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#$Date: 2025-08-06 01:01:15 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718909.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_7718909
loop_
_publ_author_name
'Wittmann, Christopher'
'Palamarciuc, Oleg'
'Dascalu, Mihaela'
'Cazacu, Maria'
'Nesterov, Dmytro S.'
'Pombeiro, Armando J. L.'
'Rapta, Peter'
'Arion, Vladimir B.'
_publ_section_title
;
 Copper(II) complex with a redox-noninnocent Schiff base bearing a
 tetraphenyldisiloxane unit: synthesis, structure and catalytic oxidation
 of cyclohexane.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10984
_journal_page_last               11005
_journal_paper_doi               10.1039/d5dt01028d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C60 H74 Cu N2 O3 Si2, 0.375(C H4 O), 0.875(C H Cl3)'
_chemical_formula_sum            'C61.25 H76.38 Cl2.62 Cu N2 O3.38 Si2'
_chemical_formula_weight         1107.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.482(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1866(5)
_cell_length_b                   27.5398(8)
_cell_length_c                   16.4083(6)
_cell_measurement_reflns_used    65033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      3.10
_cell_volume                     5947.8(4)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2024 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            104761
_diffrn_reflns_point_group_measured_fraction_full 0.722
_diffrn_reflns_point_group_measured_fraction_max 0.715
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.3530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.185(16)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         17425
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0532
_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)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.406
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.423
_reflns_number_gt                11990
_reflns_number_total             17425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01028d71.cif
_cod_data_source_block           CHWI1180
_cod_depositor_comments
'Adding full bibliography for 7718908--7718909.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7718909
_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_min   0.924
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50692(5) 0.54399(3) 0.79897(4) 0.01768(17) Uani 1 1 d . . . . .
Si1 Si 0.52331(12) 0.60956(6) 0.47558(10) 0.0179(4) Uani 1 1 d . . . . .
Si2 Si 0.73372(11) 0.63376(6) 0.58001(10) 0.0166(4) Uani 1 1 d . . . . .
O1 O 0.5206(3) 0.47525(14) 0.7959(2) 0.0206(10) Uani 1 1 d . . . . .
O2 O 0.4645(3) 0.60135(15) 0.8505(2) 0.0208(9) Uani 1 1 d . . . . .
O3 O 0.6252(3) 0.62012(15) 0.5334(2) 0.0212(9) Uani 1 1 d . . . . .
N1 N 0.3926(3) 0.5449(2) 0.7171(3) 0.0196(11) Uani 1 1 d . . . . .
N2 N 0.6517(3) 0.55432(17) 0.8284(3) 0.0184(11) Uani 1 1 d . . . . .
C1 C 0.5958(4) 0.4481(2) 0.8284(4) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.5812(4) 0.3982(2) 0.8440(4) 0.0223(14) Uani 1 1 d . . . . .
C3 C 0.6653(5) 0.3709(2) 0.8702(4) 0.0286(16) Uani 1 1 d . . . . .
H3 H 0.655479 0.337226 0.879859 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7645(5) 0.3896(3) 0.8834(5) 0.0394(19) Uani 1 1 d . . . . .
C5 C 0.7761(5) 0.4380(2) 0.8718(4) 0.0324(17) Uani 1 1 d . . . . .
H5 H 0.841763 0.451859 0.880604 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6939(4) 0.4683(2) 0.8473(4) 0.0256(15) Uani 1 1 d . . . . .
C7 C 0.4774(5) 0.3742(2) 0.8277(4) 0.0248(15) Uani 1 1 d . . . . .
C8 C 0.3947(5) 0.4016(3) 0.8728(4) 0.0346(17) Uani 1 1 d . . . . .
H8A H 0.393326 0.435765 0.855972 0.052 Uiso 1 1 calc R U . . .
H8B H 0.410135 0.399528 0.931836 0.052 Uiso 1 1 calc R U . . .
H8C H 0.328202 0.386834 0.858998 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4479(5) 0.3734(2) 0.7360(4) 0.0288(16) Uani 1 1 d . . . . .
H9A H 0.453863 0.406244 0.713631 0.043 Uiso 1 1 calc R U . . .
H9B H 0.377710 0.362105 0.727013 0.043 Uiso 1 1 calc R U . . .
H9C H 0.493422 0.351451 0.708638 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4762(5) 0.3216(2) 0.8591(4) 0.0338(17) Uani 1 1 d . . . . .
H10A H 0.407442 0.308327 0.850841 0.051 Uiso 1 1 calc R U . . .
H10B H 0.497161 0.321109 0.917449 0.051 Uiso 1 1 calc R U . . .
H10C H 0.523357 0.301921 0.829097 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8569(13) 0.3591(5) 0.9199(7) 0.026(3) Uani 0.600(7) 1 d D U P A 4
C11X C 0.853(2) 0.3523(9) 0.8888(13) 0.026(3) Uani 0.400(7) 1 d . U P A 5
C12 C 0.8923(9) 0.3736(5) 1.0089(7) 0.0470(19) Uani 0.600(7) 1 d D . P A 4
H12A H 0.954285 0.355694 1.025779 0.071 Uiso 0.600(7) 1 calc R U P A 4
H12B H 0.838819 0.365743 1.045615 0.071 Uiso 0.600(7) 1 calc R U P A 4
H12C H 0.906205 0.408563 1.011152 0.071 Uiso 0.600(7) 1 calc R U P A 4
C12X C 0.956(2) 0.3784(11) 0.8864(17) 0.0470(19) Uani 0.400(7) 1 d . . P A 5
H12D H 0.958875 0.395921 0.834632 0.071 Uiso 0.400(7) 1 calc R U P A 5
H12E H 1.011073 0.354451 0.891168 0.071 Uiso 0.400(7) 1 calc R U P A 5
H12F H 0.963616 0.401407 0.931886 0.071 Uiso 0.400(7) 1 calc R U P A 5
C13 C 0.9448(13) 0.3688(6) 0.8664(10) 0.0470(19) Uani 0.600(7) 1 d D . P A 4
H13A H 0.921766 0.364684 0.808927 0.071 Uiso 0.600(7) 1 calc R U P A 4
H13B H 1.000016 0.345918 0.880424 0.071 Uiso 0.600(7) 1 calc R U P A 4
H13C H 0.969202 0.402092 0.875449 0.071 Uiso 0.600(7) 1 calc R U P A 4
C13X C 0.8508(13) 0.3135(7) 0.8254(12) 0.0470(19) Uani 0.400(7) 1 d . . P A 5
H13D H 0.783606 0.298224 0.821607 0.071 Uiso 0.400(7) 1 calc R U P A 5
H13E H 0.902565 0.288999 0.840325 0.071 Uiso 0.400(7) 1 calc R U P A 5
H13F H 0.864727 0.327787 0.772501 0.071 Uiso 0.400(7) 1 calc R U P A 5
C14 C 0.8301(9) 0.3053(4) 0.9206(8) 0.0470(19) Uani 0.600(7) 1 d D . P A 4
H14A H 0.777222 0.299717 0.959044 0.071 Uiso 0.600(7) 1 calc R U P A 4
H14B H 0.890696 0.286422 0.937583 0.071 Uiso 0.600(7) 1 calc R U P A 4
H14C H 0.805082 0.295269 0.865761 0.071 Uiso 0.600(7) 1 calc R U P A 4
C14X C 0.8467(14) 0.3301(8) 0.9748(13) 0.0470(19) Uani 0.400(7) 1 d . . P A 5
H14D H 0.910577 0.313431 0.990709 0.071 Uiso 0.400(7) 1 calc R U P A 5
H14E H 0.790536 0.306767 0.974126 0.071 Uiso 0.400(7) 1 calc R U P A 5
H14F H 0.834909 0.355960 1.014086 0.071 Uiso 0.400(7) 1 calc R U P A 5
C15 C 0.7142(4) 0.5194(2) 0.8438(4) 0.0225(14) Uani 1 1 d . . . . .
H15 H 0.783199 0.528628 0.854175 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6902(4) 0.6040(2) 0.8291(3) 0.0185(13) Uani 1 1 d . . . . .
H16A H 0.763354 0.603906 0.846604 0.022 Uiso 1 1 calc R U . . .
H16B H 0.654103 0.623466 0.869018 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6756(4) 0.6274(2) 0.7451(3) 0.0188(13) Uani 1 1 d . . . . .
H17A H 0.603381 0.624462 0.725598 0.023 Uiso 1 1 calc R U . . .
H17B H 0.691802 0.662435 0.750025 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7409(4) 0.6051(2) 0.6826(3) 0.0179(13) Uani 1 1 d . . . . .
H18A H 0.721590 0.570483 0.676027 0.022 Uiso 1 1 calc R U . . .
H18B H 0.812486 0.606031 0.704477 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8379(4) 0.6096(2) 0.5199(3) 0.0183(13) Uani 1 1 d . . . . .
C20 C 0.8993(5) 0.5725(3) 0.5498(4) 0.0328(17) Uani 1 1 d . . . . .
H20 H 0.892474 0.561326 0.604027 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9718(5) 0.5506(3) 0.5025(4) 0.043(2) Uani 1 1 d . . . . .
H21 H 1.013687 0.525085 0.524304 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9812(5) 0.5668(3) 0.4238(4) 0.0315(16) Uani 1 1 d . . . . .
H22 H 1.028760 0.551768 0.390662 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9231(5) 0.6040(3) 0.3933(4) 0.0294(16) Uani 1 1 d . . . . .
H23 H 0.931181 0.615555 0.339511 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8520(5) 0.6252(3) 0.4409(4) 0.0294(16) Uani 1 1 d . . . . .
