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#$Date: 2024-12-06 22:06:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572452.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_1572452
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         'C321 H328 Cu16 K16 N8 O111 Si48'
_chemical_formula_sum            'C321 H328 Cu16 K16 N8 O111 Si48'
_chemical_formula_weight         9064.65
_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   mixed
_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                 98.087(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.3054(7)
_cell_length_b                   27.8536(13)
_cell_length_c                   26.1938(8)
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.207
_cell_measurement_theta_min      3.163
_cell_volume                     10333.3(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.931
_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  0.1129
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54192
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.539
_diffrn_reflns_theta_min         4.660
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.303
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       prism
_exptl_crystal_F_000             4638
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.546
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         11008
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.01P)²+180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7651
_reflns_number_total             11008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572452
_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   0.680
_shelx_estimated_absorpt_t_max   0.958
_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 0.48272(9) 0.49821(4) 0.69127(4) 0.0534(3) Uani 1 1 d . . . . .
Cu2 Cu 0.60632(9) 0.38075(4) 0.75095(4) 0.0525(3) Uani 1 1 d . . . . .
K1 K 0.45217(14) 0.46056(6) 0.55995(6) 0.0554(4) Uani 1 1 d . . . . .
K2 K 0.85716(16) 0.41621(8) 0.75423(8) 0.0718(6) Uani 1 1 d . . . . .
Si1 Si 0.69095(18) 0.51966(8) 0.75080(8) 0.0547(6) Uani 1 1 d . . . . .
Si2 Si 0.67372(18) 0.49745(8) 0.63968(8) 0.0544(5) Uani 1 1 d . . . . .
Si3 Si 0.67289(18) 0.39102(8) 0.63898(8) 0.0555(6) Uani 1 1 d . . . . .
Si4 Si 0.47893(18) 0.36070(8) 0.64457(8) 0.0538(6) Uani 1 1 d . . . . .
Si5 Si 0.27780(18) 0.38102(8) 0.63561(8) 0.0559(6) Uani 1 1 d . . . . .
Si6 Si 0.26385(18) 0.48951(8) 0.64239(8) 0.0554(6) Uani 1 1 d . . . . .
O1 O 0.7326(4) 0.5055(2) 0.69793(19) 0.0562(14) Uani 1 1 d . . . . .
O2 O 0.7022(4) 0.44441(19) 0.6197(2) 0.0580(14) Uani 1 1 d . . . . .
O3 O 0.5610(4) 0.38314(19) 0.61467(18) 0.0541(13) Uani 1 1 d . . . . .
O4 O 0.3785(4) 0.37874(19) 0.61310(19) 0.0548(14) Uani 1 1 d . . . . .
O5 O 0.2340(4) 0.4345(2) 0.6246(2) 0.0621(15) Uani 1 1 d . . . . .
O6 O 0.2379(4) 0.4957(2) 0.7014(2) 0.0574(14) Uani 1 1 d . . . . .
O7 O 0.5862(4) 0.4988(2) 0.74931(18) 0.0581(14) Uani 1 1 d . . . . .
O8 O 0.5645(4) 0.5025(2) 0.63960(18) 0.0569(14) Uani 1 1 d . . . . .
O9 O 0.6880(4) 0.3849(2) 0.6994(2) 0.0583(14) Uani 1 1 d . . . . .
O10 O 0.4895(4) 0.3817(2) 0.70216(19) 0.0570(14) Uani 1 1 d . . . . .
O11 O 0.2909(4) 0.3679(2) 0.69544(19) 0.0615(15) Uani 1 1 d . . . . .
O12 O 0.3725(4) 0.5007(2) 0.64061(18) 0.0593(15) Uani 1 1 d . . . . .
C1 C 0.6965(5) 0.5865(2) 0.75805(18) 0.124(2) Uani 1 1 d D . . . .
C2 C 0.7764(5) 0.6091(3) 0.7839(3) 0.124(2) Uani 1 1 d D . . . .
H2 H 0.8293 0.5905 0.7982 0.148 Uiso 1 1 calc R U . . .
C3 C 0.7787(6) 0.6590(3) 0.7888(4) 0.124(2) Uani 1 1 d D . . . .
H3 H 0.8333 0.6743 0.8064 0.148 Uiso 1 1 calc R U . . .
C4 C 0.7011(6) 0.6863(2) 0.7678(3) 0.124(2) Uani 1 1 d D . . . .
H4 H 0.7027 0.7203 0.7711 0.148 Uiso 1 1 calc R U . . .
C5 C 0.6211(6) 0.6638(3) 0.7419(4) 0.124(2) Uani 1 1 d D . . . .
H5 H 0.5682 0.6824 0.7276 0.148 Uiso 1 1 calc R U . . .
C6 C 0.6188(5) 0.6139(3) 0.7371(3) 0.124(2) Uani 1 1 d D . . . .
