#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:06:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572451.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_1572451
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         'C42 H45 Cu2 K2 N O14 Si6'
_chemical_formula_sum            'C42 H45 Cu2 K2 N O14 Si6'
_chemical_formula_weight         1161.63
_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                 99.0014(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.83614(11)
_cell_length_b                   12.82684(4)
_cell_length_c                   25.03897(9)
_cell_measurement_reflns_used    139819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.48
_cell_measurement_theta_min      2.85
_cell_volume                     9781.70(6)
_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 0.995
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            222459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.819
_diffrn_reflns_theta_min         2.902
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10393
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0380
_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)+(0.0655P)²+21.404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9781
_reflns_number_total             10393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572451
_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   0.478
_shelx_estimated_absorpt_t_max   0.741
_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 0.54823(2) 0.78871(2) 0.24514(2) 0.01884(8) Uani 1 1 d . . . . .
Cu2 Cu 0.51140(2) 0.48790(2) 0.31153(2) 0.01885(8) Uani 1 1 d . . . . .
K1 K 0.65407(2) 0.68547(4) 0.24266(2) 0.02825(11) Uani 1 1 d . . . . .
K2 K 0.53602(2) 0.61077(4) 0.44812(2) 0.02787(11) Uani 1 1 d . . . . .
Si1 Si 0.61317(2) 0.52561(4) 0.35412(2) 0.02023(12) Uani 1 1 d . . . . .
Si2 Si 0.61202(2) 0.76610(5) 0.35824(2) 0.02083(12) Uani 1 1 d . . . . .
Si3 Si 0.52073(2) 0.82882(4) 0.36254(2) 0.01980(12) Uani 1 1 d . . . . .
Si4 Si 0.43264(2) 0.75443(4) 0.37622(2) 0.02007(12) Uani 1 1 d . . . . .
Si5 Si 0.42865(2) 0.51696(4) 0.37375(2) 0.01941(12) Uani 1 1 d . . . . .
Si6 Si 0.41053(2) 0.45529(5) 0.25848(2) 0.01996(12) Uani 1 1 d . . . . .
O1 O 0.62741(5) 0.64551(13) 0.36948(6) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.56891(5) 0.78363(11) 0.38899(6) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.48570(5) 0.77517(12) 0.39700(6) 0.0220(3) Uani 1 1 d . . . . .
O4 O 0.42337(5) 0.63539(12) 0.39574(6) 0.0236(3) Uani 1 1 d . . . . .
O5 O 0.39779(5) 0.50705(12) 0.31375(6) 0.0217(3) Uani 1 1 d . . . . .
O6 O 0.62202(5) 0.50969(12) 0.29130(6) 0.0225(3) Uani 1 1 d . . . . .
O7 O 0.56421(5) 0.49981(13) 0.36125(6) 0.0267(3) Uani 1 1 d . . . . .
O8 O 0.60078(5) 0.79407(13) 0.29596(6) 0.0259(3) Uani 1 1 d . . . . .
O9 O 0.50954(5) 0.79540(12) 0.30027(6) 0.0213(3) Uani 1 1 d . . . . .
O10 O 0.41957(5) 0.77031(13) 0.31305(6) 0.0244(3) Uani 1 1 d . . . . .
O11 O 0.47819(5) 0.48458(12) 0.37062(6) 0.0240(3) Uani 1 1 d . . . . .