H24 H 0.811584 0.651130 0.418859 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7433(4) 0.7005(2) 0.5925(4) 0.0202(14) Uani 1 1 d . . . . .
C26 C 0.8374(4) 0.7238(2) 0.5926(4) 0.0253(15) Uani 1 1 d . . . . .
H26 H 0.895488 0.705925 0.578627 0.030 Uiso 1 1 calc R U . . .
C27 C 0.8472(5) 0.7716(2) 0.6122(4) 0.0280(15) Uani 1 1 d . . . . .
H27 H 0.912201 0.786480 0.612389 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7645(5) 0.7988(2) 0.6318(4) 0.0295(15) Uani 1 1 d . . . . .
H28 H 0.772386 0.832321 0.644502 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6705(5) 0.7774(2) 0.6330(4) 0.0277(15) Uani 1 1 d . . . . .
H29 H 0.613394 0.795627 0.647995 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6600(4) 0.7285(2) 0.6117(4) 0.0291(15) Uani 1 1 d . . . . .
H30 H 0.594580 0.713962 0.610374 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4712(4) 0.6661(2) 0.4280(4) 0.0211(14) Uani 1 1 d . . . . .
C32 C 0.4070(5) 0.6972(2) 0.4651(4) 0.0273(16) Uani 1 1 d . . . . .
H32 H 0.388724 0.689519 0.518737 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3678(5) 0.7384(3) 0.4296(5) 0.0383(18) Uani 1 1 d . . . . .
H33 H 0.323551 0.758575 0.458192 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3929(5) 0.7506(3) 0.3521(5) 0.0397(18) Uani 1 1 d . . . . .
H34 H 0.365870 0.779186 0.326736 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4568(5) 0.7214(3) 0.3117(4) 0.0364(18) Uani 1 1 d . . . . .
H35 H 0.474291 0.730020 0.258260 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4968(5) 0.6791(2) 0.3479(4) 0.0261(15) Uani 1 1 d . . . . .
H36 H 0.540978 0.659039 0.319056 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5528(5) 0.5663(2) 0.3936(4) 0.0205(14) Uani 1 1 d . . . . .
C38 C 0.4790(5) 0.5541(2) 0.3313(4) 0.0243(15) Uani 1 1 d . . . . .
H38 H 0.412937 0.567882 0.331977 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5005(5) 0.5227(2) 0.2697(4) 0.0322(17) Uani 1 1 d . . . . .
H39 H 0.449366 0.515490 0.228151 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5943(5) 0.5017(2) 0.2670(4) 0.0358(18) Uani 1 1 d . . . . .
H40 H 0.607909 0.479965 0.224080 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6693(5) 0.5124(3) 0.3271(4) 0.0354(17) Uani 1 1 d . . . . .
H41 H 0.734421 0.497681 0.326108 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6484(5) 0.5446(3) 0.3885(4) 0.0261(15) Uani 1 1 d . . . . .
H42 H 0.700813 0.552360 0.428769 0.031 Uiso 1 1 calc R U . . .
C43 C 0.4292(4) 0.5823(2) 0.5436(4) 0.0201(14) Uani 1 1 d . . . . .
H43A H 0.413809 0.606043 0.586376 0.024 Uiso 1 1 calc R U . . .
H43B H 0.365217 0.575324 0.510935 0.024 Uiso 1 1 calc R U . . .
C44 C 0.4686(4) 0.5355(2) 0.5841(3) 0.0173(13) Uani 1 1 d . . . . .
H44A H 0.535155 0.542048 0.613144 0.021 Uiso 1 1 calc R U . . .
H44B H 0.479489 0.511078 0.541147 0.021 Uiso 1 1 calc R U . . .
C45 C 0.3968(4) 0.5141(2) 0.6446(3) 0.0196(13) Uani 1 1 d . . . . .
H45A H 0.327775 0.511024 0.617739 0.024 Uiso 1 1 calc R U . . .
H45B H 0.420409 0.481250 0.661171 0.024 Uiso 1 1 calc R U . . .
C46 C 0.3161(5) 0.5729(2) 0.7213(4) 0.0195(14) Uani 1 1 d . . . . .
H46 H 0.264709 0.570323 0.678365 0.023 Uiso 1 1 calc R U . . .
C47 C 0.2992(4) 0.6076(2) 0.7834(3) 0.0188(13) Uani 1 1 d . . . . .
C48 C 0.2019(4) 0.6296(2) 0.7788(4) 0.0235(14) Uani 1 1 d . . . . .
H48 H 0.153550 0.620151 0.736573 0.028 Uiso 1 1 calc R U . . .
C49 C 0.1754(4) 0.6645(2) 0.8340(4) 0.0246(15) Uani 1 1 d . . . . .
C50 C 0.2493(4) 0.6760(2) 0.8969(4) 0.0209(14) Uani 1 1 d . . . . .
H50 H 0.232057 0.699581 0.935980 0.025 Uiso 1 1 calc R U . . .
C51 C 0.3459(4) 0.6552(2) 0.9057(3) 0.0175(13) Uani 1 1 d . . . . .
C52 C 0.3735(4) 0.6207(2) 0.8472(4) 0.0192(14) Uani 1 1 d . . . . .
C53 C 0.4191(4) 0.6679(2) 0.9791(4) 0.0245(15) Uani 1 1 d . . . . .
C54 C 0.3716(5) 0.7025(3) 1.0377(4) 0.0313(16) Uani 1 1 d . . . . .
H54A H 0.351514 0.732460 1.008908 0.047 Uiso 1 1 calc R U . . .
H54B H 0.421059 0.710092 1.082947 0.047 Uiso 1 1 calc R U . . .
H54C H 0.311608 0.687270 1.059256 0.047 Uiso 1 1 calc R U . . .
C55 C 0.4521(5) 0.6222(2) 1.0251(4) 0.0300(16) Uani 1 1 d . . . . .
H55A H 0.392326 0.602448 1.035020 0.045 Uiso 1 1 calc R U . . .
H55B H 0.487063 0.631108 1.077370 0.045 Uiso 1 1 calc R U . . .
H55C H 0.498376 0.603557 0.992530 0.045 Uiso 1 1 calc R U . . .
C56 C 0.5141(4) 0.6935(2) 0.9486(4) 0.0302(16) Uani 1 1 d . . . . .
H56A H 0.545234 0.672728 0.908501 0.045 Uiso 1 1 calc R U . . .
H56B H 0.563034 0.699371 0.994862 0.045 Uiso 1 1 calc R U . . .
H56C H 0.494095 0.724457 0.923075 0.045 Uiso 1 1 calc R U . . .
C57 C 0.0720(4) 0.6895(2) 0.8306(4) 0.0288(16) Uani 1 1 d . . . . .
C58 C 0.0236(5) 0.6851(3) 0.9129(4) 0.0385(19) Uani 1 1 d . . . . .
H58A H -0.044055 0.699936 0.908884 0.058 Uiso 1 1 calc R U . . .
H58B H 0.066278 0.701786 0.955130 0.058 Uiso 1 1 calc R U . . .
H58C H 0.017655 0.650721 0.927353 0.058 Uiso 1 1 calc R U . . .
C59 C 0.0880(5) 0.7434(3) 0.8113(5) 0.043(2) Uani 1 1 d . . . . .
H59A H 0.119273 0.746418 0.758912 0.064 Uiso 1 1 calc R U . . .
H59B H 0.132534 0.758083 0.854512 0.064 Uiso 1 1 calc R U . . .
H59C H 0.022233 0.760133 0.808241 0.064 Uiso 1 1 calc R U . . .
C60 C -0.0009(5) 0.6673(3) 0.7645(5) 0.049(2) Uani 1 1 d . . . . .
H60A H 0.026081 0.672328 0.710796 0.074 Uiso 1 1 calc R U . . .
H60B H -0.067563 0.682940 0.765828 0.074 Uiso 1 1 calc R U . . .
H60C H -0.007941 0.632415 0.774558 0.074 Uiso 1 1 calc R U . . .
Cu2 Cu 0.15949(5) 0.45561(3) 0.26281(4) 0.01632(17) Uani 1 1 d . . . . .
Si3 Si 0.13168(12) 0.39784(7) 0.58210(10) 0.0208(4) Uani 1 1 d . . . . .
Si4 Si -0.07938(12) 0.37065(6) 0.48076(10) 0.0191(4) Uani 1 1 d . . . . .
O4 O 0.2034(3) 0.39679(15) 0.2162(2) 0.0179(9) Uani 1 1 d . . . . .
O5 O 0.1410(3) 0.52401(14) 0.2639(2) 0.0199(10) Uani 1 1 d . . . . .
O6 O 0.0282(3) 0.38545(15) 0.5268(2) 0.0226(10) Uani 1 1 d . . . . .
N3 N 0.2765(3) 0.45769(18) 0.3416(3) 0.0165(10) Uani 1 1 d . . . . .
N4 N 0.0154(3) 0.44270(18) 0.2303(3) 0.0188(12) Uani 1 1 d . . . . .
C61 C 0.2974(4) 0.3801(2) 0.2161(3) 0.0173(13) Uani 1 1 d . . . . .
C62 C 0.3225(4) 0.3432(2) 0.1605(4) 0.0207(14) Uani 1 1 d . . . . .
C63 C 0.4202(4) 0.3259(3) 0.1642(4) 0.0330(17) Uani 1 1 d . . . . .
H63 H 0.436353 0.300842 0.127295 0.040 Uiso 1 1 calc R U . . .
C64 C 0.4982(5) 0.3430(3) 0.2196(4) 0.0353(18) Uani 1 1 d . . . . .
