#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:06:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572454.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_1572454
loop_
_publ_author_name
'Zueva, Anna Y.'
'Bilyachenko, Alexey N.'
'Khrustalev, Victor N.'
'Shul'pina, Lidia S.'
'Ikonnikov, Nikolay S.'
'Dorovatovskii, Pavel V.'
'Shubina, Elena S.'
'Ragimov, Karim'
'Lobanov, Nikolai N.'
'Sun, Di'
_publ_section_title
;
 Rational (supra)molecular design and catalytic activity of cage-like
 Cu₄-based phenylsilsesquioxanes.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              18389
_journal_page_last               18398
_journal_paper_doi               10.1039/d4nr02173h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C96 H108 Cu4 K4 O32 Si12, 2(C3 H6 O)'
_chemical_formula_sum            'C102 H120 Cu4 K4 O34 Si12'
_chemical_formula_weight         2637.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.9381(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.9509(3)
_cell_length_b                   12.22630(13)
_cell_length_c                   34.6851(4)
_cell_measurement_reflns_used    38844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.777
_cell_measurement_theta_min      2.765
_cell_volume                     12174.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            81841
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.362
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0596
_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)+(0.099P)²+27.9P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11295
_reflns_number_total             13085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           12
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572454
_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   0.491
_shelx_estimated_absorpt_t_max   0.620
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.48336(2) 0.18562(3) 0.20302(2) 0.02465(11) Uani 1 1 d . . . . .
Cu2 Cu 0.55004(2) 0.52629(3) 0.25232(2) 0.02493(11) Uani 1 1 d . . . . .
K1 K 0.44908(2) 0.31126(5) 0.10444(2) 0.03002(14) Uani 1 1 d . . . . .
K2 K 0.65393(2) 0.39461(5) 0.25747(2) 0.03127(14) Uani 1 1 d . . . . .
Si1 Si 0.56058(3) 0.48531(6) 0.16533(2) 0.02600(16) Uani 1 1 d . . . . .
Si2 Si 0.56529(3) 0.23000(6) 0.16907(2) 0.02574(16) Uani 1 1 d . . . . .
Si3 Si 0.59329(2) 0.14911(6) 0.25570(2) 0.02529(16) Uani 1 1 d . . . . .
Si4 Si 0.62671(2) 0.22531(6) 0.34244(2) 0.02531(16) Uani 1 1 d . . . . .
Si5 Si 0.62480(2) 0.47773(6) 0.34443(2) 0.02540(16) Uani 1 1 d . . . . .
Si6 Si 0.53126(2) 0.55598(6) 0.33746(2) 0.02566(16) Uani 1 1 d . . . . .
O1 O 0.57307(8) 0.35810(18) 0.16036(7) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.60269(7) 0.20386(17) 0.21653(6) 0.0284(4) Uani 1 1 d . . . . .
O3 O 0.63120(7) 0.20794(17) 0.29678(6) 0.0281(4) Uani 1 1 d . . . . .
O4 O 0.64197(7) 0.35188(17) 0.35626(7) 0.0310(4) Uani 1 1 d . . . . .
O5 O 0.58195(7) 0.49757(17) 0.36115(6) 0.0275(4) Uani 1 1 d . . . . .
O6 O 0.49672(7) 0.49549(17) 0.35673(6) 0.0277(4) Uani 1 1 d . . . . .
O7 O 0.57882(7) 0.52442(18) 0.21217(6) 0.0302(4) Uani 1 1 d . . . . .
O8 O 0.51378(7) 0.20063(18) 0.16465(6) 0.0305(4) Uani 1 1 d . . . . .
O9 O 0.54116(7) 0.17487(18) 0.25234(6) 0.0277(4) Uani 1 1 d . . . . .
O10 O 0.57649(7) 0.19519(18) 0.34098(6) 0.0295(4) Uani 1 1 d . . . . .
O11 O 0.60853(7) 0.50475(18) 0.29648(6) 0.0299(4) Uani 1 1 d . . . . .
O12 O 0.51410(6) 0.53596(17) 0.28839(6) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.58532(10) 0.5645(2) 0.13234(9) 0.0296(6) Uani 1 1 d . . . . .
C2 C 0.61250(13) 0.6578(3) 0.14594(12) 0.0416(7) Uani 1 1 d . . . . .
H2 H 0.6202 0.6821 0.1737 0.050 Uiso 1 1 calc R U . . .
C3 C 0.62863(15) 0.7161(3) 0.11949(14) 0.0506(9) Uani 1 1 d . . . . .
H3 H 0.6468 0.7801 0.1293 0.061 Uiso 1 1 calc R U . . .
C4 C 0.61847(14) 0.6816(3) 0.07954(13) 0.0492(9) Uani 1 1 d . . . . .
H4 H 0.6293 0.7219 0.0616 0.059 Uiso 1 1 calc R U . . .
C5 C 0.59248(16) 0.5885(4) 0.06552(13) 0.0526(9) Uani 1 1 d . . . . .