O12 O 0.46066(5) 0.48193(12) 0.25428(6) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.65828(11) 0.4584(2) 0.40105(8) 0.0316(17) Uani 0.5 1 d D . P A 1
C2 C 0.70115(12) 0.4961(2) 0.40473(13) 0.0298(12) Uani 0.5 1 d D . P A 1
H2 H 0.7072 0.5546 0.3838 0.036 Uiso 0.5 1 calc R U P A 1
C3 C 0.73508(10) 0.4477(3) 0.43919(15) 0.0340(10) Uani 0.5 1 d D . P A 1
H3 H 0.7642 0.4733 0.4417 0.041 Uiso 0.5 1 calc R U P A 1
C4 C 0.72632(12) 0.3620(3) 0.46991(13) 0.0395(15) Uani 0.5 1 d D . P A 1
H4 H 0.7495 0.3292 0.4934 0.047 Uiso 0.5 1 calc R U P A 1
C5 C 0.68363(14) 0.3240(3) 0.46643(15) 0.0340(13) Uani 0.5 1 d D . P A 1
H5 H 0.6777 0.2655 0.4874 0.041 Uiso 0.5 1 calc R U P A 1
C6 C 0.64957(11) 0.3725(3) 0.43186(14) 0.0283(11) Uani 0.5 1 d D . P A 1
H6 H 0.6204 0.3468 0.4293 0.034 Uiso 0.5 1 calc R U P A 1
C1A C 0.64841(12) 0.4383(2) 0.40199(8) 0.0237(14) Uani 0.5 1 d D . P A 2
C2A C 0.69377(12) 0.4527(3) 0.41296(14) 0.0268(11) Uani 0.5 1 d D . P A 2
H2A H 0.7071 0.5077 0.3959 0.032 Uiso 0.5 1 calc R U P A 2
C3A C 0.71950(11) 0.3864(3) 0.44898(15) 0.0367(14) Uani 0.5 1 d D . P A 2
H3A H 0.7504 0.3962 0.4565 0.044 Uiso 0.5 1 calc R U P A 2
C4A C 0.70003(15) 0.3056(3) 0.47406(14) 0.049(2) Uani 0.5 1 d D . P A 2
H4A H 0.7177 0.2605 0.4986 0.059 Uiso 0.5 1 calc R U P A 2
C5A C 0.65474(15) 0.2910(3) 0.46318(17) 0.0544(17) Uani 0.5 1 d D . P A 2
H5A H 0.6415 0.2360 0.4803 0.065 Uiso 0.5 1 calc R U P A 2
C6A C 0.62895(12) 0.3573(3) 0.42717(16) 0.0349(13) Uani 0.5 1 d D . P A 2
H6A H 0.5981 0.3474 0.4197 0.042 Uiso 0.5 1 calc R U P A 2
C7 C 0.66018(7) 0.84385(19) 0.39072(8) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.66117(9) 0.9520(2) 0.38669(10) 0.0345(5) Uani 1 1 d . . . . .
H8 H 0.6360 0.9881 0.3692 0.041 Uiso 1 1 calc R U . . .
C9 C 0.69879(11) 1.0084(2) 0.40798(12) 0.0462(7) Uani 1 1 d . . . . .
H9 H 0.6990 1.0822 0.4050 0.055 Uiso 1 1 calc R U . . .
C10 C 0.73565(10) 0.9565(3) 0.43328(11) 0.0490(8) Uani 1 1 d . . . . .
H10 H 0.7612 0.9950 0.4476 0.059 Uiso 1 1 calc R U . . .
C11 C 0.73571(9) 0.8499(3) 0.43795(11) 0.0434(7) Uani 1 1 d . . . . .
H11 H 0.7611 0.8146 0.4556 0.052 Uiso 1 1 calc R U . . .
C12 C 0.69821(8) 0.7934(2) 0.41659(9) 0.0327(5) Uani 1 1 d . . . . .
H12 H 0.6984 0.7196 0.4196 0.039 Uiso 1 1 calc R U . . .
C13 C 0.52039(8) 0.97253(18) 0.37082(9) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.50269(10) 1.0213(2) 0.41288(10) 0.0363(5) Uani 1 1 d . . . . .
H14 H 0.4892 0.9803 0.4373 0.044 Uiso 1 1 calc R U . . .
C15 C 0.50481(11) 1.1292(2) 0.41910(11) 0.0441(7) Uani 1 1 d . . . . .
H15 H 0.4926 1.1614 0.4475 0.053 Uiso 1 1 calc R U . . .
C16 C 0.52470(10) 1.1900(2) 0.38386(12) 0.0426(6) Uani 1 1 d . . . . .
H16 H 0.5261 1.2636 0.3882 0.051 Uiso 1 1 calc R U . . .
C17 C 0.54243(10) 1.1432(2) 0.34238(12) 0.0399(6) Uani 1 1 d . . . . .