C65 C 0.4743(4) 0.3783(2) 0.2728(4) 0.0278(16) Uani 1 1 d . . . . .
H65 H 0.525401 0.390217 0.310948 0.033 Uiso 1 1 calc R U . . .
C66 C 0.3750(4) 0.3978(2) 0.2726(4) 0.0191(13) Uani 1 1 d . . . . .
C67 C 0.2415(4) 0.3221(2) 0.0993(4) 0.0220(15) Uani 1 1 d . . . . .
C68 C 0.1935(5) 0.3630(3) 0.0455(4) 0.0342(17) Uani 1 1 d . . . . .
H68A H 0.246822 0.380017 0.017771 0.051 Uiso 1 1 calc R U . . .
H68B H 0.158565 0.385942 0.079806 0.051 Uiso 1 1 calc R U . . .
H68C H 0.144543 0.348965 0.004729 0.051 Uiso 1 1 calc R U . . .
C69 C 0.1608(4) 0.2958(2) 0.1450(4) 0.0320(16) Uani 1 1 d . . . . .
H69A H 0.104470 0.286381 0.106583 0.048 Uiso 1 1 calc R U . . .
H69B H 0.135526 0.317384 0.186739 0.048 Uiso 1 1 calc R U . . .
H69C H 0.190465 0.266683 0.171286 0.048 Uiso 1 1 calc R U . . .
C70 C 0.2858(5) 0.2856(3) 0.0402(4) 0.041(2) Uani 1 1 d . . . . .
H70A H 0.233653 0.276886 -0.002405 0.062 Uiso 1 1 calc R U . . .
H70B H 0.307932 0.256329 0.070299 0.062 Uiso 1 1 calc R U . . .
H70C H 0.343977 0.300225 0.015062 0.062 Uiso 1 1 calc R U . . .
C71 C 0.6056(5) 0.3196(3) 0.2179(5) 0.050(2) Uani 1 1 d . . . . .
C72 C 0.6839(5) 0.3514(3) 0.2661(5) 0.053(2) Uani 1 1 d . . . . .
H72A H 0.751305 0.336547 0.264650 0.080 Uiso 1 1 calc R U . . .
H72B H 0.665320 0.354067 0.322825 0.080 Uiso 1 1 calc R U . . .
H72C H 0.685009 0.383788 0.241477 0.080 Uiso 1 1 calc R U . . .
C73 C 0.6382(5) 0.3172(4) 0.1304(5) 0.064(3) Uani 1 1 d . . . . .
H73A H 0.587780 0.298711 0.096791 0.096 Uiso 1 1 calc R U . . .
H73B H 0.704416 0.301126 0.129729 0.096 Uiso 1 1 calc R U . . .
H73C H 0.643208 0.350150 0.108539 0.096 Uiso 1 1 calc R U . . .
C74 C 0.6025(5) 0.2695(3) 0.2555(6) 0.057(3) Uani 1 1 d . . . . .
H74A H 0.590736 0.272307 0.313704 0.086 Uiso 1 1 calc R U . . .
H74B H 0.667340 0.252958 0.249020 0.086 Uiso 1 1 calc R U . . .
H74C H 0.547320 0.250636 0.228058 0.086 Uiso 1 1 calc R U . . .
C75 C 0.3573(4) 0.4327(2) 0.3349(4) 0.0187(13) Uani 1 1 d . . . . .
H75 H 0.410972 0.437735 0.375301 0.022 Uiso 1 1 calc R U . . .
C76 C 0.2722(4) 0.4891(2) 0.4131(3) 0.0191(13) Uani 1 1 d . . . . .
H76A H 0.253911 0.522436 0.395157 0.023 Uiso 1 1 calc R U . . .
H76B H 0.340117 0.490336 0.442259 0.023 Uiso 1 1 calc R U . . .
C77 C 0.1949(4) 0.4710(2) 0.4712(4) 0.0234(14) Uani 1 1 d . . . . .
H77A H 0.128876 0.466054 0.440181 0.028 Uiso 1 1 calc R U . . .
H77B H 0.185121 0.496145 0.513040 0.028 Uiso 1 1 calc R U . . .
C78 C 0.2269(4) 0.4229(2) 0.5143(4) 0.0216(14) Uani 1 1 d . . . . .
H78A H 0.291369 0.428370 0.547198 0.026 Uiso 1 1 calc R U . . .
H78B H 0.240256 0.398327 0.472200 0.026 Uiso 1 1 calc R U . . .
C79 C 0.1008(4) 0.4425(2) 0.6623(3) 0.0213(14) Uani 1 1 d . . . . .
C80 C 0.0036(5) 0.4619(2) 0.6681(4) 0.0289(15) Uani 1 1 d . . . . .
H80 H -0.049141 0.452662 0.629137 0.035 Uiso 1 1 calc R U . . .
C81 C -0.0172(5) 0.4940(2) 0.7287(4) 0.0313(16) Uani 1 1 d . . . . .
H81 H -0.083866 0.506827 0.730757 0.038 Uiso 1 1 calc R U . . .
C82 C 0.0580(5) 0.5080(3) 0.7874(4) 0.0344(17) Uani 1 1 d . . . . .
H82 H 0.043100 0.530235 0.829269 0.041 Uiso 1 1 calc R U . . .
C83 C 0.1536(5) 0.4892(3) 0.7835(4) 0.0338(17) Uani 1 1 d . . . . .
H83 H 0.205743 0.498373 0.823043 0.041 Uiso 1 1 calc R U . . .
C84 C 0.1748(5) 0.4568(3) 0.7220(4) 0.0301(15) Uani 1 1 d . . . . .
H84 H 0.241554 0.444080 0.720387 0.036 Uiso 1 1 calc R U . . .
C85 C 0.1839(4) 0.3423(2) 0.6333(4) 0.0277(15) Uani 1 1 d . . . . .
C86 C 0.1636(5) 0.3311(3) 0.7134(4) 0.0308(17) Uani 1 1 d . . . . .
H86 H 0.121707 0.352298 0.742380 0.037 Uiso 1 1 calc R U . . .
C87 C 0.2032(5) 0.2898(2) 0.7521(4) 0.0335(17) Uani 1 1 d . . . . .
H87 H 0.188364 0.283001 0.806871 0.040 Uiso 1 1 calc R U . . .
C88 C 0.2637(5) 0.2586(2) 0.7112(4) 0.0356(18) Uani 1 1 d . . . . .
H88 H 0.290997 0.230484 0.737787 0.043 Uiso 1 1 calc R U . . .
C89 C 0.2849(5) 0.2684(3) 0.6308(4) 0.0355(18) Uani 1 1 d . . . . .
H89 H 0.326098 0.246840 0.601888 0.043 Uiso 1 1 calc R U . . .
C90 C 0.2449(5) 0.3101(2) 0.5935(4) 0.0294(16) Uani 1 1 d . . . . .
H90 H 0.259967 0.316811 0.538747 0.035 Uiso 1 1 calc R U . . .
C91 C -0.1832(4) 0.3990(2) 0.5368(4) 0.0249(15) Uani 1 1 d . . . . .
C92 C -0.2201(5) 0.4451(3) 0.5178(4) 0.0309(17) Uani 1 1 d . . . . .
H92 H -0.198000 0.460911 0.470592 0.037 Uiso 1 1 calc R U . . .
C93 C -0.2879(5) 0.4687(3) 0.5649(4) 0.041(2) Uani 1 1 d . . . . .
H93 H -0.311797 0.500271 0.550329 0.049 Uiso 1 1 calc R U . . .
C94 C -0.3204(5) 0.4460(3) 0.6336(4) 0.0412(19) Uani 1 1 d . . . . .
H94 H -0.367382 0.461693 0.666435 0.049 Uiso 1 1 calc R U . . .
C95 C -0.2838(5) 0.3998(3) 0.6546(4) 0.0406(19) Uani 1 1 d . . . . .
H95 H -0.304910 0.384401 0.702533 0.049 Uiso 1 1 calc R U . . .
C96 C -0.2180(5) 0.3766(3) 0.6066(4) 0.0320(17) Uani 1 1 d . . . . .
H96 H -0.195416 0.344764 0.620750 0.038 Uiso 1 1 calc R U . . .
C97 C -0.0907(5) 0.3035(2) 0.4820(4) 0.0244(15) Uani 1 1 d . . . . .
C98 C -0.0402(5) 0.2757(3) 0.5435(4) 0.0358(17) Uani 1 1 d . . . . .
H98 H 0.001934 0.291543 0.584323 0.043 Uiso 1 1 calc R U . . .
C99 C -0.0501(5) 0.2264(3) 0.5462(5) 0.045(2) Uani 1 1 d . . . . .
H99 H -0.015866 0.208819 0.589510 0.054 Uiso 1 1 calc R U . . .
C100 C -0.1079(6) 0.2017(3) 0.4882(5) 0.049(2) Uani 1 1 d . . . . .
H100 H -0.112898 0.167277 0.489989 0.058 Uiso 1 1 calc R U . . .
C101 C -0.1589(6) 0.2278(3) 0.4272(5) 0.047(2) Uani 1 1 d . . . . .
H101 H -0.199501 0.211240 0.386245 0.057 Uiso 1 1 calc R U . . .
C102 C -0.1519(5) 0.2778(3) 0.4244(4) 0.0364(17) Uani 1 1 d . . . . .
H102 H -0.189369 0.295028 0.382527 0.044 Uiso 1 1 calc R U . . .
C103 C -0.0840(4) 0.3958(2) 0.3745(4) 0.0207(14) Uani 1 1 d . . . . .
H10D H -0.154892 0.393756 0.351265 0.025 Uiso 1 1 calc R U . . .
