu5 126.7(5) . . ?
Cu5 O6 Cu6 91.9(4) . . ?
Si4 O6 Cu5 124.2(5) . . ?
Si4 O6 Cu6 124.4(5) . . ?
Cu8 O7 Cu7 92.1(3) . . ?
Si3 O7 Cu7 128.6(4) . . ?
Si3 O7 Cu8 126.6(5) . . ?
Cu10 O8 Cu7 92.6(3) . . ?
Si4 O8 Cu7 123.1(5) . . ?
Si4 O8 Cu10 124.9(5) . . ?
Cu9 O9 Cu8 92.3(3) . . ?
Si5 O9 Cu8 133.9(5) . . ?
Si5 O9 Cu9 124.9(5) . . ?
Cu10 O10 Cu9 92.6(4) . . ?
Si6 O10 Cu9 126.3(5) . . ?
Si6 O10 Cu10 140.5(5) . . ?
Cu11 O11 Cu12 95.2(4) . . ?
Si5 O11 Cu11 126.0(5) . . ?
Si5 O11 Cu12 130.6(5) . . ?
Cu1 O12 Cu11 90.1(4) 2_446 . ?
Si6 O12 Cu1 139.5(6) . 2_446 ?
Si6 O12 Cu11 122.8(5) . . ?
Si7 N1 Si1 123.8(5) . . ?
C5 N1 Si1 117.1(7) . . ?
C5 N1 Si7 119.0(7) . . ?
Si2 N2 Si8 121.9(6) . . ?
C21 N2 Si2 117.9(7) . . ?
C21 N2 Si8 120.2(7) . . ?
Si3 N3 Si9 122.8(5) . . ?
C37 N3 Si3 122.7(8) . . ?
C37 N3 Si9 114.5(7) . . ?
Si4 N4 Si10 122.8(6) . . ?
C53 N4 Si4 120.0(8) . . ?
C53 N4 Si10 117.1(8) . . ?
Si5 N5 Si11 122.8(6) . . ?
C69 N5 Si5 119.0(8) . . ?
C69 N5 Si11 118.1(8) . . ?
Si12 N6 Si6 121.4(6) . . ?
C85 N6 Si6 117.5(9) . . ?
C85 N6 Si12 120.8(9) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si7 C2 H2A 109.5 . . ?
Si7 C2 H2B 109.5 . . ?
Si7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si7 C3 H3A 109.5 . . ?
Si7 C3 H3B 109.5 . . ?
Si7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si7 C4 H4A 109.5 . . ?
Si7 C4 H4B 109.5 . . ?
Si7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 121.4(11) . . ?
C6 C5 C10 121.0(11) . . ?
C10 C5 N1 117.5(11) . . ?
C5 C6 C11 123.1(11) . . ?
C7 C6 C5 118.2(12) . . ?
C7 C6 C11 118.7(12) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.5(14) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(12) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(14) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 122.4(11) . . ?
C9 C10 C5 117.9(13) . . ?
C9 C10 C14 119.7(12) . . ?
C6 C11 H11 107.9 . . ?
C12 C11 C6 111.8(10) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 111.3(12) . . ?
C13 C11 C6 110.0(11) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.5 . . ?
C10 C14 C15 111.7(13) . . ?
C10 C14 C16 111.1(12) . . ?
C15 C14 H14 108.5 . . ?
C16 C14 H14 108.5 . . ?
C16 C14 C15 108.4(13) . . ?
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 . . ?
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 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si8 C19 H19A 109.5 . . ?
Si8 C19 H19B 109.5 . . ?
Si8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si8 C20 H20A 109.5 . . ?
Si8 C20 H20B 109.5 . . ?
Si8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 120.0(11) . . ?
C26 C21 N2 121.2(11) . . ?
C26 C21 C22 118.9(12) . . ?
C21 C22 C27 122.6(12) . . ?
C23 C22 C21 117.6(12) . . ?
C23 C22 C27 119.8(12) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.3(13) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(13) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.5(13) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C30 120.0(12) . . ?
C25 C26 C21 119.5(12) . . ?
C25 C26 C30 120.5(12) . . ?
C22 C27 H27 108.4 . . ?
C22 C27 C28 112.2(11) . . ?
C22 C27 C29 111.7(12) . . ?
C28 C27 H27 108.4 . . ?
C29 C27 H27 108.4 . . ?
C29 C27 C28 107.7(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 108.7 . . ?
C26 C30 C31 110.4(12) . . ?
C31 C30 H30 108.7 . . ?
C32 C30 C26 111.7(11) . . ?
C32 C30 H30 108.7 . . ?
C32 C30 C31 108.7(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si9 C34 H34A 109.5 . . ?
Si9 C34 H34B 109.5 . . ?
Si9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si9 C35 H35A 109.5 . . ?
Si9 C35 H35B 109.5 . . ?
Si9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si9 C36 H36A 109.5 . . ?
Si9 C36 H36B 109.5 . . ?