H17 H 0.5563 1.1845 0.3184 0.048 Uiso 1 1 calc R U . . .
C18 C 0.53993(9) 1.03582(19) 0.33586(10) 0.0337(5) Uani 1 1 d . . . . .
H18 H 0.5518 1.0046 0.3069 0.040 Uiso 1 1 calc R U . . .
C19 C 0.40243(3) 0.84789(9) 0.41475(4) 0.0242(4) Uani 1 1 d D . . . .
C20 C 0.40472(11) 0.8378(2) 0.47102(10) 0.0408(17) Uani 0.5 1 d D . P B 1
H20 H 0.4217 0.7834 0.4897 0.049 Uiso 0.5 1 calc R U P B 1
C21 C 0.38226(12) 0.9073(3) 0.49952(10) 0.0394(15) Uani 0.5 1 d D . P B 1
H21 H 0.3839 0.9001 0.5376 0.047 Uiso 0.5 1 calc R U P B 1
C20A C 0.41872(9) 0.8725(3) 0.46869(11) 0.0416(16) Uani 0.5 1 d D . P B 2
H20A H 0.4453 0.8416 0.4859 0.050 Uiso 0.5 1 calc R U P B 2
C21A C 0.39623(10) 0.9420(3) 0.49724(11) 0.0394(15) Uani 0.5 1 d D . P B 2
H21A H 0.4075 0.9582 0.5338 0.047 Uiso 0.5 1 calc R U P B 2
C22 C 0.35727(6) 0.98760(14) 0.47236(7) 0.0328(5) Uani 1 1 d D . . . .
H22 H 0.3419 1.0351 0.4918 0.039 Uiso 1 1 calc R U . B 1
C23 C 0.35506(12) 0.9973(2) 0.41656(11) 0.0371(14) Uani 0.5 1 d D . P B 1
H23 H 0.3381 1.0517 0.3978 0.044 Uiso 0.5 1 calc R U P B 1
C24 C 0.37755(11) 0.9277(2) 0.38813(10) 0.0302(12) Uani 0.5 1 d D . P B 1
H24 H 0.3758 0.9350 0.3501 0.036 Uiso 0.5 1 calc R U P B 1
C23A C 0.34088(10) 0.9634(3) 0.41862(11) 0.0403(15) Uani 0.5 1 d D . P B 2
H23A H 0.3143 0.9943 0.4015 0.048 Uiso 0.5 1 calc R U P B 2
C24A C 0.36343(9) 0.8939(2) 0.39011(10) 0.0294(12) Uani 0.5 1 d D . P B 2
H24A H 0.3521 0.8778 0.3535 0.035 Uiso 0.5 1 calc R U P B 2
C25 C 0.40551(7) 0.42827(17) 0.42110(8) 0.0227(4) Uani 1 1 d . . . . .
C26 C 0.41749(8) 0.32290(19) 0.42341(9) 0.0276(4) Uani 1 1 d . . . . .
H26 H 0.4379 0.2988 0.4015 0.033 Uiso 1 1 calc R U . . .
C27 C 0.40031(8) 0.2524(2) 0.45682(9) 0.0319(5) Uani 1 1 d . . . . .
H27 H 0.4091 0.1814 0.4578 0.038 Uiso 1 1 calc R U . . .
C28 C 0.37021(8) 0.2867(2) 0.48877(9) 0.0318(5) Uani 1 1 d . . . . .
H28 H 0.3581 0.2389 0.5114 0.038 Uiso 1 1 calc R U . . .
C29 C 0.35787(7) 0.3908(2) 0.48769(9) 0.0294(5) Uani 1 1 d . . . . .
H29 H 0.3374 0.4142 0.5098 0.035 Uiso 1 1 calc R U . . .
C30 C 0.37536(7) 0.46134(19) 0.45428(8) 0.0258(4) Uani 1 1 d . . . . .
H30 H 0.3668 0.5325 0.4540 0.031 Uiso 1 1 calc R U . . .
C31 C 0.40006(8) 0.31235(18) 0.25691(9) 0.0272(4) Uani 1 1 d . . . . .
C32 C 0.42874(9) 0.24498(19) 0.28913(10) 0.0330(5) Uani 1 1 d . . . . .