H6 H 0.5643 0.5985 0.7195 0.148 Uiso 1 1 calc R U . . .
C7 C 0.7166(2) 0.54329(19) 0.59584(19) 0.0755(12) Uani 1 1 d D . . . .
C8 C 0.7327(4) 0.53145(18) 0.5461(2) 0.0755(12) Uani 1 1 d D . . . .
H8 H 0.7219 0.4996 0.5337 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7645(5) 0.5664(2) 0.51442(18) 0.0755(12) Uani 1 1 d D . . . .
H9 H 0.7755 0.5582 0.4805 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7803(4) 0.6132(2) 0.5325(2) 0.0755(12) Uani 1 1 d D . . . .
H10 H 0.8020 0.6369 0.5109 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7643(5) 0.62503(18) 0.5823(2) 0.0755(12) Uani 1 1 d D . . . .
H11 H 0.7751 0.6569 0.5946 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7325(4) 0.5901(2) 0.61388(17) 0.0755(12) Uani 1 1 d D . . . .
H12 H 0.7215 0.5983 0.6478 0.091 Uiso 1 1 calc R U . . .
C13 C 0.7345(3) 0.3438(2) 0.6067(3) 0.1019(16) Uani 1 1 d D . . . .
C14 C 0.7738(5) 0.3048(3) 0.6357(2) 0.1019(16) Uani 1 1 d D . . . .
H14 H 0.7688 0.3029 0.6714 0.122 Uiso 1 1 calc R U . . .
C15 C 0.8205(6) 0.2688(2) 0.6123(3) 0.1019(16) Uani 1 1 d D . . . .
H15 H 0.8473 0.2423 0.6320 0.122 Uiso 1 1 calc R U . . .
C16 C 0.8279(5) 0.2716(2) 0.5599(3) 0.1019(16) Uani 1 1 d D . . . .
H16 H 0.8597 0.2471 0.5439 0.122 Uiso 1 1 calc R U . . .
C17 C 0.7886(6) 0.3105(3) 0.5308(2) 0.1019(16) Uani 1 1 d D . . . .
H17 H 0.7936 0.3125 0.4951 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7419(5) 0.3466(2) 0.5543(3) 0.1019(16) Uani 1 1 d D . . . .
H18 H 0.7152 0.3731 0.5345 0.122 Uiso 1 1 calc R U . . .
C19 C 0.4820(3) 0.29341(18) 0.6415(2) 0.0979(16) Uani 1 1 d D . . . .
C20 C 0.4383(5) 0.2659(2) 0.6758(3) 0.0979(16) Uani 1 1 d D . . . .
H20 H 0.4067 0.2812 0.7010 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4409(6) 0.2158(2) 0.6733(3) 0.0979(16) Uani 1 1 d D . . . .
H21 H 0.4111 0.1971 0.6967 0.117 Uiso 1 1 calc R U . . .
C22 C 0.4872(5) 0.19338(18) 0.6364(3) 0.0979(16) Uani 1 1 d D . . . .
H22 H 0.4889 0.1593 0.6346 0.117 Uiso 1 1 calc R U . . .
C23 C 0.5309(6) 0.2209(2) 0.6021(3) 0.0979(16) Uani 1 1 d D . . . .
H23 H 0.5625 0.2055 0.5769 0.117 Uiso 1 1 calc R U . . .
C24 C 0.5284(5) 0.2709(2) 0.6046(3) 0.0979(16) Uani 1 1 d D . . . .
H24 H 0.5582 0.2896 0.5812 0.117 Uiso 1 1 calc R U . . .
C25 C 0.1963(5) 0.3398(2) 0.59585(14) 0.1000(17) Uani 1 1 d D . . . .
C26 C 0.1018(5) 0.3533(2) 0.5838(3) 0.1000(17) Uani 1 1 d D . . . .
H26 H 0.0810 0.3830 0.5960 0.120 Uiso 1 1 calc R U . . .
C27 C 0.0381(4) 0.3232(3) 0.5539(3) 0.1000(17) Uani 1 1 d D . . . .
H27 H -0.0262 0.3324 0.5458 0.120 Uiso 1 1 calc R U . . .
C28 C 0.0688(5) 0.2796(2) 0.5361(2) 0.1000(17) Uani 1 1 d D . . . .
H28 H 0.0254 0.2591 0.5157 0.120 Uiso 1 1 calc R U . . .
C29 C 0.1632(6) 0.2660(2) 0.5481(3) 0.1000(17) Uani 1 1 d D . . . .
H29 H 0.1840 0.2363 0.5359 0.120 Uiso 1 1 calc R U . . .
C30 C 0.2270(4) 0.2961(3) 0.5780(3) 0.1000(17) Uani 1 1 d D . . . .
H30 H 0.2913 0.2869 0.5862 0.120 Uiso 1 1 calc R U . . .