H5 H 0.5857 0.5637 0.0379 0.063 Uiso 1 1 calc R U . . .
C6 C 0.57604(13) 0.5306(3) 0.09169(11) 0.0431(8) Uani 1 1 d . . . . .
H6 H 0.5581 0.4664 0.0816 0.052 Uiso 1 1 calc R U . . .
C7 C 0.58250(10) 0.1530(3) 0.13063(9) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.60690(12) 0.2037(3) 0.10875(11) 0.0400(7) Uani 1 1 d . . . . .
H8 H 0.6152 0.2787 0.1137 0.048 Uiso 1 1 calc R U . . .
C9 C 0.61917(14) 0.1448(4) 0.07964(13) 0.0557(11) Uani 1 1 d . . . . .
H9 H 0.6359 0.1798 0.0651 0.067 Uiso 1 1 calc R U . . .
C10 C 0.60690(15) 0.0358(4) 0.07213(13) 0.0578(11) Uani 1 1 d . . . . .
H10 H 0.6151 -0.0040 0.0523 0.069 Uiso 1 1 calc R U . . .
C11 C 0.58270(15) -0.0153(3) 0.09347(13) 0.0518(9) Uani 1 1 d . . . . .
H11 H 0.5742 -0.0901 0.0883 0.062 Uiso 1 1 calc R U . . .
C12 C 0.57086(12) 0.0429(3) 0.12246(11) 0.0388(7) Uani 1 1 d . . . . .
H12 H 0.5544 0.0069 0.1371 0.047 Uiso 1 1 calc R U . . .
C13 C 0.60552(10) 0.0002(2) 0.25766(9) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.57343(11) -0.0717(3) 0.22960(10) 0.0342(6) Uani 1 1 d . . . . .
H14 H 0.5448 -0.0436 0.2105 0.041 Uiso 1 1 calc R U . . .
C15 C 0.58279(12) -0.1826(3) 0.22920(11) 0.0388(7) Uani 1 1 d . . . . .
H15 H 0.5606 -0.2294 0.2100 0.047 Uiso 1 1 calc R U . . .
C16 C 0.62396(12) -0.2248(3) 0.25652(11) 0.0386(7) Uani 1 1 d . . . . .
H16 H 0.6303 -0.3007 0.2560 0.046 Uiso 1 1 calc R U . . .
C17 C 0.65633(12) -0.1563(3) 0.28493(11) 0.0405(7) Uani 1 1 d . . . . .
H17 H 0.6848 -0.1854 0.3039 0.049 Uiso 1 1 calc R U . . .
C18 C 0.64701(11) -0.0451(3) 0.28543(10) 0.0344(6) Uani 1 1 d . . . . .
H18 H 0.6692 0.0010 0.3050 0.041 Uiso 1 1 calc R U . . .
C19 C 0.67287(10) 0.1406(2) 0.38143(9) 0.0304(6) Uani 1 1 d . . . . .
C20 C 0.72031(11) 0.1583(3) 0.38886(11) 0.0391(7) Uani 1 1 d . . . . .
H20 H 0.7290 0.2132 0.3738 0.047 Uiso 1 1 calc R U . . .
C21 C 0.75465(12) 0.0951(4) 0.41845(12) 0.0501(10) Uani 1 1 d . . . . .
H21 H 0.7865 0.1067 0.4230 0.060 Uiso 1 1 calc R U . . .
C22 C 0.74272(15) 0.0168(3) 0.44082(13) 0.0546(11) Uani 1 1 d . . . . .
H22 H 0.7662 -0.0257 0.4608 0.066 Uiso 1 1 calc R U . . .
C23 C 0.69622(15) -0.0007(3) 0.43429(12) 0.0492(9) Uani 1 1 d . . . . .
H23 H 0.6880 -0.0544 0.4501 0.059 Uiso 1 1 calc R U . . .
C24 C 0.66156(12) 0.0604(3) 0.40456(10) 0.0374(7) Uani 1 1 d . . . . .
H24 H 0.6298 0.0470 0.4000 0.045 Uiso 1 1 calc R U . . .
C25 C 0.67494(10) 0.5646(3) 0.37619(9) 0.0301(6) Uani 1 1 d . . . . .
C26 C 0.71660(12) 0.5234(3) 0.40443(12) 0.0461(9) Uani 1 1 d . . . . .
H26 H 0.7200 0.4467 0.4089 0.055 Uiso 1 1 calc R U . . .
C27 C 0.75365(14) 0.5929(4) 0.42635(14) 0.0582(11) Uani 1 1 d . . . . .
H27 H 0.7816 0.5631 0.4458 0.070 Uiso 1 1 calc R U . . .
C28 C 0.74982(13) 0.7040(3) 0.41991(12) 0.0476(9) Uani 1 1 d . . . . .
H28 H 0.7751 0.7509 0.4345 0.057 Uiso 1 1 calc R U . . .
C29 C 0.70879(12) 0.7466(3) 0.39205(12) 0.0423(8) Uani 1 1 d . . . . .
