#------------------------------------------------------------------------------
#$Date: 2025-06-03 03:44:10 +0300 (Tue, 03 Jun 2025) $
#$Revision: 299914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/38/7063835.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_7063835
loop_
_publ_author_name
'Frank, Inga'
'Shakirova, Albina'
'Peregudov, Alexander S.'
'Dolgushin, Fedor M.'
'Shchegolikhina, Olga'
'Anisimov, Anton'
_publ_section_title
;
 Synthesis and structure of new vinylcoppersiloxanes and stereoregular
 organocyclosilsesquioxanes based on them.
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ01899D
_journal_year                    2025
_chemical_formula_moiety         'C36 H40 Cu3 N4 O15 Si8, 4(C2 H6 O)'
_chemical_formula_sum            'C44 H64 Cu3 N4 O19 Si8'
_chemical_formula_weight         1368.33
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-04-15 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.798(2)
_cell_angle_beta                 92.478(2)
_cell_angle_gamma                106.886(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8680(17)
_cell_length_b                   10.8763(17)
_cell_length_c                   25.978(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.33
_cell_volume                     2929.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14108
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         0.786
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         14108
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0489
_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)+(0.0441P)²+4.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11521
_reflns_number_total             14108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01899d2.cif
_cod_data_source_block           atw
_cod_database_code               7063835
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.858
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 0.22695(5) 0.31269(5) 0.25242(2) 0.01674(10) Uani 1 1 d . . . . .
Cu2 Cu 0.13636(5) 0.29435(6) 0.36116(2) 0.02238(13) Uani 1 1 d . . . . .
Cu3 Cu 0.25257(5) 0.39303(5) 0.14209(2) 0.01941(12) Uani 1 1 d . . . . .
Si1 Si 0.51449(12) 0.19804(12) 0.21061(5) 0.0214(3) Uani 1 1 d . . . . .
Si2 Si 0.35097(13) 0.03491(12) 0.29315(5) 0.0231(3) Uani 1 1 d . . . . .
Si3 Si 0.37838(14) 0.20798(14) 0.39543(5) 0.0283(3) Uani 1 1 d . . . . .
Si4 Si 0.43066(12) 0.45239(13) 0.34558(5) 0.0227(3) Uani 1 1 d . . . . .
Si5 Si 0.50668(12) 0.47120(12) 0.23612(5) 0.0203(3) Uani 1 1 d . . . . .
Si6 Si 0.33617(13) 0.14751(12) 0.10938(5) 0.0212(3) Uani 1 1 d . . . . .
Si7 Si 0.08983(12) 0.10358(11) 0.15905(5) 0.0189(3) Uani 1 1 d . . . . .
Si8 Si 0.07386(12) 0.03228(12) 0.26819(5) 0.0197(3) Uani 1 1 d . . . . .
O1 O 0.4076(3) 0.1471(3) 0.25357(15) 0.0279(7) Uani 1 1 d . . . . .
O2 O 0.3852(4) 0.0966(3) 0.35148(13) 0.0319(8) Uani 1 1 d . . . . .
O3 O 0.4739(3) 0.3445(3) 0.37716(14) 0.0326(8) Uani 1 1 d . . . . .
O4 O 0.5285(3) 0.4936(3) 0.29898(13) 0.0277(8) Uani 1 1 d . . . . .
O5 O 0.5655(3) 0.3543(3) 0.21758(13) 0.0255(7) Uani 1 1 d . . . . .
O6 O 0.4474(3) 0.1482(3) 0.15388(13) 0.0262(7) Uani 1 1 d . . . . .
O7 O 0.1976(3) 0.0550(3) 0.12801(13) 0.0255(7) Uani 1 1 d . . . . .
O8 O 0.0425(3) 0.0090(3) 0.20543(13) 0.0232(7) Uani 1 1 d . . . . .
O9 O 0.1973(3) -0.0222(3) 0.28133(14) 0.0287(8) Uani 1 1 d . . . . .
O10 O 0.2362(3) 0.2160(3) 0.40395(14) 0.0310(8) Uani 1 1 d . . . . .
O11 O 0.2832(3) 0.3934(3) 0.32281(12) 0.0215(7) Uani 1 1 d . . . . .