C31 C 0.1710(7) 0.5254(2) 0.5985(3) 0.086(3) Uani 0.5 1 d D . P A 1
C32 C 0.1929(7) 0.5558(4) 0.5596(4) 0.086(3) Uani 0.5 1 d D . P A 1
H32 H 0.2566 0.5595 0.5539 0.103 Uiso 0.5 1 calc R U P A 1
C33 C 0.1213(8) 0.5809(4) 0.5290(4) 0.086(3) Uani 0.5 1 d D . P A 1
H33 H 0.1364 0.6016 0.5025 0.103 Uiso 0.5 1 calc R U P A 1
C34 C 0.0276(7) 0.5755(4) 0.5373(4) 0.086(3) Uani 0.5 1 d D . P A 1
H34 H -0.0211 0.5926 0.5165 0.103 Uiso 0.5 1 calc R U P A 1
C35 C 0.0057(7) 0.5451(5) 0.5762(5) 0.086(3) Uani 0.5 1 d D . P A 1
H35 H -0.0581 0.5414 0.5819 0.103 Uiso 0.5 1 calc R U P A 1
C36 C 0.0772(8) 0.5200(4) 0.6068(4) 0.086(3) Uani 0.5 1 d D . P A 1
H36 H 0.0622 0.4993 0.6332 0.103 Uiso 0.5 1 calc R U P A 1
C31A C 0.1871(7) 0.5307(5) 0.6023(3) 0.118(4) Uani 0.5 1 d D . P A 2
C32A C 0.2082(9) 0.5796(5) 0.6012(5) 0.118(4) Uani 0.5 1 d D . P A 2
H32A H 0.2633 0.5917 0.6217 0.141 Uiso 0.5 1 calc R U P A 2
C33A C 0.1485(12) 0.6107(4) 0.5702(6) 0.118(4) Uani 0.5 1 d D . P A 2
H33A H 0.1629 0.6439 0.5695 0.141 Uiso 0.5 1 calc R U P A 2
C34A C 0.0676(10) 0.5929(5) 0.5402(4) 0.118(4) Uani 0.5 1 d D . P A 2
H34A H 0.0269 0.6141 0.5190 0.141 Uiso 0.5 1 calc R U P A 2
C35A C 0.0464(9) 0.5440(6) 0.5412(6) 0.118(4) Uani 0.5 1 d D . P A 2
H35A H -0.0086 0.5319 0.5208 0.141 Uiso 0.5 1 calc R U P A 2
C36A C 0.1062(9) 0.5130(4) 0.5722(5) 0.118(4) Uani 0.5 1 d D . P A 2
H36A H 0.0918 0.4797 0.5729 0.141 Uiso 0.5 1 calc R U P A 2
O13 O 0.5470(5) 0.44751(17) 0.4797(2) 0.0750(11) Uani 1 1 d D . . . .
N1 N 0.5231(4) 0.37641(15) 0.43777(17) 0.0750(11) Uani 1 1 d D . . . .
C37 C 0.5457(4) 0.42291(16) 0.4406(2) 0.0750(11) Uani 1 1 d D . . . .
H37 H 0.5617 0.4380 0.4105 0.090 Uiso 1 1 calc R U . . .
C38 C 0.5231(7) 0.3498(2) 0.3901(2) 0.0750(11) Uani 1 1 d D . . . .
H38A H 0.5408 0.3712 0.3634 0.112 Uiso 1 1 calc R U . . .
H38B H 0.4598 0.3368 0.3790 0.112 Uiso 1 1 calc R U . . .
H38C H 0.5686 0.3233 0.3958 0.112 Uiso 1 1 calc R U . . .
C39 C 0.4978(7) 0.3509(2) 0.4822(2) 0.0750(11) Uani 1 1 d D . . . .
H39A H 0.5010 0.3729 0.5116 0.112 Uiso 1 1 calc R U . . .
H39B H 0.5418 0.3242 0.4909 0.112 Uiso 1 1 calc R U . . .
H39C H 0.4334 0.3383 0.4740 0.112 Uiso 1 1 calc R U . . .
O14 O 0.8461(11) 0.3087(6) 0.7715(6) 0.096(4) Uani 0.5 1 d D . P . .
H14O H 0.7885 0.3027 0.7800 0.145 Uiso 0.5 1 d R U P . .
C40 C 0.9092(15) 0.2834(8) 0.8092(7) 0.096(4) Uani 0.5 1 d D . P . .
H40A H 0.8921 0.2493 0.8084 0.145 Uiso 0.5 1 calc R U P . .
H40B H 0.9048 0.2965 0.8435 0.145 Uiso 0.5 1 calc R U P . .
H40C H 0.9740 0.2869 0.8016 0.145 Uiso 0.5 1 calc R U P . .
O15 O 0.955(4) 0.413(2) 0.670(2) 0.096(4) Uani 0.125 1 d D . P . .