H32 H 0.4540 0.2730 0.3111 0.040 Uiso 1 1 calc R U . . .
C33 C 0.42128(10) 0.1377(2) 0.28985(11) 0.0399(6) Uani 1 1 d . . . . .
H33 H 0.4410 0.0937 0.3126 0.048 Uiso 1 1 calc R U . . .
C34 C 0.38525(11) 0.0958(2) 0.25747(12) 0.0437(6) Uani 1 1 d . . . . .
H34 H 0.3801 0.0228 0.2578 0.052 Uiso 1 1 calc R U . . .
C35 C 0.35642(10) 0.1603(2) 0.22435(11) 0.0427(6) Uani 1 1 d . . . . .
H35 H 0.3318 0.1313 0.2017 0.051 Uiso 1 1 calc R U . . .
C36 C 0.36366(9) 0.2679(2) 0.22436(10) 0.0334(5) Uani 1 1 d . . . . .
H36 H 0.3436 0.3116 0.2020 0.040 Uiso 1 1 calc R U . . .
O13 O 0.71448(6) 0.79083(15) 0.19681(8) 0.0419(4) Uani 1 1 d D . . . .
C37 C 0.72737(13) 0.7523(3) 0.14763(16) 0.0795(14) Uani 1 1 d D . . . .
H37A H 0.7592 0.7370 0.1534 0.095 Uiso 1 1 calc R U . . .
H37B H 0.7211 0.8051 0.1186 0.095 Uiso 1 1 calc R U . . .
C38 C 0.70140(10) 0.6539(3) 0.13186(15) 0.0567(8) Uani 1 1 d D . . . .
H38A H 0.7078 0.6022 0.1608 0.085 Uiso 1 1 calc R U . . .
H38B H 0.7096 0.6257 0.0985 0.085 Uiso 1 1 calc R U . . .
H38C H 0.6700 0.6700 0.1261 0.085 Uiso 1 1 calc R U . . .
C39 C 0.73723(15) 0.8862(3) 0.21408(17) 0.0814(14) Uani 1 1 d D . . . .
H39A H 0.7324 0.9386 0.1847 0.098 Uiso 1 1 calc R U . . .
H39B H 0.7692 0.8730 0.2233 0.098 Uiso 1 1 calc R U . . .
C40 C 0.71936(12) 0.9258(3) 0.26323(14) 0.0605(9) Uani 1 1 d D . . . .
H40A H 0.7253 0.8745 0.2925 0.091 Uiso 1 1 calc R U . . .
H40B H 0.6876 0.9366 0.2540 0.091 Uiso 1 1 calc R U . . .
H40C H 0.7336 0.9920 0.2751 0.091 Uiso 1 1 calc R U . . .
N1 N 0.74208(9) 0.6502(3) 0.30808(12) 0.0588(7) Uani 1 1 d . . . . .
C41 C 0.77347(10) 0.6945(3) 0.32478(12) 0.0567(9) Uani 1 1 d . . . . .
C42 C 0.81293(12) 0.7523(5) 0.34570(15) 0.0814(15) Uani 1 1 d . . . . .
H42A H 0.8170 0.7523 0.3853 0.122 Uiso 1 1 calc R U . . .
H42B H 0.8101 0.8242 0.3324 0.122 Uiso 1 1 calc R U . . .
H42C H 0.8383 0.7193 0.3335 0.122 Uiso 1 1 calc R U . . .
O14 O 0.51854(6) 0.40146(14) 0.47052(7) 0.0362(4) Uani 1 1 d . . . . .
H14A H 0.5425 0.3697 0.4811 0.054 Uiso 1 1 d R U . . .
H14B H 0.5059 0.3719 0.4419 0.054 Uiso 1 1 d 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cu1 O10 91.42(6) . 2_655 ?
O8 Cu1 O9 172.07(6) . 2_655 ?
O10 Cu1 O9 95.57(6) 2_655 2_655 ?
O8 Cu1 O9 94.37(6) . . ?
O10 Cu1 O9 172.73(6) 2_655 . ?
O9 Cu1 O9 78.97(6) 2_655 . ?