O12 O 0.3556(3) 0.4376(3) 0.21945(12) 0.0223(7) Uani 1 1 d . . . . .
O13 O 0.3268(3) 0.2879(3) 0.09933(13) 0.0246(7) Uani 1 1 d . . . . .
O14 O 0.1522(3) 0.2513(3) 0.18218(12) 0.0199(7) Uani 1 1 d . . . . .
O15 O 0.1043(3) 0.1818(3) 0.28529(12) 0.0195(6) Uani 1 1 d . . . . .
N1 N -0.0315(4) 0.2010(4) 0.39089(16) 0.0283(9) Uani 1 1 d . . . . .
N2 N 0.0320(4) 0.4170(4) 0.34584(16) 0.0275(9) Uani 1 1 d . . . . .
N3 N 0.1392(4) 0.5053(4) 0.15975(15) 0.0221(8) Uani 1 1 d . . . . .
N4 N 0.3489(4) 0.5523(4) 0.10855(17) 0.0265(9) Uani 1 1 d . . . . .
C1 C 0.6550(5) 0.1362(5) 0.2199(2) 0.0305(12) Uani 1 1 d . . . . .
H1A H 0.6440 0.0478 0.2108 0.037 Uiso 1 1 calc R U . . .
C2 C 0.7689(5) 0.2074(6) 0.2383(2) 0.0383(13) Uani 1 1 d . . . . .
H2A H 0.7828 0.2961 0.2477 0.046 Uiso 1 1 calc R U . . .
H2B H 0.8377 0.1704 0.2422 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4218(5) -0.0995(5) 0.2842(2) 0.0313(12) Uani 1 1 d . . . . .
H3A H 0.5123 -0.0825 0.2901 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3515(6) -0.2182(5) 0.2701(2) 0.0371(13) Uani 1 1 d . . . . .
H4A H 0.2609 -0.2371 0.2640 0.044 Uiso 1 1 calc R U . . .
H4B H 0.3915 -0.2846 0.2659 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4520(6) 0.1720(7) 0.4565(2) 0.0461(16) Uani 1 1 d D . . . .
H5A H 0.4137 0.0915 0.4705 0.055 Uiso 0.75 1 d R U P A 1
H5B H 0.5033 0.2453 0.4777 0.055 Uiso 0.25 1 d R U P B 2
C6 C 0.5519(11) 0.2493(12) 0.4808(4) 0.077(3) Uani 0.75 1 d D . P C 1
H6A H 0.5924 0.3302 0.4677 0.092 Uiso 0.75 1 calc R U P C 1
H6B H 0.5853 0.2257 0.5120 0.092 Uiso 0.75 1 calc R U P C 1
C6' C 0.446(3) 0.066(2) 0.4756(11) 0.056(7) Uiso 0.25 1 d D . P C 2
H6'A H 0.3978 -0.0126 0.4577 0.068 Uiso 0.25 1 calc R U P C 2
H6'B H 0.4905 0.0647 0.5078 0.068 Uiso 0.25 1 calc R U P C 2
C7 C 0.4516(5) 0.5945(5) 0.3909(2) 0.0335(12) Uani 1 1 d . . . . .
H7A H 0.3990 0.5843 0.4196 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5321(7) 0.7066(6) 0.3865(3) 0.0572(19) Uani 1 1 d . . . . .
H8A H 0.5863 0.7208 0.3584 0.069 Uiso 1 1 calc R U . . .
H8B H 0.5370 0.7750 0.4115 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6028(5) 0.6190(5) 0.2084(2) 0.0317(12) Uani 1 1 d . . . . .
H9A H 0.5966 0.6982 0.2234 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6777(5) 0.6261(6) 0.1707(2) 0.0429(14) Uani 1 1 d . . . . .
H10A H 0.6874 0.5497 0.1543 0.051 Uiso 1 1 calc R U . . .
H10B H 0.7232 0.7077 0.1594 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3751(5) 0.0684(5) 0.0494(2) 0.0284(11) Uani 1 1 d . . . . .
H11A H 0.4590 0.1020 0.0374 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2962(6) -0.0291(5) 0.0227(2) 0.0403(14) Uani 1 1 d . . . . .
H12A H 0.2115 -0.0654 0.0334 0.048 Uiso 1 1 calc R U . . .