H15O H 0.9593 0.3822 0.6610 0.145 Uiso 0.125 1 d R U P . .
C41 C 0.922(7) 0.436(3) 0.622(2) 0.096(4) Uani 0.125 1 d D . P . .
H41A H 0.9658 0.4292 0.5974 0.145 Uiso 0.125 1 calc R U P . .
H41B H 0.9191 0.4709 0.6274 0.145 Uiso 0.125 1 calc R U P . .
H41C H 0.8591 0.4241 0.6085 0.145 Uiso 0.125 1 calc R U P . .
O16 O 1.013(2) 0.4781(9) 0.7863(11) 0.096(4) Uani 0.25 1 d D . P . .
H16O H 1.0673 0.4645 0.7805 0.145 Uiso 0.25 1 d R U P B .
C42 C 1.026(6) 0.5279(9) 0.7984(8) 0.096(4) Uani 0.125 1 d D . P B 1
H42A H 1.0910 0.5336 0.8125 0.116 Uiso 0.125 1 d R U P B 1
H42B H 0.9874 0.5369 0.8238 0.116 Uiso 0.125 1 d R U P B 1
C43 C 1.0000 0.5581(10) 0.7500 0.096(4) Uani 0.25 2 d DS T P B 1
H43A H 1.0091 0.5915 0.7585 0.145 Uiso 0.125 1 d R U P B 1
H43B H 1.0396 0.5493 0.7248 0.145 Uiso 0.125 1 d R U P B 1
H43C H 0.9351 0.5527 0.7362 0.145 Uiso 0.125 1 d R U P B 1
C42A C 1.008(6) 0.5255(12) 0.7649(18) 0.096(4) Uani 0.125 1 d D . P B 2
H42C H 0.9436 0.5349 0.7564 0.116 Uiso 0.125 1 d R U P B 2
H42D H 1.0370 0.5258 0.7339 0.116 Uiso 0.125 1 d R U P B 2
C43A C 1.057(6) 0.5609(12) 0.805(3) 0.096(4) Uani 0.125 1 d D . P B 2
H43F H 1.0530 0.5933 0.7898 0.145 Uiso 0.125 1 calc R U P B 2
H43G H 1.1228 0.5518 0.8141 0.145 Uiso 0.125 1 calc R U P B 2
H43D H 1.0246 0.5604 0.8353 0.145 Uiso 0.125 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -2 0.0019
-1 2 2 0.0076
1 0 2 0.0477
-1 0 -2 0.0477
0 -1 0 0.0019
0 1 0 0.0191
1 -2 -2 0.0019
1 0 1 0.0481
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 O12 91.9(2) . . ?
O8 Cu1 O7 171.6(2) . 2_656 ?
O12 Cu1 O7 95.3(2) . 2_656 ?
O8 Cu1 O7 94.4(2) . . ?
O12 Cu1 O7 173.0(2) . . ?
O7 Cu1 O7 78.1(3) 2_656 . ?
O9 Cu2 O11 92.7(2) . 2_656 ?
O9 Cu2 O10 95.1(2) . . ?
O11 Cu2 O10 167.7(3) 2_656 . ?
O9 Cu2 O10 172.4(2) . 2_656 ?
O11 Cu2 O10 94.3(2) 2_656 2_656 ?
O10 Cu2 O10 78.5(2) . 2_656 ?
O13 K1 O8 110.55(19) . . ?
O13 K1 O13 78.56(17) . 5_666 ?
O8 K1 O13 81.75(17) . 5_666 ?
O13 K1 O12 163.57(17) . . ?
O8 K1 O12 60.18(18) . . ?
O13 K1 O12 86.38(16) 5_666 . ?
O13 K1 O3 89.48(17) . . ?
O8 K1 O3 73.92(17) . . ?
O13 K1 O3 147.1(2) 5_666 . ?
O12 K1 O3 99.90(15) . . ?
O13 K1 O4 121.34(16) . . ?
O8 K1 O4 100.52(16) . . ?
O13 K1 O4 156.39(19) 5_666 . ?
O12 K1 O4 74.86(16) . . ?
O3 K1 O4 52.87(16) . . ?
O15 K2 O9 94.5(13) . . ?
O15 K2 O16 78.1(15) . . ?
O9 K2 O16 158.6(6) . . ?
O15 K2 O6 130.8(13) . 2_656 ?
O9 K2 O6 91.31(17) . 2_656 ?
O16 K2 O6 79.2(5) . 2_656 ?
O15 K2 O11 144.0(14) . 2_656 ?
O9 K2 O11 57.53(16) . 2_656 ?
O16 K2 O11 136.1(6) . 2_656 ?
O6 K2 O11 76.49(17) 2_656 2_656 ?
O15 K2 O14 97.5(13) . . ?
O9 K2 O14 73.0(3) . . ?
O16 K2 O14 127.5(6) . . ?