O7 Cu2 O11 90.15(6) . . ?
O7 Cu2 O12 173.62(6) . . ?
O11 Cu2 O12 95.84(6) . . ?
O7 Cu2 O12 96.27(6) . 2_655 ?
O11 Cu2 O12 172.92(6) . 2_655 ?
O12 Cu2 O12 77.88(7) . 2_655 ?
O8 K1 O13 118.15(6) . . ?
O8 K1 O10 60.91(5) . 2_655 ?
O13 K1 O10 99.15(6) . 2_655 ?
O8 K1 O6 85.20(5) . . ?
O13 K1 O6 153.86(6) . . ?
O10 K1 O6 102.86(5) 2_655 . ?
O8 K1 N1 112.59(7) . . ?
O13 K1 N1 71.31(8) . . ?
O10 K1 N1 164.97(8) 2_655 . ?
O6 K1 N1 89.53(7) . . ?
O8 K1 O5 107.94(5) . 2_655 ?
O13 K1 O5 122.13(5) . 2_655 ?
O10 K1 O5 73.88(5) 2_655 2_655 ?
O6 K1 O5 52.98(4) . 2_655 ?
N1 K1 O5 120.91(7) . 2_655 ?
O8 K1 C38 149.19(7) . . ?
O13 K1 C38 44.79(6) . . ?
O10 K1 C38 93.49(7) 2_655 . ?
O6 K1 C38 119.25(7) . . ?
N1 K1 C38 87.69(8) . . ?
O5 K1 C38 77.78(6) 2_655 . ?
O3 K2 O14 134.34(5) . . ?
O3 K2 O14 91.22(5) . 5_666 ?
O14 K2 O14 69.56(6) . 5_666 ?
O3 K2 O7 103.91(5) . . ?
O14 K2 O7 76.47(5) . . ?
O14 K2 O7 143.69(5) 5_666 . ?
O3 K2 O11 82.90(4) . . ?
O14 K2 O11 59.06(5) . . ?
O14 K2 O11 94.44(5) 5_666 . ?
O7 K2 O11 56.04(4) . . ?
O3 K2 O2 53.98(4) . . ?
O14 K2 O2 156.13(5) . . ?
O14 K2 O2 133.92(5) 5_666 . ?
O7 K2 O2 79.71(4) . . ?
O11 K2 O2 107.92(4) . . ?
O3 K2 C27 98.74(6) . 5_666 ?
O14 K2 C27 118.00(6) . 5_666 ?
O14 K2 C27 82.30(6) 5_666 5_666 ?
O7 K2 C27 126.30(6) . 5_666 ?
O11 K2 C27 176.36(5) . 5_666 ?
O2 K2 C27 75.60(5) . 5_666 ?
O3 K2 C28 107.22(6) . 5_666 ?
O14 K2 C28 117.41(6) . 5_666 ?
O14 K2 C28 104.38(6) 5_666 5_666 ?
O7 K2 C28 102.31(6) . 5_666 ?
O11 K2 C28 158.20(6) . 5_666 ?
O2 K2 C28 66.37(5) . 5_666 ?
C27 K2 C28 24.00(6) 5_666 5_666 ?
O3 K2 C29 129.82(6) . 5_666 ?
O14 K2 C29 95.75(6) . 5_666 ?
O14 K2 C29 107.07(5) 5_666 5_666 ?
O7 K2 C29 88.40(5) . 5_666 ?
O11 K2 C29 138.82(5) . 5_666 ?
O2 K2 C29 81.97(5) . 5_666 ?
C27 K2 C29 41.69(6) 5_666 5_666 ?
C28 K2 C29 23.68(6) 5_666 5_666 ?
O3 K2 C26 111.28(5) . 5_666 ?
O14 K2 C26 96.62(5) . 5_666 ?
O14 K2 C26 63.08(5) 5_666 5_666 ?
O7 K2 C26 135.26(5) . 5_666 ?
O11 K2 C26 152.66(5) . 5_666 ?
O2 K2 C26 99.18(5) . 5_666 ?
C27 K2 C26 23.73(6) 5_666 5_666 ?