H29 H 0.7057 0.8233 0.3875 0.051 Uiso 1 1 calc R U . . .
C30 C 0.67194(11) 0.6776(3) 0.37067(11) 0.0373(7) Uani 1 1 d . . . . .
H30 H 0.6439 0.7084 0.3517 0.045 Uiso 1 1 calc R U . . .
C31 C 0.53420(10) 0.7045(2) 0.35037(9) 0.0292(6) Uani 1 1 d . . . . .
C32 C 0.52144(11) 0.7441(3) 0.38238(10) 0.0346(6) Uani 1 1 d . . . . .
H32 H 0.5107 0.6943 0.3978 0.042 Uiso 1 1 calc R U . . .
C33 C 0.52413(13) 0.8548(3) 0.39211(11) 0.0406(7) Uani 1 1 d . . . . .
H33 H 0.5151 0.8797 0.4139 0.049 Uiso 1 1 calc R U . . .
C34 C 0.53999(12) 0.9289(3) 0.37018(12) 0.0407(7) Uani 1 1 d . . . . .
H34 H 0.5419 1.0046 0.3768 0.049 Uiso 1 1 calc R U . . .
C35 C 0.55316(11) 0.8912(3) 0.33825(12) 0.0400(7) Uani 1 1 d . . . . .
H35 H 0.5642 0.9413 0.3231 0.048 Uiso 1 1 calc R U . . .
C36 C 0.55025(10) 0.7810(3) 0.32863(10) 0.0346(6) Uani 1 1 d . . . . .
H36 H 0.5593 0.7565 0.3068 0.042 Uiso 1 1 calc R U . . .
O13 O 0.38279(9) 0.2303(3) 0.03346(9) 0.0535(7) Uani 1 1 d . . . . .
C37 C 0.34084(12) 0.2292(3) 0.01738(11) 0.0392(7) Uani 1 1 d . . . . .
C38 C 0.31100(12) 0.3012(3) 0.03190(11) 0.0404(7) Uani 1 1 d . . . . .
H38A H 0.3307 0.3426 0.0564 0.061 Uiso 1 1 calc R U . . .
H38B H 0.2890 0.2562 0.0392 0.061 Uiso 1 1 calc R U . . .
H38C H 0.2937 0.3521 0.0097 0.061 Uiso 1 1 calc R U . . .
C39 C 0.31623(13) 0.1539(3) -0.01853(12) 0.0464(8) Uani 1 1 d . . . . .
H39A H 0.3393 0.1121 -0.0255 0.070 Uiso 1 1 calc R U . . .
H39B H 0.2971 0.1972 -0.0427 0.070 Uiso 1 1 calc R U . . .
H39C H 0.2963 0.1034 -0.0108 0.070 Uiso 1 1 calc R U . . .
O14 O 0.48546(10) 0.3375(3) 0.04439(9) 0.0543(7) Uani 1 1 d . . . . .
C40 C 0.49620(12) 0.2756(4) 0.02251(11) 0.0499(9) Uani 1 1 d . . . . .
C41 C 0.52362(18) 0.3166(6) -0.00266(16) 0.0744(15) Uani 1 1 d . . . . .
H41A H 0.5050 0.3078 -0.0323 0.112 Uiso 1 1 calc R U . . .
H41B H 0.5525 0.2744 0.0045 0.112 Uiso 1 1 calc R U . . .
H41C H 0.5312 0.3941 0.0035 0.112 Uiso 1 1 calc R U . . .
C42 C 0.48399(15) 0.1578(4) 0.01936(16) 0.0633(12) Uani 1 1 d . . . . .
H42A H 0.5118 0.1148 0.0348 0.095 Uiso 1 1 calc R U . . .
H42B H 0.4720 0.1355 -0.0099 0.095 Uiso 1 1 calc R U . . .
H42C H 0.4601 0.1452 0.0311 0.095 Uiso 1 1 calc R U . . .
O15 O 0.70589(13) 0.4760(5) 0.22013(13) 0.0981(16) Uani 1 1 d . . . . .
C43 C 0.71696(15) 0.5135(6) 0.19235(16) 0.0733(16) Uani 1 1 d . . . . .
C44 C 0.71004(19) 0.4475(6) 0.1540(2) 0.092(2) Uani 1 1 d . . . . .
H44A H 0.7018 0.3722 0.1581 0.138 Uiso 1 1 calc R U . . .
H44B H 0.7389 0.4476 0.1485 0.138 Uiso 1 1 calc R U . . .
H44C H 0.6849 0.4798 0.1303 0.138 Uiso 1 1 calc R U . . .
C45 C 0.7382(2) 0.6231(6) 0.1965(2) 0.0847(18) Uani 1 1 d . . . . .
H45A H 0.7357 0.6607 0.2205 0.127 Uiso 1 1 calc R U . . .
H45B H 0.7220 0.6656 0.1712 0.127 Uiso 1 1 calc R U . . .