O6 K2 O14 130.6(3) 2_656 . ?
O11 K2 O14 55.3(3) 2_656 . ?
O15 K2 O1 88.2(12) . . ?
O9 K2 O1 68.10(16) . . ?
O16 K2 O1 91.5(6) . . ?
O6 K2 O1 49.59(14) 2_656 . ?
O11 K2 O1 99.61(17) 2_656 . ?
O14 K2 O1 141.0(3) . . ?
O7 Si1 O1 110.1(3) . . ?
O7 Si1 O6 110.4(3) . 2_656 ?
O1 Si1 O6 106.7(3) . 2_656 ?
O7 Si1 C1 112.9(3) . . ?
O1 Si1 C1 108.1(2) . . ?
O6 Si1 C1 108.3(3) 2_656 . ?
O8 Si2 O2 111.9(3) . . ?
O8 Si2 O1 111.6(3) . . ?
O2 Si2 O1 107.5(3) . . ?
O8 Si2 C7 110.4(2) . . ?
O2 Si2 C7 107.5(3) . . ?
O1 Si2 C7 107.7(3) . . ?
O9 Si3 O2 113.6(3) . . ?
O9 Si3 O3 111.2(3) . . ?
O2 Si3 O3 106.1(3) . . ?
O9 Si3 C13 112.0(3) . . ?
O2 Si3 C13 110.2(3) . . ?
O3 Si3 C13 103.1(2) . . ?
O10 Si4 O3 109.5(3) . . ?
O10 Si4 O4 108.8(3) . . ?
O3 Si4 O4 106.4(3) . . ?
O10 Si4 C19 113.9(3) . . ?
O3 Si4 C19 109.9(3) . . ?
O4 Si4 C19 108.1(2) . . ?
O11 Si5 O5 111.9(3) . . ?
O11 Si5 O4 111.0(3) . . ?
O5 Si5 O4 108.0(3) . . ?
O11 Si5 C25 112.9(3) . . ?
O5 Si5 C25 105.8(3) . . ?
O4 Si5 C25 106.9(3) . . ?
O12 Si6 O5 113.0(3) . . ?
O12 Si6 O6 110.9(3) . . ?
O5 Si6 O6 106.3(3) . . ?
O12 Si6 C31A 111.9(4) . . ?
O5 Si6 C31A 108.3(5) . . ?
O6 Si6 C31A 106.2(3) . . ?
O12 Si6 C31 118.6(4) . . ?
O5 Si6 C31 100.7(3) . . ?
O6 Si6 C31 106.3(3) . . ?
Si1 O1 Si2 128.1(4) . . ?
Si1 O1 K2 92.4(2) . . ?
Si2 O1 K2 119.1(3) . . ?
Si2 O2 Si3 129.2(4) . . ?
Si4 O3 Si3 126.3(3) . . ?
Si4 O3 K1 98.6(3) . . ?
Si3 O3 K1 120.8(3) . . ?
Si4 O4 Si5 126.0(3) . . ?
Si4 O4 K1 97.4(3) . . ?
Si5 O4 K1 122.2(3) . . ?
Si5 O5 Si6 136.7(4) . . ?
Si1 O6 Si6 124.1(4) 2_656 . ?
Si1 O6 K2 106.2(3) 2_656 2_656 ?
Si6 O6 K2 118.2(3) . 2_656 ?
Si1 O7 Cu1 123.9(3) . 2_656 ?
Si1 O7 Cu1 128.4(3) . . ?
Cu1 O7 Cu1 101.9(3) 2_656 . ?
Si2 O8 Cu1 134.5(3) . . ?
Si2 O8 K1 116.4(3) . . ?
Cu1 O8 K1 99.3(2) . . ?
Si3 O9 Cu2 134.9(4) . . ?
Si3 O9 K2 118.2(3) . . ?
Cu2 O9 K2 103.2(2) . . ?
Si4 O10 Cu2 124.6(3) . . ?
Si4 O10 Cu2 126.9(3) . 2_656 ?
Cu2 O10 Cu2 101.4(2) . 2_656 ?
Si5 O11 Cu2 130.4(4) . 2_656 ?
Si5 O11 K2 109.9(3) . 2_656 ?
Cu2 O11 K2 96.4(2) 2_656 2_656 ?
Si6 O12 Cu1 133.2(3) . . ?
Si6 O12 K1 116.8(3) . . ?
Cu1 O12 K1 97.3(2) . . ?
C2 C1 C6 119.8(2) . . ?
C2 C1 Si1 121.2(5) . . ?
C6 C1 Si1 118.9(5) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.8(2) . . ?
C8 C7 Si2 121.5(4) . . ?
C12 C7 Si2 118.7(4) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 Si3 121.0(5) . . ?
C14 C13 Si3 119.1(5) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.0(2) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C24 119.9(2) . . ?
C20 C19 Si4 120.4(4) . . ?