H10E H -0.065555 0.430627 0.377785 0.025 Uiso 1 1 calc R U . . .
C104 C -0.0148(4) 0.3709(2) 0.3150(3) 0.0159(13) Uani 1 1 d . . . . .
H10F H 0.056429 0.372658 0.337703 0.019 Uiso 1 1 calc R U . . .
H10G H -0.033660 0.336205 0.310147 0.019 Uiso 1 1 calc R U . . .
C105 C -0.0214(4) 0.3936(2) 0.2309(3) 0.0193(13) Uani 1 1 d . . . . .
H10H H 0.018523 0.373657 0.194117 0.023 Uiso 1 1 calc R U . . .
H10I H -0.093084 0.393110 0.209165 0.023 Uiso 1 1 calc R U . . .
C106 C -0.0493(5) 0.4762(2) 0.2125(4) 0.0224(15) Uani 1 1 d . . . . .
H106 H -0.117856 0.466219 0.202558 0.027 Uiso 1 1 calc R U . . .
C107 C -0.0293(4) 0.5274(2) 0.2060(3) 0.0173(13) Uani 1 1 d . . . . .
C108 C -0.1110(4) 0.5559(2) 0.1729(3) 0.0208(14) Uani 1 1 d . . . . .
H108 H -0.174470 0.540653 0.159773 0.025 Uiso 1 1 calc R U . . .
C109 C -0.1021(4) 0.6043(2) 0.1591(3) 0.0200(13) Uani 1 1 d . . . . .
C110 C -0.0075(4) 0.6252(2) 0.1802(4) 0.0227(14) Uani 1 1 d . . . . .
H110 H 0.000295 0.658925 0.169790 0.027 Uiso 1 1 calc R U . . .
C111 C 0.0759(4) 0.6004(2) 0.2154(3) 0.0179(13) Uani 1 1 d . . . . .
C112 C 0.0652(4) 0.5494(2) 0.2288(3) 0.0179(13) Uani 1 1 d . . . . .
C113 C 0.1758(4) 0.6274(2) 0.2385(4) 0.0210(14) Uani 1 1 d . . . . .
C114 C 0.1988(5) 0.6248(2) 0.3308(4) 0.0249(15) Uani 1 1 d . . . . .
H11A H 0.205309 0.590719 0.347578 0.037 Uiso 1 1 calc R U . . .
H11B H 0.143382 0.640014 0.358666 0.037 Uiso 1 1 calc R U . . .
H11C H 0.262514 0.641904 0.345247 0.037 Uiso 1 1 calc R U . . .
C115 C 0.2630(4) 0.6042(2) 0.1937(4) 0.0267(15) Uani 1 1 d . . . . .
H11D H 0.244736 0.603482 0.134902 0.040 Uiso 1 1 calc R U . . .
H11E H 0.274598 0.571040 0.213650 0.040 Uiso 1 1 calc R U . . .
H11F H 0.324990 0.623429 0.203989 0.040 Uiso 1 1 calc R U . . .
C116 C 0.1702(5) 0.6807(2) 0.2132(4) 0.0265(15) Uani 1 1 d . . . . .
H11G H 0.154146 0.682985 0.154216 0.040 Uiso 1 1 calc R U . . .
H11H H 0.235796 0.696386 0.226880 0.040 Uiso 1 1 calc R U . . .
H11I H 0.117114 0.697091 0.242240 0.040 Uiso 1 1 calc R U . . .
C117 C -0.1940(5) 0.6331(2) 0.1237(4) 0.0241(14) Uani 1 1 d . . . . .
C118 C -0.1686(5) 0.6861(2) 0.1121(4) 0.0323(17) Uani 1 1 d . . . . .
H11J H -0.119000 0.689172 0.070232 0.048 Uiso 1 1 calc R U . . .
H11K H -0.139759 0.699578 0.163718 0.048 Uiso 1 1 calc R U . . .
H11L H -0.230481 0.703963 0.094775 0.048 Uiso 1 1 calc R U . . .
C119 C -0.2796(4) 0.6293(2) 0.1824(4) 0.0317(16) Uani 1 1 d . . . . .
H11M H -0.338033 0.648457 0.161082 0.048 Uiso 1 1 calc R U . . .
H11N H -0.255789 0.641863 0.236071 0.048 Uiso 1 1 calc R U . . .
H11O H -0.299827 0.595275 0.187552 0.048 Uiso 1 1 calc R U . . .
C120 C -0.2306(5) 0.6116(3) 0.0406(4) 0.043(2) Uani 1 1 d . . . . .
H12G H -0.289132 0.630112 0.017975 0.065 Uiso 1 1 calc R U . . .
H12H H -0.250382 0.577599 0.047755 0.065 Uiso 1 1 calc R U . . .
H12I H -0.175559 0.613271 0.003185 0.065 Uiso 1 1 calc R U . . .
O7 O 0.5201(7) 0.4099(3) 0.4843(7) 0.108(4) Uani 0.75 1 d . . P . .
H7 H 0.571794 0.419903 0.511702 0.162 Uiso 0.75 1 calc R U P . .
C123 C 0.5057(10) 0.3608(5) 0.5001(7) 0.068(4) Uani 0.75 1 d . . P . .
H12J H 0.448894 0.348524 0.464768 0.102 Uiso 0.75 1 calc R U P . .
H12K H 0.490580 0.356572 0.557422 0.102 Uiso 0.75 1 calc R U P . .
H12L H 0.567613 0.342839 0.489329 0.102 Uiso 0.75 1 calc R U P . .
Cl4_4 Cl 0.1696(9) 0.5707(5) 0.9743(5) 0.0462(15) Uani 0.802(2) 1 d D . P B 2
Cl4X_4 Cl 0.156(4) 0.570(2) 0.964(3) 0.0462(15) Uani 0.198(2) 1 d D . P B 3
Cl5_4 Cl 0.06520(19) 0.48139(9) 1.01070(14) 0.0490(6) Uani 0.802(2) 1 d D . P B
2
Cl5X_4 Cl 0.1439(8) 0.4861(4) 1.0620(6) 0.0490(6) Uani 0.198(2) 1 d D . P B 3
Cl6_4 Cl 0.2777(2) 0.49186(10) 1.05918(19) 0.0644(8) Uani 0.802(2) 1 d D . P B 2
Cl6X_4 Cl -0.0368(8) 0.5214(4) 0.9820(8) 0.0644(8) Uani 0.198(2) 1 d D . P B 3
C1X_4 C 0.0785(13) 0.5393(6) 1.0316(17) 0.037(2) Uani 0.198(2) 1 d D . P B 3
H1X_4 H 0.066277 0.560218 1.079933 0.044 Uiso 0.198(2) 1 calc R U P B 3
C122_4 C 0.1617(5) 0.5223(2) 1.0436(5) 0.037(2) Uani 0.802(2) 1 d D . P B 2
H122_4 H 0.143670 0.536078 1.097155 0.044 Uiso 0.802(2) 1 calc R U P B 2
Cl1_5 Cl 0.7165(2) 0.45353(12) 0.08148(17) 0.0651(8) Uani 0.75 1 d . . P C 5
Cl2_5 Cl 0.5610(3) 0.51333(11) 0.0156(2) 0.0713(9) Uani 0.75 1 d . . P C 5
Cl3_5 Cl 0.5066(2) 0.42509(11) 0.08913(16) 0.0574(8) Uani 0.75 1 d . . P C 5
C121_5 C 0.5953(8) 0.4571(5) 0.0351(6) 0.059(3) Uani 0.75 1 d . . P C 5
H121_5 H 0.598039 0.440600 -0.018918 0.071 Uiso 0.75 1 calc R U P C 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O2 Cu1 O1 150.86(18) . . ?
O2 Cu1 N1 93.46(19) . . ?
O1 Cu1 N1 93.7(2) . . ?
O2 Cu1 N2 94.50(18) . . ?
O1 Cu1 N2 93.33(18) . . ?
N1 Cu1 N2 149.9(2) . . ?
O3 Si1 C31 111.6(2) . . ?
O3 Si1 C37 109.6(3) . . ?
C31 Si1 C37 108.8(3) . . ?
O3 Si1 C43 106.2(2) . . ?
C31 Si1 C43 110.2(3) . . ?
C37 Si1 C43 110.5(3) . . ?
O3 Si2 C25 109.5(2) . . ?
O3 Si2 C18 108.9(2) . . ?
C25 Si2 C18 108.8(3) . . ?
O3 Si2 C19 109.0(2) . . ?
C25 Si2 C19 111.4(3) . . ?
C18 Si2 C19 109.2(3) . . ?
C1 O1 Cu1 128.3(4) . . ?
C52 O2 Cu1 127.9(4) . . ?
Si1 O3 Si2 172.1(3) . . ?
C46 N1 C45 117.6(5) . . ?
C46 N1 Cu1 123.3(4) . . ?
C45 N1 Cu1 119.0(4) . . ?
C15 N2 C16 118.9(5) . . ?
C15 N2 Cu1 123.0(4) . . ?
C16 N2 Cu1 118.1(4) . . ?
O1 C1 C2 120.9(5) . . ?
O1 C1 C6 120.9(5) . . ?
C2 C1 C6 118.2(5) . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 C7 120.8(6) . . ?
C1 C2 C7 121.2(5) . . ?
C2 C3 C4 124.5(6) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.7(6) . . ?
C5 C4 C11 119.2(7) . . ?
C3 C4 C11 123.6(7) . . ?
C5 C4 C11X 124.5(11) . . ?
C3 C4 C11X 117.0(11) . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 C15 116.8(5) . . ?
C1 C6 C15 122.9(5) . . ?