H45C H 0.7712 0.6158 0.2004 0.127 Uiso 1 1 calc R U . . .
O16 O 0.74414(10) 0.4028(3) 0.31399(10) 0.0612(8) Uani 1 1 d . . . . .
C46 C 0.76933(15) 0.4791(4) 0.31222(13) 0.0585(11) Uani 1 1 d . . . . .
C47 C 0.81212(16) 0.4599(7) 0.30334(18) 0.0830(18) Uani 1 1 d . . . . .
H47A H 0.8150 0.3818 0.2985 0.124 Uiso 1 1 calc R U . . .
H47B H 0.8394 0.4840 0.3271 0.124 Uiso 1 1 calc R U . . .
H47C H 0.8102 0.5014 0.2786 0.124 Uiso 1 1 calc R U . . .
C48 C 0.7578(3) 0.5949(5) 0.3189(2) 0.0888(19) Uani 1 1 d . . . . .
H48A H 0.7555 0.6391 0.2947 0.133 Uiso 1 1 calc R U . . .
H48B H 0.7824 0.6245 0.3437 0.133 Uiso 1 1 calc R U . . .
H48C H 0.7280 0.5968 0.3228 0.133 Uiso 1 1 calc R U . . .
O17 O 0.65189(11) 0.6291(3) 0.52731(9) 0.0614(8) Uani 1 1 d . . . . .
C49 C 0.63747(12) 0.6364(4) 0.49007(12) 0.0452(8) Uani 1 1 d . . . . .
C50 C 0.61142(17) 0.5445(4) 0.46280(13) 0.0571(10) Uani 1 1 d . . . . .
H50A H 0.6119 0.4805 0.4800 0.086 Uiso 1 1 calc R U . . .
H50B H 0.6262 0.5260 0.4431 0.086 Uiso 1 1 calc R U . . .
H50C H 0.5791 0.5669 0.4475 0.086 Uiso 1 1 calc R U . . .
C51 C 0.64457(19) 0.7369(5) 0.46921(16) 0.0708(13) Uani 1 1 d . . . . .
H51A H 0.6593 0.7932 0.4901 0.106 Uiso 1 1 calc R U . . .
H51B H 0.6144 0.7635 0.4498 0.106 Uiso 1 1 calc R U . . .
H51C H 0.6647 0.7203 0.4539 0.106 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'
K K 0.3868 1.0657 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0458
-1 0 0 0.0425
-2 0 1 0.0733
2 0 -1 0.0627
-1 0 1 0.0982
-2 1 -2 0.0806
0 -1 2 0.1320
-1 2 -2 0.0963
2 -1 -1 0.1083
-1 -1 2 0.1318
-2 1 2 0.0838
-1 1 1 0.0710
-1 1 2 0.0782
-1 -1 1 0.1112
-2 -2 1 0.1011
-1 -2 -1 0.0863
0 -1 -2 0.0848
1 1 1 0.0783
1 1 2 0.0745
2 1 2 0.0760
-1 0 2 0.1220
-2 -1 -1 0.0723
-1 -1 -2 0.0743
0 -2 -1 0.0933
1 2 0 0.0825
1 -2 0 0.1029
-1 2 0 0.0819
1 0 -1 0.0530
1 0 2 0.0992
2 2 -1 0.0867
0 1 1 0.0783
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
O8 Cu1 O10 91.18(9) . 2_655 ?
O8 Cu1 O9 95.04(9) . . ?
O10 Cu1 O9 173.77(8) 2_655 . ?
O8 Cu1 O9 173.39(8) . 2_655 ?
O10 Cu1 O9 95.09(8) 2_655 2_655 ?
O9 Cu1 O9 78.68(9) . 2_655 ?
O11 Cu2 O7 91.30(9) . . ?
O11 Cu2 O12 171.72(9) . 2_655 ?
O7 Cu2 O12 95.62(9) . 2_655 ?
O11 Cu2 O12 95.19(9) . . ?
O7 Cu2 O12 173.24(9) . . ?
O12 Cu2 O12 78.08(9) 2_655 . ?
O8 K1 O10 61.05(6) . 2_655 ?
O8 K1 O14 104.75(8) . . ?
O10 K1 O14 154.88(9) 2_655 . ?
O8 K1 O13 127.92(9) . . ?
O10 K1 O13 97.06(8) 2_655 . ?
O14 K1 O13 74.95(9) . . ?
O8 K1 O6 83.83(6) . 2_655 ?
O10 K1 O6 111.11(6) 2_655 2_655 ?
O14 K1 O6 85.95(8) . 2_655 ?
O13 K1 O6 145.92(8) . 2_655 ?
O8 K1 O5 110.15(6) . 2_655 ?
O10 K1 O5 84.01(6) 2_655 2_655 ?
O14 K1 O5 121.08(8) . 2_655 ?
O13 K1 O5 113.75(8) . 2_655 ?
O6 K1 O5 53.63(6) 2_655 2_655 ?
O15 K2 O11 126.99(14) . . ?
O15 K2 O16 71.93(11) . . ?