H12B H 0.3233 -0.0641 -0.0075 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0519(5) 0.0900(5) 0.1151(2) 0.0359(13) Uani 1 1 d . . . . .
H13A H -0.0384 0.1368 0.0849 0.043 Uiso 1 1 calc R U . . .
C14 C -0.1666(6) 0.0227(7) 0.1221(3) 0.0592(19) Uani 1 1 d . . . . .
H14A H -0.1841 -0.0256 0.1518 0.071 Uiso 1 1 calc R U . . .
H14B H -0.2346 0.0208 0.0975 0.071 Uiso 1 1 calc R U . . .
C15 C -0.0653(5) -0.0711(5) 0.2998(2) 0.0303(11) Uani 1 1 d . . . . .
H15A H -0.0491 -0.0963 0.3334 0.036 Uiso 1 1 calc R U . . .
C16 C -0.1823(5) -0.1118(5) 0.2802(2) 0.0406(13) Uani 1 1 d . . . . .
H16A H -0.2028 -0.0889 0.2468 0.049 Uiso 1 1 calc R U . . .
H16B H -0.2479 -0.1646 0.2992 0.049 Uiso 1 1 calc R U . . .
C17 C -0.0537(6) 0.0908(5) 0.4135(2) 0.0405(14) Uani 1 1 d . . . . .
H17A H 0.0170 0.0598 0.4227 0.049 Uiso 1 1 calc R U . . .
C18 C -0.1783(6) 0.0183(6) 0.4242(3) 0.0544(19) Uani 1 1 d . . . . .
H18A H -0.1925 -0.0601 0.4408 0.065 Uiso 1 1 calc R U . . .
C19 C -0.2804(6) 0.0648(6) 0.4098(3) 0.061(2) Uani 1 1 d . . . . .
H19A H -0.3663 0.0168 0.4156 0.073 Uiso 1 1 calc R U . . .
C20 C -0.2568(6) 0.1785(6) 0.3876(3) 0.0503(17) Uani 1 1 d . . . . .
H20A H -0.3259 0.2116 0.3783 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1315(5) 0.2467(5) 0.3784(2) 0.0332(12) Uani 1 1 d . . . . .
C22 C -0.0937(5) 0.3737(5) 0.3569(2) 0.0302(11) Uani 1 1 d . . . . .
C23 C -0.1771(5) 0.4488(6) 0.3486(2) 0.0385(13) Uani 1 1 d . . . . .
H23A H -0.2657 0.4169 0.3553 0.046 Uiso 1 1 calc R U . . .
C24 C -0.1292(6) 0.5683(6) 0.3309(2) 0.0462(15) Uani 1 1 d . . . . .
H24A H -0.1844 0.6207 0.3257 0.055 Uiso 1 1 calc R U . . .
C25 C -0.0012(6) 0.6136(6) 0.3203(2) 0.0404(14) Uani 1 1 d . . . . .
H25A H 0.0326 0.6965 0.3076 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0773(5) 0.5344(5) 0.3286(2) 0.0318(12) Uani 1 1 d . . . . .
H26A H 0.1659 0.5650 0.3218 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0254(5) 0.4694(5) 0.1817(2) 0.0274(11) Uani 1 1 d . . . . .
H27A H -0.0101 0.3815 0.1885 0.033 Uiso 1 1 calc R U . . .
C28 C -0.0420(6) 0.5552(5) 0.1947(2) 0.0356(13) Uani 1 1 d . . . . .
H28A H -0.1230 0.5267 0.2096 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0111(6) 0.6837(5) 0.1855(2) 0.0393(13) Uani 1 1 d . . . . .
H29A H -0.0324 0.7451 0.1945 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1285(6) 0.7215(5) 0.1630(2) 0.0358(13) Uani 1 1 d . . . . .
H30A H 0.1668 0.8093 0.1566 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1893(5) 0.6294(5) 0.1499(2) 0.0283(11) Uani 1 1 d . . . . .
C32 C 0.3119(5) 0.6573(5) 0.1227(2) 0.0279(11) Uani 1 1 d . . . . .
C33 C 0.3819(6) 0.7781(5) 0.1096(2) 0.0425(15) Uani 1 1 d . . . . .