C2 C7 C9 110.5(5) . . ?
C2 C7 C10 112.0(5) . . ?
C9 C7 C10 108.0(5) . . ?
C2 C7 C8 110.8(5) . . ?
C9 C7 C8 109.4(5) . . ?
C10 C7 C8 106.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 111.2(11) . . ?
C13 C11 C4 106.7(12) . . ?
C14 C11 C4 110.4(10) . . ?
C13 C11 C12 107.4(11) . . ?
C14 C11 C12 107.4(10) . . ?
C4 C11 C12 113.7(10) . . ?
C13X C11X C12X 107.4(19) . . ?
C13X C11X C14X 110.8(19) . . ?
C12X C11X C14X 108(2) . . ?
C13X C11X C4 116.7(18) . . ?
C12X C11X C4 110.6(19) . . ?
C14X C11X C4 103.2(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11X C12X H12D 109.5 . . ?
C11X C12X H12E 109.5 . . ?
H12D C12X H12E 109.5 . . ?
C11X C12X H12F 109.5 . . ?
H12D C12X H12F 109.5 . . ?
H12E C12X H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11X C13X H13D 109.5 . . ?
C11X C13X H13E 109.5 . . ?
H13D C13X H13E 109.5 . . ?
C11X C13X H13F 109.5 . . ?
H13D C13X H13F 109.5 . . ?
H13E C13X H13F 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11X C14X H14D 109.5 . . ?
C11X C14X H14E 109.5 . . ?
H14D C14X H14E 109.5 . . ?
C11X C14X H14F 109.5 . . ?
H14D C14X H14F 109.5 . . ?
H14E C14X H14F 109.5 . . ?
N2 C15 C6 128.7(6) . . ?
N2 C15 H15 115.7 . . ?
C6 C15 H15 115.7 . . ?
N2 C16 C17 111.4(5) . . ?
N2 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 113.4(5) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 Si2 116.3(4) . . ?
C17 C18 H18A 108.2 . . ?
Si2 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
Si2 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C24 116.9(5) . . ?
C20 C19 Si2 120.9(5) . . ?
C24 C19 Si2 122.0(5) . . ?
C19 C20 C21 121.8(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.8(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 122.1(6) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
C30 C25 C26 117.3(6) . . ?
C30 C25 Si2 121.6(5) . . ?
C26 C25 Si2 120.6(5) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.1(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.8(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.1(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 121.5(6) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C36 116.1(6) . . ?
C32 C31 Si1 124.0(5) . . ?
C36 C31 Si1 119.9(5) . . ?
C33 C32 C31 123.9(7) . . ?
C33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.7(7) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.9(6) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C37 C38 116.1(6) . . ?
C42 C37 Si1 123.0(5) . . ?
C38 C37 Si1 120.9(5) . . ?
C39 C38 C37 121.3(6) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 119.7(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.3(6) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C37 122.4(6) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
C44 C43 Si1 112.2(4) . . ?
C44 C43 H43A 109.2 . . ?
Si1 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
Si1 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 113.5(5) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
N1 C45 C44 111.1(5) . . ?
N1 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
N1 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
N1 C46 C47 127.1(6) . . ?
N1 C46 H46 116.4 . . ?
C47 C46 H46 116.4 . . ?
C48 C47 C46 115.5(5) . . ?
C48 C47 C52 120.4(5) . . ?
C46 C47 C52 124.1(5) . . ?
C49 C48 C47 121.9(6) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 116.4(5) . . ?
C48 C49 C57 123.5(6) . . ?
C50 C49 C57 120.0(6) . . ?
C51 C50 C49 124.6(6) . . ?
C51 C50 H50 117.7 . . ?
C49 C50 H50 117.7 . . ?
C50 C51 C52 118.4(5) . . ?
C50 C51 C53 120.9(5) . . ?
C52 C51 C53 120.6(5) . . ?
O2 C52 C51 121.2(5) . . ?
O2 C52 C47 120.7(5) . . ?
C51 C52 C47 118.1(5) . . ?
C54 C53 C55 108.9(5) . . ?
C54 C53 C51 112.1(5) . . ?
C55 C53 C51 110.4(5) . . ?
C54 C53 C56 107.0(5) . . ?
C55 C53 C56 108.9(5) . . ?
C51 C53 C56 109.4(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C57 C58 110.6(5) . . ?
C49 C57 C60 111.5(6) . . ?
C58 C57 C60 108.4(6) . . ?
C49 C57 C59 108.1(5) . . ?
C58 C57 C59 109.2(6) . . ?
C60 C57 C59 109.1(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O4 Cu2 O5 153.27(17) . . ?
O4 Cu2 N3 92.52(18) . . ?
O5 Cu2 N3 93.50(19) . . ?
O4 Cu2 N4 92.84(18) . . ?
O5 Cu2 N4 93.41(18) . . ?
N3 Cu2 N4 153.22(19) . . ?
O6 Si3 C85 110.8(3) . . ?
O6 Si3 C78 108.5(2) . . ?
C85 Si3 C78 109.3(3) . . ?
O6 Si3 C79 108.7(2) . . ?
C85 Si3 C79 108.4(3) . . ?
C78 Si3 C79 111.2(3) . . ?
O6 Si4 C97 108.3(3) . . ?
O6 Si4 C91 108.2(3) . . ?
C97 Si4 C91 110.4(3) . . ?
O6 Si4 C103 108.6(2) . . ?
C97 Si4 C103 112.4(3) . . ?
C91 Si4 C103 108.7(3) . . ?
C61 O4 Cu2 127.3(3) . . ?
C112 O5 Cu2 127.8(4) . . ?
Si4 O6 Si3 173.8(3) . . ?
C75 N3 C76 117.4(5) . . ?
C75 N3 Cu2 123.8(4) . . ?
C76 N3 Cu2 118.8(4) . . ?
C106 N4 C105 117.4(5) . . ?
C106 N4 Cu2 123.3(4) . . ?
C105 N4 Cu2 119.2(4) . . ?
O4 C61 C62 120.3(5) . . ?
O4 C61 C66 121.2(5) . . ?
C62 C61 C66 118.5(5) . . ?
C63 C62 C61 118.4(5) . . ?
C63 C62 C67 120.7(5) . . ?
C61 C62 C67 120.8(5) . . ?
C62 C63 C64 123.9(6) . . ?
C62 C63 H63 118.0 . . ?
C64 C63 H63 118.0 . . ?
C65 C64 C63 117.8(6) . . ?
C65 C64 C71 123.7(6) . . ?
C63 C64 C71 118.6(6) . . ?
C64 C65 C66 121.4(6) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 120.0(5) . . ?
C65 C66 C75 116.3(5) . . ?
C61 C66 C75 123.5(5) . . ?
C69 C67 C62 109.7(5) . . ?
C69 C67 C70 107.7(5) . . ?
C62 C67 C70 112.7(5) . . ?
C69 C67 C68 110.7(5) . . ?
C62 C67 C68 110.0(5) . . ?
C70 C67 C68 106.0(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C74 C71 C73 111.0(7) . . ?
C74 C71 C72 110.1(7) . . ?
C73 C71 C72 106.9(6) . . ?
C74 C71 C64 108.8(6) . . ?
C73 C71 C64 110.1(7) . . ?
C72 C71 C64 109.9(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N3 C75 C66 126.5(5) . . ?
N3 C75 H75 116.7 . . ?
C66 C75 H75 116.7 . . ?
N3 C76 C77 111.6(5) . . ?
N3 C76 H76A 109.3 . . ?
C77 C76 H76A 109.3 . . ?
N3 C76 H76B 109.3 . . ?
C77 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C76 C77 C78 113.1(5) . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C77 C78 Si3 114.5(4) . . ?
C77 C78 H78A 108.6 . . ?
Si3 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
Si3 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C84 C79 C80 116.7(6) . . ?
C84 C79 Si3 120.6(5) . . ?
C80 C79 Si3 122.7(5) . . ?
C81 C80 C79 121.4(6) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C80 C81 C82 121.0(6) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C83 C82 C81 118.8(6) . . ?
C83 C82 H82 120.6 . . ?
C81 C82 H82 120.6 . . ?
C82 C83 C84 120.2(6) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C83 C84 C79 122.0(6) . . ?
C83 C84 H84 119.0 . . ?
C79 C84 H84 119.0 . . ?
C90 C85 C86 117.0(6) . . ?
C90 C85 Si3 121.5(5) . . ?
C86 C85 Si3 121.4(5) . . ?
C87 C86 C85 121.5(7) . . ?
C87 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
C88 C87 C86 120.1(7) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 120.0(6) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C90 118.9(7) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
C85 C90 C89 122.4(6) . . ?
C85 C90 H90 118.8 . . ?
C89 C90 H90 118.8 . . ?
C92 C91 C96 117.2(6) . . ?
C92 C91 Si4 121.9(5) . . ?
C96 C91 Si4 120.4(5) . . ?
C93 C92 C91 122.4(6) . . ?
C93 C92 H92 118.8 . . ?
C91 C92 H92 118.8 . . ?
C94 C93 C92 119.2(7) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C95 119.7(6) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C96 C95 C94 120.4(7) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
C95 C96 C91 121.1(6) . . ?
C95 C96 H96 119.4 . . ?
C91 C96 H96 119.4 . . ?
C102 C97 C98 116.1(6) . . ?
C102 C97 Si4 122.7(5) . . ?
C98 C97 Si4 121.2(5) . . ?
C99 C98 C97 121.6(7) . . ?
C99 C98 H98 119.2 . . ?
C97 C98 H98 119.2 . . ?
C100 C99 C98 121.6(8) . . ?