Si9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 119.4(9) . . ?
C42 C37 N3 119.9(10) . . ?
C42 C37 C38 120.6(11) . . ?
C37 C38 C43 123.4(11) . . ?
C39 C38 C37 117.6(11) . . ?
C39 C38 C43 118.9(11) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 123.0(13) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(12) . . ?
C41 C40 H40 121.4 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.1(12) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C46 121.6(11) . . ?
C41 C42 C37 119.1(12) . . ?
C41 C42 C46 119.3(11) . . ?
C38 C43 H43 107.7 . . ?
C38 C43 C44 111.0(12) . . ?
C38 C43 C45 111.3(10) . . ?
C44 C43 H43 107.7 . . ?
C44 C43 C45 111.3(12) . . ?
C45 C43 H43 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 108.5 . . ?
C42 C46 C47 110.3(11) . . ?
C42 C46 C48 111.2(11) . . ?
C47 C46 H46 108.5 . . ?
C48 C46 H46 108.5 . . ?
C48 C46 C47 109.7(11) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si10 C50 H50A 109.5 . . ?
Si10 C50 H50B 109.5 . . ?
Si10 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si10 C51 H51A 109.5 . . ?
Si10 C51 H51B 109.5 . . ?
Si10 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si10 C52 H52A 109.5 . . ?
Si10 C52 H52B 109.5 . . ?
Si10 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 121.5(14) . . ?
C58 C53 N4 119.1(12) . . ?
C58 C53 C54 119.4(12) . . ?
C53 C54 C59 121.8(13) . . ?
C55 C54 C53 117.1(16) . . ?
C55 C54 C59 121.1(14) . . ?
C54 C55 H55 117.8 . . ?
C56 C55 C54 124.4(16) . . ?
C56 C55 H55 117.8 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.1(15) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 121.5 . . ?
C56 C57 C58 116.9(16) . . ?
C58 C57 H57 121.5 . . ?
C53 C58 C57 121.0(14) . . ?
C53 C58 C62 122.3(12) . . ?
C57 C58 C62 116.7(15) . . ?
C54 C59 H59 109.0 . . ?
C54 C59 C60 111.6(14) . . ?
C54 C59 C61 111.4(15) . . ?
C60 C59 H59 109.0 . . ?
C61 C59 H59 109.0 . . ?
C61 C59 C60 106.7(13) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62 108.7 . . ?
C58 C62 C64 111.1(13) . . ?
C63 C62 C58 109.7(13) . . ?
C63 C62 H62 108.7 . . ?
C63 C62 C64 110.0(14) . . ?
C64 C62 H62 108.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si5 C65 H65A 109.5 . . ?
Si5 C65 H65B 109.5 . . ?
Si5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si11 C66 H66A 109.5 . . ?
Si11 C66 H66B 109.5 . . ?
Si11 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si11 C67 H67A 109.5 . . ?
Si11 C67 H67B 109.5 . . ?
Si11 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si11 C68 H68A 109.5 . . ?
Si11 C68 H68B 109.5 . . ?
Si11 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N5 122.6(11) . . ?
C70 C69 C74 119.1(12) . . ?
C74 C69 N5 118.3(11) . . ?
C69 C70 C75 122.0(12) . . ?
C71 C70 C69 120.6(12) . . ?
C71 C70 C75 117.3(12) . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.4(13) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 121.8 . . ?
C73 C72 C71 116.4(13) . . ?
C73 C72 H72 121.8 . . ?
C72 C73 H73 118.3 . . ?
C72 C73 C74 123.4(13) . . ?
C74 C73 H73 118.3 . . ?
C69 C74 C78 123.8(11) . . ?
C73 C74 C69 118.9(12) . . ?
C73 C74 C78 117.1(11) . . ?
C70 C75 H75 107.8 . . ?
C70 C75 C76 111.9(12) . . ?
C70 C75 C77 112.1(11) . . ?
C76 C75 H75 107.8 . . ?
C76 C75 C77 109.4(13) . . ?
C77 C75 H75 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78 106.6 . . ?
C74 C78 C79 113.0(12) . . ?
C79 C78 H78 106.6 . . ?
C80 C78 C74 115.7(12) . . ?
C80 C78 H78 106.6 . . ?
C80 C78 C79 107.7(12) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si6 C81 H81A 109.5 . . ?
Si6 C81 H81B 109.5 . . ?
Si6 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si12 C82 H82A 109.5 . . ?
Si12 C82 H82B 109.5 . . ?
Si12 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si12 C83 H83A 109.5 . . ?
Si12 C83 H83B 109.5 . . ?
Si12 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si12 C84 H84A 109.5 . . ?
Si12 C84 H84B 109.5 . . ?
Si12 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N6 117.4(13) . . ?
C90 C85 N6 122.5(12) . . ?
C90 C85 C86 120.1(14) . . ?
C85 C86 C91 125.2(15) . . ?