H33A H 0.3578 0.8520 0.1206 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4887(6) 0.7901(6) 0.0799(3) 0.0484(16) Uani 1 1 d . . . . .
H34A H 0.5385 0.8724 0.0707 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5210(6) 0.6808(6) 0.0642(2) 0.0421(14) Uani 1 1 d . . . . .
H35A H 0.5907 0.6861 0.0427 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4496(5) 0.5640(5) 0.0804(2) 0.0308(11) Uani 1 1 d . . . . .
H36A H 0.4737 0.4891 0.0710 0.037 Uiso 1 1 calc R U . . .
O1S O 0.2189(4) 0.3299(4) 0.00851(16) 0.0490(11) Uani 1 1 d . . . . .
H1S H 0.2521 0.3125 0.0360 0.073 Uiso 1 1 calc R U . . .
C1S C 0.1313(7) 0.2185(7) -0.0145(3) 0.0559(17) Uani 1 1 d . . . . .
H1SA H 0.0699 0.1772 0.0111 0.067 Uiso 1 1 calc R U . . .
H1SB H 0.1780 0.1570 -0.0257 0.067 Uiso 1 1 calc R U . . .
C2S C 0.0587(6) 0.2489(7) -0.0601(3) 0.0555(17) Uani 1 1 d . . . . .
H2SA H -0.0021 0.1693 -0.0757 0.083 Uiso 1 1 calc R U . . .
H2SB H 0.1195 0.2887 -0.0856 0.083 Uiso 1 1 calc R U . . .
H2SC H 0.0114 0.3086 -0.0489 0.083 Uiso 1 1 calc R U . . .
O2S O 0.1870(5) 0.2546(5) 0.50376(17) 0.0600(13) Uani 1 1 d . . . . .
H2S H 0.1931 0.2375 0.4723 0.090 Uiso 1 1 calc R U . . .
C3S C 0.2508(9) 0.3899(9) 0.5165(3) 0.083(3) Uani 1 1 d . . . . .
H3SA H 0.3359 0.4144 0.5014 0.099 Uiso 1 1 calc R U . . .
H3SB H 0.2650 0.4054 0.5545 0.099 Uiso 1 1 calc R U . . .
C4S C 0.1723(10) 0.4716(9) 0.4966(4) 0.097(3) Uani 1 1 d . . . . .
H4SA H 0.2171 0.5625 0.5060 0.146 Uiso 1 1 calc R U . . .
H4SB H 0.0882 0.4478 0.5117 0.146 Uiso 1 1 calc R U . . .
H4SC H 0.1602 0.4582 0.4589 0.146 Uiso 1 1 calc R U . . .
O3S O 0.1654(9) 0.5732(8) 0.0123(3) 0.119(3) Uani 1 1 d . . . . .
H3S H 0.1570 0.4938 0.0104 0.179 Uiso 1 1 calc R U . . .
C5S C 0.1564(12) 0.6162(10) -0.0385(4) 0.103(3) Uani 1 1 d . . . . .
H5SA H 0.0863 0.5515 -0.0592 0.123 Uiso 1 1 calc R U . . .
H5SB H 0.1331 0.6978 -0.0361 0.123 Uiso 1 1 calc R U . . .
C6S C 0.2695(10) 0.6359(11) -0.0637(5) 0.116(4) Uani 1 1 d . . . . .
H6SA H 0.2585 0.6680 -0.0977 0.174 Uiso 1 1 calc R U . . .
H6SB H 0.2905 0.5544 -0.0681 0.174 Uiso 1 1 calc R U . . .
H6SC H 0.3396 0.6992 -0.0433 0.174 Uiso 1 1 calc R U . . .
O4S O -0.0038(7) 0.1738(6) 0.5667(3) 0.104(2) Uani 1 1 d D . . . .
H4S H 0.0691 0.2260 0.5633 0.155 Uiso 1 1 calc R U . D 1
C7S C -0.1056(11) 0.2359(9) 0.5535(4) 0.078(4) Uani 0.75 1 d D . P E 1
H7SA H -0.0750 0.3295 0.5631 0.093 Uiso 0.75 1 calc R U P E 1
H7SB H -0.1307 0.2227 0.5161 0.093 Uiso 0.75 1 calc R U P E 1
C7S' C -0.1317(19) 0.119(3) 0.5499(12) 0.088(11) Uiso 0.25 1 d D . P E 2
H7SC H -0.1548 0.0240 0.5514 0.105 Uiso 0.25 1 calc R U P E 2
H7SD H -0.1455 0.1386 0.5137 0.105 Uiso 0.25 1 calc R U P E 2
C8S C -0.2153(12) 0.1718(12) 0.5841(5) 0.131(5) Uani 1 1 d D . . . .