C24 C19 Si4 119.7(4) . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.0(2) . . ?
C26 C25 Si5 118.2(5) . . ?
C30 C25 Si5 121.7(5) . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.0(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 119.9(2) . . ?
C32 C31 Si6 123.3(6) . . ?
C36 C31 Si6 116.9(6) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C36A C31A C32A 120.0(2) . . ?
C36A C31A Si6 119.2(8) . . ?
C32A C31A Si6 120.8(8) . . ?
C33A C32A C31A 120.0(2) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0(2) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0(2) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0(2) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0(2) . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C37 O13 K1 141.0(4) . . ?
C37 O13 K1 101.8(3) . 5_666 ?
K1 O13 K1 101.44(16) . 5_666 ?
C37 N1 C39 121.1(2) . . ?
C37 N1 C38 121.0(3) . . ?
C39 N1 C38 117.9(2) . . ?
O13 C37 N1 124.3(4) . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O14 K2 123.4(14) . . ?
C40 O14 H14O 104.4 . . ?
K2 O14 H14O 106.8 . . ?
O14 C40 H40A 109.5 . . ?
O14 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O14 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O15 K2 123(5) . . ?
C41 O15 H15O 103.0 . . ?
K2 O15 H15O 107.7 . . ?
O15 C41 H41A 109.5 . . ?
O15 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O15 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O16 K2 137(4) . . ?
C42A O16 K2 117(3) . . ?
C42 O16 H16O 110.6 . . ?
C42A O16 H16O 108.4 . . ?
K2 O16 H16O 110.8 . . ?
O16 C42 C43 109.9(4) . . ?
O16 C42 H42A 109.9 . . ?
C43 C42 H42A 110.0 . . ?
O16 C42 H42B 109.5 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.7 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C42A C43A 109.9(4) . . ?
O16 C42A H42C 109.3 . . ?
C43A C42A H42C 108.1 . . ?
O16 C42A H42D 109.8 . . ?
C43A C42A H42D 111.5 . . ?
H42C C42A H42D 108.2 . . ?
C42A C43A H43F 108.0 . . ?
C42A C43A H43G 109.5 . . ?
H43F C43A H43G 109.5 . . ?
C42A C43A H43D 109.5 . . ?
H43F C43A H43D 109.5 . . ?
H43G C43A H43D 111.0 . . ?
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 1.913(6) . ?
Cu1 O12 1.914(6) . ?
Cu1 O7 1.957(5) 2_656 ?
Cu1 O7 1.968(5) . ?
Cu2 O9 1.910(6) . ?
Cu2 O11 1.919(6) 2_656 ?
Cu2 O10 1.956(5) . ?
Cu2 O10 1.965(6) 2_656 ?
K1 O13 2.682(6) . ?
K1 O8 2.712(5) . ?
K1 O13 2.764(5) 5_666 ?
K1 O12 2.773(6) . ?
K1 O3 2.916(5) . ?
K1 O4 2.942(6) . ?
K2 O15 2.77(6) . ?
K2 O9 2.775(6) . ?
K2 O16 2.85(3) . ?
K2 O6 2.924(6) 2_656 ?
K2 O11 2.970(7) 2_656 ?
K2 O14 3.036(17) . ?
K2 O1 3.286(6) . ?
Si1 O7 1.602(6) . ?
Si1 O1 1.631(6) . ?
Si1 O6 1.639(6) 2_656 ?
Si1 C1 1.872(6) . ?
Si2 O8 1.569(6) . ?
Si2 O2 1.638(6) . ?
Si2 O1 1.651(5) . ?
Si2 C7 1.877(5) . ?
Si3 O9 1.576(6) . ?
Si3 O2 1.644(6) . ?
Si3 O3 1.652(6) . ?
Si3 C13 1.852(6) . ?
Si4 O10 1.605(5) . ?
Si4 O3 1.626(6) . ?
Si4 O4 1.631(6) . ?
Si4 C19 1.877(6) . ?
Si5 O11 1.594(5) . ?
Si5 O5 1.626(6) . ?
Si5 O4 1.633(6) . ?
Si5 C25 1.850(5) . ?
Si6 O12 1.592(7) . ?
Si6 O5 1.640(6) . ?
Si6 O6 1.649(6) . ?
Si6 C31A 1.817(9) . ?
Si6 C31 1.912(8) . ?
C1 C2 1.394(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C12 1.395(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C36A 1.395(3) . ?
C31A C32A 1.396(3) . ?
C32A C33A 1.395(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.395(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.396(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.395(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
O13 C37 1.229(3) . ?
N1 C37 1.334(2) . ?
N1 C39 1.453(3) . ?
N1 C38 1.453(2) . ?
C37 H37 0.9500 . ?
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 1.428(5) . ?
O14 H14O 0.9000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O15 C41 1.431(5) . ?