C87 C86 C85 118.8(15) . . ?
C87 C86 C91 116.0(13) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(14) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C89 121.0(16) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 121.7 . . ?
C90 C89 C88 116.7(15) . . ?
C90 C89 H89 121.7 . . ?
C85 C90 C89 122.7(13) . . ?
C85 C90 C94 122.7(13) . . ?
C89 C90 C94 114.5(13) . . ?
C86 C91 H91 107.1 . . ?
C86 C91 C93 112.8(15) . . ?
C92 C91 C86 114.2(14) . . ?
C92 C91 H91 107.1 . . ?
C92 C91 C93 108.3(13) . . ?
C93 C91 H91 107.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 107.9 . . ?
C95 C94 C90 109.5(12) . . ?
C95 C94 H94 107.9 . . ?
C96 C94 C90 113.2(13) . . ?
C96 C94 H94 107.9 . . ?
C96 C94 C95 110.3(13) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu11 2.621(2) 2_446 y
Cu1 O1 1.836(9) . y
Cu1 O12 1.837(10) 2_446 y
Cu2 Cu3 2.614(2) . y
Cu2 O1 1.851(8) . y
Cu2 O2 1.847(7) . y
Cu3 O3 1.851(8) . y
Cu3 O4 1.876(8) . y
Cu4 Cu5 2.665(3) . y
Cu4 O3 1.843(8) . y
Cu4 O5 1.839(8) . y
Cu5 Cu7 2.616(2) . y
Cu5 O5 1.871(8) . y
Cu5 O6 1.887(9) . y
Cu6 O4 1.856(8) . y
Cu6 O6 1.890(8) . y
Cu7 O7 1.859(7) . y
Cu7 O8 1.869(8) . y
Cu8 O7 1.840(7) . y
Cu8 O9 1.849(8) . y
Cu9 Cu11 2.614(3) . y
Cu9 O9 1.843(8) . y
Cu9 O10 1.861(9) . y
Cu10 O8 1.853(8) . y
Cu10 O10 1.826(9) . y
Cu11 O11 1.846(8) . y
Cu11 O12 1.866(9) . y
Cu12 O2 1.851(8) 2_446 y
Cu12 O11 1.848(9) . y
Si1 O1 1.628(8) . ?
Si1 O3 1.626(9) . ?
Si1 N1 1.740(9) . ?
Si1 C1 1.847(13) . ?
Si2 O2 1.619(9) . ?
Si2 O4 1.598(8) . ?
Si2 N2 1.724(10) . ?
Si2 C17 1.830(15) . ?
Si3 O5 1.640(8) . ?
Si3 O7 1.626(8) . ?
Si3 N3 1.703(10) . ?
Si3 C33 1.832(14) . ?
Si4 O6 1.610(10) . ?
Si4 O8 1.610(8) . ?
Si4 N4 1.743(11) . ?
Si4 C49 1.844(12) . ?
Si5 O9 1.623(8) . ?
Si5 O11 1.633(9) . ?
Si5 N5 1.744(10) . ?
Si5 C65 1.850(13) . ?
Si6 O10 1.605(10) . ?
Si6 O12 1.614(10) . ?
Si6 N6 1.752(11) . ?
Si6 C81 1.882(17) . ?
Si7 N1 1.739(9) . ?
Si7 C2 1.886(13) . ?
Si7 C3 1.876(15) . ?
Si7 C4 1.872(13) . ?
Si8 N2 1.770(9) . ?
Si8 C18 1.870(13) . ?
Si8 C19 1.861(14) . ?
Si8 C20 1.893(13) . ?
Si9 N3 1.775(11) . ?
Si9 C34 1.862(15) . ?
Si9 C35 1.861(13) . ?
Si9 C36 1.872(14) . ?
Si10 N4 1.758(11) . ?
Si10 C50 1.840(14) . ?
Si10 C51 1.830(15) . ?
Si10 C52 1.885(15) . ?
Si11 N5 1.749(10) . ?
Si11 C66 1.848(16) . ?
Si11 C67 1.899(16) . ?
Si11 C68 1.878(15) . ?
Si12 N6 1.749(11) . ?
Si12 C82 1.855(17) . ?
Si12 C83 1.875(17) . ?
Si12 C84 1.894(17) . ?
N1 C5 1.468(15) . ?
N2 C21 1.448(16) . ?
N3 C37 1.463(14) . ?
N4 C53 1.422(16) . ?
N5 C69 1.440(16) . ?
N6 C85 1.435(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.394(19) . ?
C5 C10 1.421(18) . ?
C6 C7 1.385(17) . ?
C6 C11 1.529(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.35(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(17) . ?
C10 C14 1.52(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.517(19) . ?
C11 C13 1.522(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.532(18) . ?
C14 C16 1.53(2) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.430(18) . ?
C21 C26 1.417(19) . ?
C22 C23 1.375(19) . ?
C22 C27 1.511(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(19) . ?
C26 C30 1.543(18) . ?