H8SA H -0.2867 0.2074 0.5766 0.197 Uiso 0.75 1 d R U P E 1
H8SB H -0.2432 0.0789 0.5751 0.197 Uiso 0.75 1 d R U P E 1
H8SC H -0.1887 0.1875 0.6210 0.197 Uiso 0.75 1 d R U P E 1
H8SD H -0.3041 0.1319 0.5731 0.197 Uiso 0.25 1 d R U P E 2
H8SE H -0.2010 0.1552 0.6195 0.197 Uiso 0.25 1 d R U P E 2
H8SF H -0.1944 0.2630 0.5809 0.197 Uiso 0.25 1 d R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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'
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
O15 Cu1 O12 176.87(12) . . ?
O15 Cu1 O14 94.47(13) . . ?
O12 Cu1 O14 85.65(13) . . ?
O15 Cu1 O11 86.02(13) . . ?
O12 Cu1 O11 94.39(13) . . ?
O14 Cu1 O11 170.42(11) . . ?
O15 Cu1 Cu2 47.22(9) . . ?
O12 Cu1 Cu2 133.76(10) . . ?
O14 Cu1 Cu2 137.07(9) . . ?
O11 Cu1 Cu2 40.29(9) . . ?
O15 Cu1 Cu3 133.86(10) . . ?
O12 Cu1 Cu3 46.73(10) . . ?
O14 Cu1 Cu3 39.90(9) . . ?
O11 Cu1 Cu3 137.44(9) . . ?
Cu2 Cu1 Cu3 158.92(2) . . ?
O10 Cu2 O11 95.56(14) . . ?
O10 Cu2 N1 93.67(17) . . ?
O11 Cu2 N1 170.51(16) . . ?
O10 Cu2 N2 155.25(16) . . ?
O11 Cu2 N2 92.50(15) . . ?
N1 Cu2 N2 79.95(17) . . ?
O10 Cu2 O15 105.41(14) . . ?
O11 Cu2 O15 77.85(12) . . ?
N1 Cu2 O15 97.55(14) . . ?
N2 Cu2 O15 99.15(14) . . ?
O10 Cu2 Cu1 111.29(11) . . ?
O11 Cu2 Cu1 40.16(9) . . ?
N1 Cu2 Cu1 133.22(13) . . ?
N2 Cu2 Cu1 89.77(12) . . ?
O15 Cu2 Cu1 38.99(8) . . ?
O13 Cu3 O14 95.89(13) . . ?
O13 Cu3 N4 91.48(16) . . ?
O14 Cu3 N4 172.45(15) . . ?
O13 Cu3 N3 157.30(15) . . ?
O14 Cu3 N3 92.51(14) . . ?
N4 Cu3 N3 81.22(16) . . ?
O13 Cu3 O12 110.67(13) . . ?
O14 Cu3 O12 77.53(12) . . ?
N4 Cu3 O12 98.35(15) . . ?
N3 Cu3 O12 91.72(14) . . ?
O13 Cu3 Cu1 113.21(10) . . ?
O14 Cu3 Cu1 39.56(9) . . ?
N4 Cu3 Cu1 135.06(13) . . ?
N3 Cu3 Cu1 86.42(11) . . ?
O12 Cu3 Cu1 38.82(8) . . ?
O6 Si1 O5 111.89(19) . . ?
O6 Si1 O1 108.6(2) . . ?
O5 Si1 O1 108.00(18) . . ?
O6 Si1 C1 108.4(2) . . ?
O5 Si1 C1 108.0(2) . . ?
O1 Si1 C1 111.9(2) . . ?
O2 Si2 O9 111.2(2) . . ?
O2 Si2 O1 108.7(2) . . ?
O9 Si2 O1 108.74(19) . . ?
O2 Si2 C3 109.0(2) . . ?