O15 H15O 0.8999 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O16 C42 1.430(5) . ?
O16 C42A 1.431(5) . ?
O16 H16O 0.9000 . ?
C42 C43 1.525(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9599 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42A C43A 1.525(3) . ?
C42A H42C 0.9600 . ?
C42A H42D 0.9600 . ?
C43A H43F 0.9800 . ?
C43A H43G 0.9800 . ?
C43A H43D 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 30.3(5) . . . . ?
O6 Si1 O1 Si2 150.1(4) 2_656 . . . ?
C1 Si1 O1 Si2 -93.5(5) . . . . ?
O7 Si1 O1 K2 -100.3(3) . . . . ?
O6 Si1 O1 K2 19.5(3) 2_656 . . . ?
C1 Si1 O1 K2 135.9(3) . . . . ?
O8 Si2 O1 Si1 -2.9(6) . . . . ?
O2 Si2 O1 Si1 -126.0(4) . . . . ?
C7 Si2 O1 Si1 118.4(4) . . . . ?
O8 Si2 O1 K2 116.9(3) . . . . ?
O2 Si2 O1 K2 -6.2(4) . . . . ?
C7 Si2 O1 K2 -121.8(3) . . . . ?
O8 Si2 O2 Si3 -51.1(5) . . . . ?
O1 Si2 O2 Si3 71.8(5) . . . . ?
C7 Si2 O2 Si3 -172.5(4) . . . . ?
O9 Si3 O2 Si2 -48.3(6) . . . . ?
O3 Si3 O2 Si2 74.1(5) . . . . ?
C13 Si3 O2 Si2 -174.9(4) . . . . ?
O10 Si4 O3 Si3 41.8(5) . . . . ?
O4 Si4 O3 Si3 159.2(4) . . . . ?
C19 Si4 O3 Si3 -84.0(4) . . . . ?
O10 Si4 O3 K1 -97.1(3) . . . . ?
O4 Si4 O3 K1 20.3(3) . . . . ?
C19 Si4 O3 K1 137.08(16) . . . . ?
O9 Si3 O3 Si4 -12.8(5) . . . . ?
O2 Si3 O3 Si4 -136.8(4) . . . . ?
C13 Si3 O3 Si4 107.4(4) . . . . ?
O9 Si3 O3 K1 118.0(3) . . . . ?
O2 Si3 O3 K1 -6.0(4) . . . . ?
C13 Si3 O3 K1 -121.8(3) . . . . ?
O10 Si4 O4 Si5 -41.7(5) . . . . ?
O3 Si4 O4 Si5 -159.6(4) . . . . ?
C19 Si4 O4 Si5 82.4(5) . . . . ?
O10 Si4 O4 K1 97.8(3) . . . . ?
O3 Si4 O4 K1 -20.1(3) . . . . ?
C19 Si4 O4 K1 -138.1(3) . . . . ?
O11 Si5 O4 Si4 5.5(5) . . . . ?
O5 Si5 O4 Si4 128.6(4) . . . . ?
C25 Si5 O4 Si4 -117.9(4) . . . . ?
O11 Si5 O4 K1 -124.9(3) . . . . ?
O5 Si5 O4 K1 -1.8(4) . . . . ?
C25 Si5 O4 K1 111.7(3) . . . . ?
O11 Si5 O5 Si6 59.2(7) . . . . ?
O4 Si5 O5 Si6 -63.3(6) . . . . ?
C25 Si5 O5 Si6 -177.5(5) . . . . ?
O12 Si6 O5 Si5 44.2(7) . . . . ?
O6 Si6 O5 Si5 -77.5(6) . . . . ?
C31A Si6 O5 Si5 168.7(5) . . . . ?
C31 Si6 O5 Si5 171.8(6) . . . . ?
O12 Si6 O6 Si1 10.5(5) . . . 2_656 ?
O5 Si6 O6 Si1 133.6(4) . . . 2_656 ?
C31A Si6 O6 Si1 -111.2(6) . . . 2_656 ?
C31 Si6 O6 Si1 -119.7(4) . . . 2_656 ?
O12 Si6 O6 K2 -127.6(3) . . . 2_656 ?
O5 Si6 O6 K2 -4.5(4) . . . 2_656 ?
C31A Si6 O6 K2 110.7(5) . . . 2_656 ?
C31 Si6 O6 K2 102.2(4) . . . 2_656 ?
O1 Si1 O7 Cu1 169.8(4) . . . 2_656 ?
O6 Si1 O7 Cu1 52.2(5) 2_656 . . 2_656 ?
C1 Si1 O7 Cu1 -69.2(4) . . . 2_656 ?
O1 Si1 O7 Cu1 -42.1(5) . . . . ?
O6 Si1 O7 Cu1 -159.7(4) 2_656 . . . ?
C1 Si1 O7 Cu1 78.9(4) . . . . ?