O11 K2 O16 102.01(9) . . ?
O15 K2 O7 92.43(10) . . ?
O11 K2 O7 60.39(6) . . ?
O16 K2 O7 142.90(9) . . ?
O15 K2 O3 147.42(13) . . ?
O11 K2 O3 83.75(6) . . ?
O16 K2 O3 93.09(8) . . ?
O7 K2 O3 114.94(6) . . ?
O15 K2 O2 113.08(14) . . ?
O11 K2 O2 111.33(6) . . ?
O16 K2 O2 127.36(9) . . ?
O7 K2 O2 89.62(6) . . ?
O3 K2 O2 53.42(6) . . ?
O15 K2 O1 85.43(11) . . ?
O11 K2 O1 103.79(6) . . ?
O16 K2 O1 152.71(8) . . ?
O7 K2 O1 50.23(6) . . ?
O3 K2 O1 98.39(6) . . ?
O2 K2 O1 48.51(6) . . ?
O7 Si1 O1 112.95(12) . . ?
O7 Si1 O6 111.23(11) . 2_655 ?
O1 Si1 O6 106.21(12) . 2_655 ?
O7 Si1 C1 113.71(13) . . ?
O1 Si1 C1 105.22(12) . . ?
O6 Si1 C1 106.98(12) 2_655 . ?
O8 Si2 O1 114.37(12) . . ?
O8 Si2 O2 110.95(11) . . ?
O1 Si2 O2 105.88(12) . . ?
O8 Si2 C7 111.24(13) . . ?
O1 Si2 C7 104.55(13) . . ?
O2 Si2 C7 109.50(12) . . ?
O9 Si3 O2 110.21(11) . . ?
O9 Si3 O3 110.58(11) . . ?
O2 Si3 O3 104.55(11) . . ?
O9 Si3 C13 112.40(12) . . ?
O2 Si3 C13 109.57(12) . . ?
O3 Si3 C13 109.23(12) . . ?
O10 Si4 O4 113.74(12) . . ?
O10 Si4 O3 111.90(11) . . ?
O4 Si4 O3 106.47(11) . . ?
O10 Si4 C19 111.76(13) . . ?
O4 Si4 C19 104.65(12) . . ?
O3 Si4 C19 107.85(12) . . ?
O11 Si5 O4 114.06(12) . . ?
O11 Si5 O5 110.88(11) . . ?
O4 Si5 O5 106.22(11) . . ?
O11 Si5 C25 111.72(13) . . ?
O4 Si5 C25 105.56(13) . . ?
O5 Si5 C25 108.02(12) . . ?
O12 Si6 O6 110.97(11) . . ?
O12 Si6 O5 109.99(11) . . ?
O6 Si6 O5 104.35(11) . . ?
O12 Si6 C31 111.79(13) . . ?
O6 Si6 C31 108.86(12) . . ?
O5 Si6 C31 110.63(12) . . ?
Si1 O1 Si2 147.30(15) . . ?
Si1 O1 K2 83.42(9) . . ?
Si2 O1 K2 92.73(9) . . ?
Si3 O2 Si2 129.15(13) . . ?
Si3 O2 K2 99.09(9) . . ?
Si2 O2 K2 112.75(10) . . ?
Si3 O3 Si4 126.93(13) . . ?
Si3 O3 K2 99.14(9) . . ?
Si4 O3 K2 118.34(10) . . ?
Si5 O4 Si4 141.99(14) . . ?
Si6 O5 Si5 129.20(13) . . ?
Si6 O5 K1 98.44(9) . 2_655 ?
Si5 O5 K1 117.54(10) . 2_655 ?
Si6 O6 Si1 126.68(13) . 2_655 ?
Si6 O6 K1 101.11(9) . 2_655 ?
Si1 O6 K1 120.20(10) 2_655 2_655 ?
Si1 O7 Cu2 131.82(12) . . ?
Si1 O7 K2 108.15(10) . . ?
Cu2 O7 K2 96.57(8) . . ?
Si2 O8 Cu1 134.13(13) . . ?
Si2 O8 K1 113.31(11) . . ?
Cu1 O8 K1 100.02(8) . . ?
Si3 O9 Cu1 129.81(12) . . ?
Si3 O9 Cu1 128.99(12) . 2_655 ?
Cu1 O9 Cu1 100.80(9) . 2_655 ?
Si4 O10 Cu1 133.43(13) . 2_655 ?
Si4 O10 K1 113.35(11) . 2_655 ?
Cu1 O10 K1 98.10(8) 2_655 2_655 ?
Si5 O11 Cu2 135.11(13) . . ?
Si5 O11 K2 114.14(10) . . ?
Cu2 O11 K2 100.70(9) . . ?
Si6 O12 Cu2 128.20(11) . 2_655 ?
Si6 O12 Cu2 130.14(11) . . ?
Cu2 O12 Cu2 101.50(9) 2_655 . ?
C2 C1 C6 117.2(3) . . ?