C27 H27 1.0000 . ?
C27 C28 1.546(18) . ?
C27 C29 1.527(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.56(2) . ?
C30 C32 1.538(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.419(16) . ?
C37 C42 1.418(15) . ?
C38 C39 1.392(17) . ?
C38 C43 1.486(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.43(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(18) . ?
C42 C46 1.519(18) . ?
C43 H43 1.0000 . ?
C43 C44 1.53(2) . ?
C43 C45 1.535(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.575(19) . ?
C46 C48 1.541(18) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.42(2) . ?
C53 C58 1.40(2) . ?
C54 C55 1.40(2) . ?
C54 C59 1.49(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.31(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.41(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.434(19) . ?
C58 C62 1.57(2) . ?
C59 H59 1.0000 . ?
C59 C60 1.55(2) . ?
C59 C61 1.54(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.47(2) . ?
C62 C64 1.60(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.395(18) . ?
C69 C74 1.408(18) . ?
C70 C71 1.375(18) . ?
C70 C75 1.506(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.43(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.38(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(18) . ?
C74 C78 1.518(19) . ?
C75 H75 1.0000 . ?
C75 C76 1.52(2) . ?
C75 C77 1.58(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.530(18) . ?
C78 C80 1.508(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.414(19) . ?
C85 C90 1.36(2) . ?
C86 C87 1.41(2) . ?
C86 C91 1.53(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.36(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.44(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.39(2) . ?
C90 C94 1.570(19) . ?
C91 H91 1.0000 . ?
C91 C92 1.52(2) . ?
C91 C93 1.57(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.51(2) . ?
C94 C96 1.48(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Cu3 O3 Cu4 -153.9(3) . . . . ?
Cu2 Cu3 O3 Si1 -2.5(5) . . . . ?
Cu2 Cu3 O4 Cu6 176.5(3) . . . . ?
Cu2 Cu3 O4 Si2 -8.9(7) . . . . ?
Cu2 Cu12 O11 Cu11 -17.9(5) 2_446 . . . ?
Cu2 Cu12 O11 Si5 -166.7(4) 2_446 . . . ?
Cu3 Cu2 O1 Cu1 143.5(3) . . . . ?
Cu3 Cu2 O1 Si1 -11.4(5) . . . . ?
Cu3 Cu2 O2 Cu12 -158.8(3) . . . 2_446 ?
Cu3 Cu2 O2 Si2 -6.4(6) . . . . ?
Cu3 Cu6 O4 Si2 -172.9(12) . . . . ?
Cu3 Cu6 O6 Cu5 -16.7(5) . . . . ?
Cu3 Cu6 O6 Si4 -151.6(4) . . . . ?
Cu5 Cu4 O3 Cu3 -19.7(5) . . . . ?
Cu5 Cu4 O3 Si1 -166.0(5) . . . . ?
Cu5 Cu4 O5 Si3 143.3(8) . . . . ?
Cu5 Cu7 O7 Cu8 -141.9(3) . . . . ?
Cu5 Cu7 O7 Si3 0.5(6) . . . . ?
Cu5 Cu7 O8 Cu10 124.2(3) . . . . ?
Cu5 Cu7 O8 Si4 -11.2(5) . . . . ?
Cu7 Cu5 O5 Cu4 143.8(3) . . . . ?
Cu7 Cu5 O5 Si3 -1.1(6) . . . . ?
Cu7 Cu5 O6 Cu6 -125.2(3) . . . . ?
Cu7 Cu5 O6 Si4 9.8(6) . . . . ?
Cu7 Cu8 O7 Si3 -143.5(7) . . . . ?
Cu7 Cu8 O9 Cu9 14.8(5) . . . . ?
Cu7 Cu8 O9 Si5 161.0(5) . . . . ?
Cu9 Cu10 O8 Cu7 16.4(5) . . . . ?
Cu9 Cu10 O8 Si4 150.6(4) . . . . ?
Cu9 Cu10 O10 Si6 -170.6(14) . . . . ?
Cu9 Cu11 O11 Cu12 -143.2(3) . . . . ?
Cu9 Cu11 O11 Si5 7.7(6) . . . . ?
Cu9 Cu11 O12 Cu1 159.6(3) . . . 2_446 ?
Cu9 Cu11 O12 Si6 4.8(7) . . . . ?
Cu11 Cu1 O1 Cu2 16.8(5) 2_446 . . . ?
Cu11 Cu1 O1 Si1 169.3(4) 2_446 . . . ?
Cu11 Cu9 O9 Cu8 150.4(3) . . . . ?
Cu11 Cu9 O9 Si5 -0.3(6) . . . . ?
Cu11 Cu9 O10 Cu10 -167.6(4) . . . . ?
Cu11 Cu9 O10 Si6 5.0(7) . . . . ?
Si1 N1 C5 C6 -91.0(11) . . . . ?
Si1 N1 C5 C10 90.2(12) . . . . ?