O2 Si2 O8 Cu1 99.7(5) . . . . ?
O1 Si2 O8 Cu1 -20.7(6) . . . . ?
C7 Si2 O8 Cu1 -140.5(4) . . . . ?
O2 Si2 O8 K1 -38.2(4) . . . . ?
O1 Si2 O8 K1 -158.7(3) . . . . ?
C7 Si2 O8 K1 81.5(4) . . . . ?
O2 Si3 O9 Cu2 107.7(5) . . . . ?
O3 Si3 O9 Cu2 -11.9(6) . . . . ?
C13 Si3 O9 Cu2 -126.7(4) . . . . ?
O2 Si3 O9 K2 -46.5(4) . . . . ?
O3 Si3 O9 K2 -166.1(3) . . . . ?
C13 Si3 O9 K2 79.2(3) . . . . ?
O3 Si4 O10 Cu2 -52.0(5) . . . . ?
O4 Si4 O10 Cu2 -167.9(4) . . . . ?
C19 Si4 O10 Cu2 71.5(4) . . . . ?
O3 Si4 O10 Cu2 163.0(4) . . . 2_656 ?
O4 Si4 O10 Cu2 47.1(5) . . . 2_656 ?
C19 Si4 O10 Cu2 -73.5(5) . . . 2_656 ?
O5 Si5 O11 Cu2 -86.1(5) . . . 2_656 ?
O4 Si5 O11 Cu2 34.6(6) . . . 2_656 ?
C25 Si5 O11 Cu2 154.6(4) . . . 2_656 ?
O5 Si5 O11 K2 31.4(4) . . . 2_656 ?
O4 Si5 O11 K2 152.2(3) . . . 2_656 ?
C25 Si5 O11 K2 -87.8(4) . . . 2_656 ?
O5 Si6 O12 Cu1 -94.4(5) . . . . ?
O6 Si6 O12 Cu1 24.7(6) . . . . ?
C31A Si6 O12 Cu1 143.1(5) . . . . ?
C31 Si6 O12 Cu1 148.1(4) . . . . ?
O5 Si6 O12 K1 37.7(4) . . . . ?
O6 Si6 O12 K1 156.8(3) . . . . ?
C31A Si6 O12 K1 -84.9(4) . . . . ?
C31 Si6 O12 K1 -79.8(3) . . . . ?
O7 Si1 C1 C2 148.8(4) . . . . ?
O1 Si1 C1 C2 -89.1(5) . . . . ?
O6 Si1 C1 C2 26.2(4) 2_656 . . . ?
O7 Si1 C1 C6 -31.2(4) . . . . ?
O1 Si1 C1 C6 90.9(5) . . . . ?
O6 Si1 C1 C6 -153.8(5) 2_656 . . . ?
O8 Si2 C7 C8 -99.6(3) . . . . ?
O2 Si2 C7 C8 22.8(3) . . . . ?
O1 Si2 C7 C8 138.3(3) . . . . ?
O8 Si2 C7 C12 80.4(3) . . . . ?
O2 Si2 C7 C12 -157.2(3) . . . . ?
O1 Si2 C7 C12 -41.7(3) . . . . ?
O9 Si3 C13 C18 -170.3(4) . . . . ?
O2 Si3 C13 C18 -42.8(4) . . . . ?
O3 Si3 C13 C18 70.0(4) . . . . ?
O9 Si3 C13 C14 9.6(4) . . . . ?
O2 Si3 C13 C14 137.1(4) . . . . ?
O3 Si3 C13 C14 -110.0(4) . . . . ?
O10 Si4 C19 C20 38.3(4) . . . . ?
O3 Si4 C19 C20 161.6(4) . . . . ?
O4 Si4 C19 C20 -82.7(4) . . . . ?
O10 Si4 C19 C24 -141.6(4) . . . . ?
O3 Si4 C19 C24 -18.4(4) . . . . ?
O4 Si4 C19 C24 97.3(4) . . . . ?
O11 Si5 C25 C26 95.4(4) . . . . ?
O5 Si5 C25 C26 -27.3(4) . . . . ?
O4 Si5 C25 C26 -142.3(3) . . . . ?
O11 Si5 C25 C30 -84.6(4) . . . . ?
O5 Si5 C25 C30 152.7(4) . . . . ?
O4 Si5 C25 C30 37.7(4) . . . . ?
O12 Si6 C31A C36A 138.5(7) . . . . ?
O5 Si6 C31A C36A 13.4(7) . . . . ?
O6 Si6 C31A C36A -100.4(7) . . . . ?
O12 Si6 C31A C32A -41.5(7) . . . . ?
O5 Si6 C31A C32A -166.6(7) . . . . ?
O6 Si6 C31A C32A 79.6(7) . . . . ?
K1 O13 C37 N1 -38.4(6) . . . . ?
K1 O13 C37 N1 -163.9(4) 5_666 . . . ?