C2 C1 Si1 123.5(2) . . ?
C6 C1 Si1 119.3(2) . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 Si2 120.8(3) . . ?
C8 C7 Si2 121.3(3) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 117.3(3) . . ?
C18 C13 Si3 122.4(2) . . ?
C14 C13 Si3 120.3(2) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 Si4 121.2(2) . . ?
C20 C19 Si4 120.6(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.9(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 116.9(3) . . ?
C26 C25 Si5 124.0(3) . . ?
C30 C25 Si5 119.1(2) . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C32 C31 C36 117.3(3) . . ?
C32 C31 Si6 121.7(2) . . ?
C36 C31 Si6 121.0(2) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C37 O13 K1 137.4(3) . . ?
O13 C37 C38 122.1(3) . . ?
O13 C37 C39 120.9(3) . . ?
C38 C37 C39 117.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O14 K1 134.1(3) . . ?
O14 C40 C42 122.3(4) . . ?
O14 C40 C41 120.1(5) . . ?
C42 C40 C41 117.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O15 K2 159.7(3) . . ?
O15 C43 C45 120.6(6) . . ?
O15 C43 C44 120.4(6) . . ?
C45 C43 C44 118.9(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O16 K2 119.0(3) . . ?
O16 C46 C47 121.4(5) . . ?
O16 C46 C48 121.0(4) . . ?
C47 C46 C48 117.6(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O17 C49 C51 121.5(4) . . ?
O17 C49 C50 121.3(4) . . ?
C51 C49 C50 117.2(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 O8 1.905(2) . ?
Cu1 O10 1.914(2) 2_655 ?
Cu1 O9 1.964(2) . ?
Cu1 O9 1.967(2) 2_655 ?
Cu2 O11 1.903(2) . ?
Cu2 O7 1.913(2) . ?
Cu2 O12 1.9634(19) 2_655 ?
Cu2 O12 1.964(2) . ?
K1 O8 2.660(2) . ?
K1 O10 2.710(2) 2_655 ?
K1 O14 2.732(3) . ?
K1 O13 2.734(3) . ?
K1 O6 2.831(2) 2_655 ?
K1 O5 2.897(2) 2_655 ?
K2 O15 2.609(4) . ?
K2 O11 2.653(2) . ?
K2 O16 2.750(3) . ?
K2 O7 2.768(2) . ?
K2 O3 2.877(2) . ?
K2 O2 2.879(2) . ?
K2 O1 3.392(2) . ?
Si1 O7 1.582(2) . ?
Si1 O1 1.627(2) . ?
Si1 O6 1.653(2) 2_655 ?
Si1 C1 1.867(3) . ?
Si2 O8 1.585(2) . ?
Si2 O1 1.630(2) . ?
Si2 O2 1.652(2) . ?
Si2 C7 1.865(3) . ?
Si3 O9 1.605(2) . ?
Si3 O2 1.635(2) . ?
Si3 O3 1.636(2) . ?
Si3 C13 1.856(3) . ?
Si4 O10 1.580(2) . ?
Si4 O4 1.637(2) . ?
Si4 O3 1.654(2) . ?
Si4 C19 1.870(3) . ?
Si5 O11 1.582(2) . ?
Si5 O4 1.629(2) . ?
Si5 O5 1.652(2) . ?
Si5 C25 1.863(3) . ?
Si6 O12 1.601(2) . ?
Si6 O6 1.634(2) . ?
Si6 O5 1.638(2) . ?
Si6 C31 1.864(3) . ?
C1 C2 1.391(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.403(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.399(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.392(5) . ?
C19 C20 1.410(4) . ?
C20 C21 1.402(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(4) . ?
C25 C30 1.394(5) . ?
C26 C27 1.402(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.397(5) . ?
C31 C36 1.403(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.207(4) . ?
C37 C38 1.493(5) . ?
C37 C39 1.507(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O14 C40 1.204(5) . ?
C40 C42 1.482(7) . ?
C40 C41 1.513(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O15 C43 1.226(6) . ?
C43 C45 1.476(9) . ?
C43 C44 1.501(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O16 C46 1.231(6) . ?
C46 C47 1.486(6) . ?
C46 C48 1.500(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O17 C49 1.202(5) . ?
C49 C51 1.484(6) . ?
C49 C50 1.495(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
O7 Si1 O1 Si2 65.4(3) . . . . ?
O6 Si1 O1 Si2 -56.8(3) 2_655 . . . ?
C1 Si1 O1 Si2 -170.0(3) . . . . ?
O7 Si1 O1 K2 -19.42(11) . . . . ?
O6 Si1 O1 K2 -141.60(8) 2_655 . . . ?
C1 Si1 O1 K2 105.18(11) . . . . ?
O8 Si2 O1 Si1 37.5(3) . . . . ?
O2 Si2 O1 Si1 -85.0(3) . . . . ?
C7 Si2 O1 Si1 159.4(3) . . . . ?
O8 Si2 O1 K2 119.53(10) . . . . ?