C100 C99 H99 119.2 . . ?
C98 C99 H99 119.2 . . ?
C99 C100 C101 118.3(7) . . ?
C99 C100 H100 120.8 . . ?
C101 C100 H100 120.8 . . ?
C100 C101 C102 121.0(7) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 121.3(7) . . ?
C101 C102 H102 119.3 . . ?
C97 C102 H102 119.3 . . ?
C104 C103 Si4 116.1(4) . . ?
C104 C103 H10D 108.3 . . ?
Si4 C103 H10D 108.3 . . ?
C104 C103 H10E 108.3 . . ?
Si4 C103 H10E 108.3 . . ?
H10D C103 H10E 107.4 . . ?
C105 C104 C103 113.1(5) . . ?
C105 C104 H10F 109.0 . . ?
C103 C104 H10F 109.0 . . ?
C105 C104 H10G 109.0 . . ?
C103 C104 H10G 109.0 . . ?
H10F C104 H10G 107.8 . . ?
N4 C105 C104 113.1(5) . . ?
N4 C105 H10H 108.9 . . ?
C104 C105 H10H 108.9 . . ?
N4 C105 H10I 108.9 . . ?
C104 C105 H10I 108.9 . . ?
H10H C105 H10I 107.8 . . ?
N4 C106 C107 127.0(5) . . ?
N4 C106 H106 116.5 . . ?
C107 C106 H106 116.5 . . ?
C108 C107 C112 120.2(5) . . ?
C108 C107 C106 115.7(5) . . ?
C112 C107 C106 124.1(5) . . ?
C109 C108 C107 122.5(5) . . ?
C109 C108 H108 118.8 . . ?
C107 C108 H108 118.8 . . ?
C108 C109 C110 116.7(5) . . ?
C108 C109 C117 119.7(5) . . ?
C110 C109 C117 123.6(6) . . ?
C111 C110 C109 124.8(6) . . ?
C111 C110 H110 117.6 . . ?
C109 C110 H110 117.6 . . ?
C110 C111 C112 117.7(5) . . ?
C110 C111 C113 120.5(5) . . ?
C112 C111 C113 121.8(5) . . ?
O5 C112 C107 121.3(5) . . ?
O5 C112 C111 120.5(5) . . ?
C107 C112 C111 118.2(5) . . ?
C116 C113 C114 108.6(5) . . ?
C116 C113 C111 111.8(5) . . ?
C114 C113 C111 109.7(5) . . ?
C116 C113 C115 107.1(5) . . ?
C114 C113 C115 110.1(5) . . ?
C111 C113 C115 109.5(5) . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C116 H11G 109.5 . . ?
C113 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C113 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C118 C117 C119 108.7(5) . . ?
C118 C117 C109 111.7(5) . . ?
C119 C117 C109 108.9(5) . . ?
C118 C117 C120 108.7(5) . . ?
C119 C117 C120 109.2(6) . . ?
C109 C117 C120 109.6(5) . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C119 H11M 109.5 . . ?
C117 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C117 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C117 C120 H12G 109.5 . . ?
C117 C120 H12H 109.5 . . ?
H12G C120 H12H 109.5 . . ?
C117 C120 H12I 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
C123 O7 H7 109.5 . . ?
O7 C123 H12J 109.5 . . ?
O7 C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
O7 C123 H12L 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
Cl6X_4 C1X_4 Cl4X_4 111(2) . . ?
Cl6X_4 C1X_4 Cl5X_4 107.1(10) . . ?
Cl4X_4 C1X_4 Cl5X_4 106(3) . . ?
Cl6X_4 C1X_4 H1X_4 110.7 . . ?
Cl4X_4 C1X_4 H1X_4 110.7 . . ?
Cl5X_4 C1X_4 H1X_4 110.7 . . ?
Cl6_4 C122_4 Cl5_4 110.4(4) . . ?
Cl6_4 C122_4 Cl4_4 111.9(6) . . ?
Cl5_4 C122_4 Cl4_4 110.9(5) . . ?
Cl6_4 C122_4 H122_4 107.8 . . ?
Cl5_4 C122_4 H122_4 107.8 . . ?
Cl4_4 C122_4 H122_4 107.8 . . ?
Cl2_5 C121_5 Cl1_5 112.1(7) . . ?
Cl2_5 C121_5 Cl3_5 113.0(7) . . ?
Cl1_5 C121_5 Cl3_5 112.1(5) . . ?
Cl2_5 C121_5 H121_5 106.3 . . ?
Cl1_5 C121_5 H121_5 106.3 . . ?
Cl3_5 C121_5 H121_5 106.3 . . ?
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 O2 1.892(4) . ?
Cu1 O1 1.903(4) . ?
Cu1 N1 1.958(4) . ?
Cu1 N2 1.962(5) . ?
Si1 O3 1.623(4) . ?
Si1 C31 1.854(6) . ?
Si1 C37 1.855(6) . ?
Si1 C43 1.876(6) . ?
Si2 O3 1.626(4) . ?
Si2 C25 1.854(6) . ?
Si2 C18 1.856(6) . ?
Si2 C19 1.861(6) . ?
O1 C1 1.328(7) . ?
O2 C52 1.311(7) . ?
N1 C46 1.275(7) . ?
N1 C45 1.464(7) . ?
N2 C15 1.281(7) . ?
N2 C16 1.460(7) . ?
C1 C2 1.413(9) . ?
C1 C6 1.425(8) . ?
C2 C3 1.387(8) . ?
C2 C7 1.528(8) . ?
C3 C4 1.410(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(9) . ?
C4 C11 1.569(19) . ?
C4 C11X 1.56(3) . ?
C5 C6 1.407(8) . ?
C5 H5 0.9500 . ?
C6 C15 1.435(8) . ?
C7 C9 1.530(9) . ?
C7 C10 1.539(9) . ?
C7 C8 1.551(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.519(17) . ?
C11 C14 1.521(16) . ?
C11 C12 1.558(14) . ?
C11X C13X 1.49(3) . ?
C11X C12X 1.54(3) . ?
C11X C14X 1.55(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12X H12D 0.9800 . ?
C12X H12E 0.9800 . ?
C12X H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13X H13D 0.9800 . ?
C13X H13E 0.9800 . ?
C13X H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14X H14D 0.9800 . ?
C14X H14E 0.9800 . ?
C14X H14F 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.522(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.510(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.377(8) . ?
C19 C24 1.388(8) . ?
C20 C21 1.404(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.393(8) . ?
C25 C26 1.397(8) . ?
C26 C27 1.360(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.373(8) . ?
C31 C36 1.422(8) . ?
C32 C33 1.363(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.364(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.403(8) . ?
C37 C38 1.409(8) . ?
C38 C39 1.373(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.527(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.531(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.423(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.418(8) . ?
C47 C52 1.436(8) . ?
C48 C49 1.378(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.411(8) . ?
C49 C57 1.526(8) . ?
C50 C51 1.396(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.415(8) . ?
C51 C53 1.538(8) . ?
C53 C54 1.516(8) . ?
C53 C55 1.517(9) . ?
C53 C56 1.547(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.533(9) . ?
C57 C60 1.533(10) . ?
C57 C59 1.535(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Cu2 O4 1.897(4) . ?
Cu2 O5 1.899(4) . ?
Cu2 N3 1.953(4) . ?
Cu2 N4 1.974(5) . ?
Si3 O6 1.629(4) . ?
Si3 C85 1.858(7) . ?
Si3 C78 1.860(6) . ?
Si3 C79 1.864(6) . ?
Si4 O6 1.618(4) . ?
Si4 C97 1.857(7) . ?
Si4 C91 1.866(6) . ?
Si4 C103 1.874(6) . ?
O4 C61 1.321(6) . ?
O5 C112 1.323(6) . ?
N3 C75 1.280(7) . ?
N3 C76 1.461(7) . ?
N4 C106 1.278(7) . ?
N4 C105 1.438(7) . ?
C61 C62 1.419(8) . ?
C61 C66 1.424(8) . ?
C62 C63 1.372(8) . ?
C62 C67 1.535(8) . ?
C63 C64 1.412(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.356(9) . ?
C64 C71 1.558(9) . ?
C65 C66 1.415(8) . ?
C65 H65 0.9500 . ?
C66 C75 1.432(8) . ?
C67 C69 1.523(8) . ?
C67 C70 1.536(8) . ?
C67 C68 1.543(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C74 1.515(12) . ?
C71 C73 1.525(11) . ?
C71 C72 1.534(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C76 C77 1.521(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.549(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.397(8) . ?
C79 C80 1.397(8) . ?
C80 C81 1.371(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.368(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(9) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.386(9) . ?
C85 C86 1.392(9) . ?
C86 C87 1.390(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.373(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.390(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.391(9) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.389(9) . ?
C91 C96 1.401(8) . ?
C92 C93 1.380(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.380(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.396(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.366(9) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C102 1.397(9) . ?
C97 C98 1.402(9) . ?
C98 C99 1.365(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.364(11) . ?
C99 H99 0.9500 . ?
C100 C101 1.376(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.379(10) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.538(8) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C104 C105 1.511(8) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C106 C107 1.441(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.414(8) . ?
C107 C112 1.415(7) . ?
C108 C109 1.357(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.398(8) . ?
C109 C117 1.533(8) . ?
C110 C111 1.391(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.431(8) . ?
C111 C113 1.540(8) . ?
C113 C116 1.527(8) . ?
C113 C114 1.527(8) . ?
C113 C115 1.541(8) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 C118 1.514(8) . ?
C117 C119 1.531(8) . ?
C117 C120 1.537(8) . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
O7 C123 1.392(13) . ?