Si2 N2 C21 C22 -91.3(12) . . . . ?
Si2 N2 C21 C26 88.3(12) . . . . ?
Si3 N3 C37 C38 85.6(12) . . . . ?
Si3 N3 C37 C42 -92.3(12) . . . . ?
Si4 N4 C53 C54 90.8(14) . . . . ?
Si4 N4 C53 C58 -89.4(13) . . . . ?
Si5 N5 C69 C70 91.0(13) . . . . ?
Si5 N5 C69 C74 -88.5(11) . . . . ?
Si6 N6 C85 C86 94.3(13) . . . . ?
Si6 N6 C85 C90 -88.7(15) . . . . ?
Si7 N1 C5 C6 85.2(13) . . . . ?
Si7 N1 C5 C10 -93.5(11) . . . . ?
Si8 N2 C21 C22 91.5(12) . . . . ?
Si8 N2 C21 C26 -88.9(12) . . . . ?
Si9 N3 C37 C38 -96.7(11) . . . . ?
Si9 N3 C37 C42 85.4(12) . . . . ?
Si10 N4 C53 C54 -85.4(13) . . . . ?
Si10 N4 C53 C58 94.4(13) . . . . ?
Si11 N5 C69 C70 -85.5(12) . . . . ?
Si11 N5 C69 C74 95.1(12) . . . . ?
Si12 N6 C85 C86 -92.4(14) . . . . ?
Si12 N6 C85 C90 84.7(15) . . . . ?
O1 Si1 O3 Cu3 -3.6(7) . . . . ?
O1 Si1 O3 Cu4 134.4(6) . . . . ?
O1 Si1 N1 Si7 16.5(8) . . . . ?
O1 Si1 N1 C5 -167.5(9) . . . . ?
O2 Si2 O4 Cu3 6.6(8) . . . . ?
O2 Si2 O4 Cu6 177.8(9) . . . . ?
O2 Si2 N2 Si8 27.7(7) . . . . ?
O2 Si2 N2 C21 -149.4(8) . . . . ?
O3 Si1 O1 Cu1 -133.5(6) . . . . ?
O3 Si1 O1 Cu2 11.7(7) . . . . ?
O3 Si1 N1 Si7 -100.6(7) . . . . ?
O3 Si1 N1 C5 75.4(9) . . . . ?
O4 Si2 O2 Cu2 2.2(8) . . . . ?
O4 Si2 O2 Cu12 138.8(7) . . . 2_446 ?
O4 Si2 N2 Si8 146.1(6) . . . . ?
O4 Si2 N2 C21 -31.1(9) . . . . ?
O5 Si3 O7 Cu7 -1.1(7) . . . . ?
O5 Si3 O7 Cu8 129.4(5) . . . . ?
O5 Si3 N3 Si9 64.2(7) . . . . ?
O5 Si3 N3 C37 -118.3(8) . . . . ?
O6 Si4 O8 Cu7 18.7(7) . . . . ?
O6 Si4 O8 Cu10 -102.6(6) . . . . ?
O6 Si4 N4 Si10 -121.7(7) . . . . ?
O6 Si4 N4 C53 62.4(12) . . . . ?
O7 Si3 O5 Cu4 -130.4(6) . . . . ?
O7 Si3 O5 Cu5 1.4(7) . . . . ?
O7 Si3 N3 Si9 -51.4(7) . . . . ?
O7 Si3 N3 C37 126.2(8) . . . . ?
O8 Si4 O6 Cu5 -18.0(7) . . . . ?
O8 Si4 O6 Cu6 103.0(6) . . . . ?
O8 Si4 N4 Si10 -3.3(9) . . . . ?
O8 Si4 N4 C53 -179.3(10) . . . . ?
O9 Si5 O11 Cu11 -9.0(8) . . . . ?
O9 Si5 O11 Cu12 131.3(6) . . . . ?
O9 Si5 N5 Si11 102.1(7) . . . . ?
O9 Si5 N5 C69 -74.2(10) . . . . ?
O10 Si6 O12 Cu1 -141.8(9) . . . 2_446 ?
O10 Si6 O12 Cu11 -2.6(9) . . . . ?
O10 Si6 N6 Si12 -138.0(7) . . . . ?
O10 Si6 N6 C85 35.3(11) . . . . ?
O11 Si5 O9 Cu8 -132.7(7) . . . . ?
O11 Si5 O9 Cu9 4.7(7) . . . . ?
O11 Si5 N5 Si11 -14.0(8) . . . . ?
O11 Si5 N5 C69 169.7(9) . . . . ?
O12 Si6 O10 Cu9 -3.0(10) . . . . ?
O12 Si6 O10 Cu10 165.4(10) . . . . ?
O12 Si6 N6 Si12 -17.9(9) . . . . ?
O12 Si6 N6 C85 155.4(9) . . . . ?
N1 Si1 O1 Cu1 107.5(7) . . . . ?