O2 Si2 O1 K2 -2.95(10) . . . . ?
C7 Si2 O1 K2 -118.57(10) . . . . ?
O9 Si3 O2 Si2 -28.5(2) . . . . ?
O3 Si3 O2 Si2 -147.35(16) . . . . ?
C13 Si3 O2 Si2 95.68(18) . . . . ?
O9 Si3 O2 K2 100.94(10) . . . . ?
O3 Si3 O2 K2 -17.92(11) . . . . ?
C13 Si3 O2 K2 -134.88(11) . . . . ?
O8 Si2 O2 Si3 3.3(2) . . . . ?
O1 Si2 O2 Si3 127.98(17) . . . . ?
C7 Si2 O2 Si3 -119.82(18) . . . . ?
O8 Si2 O2 K2 -120.87(11) . . . . ?
O1 Si2 O2 K2 3.77(13) . . . . ?
C7 Si2 O2 K2 115.97(13) . . . . ?
O9 Si3 O3 Si4 35.6(2) . . . . ?
O2 Si3 O3 Si4 154.18(15) . . . . ?
C13 Si3 O3 Si4 -88.63(18) . . . . ?
O9 Si3 O3 K2 -100.68(10) . . . . ?
O2 Si3 O3 K2 17.93(11) . . . . ?
C13 Si3 O3 K2 135.12(11) . . . . ?
O10 Si4 O3 Si3 -9.4(2) . . . . ?
O4 Si4 O3 Si3 -134.28(16) . . . . ?
C19 Si4 O3 Si3 113.87(17) . . . . ?
O10 Si4 O3 K2 119.69(12) . . . . ?
O4 Si4 O3 K2 -5.15(13) . . . . ?
C19 Si4 O3 K2 -117.00(13) . . . . ?
O11 Si5 O4 Si4 -48.1(3) . . . . ?
O5 Si5 O4 Si4 74.3(3) . . . . ?
C25 Si5 O4 Si4 -171.2(2) . . . . ?
O10 Si4 O4 Si5 -54.2(3) . . . . ?
O3 Si4 O4 Si5 69.5(3) . . . . ?
C19 Si4 O4 Si5 -176.5(2) . . . . ?
O12 Si6 O5 Si5 31.5(2) . . . . ?
O6 Si6 O5 Si5 150.63(15) . . . . ?
C31 Si6 O5 Si5 -92.45(19) . . . . ?
O12 Si6 O5 K1 -104.86(10) . . . 2_655 ?
O6 Si6 O5 K1 14.23(11) . . . 2_655 ?
C31 Si6 O5 K1 131.15(11) . . . 2_655 ?
O11 Si5 O5 Si6 -10.2(2) . . . . ?
O4 Si5 O5 Si6 -134.60(16) . . . . ?
C25 Si5 O5 Si6 112.55(18) . . . . ?
O11 Si5 O5 K1 119.52(12) . . . 2_655 ?
O4 Si5 O5 K1 -4.90(13) . . . 2_655 ?
C25 Si5 O5 K1 -117.75(13) . . . 2_655 ?
O12 Si6 O6 Si1 -38.04(19) . . . 2_655 ?
O5 Si6 O6 Si1 -156.45(15) . . . 2_655 ?
C31 Si6 O6 Si1 85.40(18) . . . 2_655 ?
O12 Si6 O6 K1 103.73(10) . . . 2_655 ?
O5 Si6 O6 K1 -14.69(11) . . . 2_655 ?
C31 Si6 O6 K1 -132.83(11) . . . 2_655 ?
O1 Si1 O7 Cu2 -91.84(18) . . . . ?
O6 Si1 O7 Cu2 27.5(2) 2_655 . . . ?
C1 Si1 O7 Cu2 148.33(16) . . . . ?
O1 Si1 O7 K2 25.21(14) . . . . ?
O6 Si1 O7 K2 144.53(10) 2_655 . . . ?
C1 Si1 O7 K2 -94.62(13) . . . . ?
O1 Si2 O8 Cu1 -97.1(2) . . . . ?
O2 Si2 O8 Cu1 22.6(2) . . . . ?
C7 Si2 O8 Cu1 144.77(18) . . . . ?
O1 Si2 O8 K1 35.92(15) . . . . ?
O2 Si2 O8 K1 155.60(10) . . . . ?
C7 Si2 O8 K1 -82.24(15) . . . . ?
O2 Si3 O9 Cu1 35.7(2) . . . . ?
O3 Si3 O9 Cu1 150.82(15) . . . . ?
C13 Si3 O9 Cu1 -86.82(18) . . . . ?
O2 Si3 O9 Cu1 -153.02(14) . . . 2_655 ?
O3 Si3 O9 Cu1 -37.92(19) . . . 2_655 ?
C13 Si3 O9 Cu1 84.45(18) . . . 2_655 ?
O4 Si4 O10 Cu1 98.83(19) . . . 2_655 ?
O3 Si4 O10 Cu1 -21.9(2) . . . 2_655 ?