O7 H7 0.8400 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
Cl4_4 C122_4 1.760(8) . ?
Cl4X_4 C1X_4 1.756(10) . ?
Cl5_4 C122_4 1.759(6) . ?
Cl5X_4 C1X_4 1.758(10) . ?
Cl6_4 C122_4 1.748(7) . ?
Cl6X_4 C1X_4 1.752(10) . ?
C1X_4 H1X_4 1.0000 . ?
C122_4 H122_4 1.0000 . ?
Cl1_5 C121_5 1.730(10) . ?
Cl2_5 C121_5 1.638(12) . ?
Cl3_5 C121_5 1.748(10) . ?
C121_5 H121_5 1.0000 . ?
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
O1 Cu1 O2 C52 -83.1(6) . . . . ?
N1 Cu1 O2 C52 20.9(5) . . . . ?
N2 Cu1 O2 C52 171.8(5) . . . . ?
Cu1 O1 C1 C2 159.4(4) . . . . ?
Cu1 O1 C1 C6 -21.6(8) . . . . ?
O1 C1 C2 C3 173.6(5) . . . . ?
C6 C1 C2 C3 -5.4(9) . . . . ?
O1 C1 C2 C7 -2.8(9) . . . . ?
C6 C1 C2 C7 178.2(6) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C7 C2 C3 C4 177.3(6) . . . . ?
C2 C3 C4 C5 2.1(11) . . . . ?
C2 C3 C4 C11 174.8(7) . . . . ?
C2 C3 C4 C11X -163.3(10) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C11 C4 C5 C6 -173.4(7) . . . . ?
C11X C4 C5 C6 163.8(11) . . . . ?
C4 C5 C6 C1 -4.2(11) . . . . ?
C4 C5 C6 C15 174.9(7) . . . . ?
O1 C1 C6 C5 -171.9(6) . . . . ?
C2 C1 C6 C5 7.1(9) . . . . ?
O1 C1 C6 C15 9.1(9) . . . . ?
C2 C1 C6 C15 -171.9(6) . . . . ?
C3 C2 C7 C9 -109.5(7) . . . . ?
C1 C2 C7 C9 66.8(7) . . . . ?
C3 C2 C7 C10 10.9(8) . . . . ?
C1 C2 C7 C10 -172.8(6) . . . . ?
C3 C2 C7 C8 129.1(6) . . . . ?
C1 C2 C7 C8 -54.6(8) . . . . ?
C5 C4 C11 C13 -54.0(11) . . . . ?
C3 C4 C11 C13 133.5(9) . . . . ?
C5 C4 C11 C14 -175.0(8) . . . . ?
C3 C4 C11 C14 12.6(12) . . . . ?
C5 C4 C11 C12 64.2(12) . . . . ?
C3 C4 C11 C12 -108.3(11) . . . . ?
C5 C4 C11X C13X -118.4(17) . . . . ?
C3 C4 C11X C13X 46(2) . . . . ?
C5 C4 C11X C12X 5(2) . . . . ?
C3 C4 C11X C12X 168.9(14) . . . . ?
C5 C4 C11X C14X 119.9(15) . . . . ?
C3 C4 C11X C14X -75.9(16) . . . . ?
C16 N2 C15 C6 179.3(6) . . . . ?
Cu1 N2 C15 C6 -3.6(9) . . . . ?
C5 C6 C15 N2 -175.2(6) . . . . ?
C1 C6 C15 N2 3.9(11) . . . . ?
C15 N2 C16 C17 116.4(6) . . . . ?
Cu1 N2 C16 C17 -60.8(5) . . . . ?
N2 C16 C17 C18 -68.0(6) . . . . ?
C16 C17 C18 Si2 -176.5(4) . . . . ?
O3 Si2 C18 C17 -72.8(5) . . . . ?
C25 Si2 C18 C17 46.4(5) . . . . ?
C19 Si2 C18 C17 168.3(4) . . . . ?
O3 Si2 C19 C20 -112.6(5) . . . . ?
C25 Si2 C19 C20 126.5(5) . . . . ?
C18 Si2 C19 C20 6.3(6) . . . . ?
O3 Si2 C19 C24 62.0(6) . . . . ?
C25 Si2 C19 C24 -58.9(6) . . . . ?
C18 Si2 C19 C24 -179.1(5) . . . . ?
C24 C19 C20 C21 -1.1(10) . . . . ?
Si2 C19 C20 C21 173.8(6) . . . . ?
C19 C20 C21 C22 -0.2(11) . . . . ?
C20 C21 C22 C23 1.6(11) . . . . ?
C21 C22 C23 C24 -1.6(11) . . . . ?
C22 C23 C24 C19 0.2(10) . . . . ?
C20 C19 C24 C23 1.1(10) . . . . ?
Si2 C19 C24 C23 -173.7(5) . . . . ?
O3 Si2 C25 C30 39.0(6) . . . . ?
C18 Si2 C25 C30 -79.9(5) . . . . ?
C19 Si2 C25 C30 159.6(5) . . . . ?
O3 Si2 C25 C26 -148.7(5) . . . . ?
C18 Si2 C25 C26 92.4(5) . . . . ?
C19 Si2 C25 C26 -28.1(6) . . . . ?
C30 C25 C26 C27 1.3(9) . . . . ?
Si2 C25 C26 C27 -171.4(5) . . . . ?
C25 C26 C27 C28 -0.7(10) . . . . ?
C26 C27 C28 C29 1.1(10) . . . . ?
C27 C28 C29 C30 -1.9(9) . . . . ?
C26 C25 C30 C29 -2.2(9) . . . . ?
Si2 C25 C30 C29 170.4(5) . . . . ?
C28 C29 C30 C25 2.5(9) . . . . ?
O3 Si1 C31 C32 -85.1(5) . . . . ?
C37 Si1 C31 C32 153.9(5) . . . . ?
C43 Si1 C31 C32 32.6(6) . . . . ?
O3 Si1 C31 C36 95.5(5) . . . . ?
C37 Si1 C31 C36 -25.6(6) . . . . ?
C43 Si1 C31 C36 -146.9(5) . . . . ?
C36 C31 C32 C33 0.3(10) . . . . ?
Si1 C31 C32 C33 -179.2(5) . . . . ?
C31 C32 C33 C34 -0.1(11) . . . . ?
C32 C33 C34 C35 -0.2(11) . . . . ?
C33 C34 C35 C36 0.4(11) . . . . ?
C34 C35 C36 C31 -0.2(10) . . . . ?
C32 C31 C36 C35 -0.1(9) . . . . ?
Si1 C31 C36 C35 179.4(5) . . . . ?
O3 Si1 C37 C42 3.9(6) . . . . ?
C31 Si1 C37 C42 126.2(5) . . . . ?
C43 Si1 C37 C42 -112.7(6) . . . . ?
O3 Si1 C37 C38 -175.0(5) . . . . ?
C31 Si1 C37 C38 -52.7(6) . . . . ?
C43 Si1 C37 C38 68.3(6) . . . . ?
C42 C37 C38 C39 0.0(9) . . . . ?
Si1 C37 C38 C39 179.0(5) . . . . ?
C37 C38 C39 C40 0.7(10) . . . . ?
C38 C39 C40 C41 -0.3(11) . . . . ?
C39 C40 C41 C42 -0.8(11) . . . . ?
C40 C41 C42 C37 1.5(10) . . . . ?
C38 C37 C42 C41 -1.2(10) . . . . ?
Si1 C37 C42 C41 179.9(5) . . . . ?
O3 Si1 C43 C44 -59.2(5) . . . . ?
C31 Si1 C43 C44 179.8(4) . . . . ?
C37 Si1 C43 C44 59.6(5) . . . . ?
Si1 C43 C44 C45 176.0(4) . . . . ?
C46 N1 C45 C44 101.1(6) . . . . ?
Cu1 N1 C45 C44 -75.4(5) . . . . ?
C43 C44 C45 N1 -69.0(6) . . . . ?
C45 N1 C46 C47 -176.2(5) . . . . ?
Cu1 N1 C46 C47 0.1(9) . . . . ?
N1 C46 C47 C48 -172.3(6) . . . . ?
N1 C46 C47 C52 8.0(10) . . . . ?
C46 C47 C48 C49 -178.9(6) . . . . ?
C52 C47 C48 C49 0.8(9) . . . . ?
C47 C48 C49 C50 -1.9(9) . . . . ?
C47 C48 C49 C57 179.3(6) . . . . ?
C48 C49 C50 C51 1.0(9) . . . . ?
C57 C49 C50 C51 179.8(6) . . . . ?
C49 C50 C51 C52 1.1(9) . . . . ?
C49 C50 C51 C53 -176.4(6) . . . . ?
Cu1 O2 C52 C51 162.0(4) . . . . ?
Cu1 O2 C52 C47 -18.6(8) . . . . ?
C50 C51 C52 O2 177.3(5) . . . . ?
C53 C51 C52 O2 -5.2(8) . . . . ?
C50 C51 C52 C47 -2.1(8) . . . . ?
C53 C51 C52 C47 175.4(5) . . . . ?
C48 C47 C52 O2 -178.2(5) . . . . ?
C46 C47 C52 O2 1.5(9) . . . . ?
C48 C47 C52 C51 1.2(8) . . . . ?
C46 C47 C52 C51 -179.1(5) . . . . ?
C50 C51 C53 C54 2.1(8) . . . . ?
C52 C51 C53 C54 -175.4(5) . . . . ?
C50 C51 C53 C55 123.6(6) . . . . ?
C52 C51 C53 C55 -53.8(7) . . . . ?
C50 C51 C53 C56 -116.5(6) . . . . ?