O9 Si2 C3 107.8(2) . . ?
O1 Si2 C3 111.4(2) . . ?
O10 Si3 O2 114.2(2) . . ?
O10 Si3 O3 112.2(2) . . ?
O2 Si3 O3 105.8(2) . . ?
O10 Si3 C5 110.1(2) . . ?
O2 Si3 C5 106.8(2) . . ?
O3 Si3 C5 107.3(3) . . ?
O11 Si4 O3 109.57(18) . . ?
O11 Si4 O4 111.03(18) . . ?
O3 Si4 O4 107.88(19) . . ?
O11 Si4 C7 112.0(2) . . ?
O3 Si4 C7 107.4(2) . . ?
O4 Si4 C7 108.7(2) . . ?
O12 Si5 O4 109.74(18) . . ?
O12 Si5 O5 111.59(18) . . ?
O4 Si5 O5 108.12(19) . . ?
O12 Si5 C9 112.3(2) . . ?
O4 Si5 C9 107.5(2) . . ?
O5 Si5 C9 107.4(2) . . ?
O13 Si6 O6 112.98(18) . . ?
O13 Si6 O7 110.76(18) . . ?
O6 Si6 O7 107.30(18) . . ?
O13 Si6 C11 110.9(2) . . ?
O6 Si6 C11 106.9(2) . . ?
O7 Si6 C11 107.8(2) . . ?
O14 Si7 O8 110.43(17) . . ?
O14 Si7 O7 109.94(17) . . ?
O8 Si7 O7 108.50(17) . . ?
O14 Si7 C13 110.6(2) . . ?
O8 Si7 C13 107.6(2) . . ?
O7 Si7 C13 109.8(2) . . ?
O15 Si8 O8 110.02(17) . . ?
O15 Si8 O9 112.10(18) . . ?
O8 Si8 O9 106.49(19) . . ?
O15 Si8 C15 113.1(2) . . ?
O8 Si8 C15 107.9(2) . . ?
O9 Si8 C15 106.9(2) . . ?
Si2 O1 Si1 145.20(19) . . ?
Si2 O2 Si3 148.6(2) . . ?
Si4 O3 Si3 126.7(2) . . ?
Si5 O4 Si4 132.4(2) . . ?
Si1 O5 Si5 136.8(2) . . ?
Si1 O6 Si6 148.8(2) . . ?
Si7 O7 Si6 126.4(2) . . ?
Si7 O8 Si8 131.0(2) . . ?
Si2 O9 Si8 138.2(2) . . ?
Si3 O10 Cu2 127.1(2) . . ?
Si4 O11 Cu1 125.90(18) . . ?
Si4 O11 Cu2 126.05(19) . . ?
Cu1 O11 Cu2 99.55(13) . . ?
Si5 O12 Cu1 122.36(19) . . ?
Si5 O12 Cu3 130.65(19) . . ?
Cu1 O12 Cu3 94.44(13) . . ?
Si6 O13 Cu3 127.43(19) . . ?
Si7 O14 Cu1 128.07(18) . . ?
Si7 O14 Cu3 124.33(18) . . ?
Cu1 O14 Cu3 100.54(13) . . ?
Si8 O15 Cu1 122.35(18) . . ?
Si8 O15 Cu2 134.17(18) . . ?
Cu1 O15 Cu2 93.78(12) . . ?
C17 N1 C21 119.3(5) . . ?
C17 N1 Cu2 125.0(4) . . ?
C21 N1 Cu2 114.8(3) . . ?
C26 N2 C22 119.4(4) . . ?
C26 N2 Cu2 126.1(4) . . ?
C22 N2 Cu2 114.5(3) . . ?
C31 N3 C27 118.8(4) . . ?
C31 N3 Cu3 114.2(3) . . ?
C27 N3 Cu3 127.0(3) . . ?
C36 N4 C32 120.3(4) . . ?
C36 N4 Cu3 126.0(3) . . ?
C32 N4 Cu3 113.3(3) . . ?
C2 C1 Si1 123.7(4) . . ?
C2 C1 H1A 118.2 . . ?
Si1 C1 H1A 118.2 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C4 C3 Si2 122.5(4) . . ?
C4 C3 H3A 118.7 . . ?