N1 Si1 O1 Cu2 -107.3(6) . . . . ?
N1 Si1 O3 Cu3 111.7(6) . . . . ?
N1 Si1 O3 Cu4 -110.2(7) . . . . ?
N1 C5 C6 C7 -178.0(10) . . . . ?
N1 C5 C6 C11 3.3(17) . . . . ?
N1 C5 C10 C9 179.1(10) . . . . ?
N1 C5 C10 C14 1.2(17) . . . . ?
N2 Si2 O2 Cu2 120.2(6) . . . . ?
N2 Si2 O2 Cu12 -103.2(7) . . . 2_446 ?
N2 Si2 O4 Cu3 -110.2(7) . . . . ?
N2 Si2 O4 Cu6 61.0(11) . . . . ?
N2 C21 C22 C23 175.5(10) . . . . ?
N2 C21 C22 C27 -4.8(17) . . . . ?
N2 C21 C26 C25 -174.8(10) . . . . ?
N2 C21 C26 C30 5.5(17) . . . . ?
N3 Si3 O5 Cu4 112.2(6) . . . . ?
N3 Si3 O5 Cu5 -116.0(6) . . . . ?
N3 Si3 O7 Cu7 118.5(6) . . . . ?
N3 Si3 O7 Cu8 -111.1(6) . . . . ?
N3 C37 C38 C39 -178.2(11) . . . . ?
N3 C37 C38 C43 -1.0(18) . . . . ?
N3 C37 C42 C41 -179.6(12) . . . . ?
N3 C37 C42 C46 -0.1(18) . . . . ?
N4 Si4 O6 Cu5 98.1(6) . . . . ?
N4 Si4 O6 Cu6 -140.9(6) . . . . ?
N4 Si4 O8 Cu7 -100.1(7) . . . . ?
N4 Si4 O8 Cu10 138.6(6) . . . . ?
N4 C53 C54 C55 176.6(12) . . . . ?
N4 C53 C54 C59 0.5(19) . . . . ?
N4 C53 C58 C57 -178.1(11) . . . . ?
N4 C53 C58 C62 0.4(18) . . . . ?
N5 Si5 O9 Cu8 113.1(7) . . . . ?
N5 Si5 O9 Cu9 -109.5(6) . . . . ?
N5 Si5 O11 Cu11 108.3(6) . . . . ?
N5 Si5 O11 Cu12 -111.4(7) . . . . ?
N5 C69 C70 C71 177.8(11) . . . . ?
N5 C69 C70 C75 -4.2(18) . . . . ?
N5 C69 C74 C73 -176.2(11) . . . . ?
N5 C69 C74 C78 -1.0(17) . . . . ?
N6 Si6 O10 Cu9 116.0(8) . . . . ?
N6 Si6 O10 Cu10 -75.7(11) . . . . ?
N6 Si6 O12 Cu1 98.2(10) . . . 2_446 ?
N6 Si6 O12 Cu11 -122.5(7) . . . . ?
N6 C85 C86 C87 178.0(12) . . . . ?
N6 C85 C86 C91 -2(2) . . . . ?
N6 C85 C90 C89 179.6(13) . . . . ?
N6 C85 C90 C94 3(2) . . . . ?
C1 Si1 O1 Cu1 -15.5(8) . . . . ?
C1 Si1 O1 Cu2 129.8(7) . . . . ?
C1 Si1 O3 Cu3 -122.2(6) . . . . ?
C1 Si1 O3 Cu4 15.9(9) . . . . ?
C1 Si1 N1 Si7 136.4(7) . . . . ?
C1 Si1 N1 C5 -47.6(11) . . . . ?
C2 Si7 N1 Si1 58.1(9) . . . . ?
C2 Si7 N1 C5 -117.8(10) . . . . ?
C3 Si7 N1 Si1 -63.7(8) . . . . ?
C3 Si7 N1 C5 120.3(10) . . . . ?
C4 Si7 N1 Si1 177.1(8) . . . . ?
C4 Si7 N1 C5 1.1(11) . . . . ?
C5 C6 C7 C8 -0.7(17) . . . . ?
C5 C6 C11 C12 122.8(13) . . . . ?
C5 C6 C11 C13 -113.0(13) . . . . ?
C5 C10 C14 C15 -133.3(13) . . . . ?
C5 C10 C14 C16 105.5(14) . . . . ?
C6 C5 C10 C9 0.4(17) . . . . ?
C6 C5 C10 C14 -177.6(11) . . . . ?
C6 C7 C8 C9 -0.5(18) . . . . ?
C7 C6 C11 C12 -55.9(14) . . . . ?
C7 C6 C11 C13 68.3(14) . . . . ?
C7 C8 C9 C10 1.6(19) . . . . ?
C8 C9 C10 C5 -1.5(18) . . . . ?
C8 C9 C10 C14 176.5(12) . . . . ?
C9 C10 C14 C15 48.8(17) . . . . ?