C52 C51 C53 C56 66.1(7) . . . . ?
C48 C49 C57 C58 126.5(7) . . . . ?
C50 C49 C57 C58 -52.2(8) . . . . ?
C48 C49 C57 C60 5.9(9) . . . . ?
C50 C49 C57 C60 -172.9(6) . . . . ?
C48 C49 C57 C59 -114.0(7) . . . . ?
C50 C49 C57 C59 67.2(8) . . . . ?
O5 Cu2 O4 C61 77.7(6) . . . . ?
N3 Cu2 O4 C61 -25.2(5) . . . . ?
N4 Cu2 O4 C61 -178.9(4) . . . . ?
O4 Cu2 O5 C112 84.9(6) . . . . ?
N3 Cu2 O5 C112 -172.4(4) . . . . ?
N4 Cu2 O5 C112 -18.3(5) . . . . ?
Cu2 O4 C61 C62 -162.3(4) . . . . ?
Cu2 O4 C61 C66 19.0(8) . . . . ?
O4 C61 C62 C63 -178.0(6) . . . . ?
C66 C61 C62 C63 0.7(9) . . . . ?
O4 C61 C62 C67 0.2(9) . . . . ?
C66 C61 C62 C67 178.9(5) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C67 C62 C63 C64 -179.0(6) . . . . ?
C62 C63 C64 C65 0.8(11) . . . . ?
C62 C63 C64 C71 179.3(7) . . . . ?
C63 C64 C65 C66 -0.6(11) . . . . ?
C71 C64 C65 C66 -179.0(7) . . . . ?
C64 C65 C66 C61 0.5(10) . . . . ?
C64 C65 C66 C75 176.1(6) . . . . ?
O4 C61 C66 C65 178.1(5) . . . . ?
C62 C61 C66 C65 -0.6(9) . . . . ?
O4 C61 C66 C75 2.8(9) . . . . ?
C62 C61 C66 C75 -175.9(6) . . . . ?
C63 C62 C67 C69 113.5(7) . . . . ?
C61 C62 C67 C69 -64.6(7) . . . . ?
C63 C62 C67 C70 -6.4(9) . . . . ?
C61 C62 C67 C70 175.5(6) . . . . ?
C63 C62 C67 C68 -124.4(7) . . . . ?
C61 C62 C67 C68 57.4(7) . . . . ?
C65 C64 C71 C74 104.8(8) . . . . ?
C63 C64 C71 C74 -73.7(9) . . . . ?
C65 C64 C71 C73 -133.3(8) . . . . ?
C63 C64 C71 C73 48.2(10) . . . . ?
C65 C64 C71 C72 -15.9(11) . . . . ?
C63 C64 C71 C72 165.7(7) . . . . ?
C76 N3 C75 C66 176.2(5) . . . . ?
Cu2 N3 C75 C66 -3.1(8) . . . . ?
C65 C66 C75 N3 173.6(6) . . . . ?
C61 C66 C75 N3 -11.0(10) . . . . ?
C75 N3 C76 C77 -111.4(6) . . . . ?
Cu2 N3 C76 C77 68.0(6) . . . . ?
N3 C76 C77 C78 69.0(6) . . . . ?
C76 C77 C78 Si3 -177.2(4) . . . . ?
O6 Si3 C78 C77 62.1(5) . . . . ?
C85 Si3 C78 C77 -177.0(4) . . . . ?
C79 Si3 C78 C77 -57.4(5) . . . . ?
O6 Si3 C79 C84 175.5(5) . . . . ?
C85 Si3 C79 C84 55.1(6) . . . . ?
C78 Si3 C79 C84 -65.0(6) . . . . ?
O6 Si3 C79 C80 -2.2(6) . . . . ?
C85 Si3 C79 C80 -122.7(5) . . . . ?
C78 Si3 C79 C80 117.2(5) . . . . ?
C84 C79 C80 C81 0.9(9) . . . . ?
Si3 C79 C80 C81 178.8(5) . . . . ?
C79 C80 C81 C82 -0.6(10) . . . . ?
C80 C81 C82 C83 0.1(10) . . . . ?
C81 C82 C83 C84 0.1(10) . . . . ?
C82 C83 C84 C79 0.2(11) . . . . ?
C80 C79 C84 C83 -0.7(10) . . . . ?
Si3 C79 C84 C83 -178.6(5) . . . . ?
O6 Si3 C85 C90 83.4(5) . . . . ?
C78 Si3 C85 C90 -36.1(6) . . . . ?
C79 Si3 C85 C90 -157.5(5) . . . . ?
O6 Si3 C85 C86 -96.6(5) . . . . ?
C78 Si3 C85 C86 143.8(5) . . . . ?
C79 Si3 C85 C86 22.4(6) . . . . ?
C90 C85 C86 C87 0.4(10) . . . . ?
Si3 C85 C86 C87 -179.5(5) . . . . ?
C85 C86 C87 C88 -0.2(11) . . . . ?
C86 C87 C88 C89 -0.4(10) . . . . ?
C87 C88 C89 C90 0.7(10) . . . . ?
C86 C85 C90 C89 -0.1(10) . . . . ?
Si3 C85 C90 C89 179.9(5) . . . . ?
C88 C89 C90 C85 -0.5(10) . . . . ?
O6 Si4 C91 C92 89.6(6) . . . . ?
C97 Si4 C91 C92 -151.9(5) . . . . ?
C103 Si4 C91 C92 -28.2(6) . . . . ?
O6 Si4 C91 C96 -82.5(6) . . . . ?
C97 Si4 C91 C96 36.0(6) . . . . ?
C103 Si4 C91 C96 159.7(5) . . . . ?
C96 C91 C92 C93 0.4(10) . . . . ?
Si4 C91 C92 C93 -171.9(5) . . . . ?
C91 C92 C93 C94 0.0(11) . . . . ?
C92 C93 C94 C95 0.5(11) . . . . ?
C93 C94 C95 C96 -1.5(12) . . . . ?
C94 C95 C96 C91 1.9(11) . . . . ?
C92 C91 C96 C95 -1.4(10) . . . . ?
Si4 C91 C96 C95 171.1(5) . . . . ?
O6 Si4 C97 C102 -155.6(5) . . . . ?
C91 Si4 C97 C102 86.1(6) . . . . ?
C103 Si4 C97 C102 -35.6(6) . . . . ?
O6 Si4 C97 C98 26.7(6) . . . . ?
C91 Si4 C97 C98 -91.6(6) . . . . ?
C103 Si4 C97 C98 146.7(5) . . . . ?
C102 C97 C98 C99 0.4(10) . . . . ?
Si4 C97 C98 C99 178.3(5) . . . . ?
C97 C98 C99 C100 1.4(11) . . . . ?
C98 C99 C100 C101 -1.6(11) . . . . ?
C99 C100 C101 C102 0.0(12) . . . . ?
C100 C101 C102 C97 1.8(11) . . . . ?
C98 C97 C102 C101 -2.0(10) . . . . ?
Si4 C97 C102 C101 -179.8(6) . . . . ?
O6 Si4 C103 C104 71.6(5) . . . . ?
C97 Si4 C103 C104 -48.2(5) . . . . ?
C91 Si4 C103 C104 -170.8(4) . . . . ?
Si4 C103 C104 C105 -179.2(4) . . . . ?
C106 N4 C105 C104 -113.6(6) . . . . ?
Cu2 N4 C105 C104 62.9(6) . . . . ?
C103 C104 C105 N4 65.1(6) . . . . ?
C105 N4 C106 C107 -178.1(6) . . . . ?
Cu2 N4 C106 C107 5.6(9) . . . . ?
N4 C106 C107 C108 170.3(6) . . . . ?
N4 C106 C107 C112 -8.5(10) . . . . ?
C112 C107 C108 C109 2.2(9) . . . . ?
C106 C107 C108 C109 -176.6(6) . . . . ?
C107 C108 C109 C110 -0.8(9) . . . . ?
C107 C108 C109 C117 -179.5(5) . . . . ?
C108 C109 C110 C111 -1.4(9) . . . . ?
C117 C109 C110 C111 177.3(5) . . . . ?
C109 C110 C111 C112 1.9(9) . . . . ?
C109 C110 C111 C113 -178.3(5) . . . . ?
Cu2 O5 C112 C107 20.0(8) . . . . ?
Cu2 O5 C112 C111 -162.1(4) . . . . ?
C108 C107 C112 O5 176.3(5) . . . . ?
C106 C107 C112 O5 -5.0(9) . . . . ?
C108 C107 C112 C111 -1.6(8) . . . . ?
C106 C107 C112 C111 177.1(5) . . . . ?
C110 C111 C112 O5 -178.3(5) . . . . ?
C113 C111 C112 O5 1.9(8) . . . . ?
C110 C111 C112 C107 -0.3(8) . . . . ?
C113 C111 C112 C107 179.8(5) . . . . ?
C110 C111 C113 C116 -3.5(8) . . . . ?
C112 C111 C113 C116 176.3(5) . . . . ?
C110 C111 C113 C114 117.0(6) . . . . ?
C112 C111 C113 C114 -63.1(7) . . . . ?
C110 C111 C113 C115 -122.0(6) . . . . ?
C112 C111 C113 C115 57.8(7) . . . . ?
C108 C109 C117 C118 -179.5(6) . . . . ?
C110 C109 C117 C118 1.9(8) . . . . ?
C108 C109 C117 C119 60.4(7) . . . . ?
C110 C109 C117 C119 -118.2(6) . . . . ?
C108 C109 C117 C120 -59.0(7) . . . . ?
C110 C109 C117 C120 122.4(7) . . . . ?