Si2 C3 H3A 118.7 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C6' C5 Si3 130.9(15) . . ?
C6 C5 Si3 123.7(7) . . ?
C6 C5 H5A 118.2 . . ?
Si3 C5 H5A 118.1 . . ?
C6' C5 H5B 113.3 . . ?
Si3 C5 H5B 115.9 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C5 C6' H6'A 120.0 . . ?
C5 C6' H6'B 120.0 . . ?
H6'A C6' H6'B 120.0 . . ?
C8 C7 Si4 125.1(5) . . ?
C8 C7 H7A 117.5 . . ?
Si4 C7 H7A 117.5 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C10 C9 Si5 126.8(5) . . ?
C10 C9 H9A 116.6 . . ?
Si5 C9 H9A 116.6 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C12 C11 Si6 125.0(4) . . ?
C12 C11 H11A 117.5 . . ?
Si6 C11 H11A 117.5 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 Si7 125.2(5) . . ?
C14 C13 H13A 117.4 . . ?
Si7 C13 H13A 117.4 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C16 C15 Si8 125.6(5) . . ?
C16 C15 H15A 117.2 . . ?
Si8 C15 H15A 117.2 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
N1 C17 C18 122.0(6) . . ?
N1 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 118.0(6) . . ?
C19 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
N1 C21 C20 121.2(5) . . ?
N1 C21 C22 114.1(4) . . ?
C20 C21 C22 124.7(5) . . ?
N2 C22 C23 120.8(5) . . ?
N2 C22 C21 114.9(4) . . ?
C23 C22 C21 124.3(5) . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C26 118.2(5) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
N2 C26 C25 122.1(5) . . ?
N2 C26 H26A 118.9 . . ?
C25 C26 H26A 118.9 . . ?
N3 C27 C28 122.7(5) . . ?
N3 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 119.1(5) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
N3 C31 C30 121.8(5) . . ?
N3 C31 C32 114.3(4) . . ?
C30 C31 C32 123.9(5) . . ?
N4 C32 C33 120.4(5) . . ?
N4 C32 C31 115.0(4) . . ?
C33 C32 C31 124.5(5) . . ?
C32 C33 C34 119.1(6) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C36 C35 C34 118.4(6) . . ?
C36 C35 H35A 120.8 . . ?
C34 C35 H35A 120.8 . . ?
N4 C36 C35 122.6(5) . . ?
N4 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S C2S 110.8(6) . . ?
O1S C1S H1SA 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O2S H2S 109.5 . . ?
O2S C3S C4S 111.2(8) . . ?
O2S C3S H3SA 109.4 . . ?
C4S C3S H3SA 109.4 . . ?
O2S C3S H3SB 109.4 . . ?
C4S C3S H3SB 109.4 . . ?
H3SA C3S H3SB 108.0 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S O3S H3S 109.5 . . ?
C6S C5S O3S 113.2(11) . . ?
C6S C5S H5SA 108.9 . . ?
O3S C5S H5SA 108.9 . . ?
C6S C5S H5SB 108.9 . . ?
O3S C5S H5SB 108.9 . . ?
H5SA C5S H5SB 107.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S O4S H4S 109.5 . . ?
C8S C7S O4S 105.0(8) . . ?
C8S C7S H7SA 110.8 . . ?
O4S C7S H7SA 110.8 . . ?
C8S C7S H7SB 110.8 . . ?
O4S C7S H7SB 110.8 . . ?
H7SA C7S H7SB 108.8 . . ?
O4S C7S' C8S 109.0(16) . . ?
O4S C7S' H7SC 109.9 . . ?
C8S C7S' H7SC 109.9 . . ?
O4S C7S' H7SD 109.9 . . ?
C8S C7S' H7SD 109.9 . . ?
H7SC C7S' H7SD 108.3 . . ?
C7S C8S H8SA 109.0 . . ?
C7S C8S H8SB 110.1 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.3 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S' C8S H8SD 109.1 . . ?
C7S' C8S H8SE 110.7 . . ?
H8SD C8S H8SE 109.5 . . ?
C7S' C8S H8SF 108.7 . . ?
H8SD C8S H8SF 109.5 . . ?
H8SE C8S H8SF 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 O15 1.910(3) . ?
Cu1 O12 1.910(3) . ?