C19 Si4 O10 Cu1 -142.95(17) . . . 2_655 ?
O4 Si4 O10 K1 -29.47(15) . . . 2_655 ?
O3 Si4 O10 K1 -150.17(10) . . . 2_655 ?
C19 Si4 O10 K1 88.75(14) . . . 2_655 ?
O4 Si5 O11 Cu2 105.04(19) . . . . ?
O5 Si5 O11 Cu2 -14.8(2) . . . . ?
C25 Si5 O11 Cu2 -135.35(18) . . . . ?
O4 Si5 O11 K2 -32.53(15) . . . . ?
O5 Si5 O11 K2 -152.37(10) . . . . ?
C25 Si5 O11 K2 87.08(14) . . . . ?
O6 Si6 O12 Cu2 35.87(19) . . . 2_655 ?
O5 Si6 O12 Cu2 150.82(14) . . . 2_655 ?
C31 Si6 O12 Cu2 -85.86(18) . . . 2_655 ?
O6 Si6 O12 Cu2 -149.56(15) . . . . ?
O5 Si6 O12 Cu2 -34.6(2) . . . . ?
C31 Si6 O12 Cu2 88.70(18) . . . . ?
O7 Si1 C1 C2 -7.8(3) . . . . ?
O1 Si1 C1 C2 -131.9(3) . . . . ?
O6 Si1 C1 C2 115.4(3) 2_655 . . . ?
O7 Si1 C1 C6 173.0(3) . . . . ?
O1 Si1 C1 C6 48.9(3) . . . . ?
O6 Si1 C1 C6 -63.8(3) 2_655 . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
Si1 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
Si1 C1 C6 C5 178.1(3) . . . . ?
O8 Si2 C7 C12 -41.7(3) . . . . ?
O1 Si2 C7 C12 -165.7(3) . . . . ?
O2 Si2 C7 C12 81.3(3) . . . . ?
O8 Si2 C7 C8 137.5(3) . . . . ?
O1 Si2 C7 C8 13.5(3) . . . . ?
O2 Si2 C7 C8 -99.5(3) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
Si2 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
Si2 C7 C12 C11 178.9(3) . . . . ?
O9 Si3 C13 C18 -136.1(2) . . . . ?
O2 Si3 C13 C18 101.0(3) . . . . ?
O3 Si3 C13 C18 -13.0(3) . . . . ?
O9 Si3 C13 C14 46.4(3) . . . . ?
O2 Si3 C13 C14 -76.5(3) . . . . ?
O3 Si3 C13 C14 169.5(2) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
Si3 C13 C14 C15 177.0(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
Si3 C13 C18 C17 -176.8(3) . . . . ?
O10 Si4 C19 C24 1.4(3) . . . . ?
O4 Si4 C19 C24 124.9(3) . . . . ?
O3 Si4 C19 C24 -122.0(3) . . . . ?
O10 Si4 C19 C20 -177.1(2) . . . . ?
O4 Si4 C19 C20 -53.6(3) . . . . ?
O3 Si4 C19 C20 59.5(3) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
Si4 C19 C20 C21 179.4(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C20 C19 C24 C23 0.1(5) . . . . ?
Si4 C19 C24 C23 -178.4(3) . . . . ?
C22 C23 C24 C19 -1.0(6) . . . . ?
O11 Si5 C25 C26 -126.3(3) . . . . ?
O4 Si5 C25 C26 -1.8(3) . . . . ?
O5 Si5 C25 C26 111.4(3) . . . . ?
O11 Si5 C25 C30 51.1(3) . . . . ?
O4 Si5 C25 C30 175.6(3) . . . . ?
O5 Si5 C25 C30 -71.1(3) . . . . ?
C30 C25 C26 C27 0.3(6) . . . . ?
Si5 C25 C26 C27 177.7(3) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C28 C29 C30 C25 -0.4(6) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
Si5 C25 C30 C29 -177.2(3) . . . . ?
O12 Si6 C31 C32 142.0(2) . . . . ?
O6 Si6 C31 C32 19.1(3) . . . . ?
O5 Si6 C31 C32 -95.0(3) . . . . ?
O12 Si6 C31 C36 -39.1(3) . . . . ?
O6 Si6 C31 C36 -162.1(2) . . . . ?
O5 Si6 C31 C36 83.8(3) . . . . ?
C36 C31 C32 C33 0.5(5) . . . . ?
Si6 C31 C32 C33 179.4(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
Si6 C31 C36 C35 -179.2(2) . . . . ?
K1 O13 C37 C38 13.3(6) . . . . ?
K1 O13 C37 C39 -166.6(3) . . . . ?
K1 O14 C40 C42 10.1(6) . . . . ?
K1 O14 C40 C41 -169.2(3) . . . . ?
K2 O15 C43 C45 121.4(14) . . . . ?
K2 O15 C43 C44 -59.9(16) . . . . ?
K2 O16 C46 C47 -117.1(4) . . . . ?
K2 O16 C46 C48 62.8(5) . . . . ?