C9 C10 C14 C16 -72.4(14) . . . . ?
C10 C5 C6 C7 0.7(17) . . . . ?
C10 C5 C6 C11 -177.9(11) . . . . ?
C11 C6 C7 C8 178.1(11) . . . . ?
C17 Si2 O2 Cu2 -115.7(7) . . . . ?
C17 Si2 O2 Cu12 20.9(9) . . . 2_446 ?
C17 Si2 O4 Cu3 124.9(8) . . . . ?
C17 Si2 O4 Cu6 -63.8(12) . . . . ?
C17 Si2 N2 Si8 -92.8(8) . . . . ?
C17 Si2 N2 C21 90.0(10) . . . . ?
C18 Si8 N2 Si2 -67.6(8) . . . . ?
C18 Si8 N2 C21 109.5(10) . . . . ?
C19 Si8 N2 Si2 51.0(8) . . . . ?
C19 Si8 N2 C21 -131.9(9) . . . . ?
C20 Si8 N2 Si2 170.6(7) . . . . ?
C20 Si8 N2 C21 -12.3(11) . . . . ?
C21 C22 C23 C24 1.8(19) . . . . ?
C21 C22 C27 C28 122.6(14) . . . . ?
C21 C22 C27 C29 -116.4(14) . . . . ?
C21 C26 C30 C31 105.7(14) . . . . ?
C21 C26 C30 C32 -133.3(13) . . . . ?
C22 C21 C26 C25 4.8(17) . . . . ?
C22 C21 C26 C30 -174.9(11) . . . . ?
C22 C23 C24 C25 -0.2(19) . . . . ?
C23 C22 C27 C28 -57.7(17) . . . . ?
C23 C22 C27 C29 63.3(16) . . . . ?
C23 C24 C25 C26 0.9(19) . . . . ?
C24 C25 C26 C21 -3.2(18) . . . . ?
C24 C25 C26 C30 176.4(12) . . . . ?
C25 C26 C30 C31 -73.9(15) . . . . ?
C25 C26 C30 C32 47.1(17) . . . . ?
C26 C21 C22 C23 -4.1(17) . . . . ?
C26 C21 C22 C27 175.6(11) . . . . ?
C27 C22 C23 C24 -177.9(12) . . . . ?
C33 Si3 O5 Cu4 -11.2(8) . . . . ?
C33 Si3 O5 Cu5 120.5(7) . . . . ?
C33 Si3 O7 Cu7 -119.4(7) . . . . ?
C33 Si3 O7 Cu8 11.1(8) . . . . ?
C33 Si3 N3 Si9 -173.2(6) . . . . ?
C33 Si3 N3 C37 4.3(10) . . . . ?
C34 Si9 N3 Si3 73.2(7) . . . . ?
C34 Si9 N3 C37 -104.6(8) . . . . ?
C35 Si9 N3 Si3 -49.3(8) . . . . ?
C35 Si9 N3 C37 133.0(8) . . . . ?
C36 Si9 N3 Si3 -167.4(7) . . . . ?
C36 Si9 N3 C37 14.9(9) . . . . ?
C37 C38 C39 C40 -5(2) . . . . ?
C37 C38 C43 C44 -114.5(15) . . . . ?
C37 C38 C43 C45 120.9(14) . . . . ?
C37 C42 C46 C47 116.8(13) . . . . ?
C37 C42 C46 C48 -121.3(14) . . . . ?
C38 C37 C42 C41 2.5(19) . . . . ?
C38 C37 C42 C46 -177.9(12) . . . . ?
C38 C39 C40 C41 7(2) . . . . ?
C39 C38 C43 C44 62.8(16) . . . . ?
C39 C38 C43 C45 -61.9(18) . . . . ?
C39 C40 C41 C42 -5(2) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C40 C41 C42 C46 -179.5(13) . . . . ?
C41 C42 C46 C47 -63.6(16) . . . . ?
C41 C42 C46 C48 58.2(18) . . . . ?
C42 C37 C38 C39 -0.4(18) . . . . ?
C42 C37 C38 C43 176.9(12) . . . . ?
C43 C38 C39 C40 178.1(13) . . . . ?
C49 Si4 O6 Cu5 -137.0(6) . . . . ?
C49 Si4 O6 Cu6 -16.0(8) . . . . ?
C49 Si4 O8 Cu7 136.7(7) . . . . ?
C49 Si4 O8 Cu10 15.4(9) . . . . ?
C49 Si4 N4 Si10 117.0(8) . . . . ?
C49 Si4 N4 C53 -58.9(13) . . . . ?
C50 Si10 N4 Si4 62.1(10) . . . . ?
C50 Si10 N4 C53 -121.8(11) . . . . ?
C51 Si10 N4 Si4 -60.4(10) . . . . ?
C51 Si10 N4 C53 115.7(11) . . . . ?
C52 Si10 N4 Si4 178.4(8) . . . . ?
C52 Si10 N4 C53 -5.5(12) . . . . ?