Cu1 O14 1.968(3) . ?
Cu1 O11 1.980(3) . ?
Cu1 Cu2 3.0283(10) . ?
Cu1 Cu3 3.0380(10) . ?
Cu2 O10 1.914(3) . ?
Cu2 O11 1.986(3) . ?
Cu2 N1 2.019(4) . ?
Cu2 N2 2.028(4) . ?
Cu2 O15 2.228(3) . ?
Cu3 O13 1.919(3) . ?
Cu3 O14 1.982(3) . ?
Cu3 N4 2.007(4) . ?
Cu3 N3 2.022(4) . ?
Cu3 O12 2.219(3) . ?
Si1 O6 1.611(4) . ?
Si1 O5 1.626(3) . ?
Si1 O1 1.643(4) . ?
Si1 C1 1.851(5) . ?
Si2 O2 1.610(4) . ?
Si2 O9 1.613(4) . ?
Si2 O1 1.633(4) . ?
Si2 C3 1.850(5) . ?
Si3 O10 1.597(4) . ?
Si3 O2 1.643(4) . ?
Si3 O3 1.650(4) . ?
Si3 C5 1.857(6) . ?
Si4 O11 1.617(3) . ?
Si4 O3 1.629(4) . ?
Si4 O4 1.638(4) . ?
Si4 C7 1.850(5) . ?
Si5 O12 1.610(3) . ?
Si5 O4 1.636(4) . ?
Si5 O5 1.642(3) . ?
Si5 C9 1.842(5) . ?
Si6 O13 1.593(3) . ?
Si6 O6 1.634(4) . ?
Si6 O7 1.657(3) . ?
Si6 C11 1.868(5) . ?
Si7 O14 1.625(3) . ?
Si7 O8 1.625(3) . ?
Si7 O7 1.644(3) . ?
Si7 C13 1.843(6) . ?
Si8 O15 1.599(3) . ?
Si8 O8 1.643(4) . ?
Si8 O9 1.646(4) . ?
Si8 C15 1.854(5) . ?
N1 C17 1.324(7) . ?
N1 C21 1.355(7) . ?
N2 C26 1.336(7) . ?
N2 C22 1.358(7) . ?
N3 C31 1.343(6) . ?
N3 C27 1.345(6) . ?
N4 C36 1.320(6) . ?
N4 C32 1.357(6) . ?
C1 C2 1.310(7) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 C4 1.320(8) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C5 C6' 1.263(17) . ?
C5 C6 1.281(10) . ?
C5 H5A 0.9499 . ?
C5 H5B 0.9600 . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6' H6'A 0.9500 . ?
C6' H6'B 0.9500 . ?
C7 C8 1.291(8) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 C10 1.292(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 C12 1.300(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C14 1.274(8) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C15 C16 1.291(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 C18 1.402(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.353(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.467(8) . ?
C22 C23 1.402(7) . ?
C23 C24 1.364(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.386(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.494(7) . ?
C32 C33 1.380(7) . ?
C33 C34 1.400(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.379(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
O1S C1S 1.393(7) . ?
O1S H1S 0.8400 . ?
C1S C2S 1.500(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O2S C3S 1.448(10) . ?
O2S H2S 0.8400 . ?
C3S C4S 1.494(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O3S C5S 1.431(11) . ?
O3S H3S 0.8400 . ?
C5S C6S 1.385(13) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O4S C7S' 1.386(18) . ?
O4S C7S 1.490(11) . ?
O4S H4S 0.8400 . ?
C7S C8S 1.481(12) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S' C8S 1.507(18) . ?
C7S' H7SC 0.9900 . ?
C7S' H7SD 0.9900 . ?
C8S H8SA 0.9801 . ?
C8S H8SB 0.9801 . ?
C8S H8SC 0.9798 . ?
C8S H8SD 0.9600 . ?
C8S H8SE 0.9600 . ?
C8S H8SF 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1S H1S O13 0.8400 1.8700 2.707(5) 175.00 . yes
O2S H2S O10 0.8400 1.8800 2.707(6) 170.00 . yes
O3S H3S O1S 0.8400 2.0800 2.868(10) 156.00 . yes
O4S H4S O2S 0.8400 2.0300 2.668(9) 132.00 . yes