C53 C54 C55 C56 4(2) . . . . ?
C53 C54 C59 C60 -127.2(13) . . . . ?
C53 C54 C59 C61 113.6(15) . . . . ?
C53 C58 C62 C63 120.2(14) . . . . ?
C53 C58 C62 C64 -117.9(14) . . . . ?
C54 C53 C58 C57 1.7(18) . . . . ?
C54 C53 C58 C62 -179.7(12) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
C55 C54 C59 C60 56.8(18) . . . . ?
C55 C54 C59 C61 -62.4(19) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 C53 -0.3(19) . . . . ?
C56 C57 C58 C62 -178.9(12) . . . . ?
C57 C58 C62 C63 -61.1(16) . . . . ?
C57 C58 C62 C64 60.7(16) . . . . ?
C58 C53 C54 C55 -3.3(18) . . . . ?
C58 C53 C54 C59 -179.4(12) . . . . ?
C59 C54 C55 C56 179.8(15) . . . . ?
C65 Si5 O9 Cu8 -13.1(9) . . . . ?
C65 Si5 O9 Cu9 124.3(6) . . . . ?
C65 Si5 O11 Cu11 -127.4(6) . . . . ?
C65 Si5 O11 Cu12 12.9(8) . . . . ?
C65 Si5 N5 Si11 -135.4(7) . . . . ?
C65 Si5 N5 C69 48.3(11) . . . . ?
C66 Si11 N5 Si5 62.6(9) . . . . ?
C66 Si11 N5 C69 -121.1(10) . . . . ?
C67 Si11 N5 Si5 -59.6(9) . . . . ?
C67 Si11 N5 C69 116.7(10) . . . . ?
C68 Si11 N5 Si5 -178.5(7) . . . . ?
C68 Si11 N5 C69 -2.2(11) . . . . ?
C69 C70 C71 C72 0.6(19) . . . . ?
C69 C70 C75 C76 -120.2(14) . . . . ?
C69 C70 C75 C77 116.5(15) . . . . ?
C69 C74 C78 C79 133.8(12) . . . . ?
C69 C74 C78 C80 -101.4(14) . . . . ?
C70 C69 C74 C73 4.3(17) . . . . ?
C70 C69 C74 C78 179.6(11) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C71 C70 C75 C76 57.9(16) . . . . ?
C71 C70 C75 C77 -65.4(17) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C72 C73 C74 C69 -3.9(19) . . . . ?
C72 C73 C74 C78 -179.4(12) . . . . ?
C73 C74 C78 C79 -50.9(15) . . . . ?
C73 C74 C78 C80 73.9(15) . . . . ?
C74 C69 C70 C71 -2.8(18) . . . . ?
C74 C69 C70 C75 175.3(11) . . . . ?
C75 C70 C71 C72 -177.5(12) . . . . ?
C81 Si6 O10 Cu9 -120.2(9) . . . . ?
C81 Si6 O10 Cu10 48.2(13) . . . . ?
C81 Si6 O12 Cu1 -24.1(11) . . . 2_446 ?
C81 Si6 O12 Cu11 115.1(8) . . . . ?
C81 Si6 N6 Si12 101.0(9) . . . . ?
C81 Si6 N6 C85 -85.7(12) . . . . ?
C82 Si12 N6 Si6 -58.9(9) . . . . ?
C82 Si12 N6 C85 128.0(11) . . . . ?
C83 Si12 N6 Si6 62.8(10) . . . . ?
C83 Si12 N6 C85 -110.3(11) . . . . ?
C84 Si12 N6 Si6 -178.6(8) . . . . ?
C84 Si12 N6 C85 8.3(12) . . . . ?
C85 C86 C87 C88 -2(2) . . . . ?
C85 C86 C91 C92 -122.8(16) . . . . ?
C85 C86 C91 C93 113.0(17) . . . . ?
C85 C90 C94 C95 -109.1(16) . . . . ?
C85 C90 C94 C96 127.4(15) . . . . ?
C86 C85 C90 C89 -3(2) . . . . ?
C86 C85 C90 C94 179.7(13) . . . . ?
C86 C87 C88 C89 5(2) . . . . ?
C87 C86 C91 C92 57.2(19) . . . . ?
C87 C86 C91 C93 -67.0(18) . . . . ?
C87 C88 C89 C90 -8(2) . . . . ?
C88 C89 C90 C85 7(2) . . . . ?
C88 C89 C90 C94 -176.3(13) . . . . ?
C89 C90 C94 C95 73.7(17) . . . . ?
C89 C90 C94 C96 -49.8(17) . . . . ?
C90 C85 C86 C87 1(2) . . . . ?
C90 C85 C86 C91 -179.1(14) . . . . ?
C91 C86 C87 C88 178.0(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.660 -0.500 0.000 1460.9 239.7 '5.5 C6H8'
2 0.404 0.500 0.500 729.0 101.1 '2.5 C6H8'