C28 K2 C26 41.60(5) 5_666 5_666 ?
C29 K2 C26 47.79(5) 5_666 5_666 ?
O3 K2 C30 146.55(5) . 5_666 ?
O14 K2 C30 76.18(5) . 5_666 ?
O14 K2 C30 88.28(5) 5_666 5_666 ?
O7 K2 C30 95.93(5) . 5_666 ?
O11 K2 C30 130.49(5) . 5_666 ?
O2 K2 C30 105.00(5) . 5_666 ?
C27 K2 C30 48.07(6) 5_666 5_666 ?
C28 K2 C30 41.31(6) 5_666 5_666 ?
C29 K2 C30 23.30(5) 5_666 5_666 ?
C26 K2 C30 40.59(5) 5_666 5_666 ?
O7 Si1 O1 113.42(9) . . ?
O7 Si1 O6 112.62(8) . . ?
O1 Si1 O6 105.25(8) . . ?
O7 Si1 C1A 105.83(14) . . ?
O1 Si1 C1A 107.90(11) . . ?
O6 Si1 C1A 111.86(8) . . ?
O7 Si1 C1 117.29(13) . . ?
O1 Si1 C1 98.00(11) . . ?
O6 Si1 C1 108.77(8) . . ?
O8 Si2 O1 113.44(9) . . ?
O8 Si2 O2 111.09(8) . . ?
O1 Si2 O2 106.41(8) . . ?
O8 Si2 C7 110.14(9) . . ?
O1 Si2 C7 103.98(10) . . ?
O2 Si2 C7 111.55(9) . . ?
O9 Si3 O2 110.07(8) . . ?
O9 Si3 O3 109.96(8) . . ?
O2 Si3 O3 105.69(8) . . ?
O9 Si3 C13 111.75(9) . . ?
O2 Si3 C13 109.12(9) . . ?
O3 Si3 C13 110.07(9) . . ?
O10 Si4 O4 112.84(8) . . ?
O10 Si4 O3 112.17(8) . . ?
O4 Si4 O3 105.36(8) . . ?
O10 Si4 C19 111.24(7) . . ?
O4 Si4 C19 108.52(6) . . ?
O3 Si4 C19 106.32(6) . . ?
O11 Si5 O4 113.90(8) . . ?
O11 Si5 O5 110.76(8) . . ?
O4 Si5 O5 107.74(8) . . ?
O11 Si5 C25 109.69(9) . . ?
O4 Si5 C25 106.57(9) . . ?
O5 Si5 C25 107.94(9) . . ?
O12 Si6 O6 110.09(8) . 2_655 ?
O12 Si6 O5 109.31(8) . . ?
O6 Si6 O5 105.80(8) 2_655 . ?
O12 Si6 C31 112.00(10) . . ?
O6 Si6 C31 108.75(9) 2_655 . ?
O5 Si6 C31 110.71(9) . . ?
Si1 O1 Si2 142.66(10) . . ?
Si3 O2 Si2 127.27(9) . . ?
Si3 O2 K2 96.22(6) . . ?
Si2 O2 K2 119.94(7) . . ?
Si3 O3 Si4 127.02(9) . . ?
Si3 O3 K2 101.13(7) . . ?
Si4 O3 K2 118.07(7) . . ?
Si5 O4 Si4 137.20(10) . . ?
Si6 O5 Si5 128.27(9) . . ?
Si6 O5 K1 95.26(6) . 2_655 ?
Si5 O5 K1 123.74(7) . 2_655 ?
Si6 O6 Si1 127.43(10) 2_655 . ?
Si6 O6 K1 103.17(7) 2_655 . ?
Si1 O6 K1 115.78(8) . . ?
Si1 O7 Cu2 132.81(9) . . ?
Si1 O7 K2 113.10(8) . . ?
Cu2 O7 K2 102.05(6) . . ?
Si2 O8 Cu1 133.12(9) . . ?
Si2 O8 K1 108.50(8) . . ?
Cu1 O8 K1 100.02(6) . . ?
Si3 O9 Cu1 127.90(8) . 2_655 ?
Si3 O9 Cu1 129.37(9) . . ?
Cu1 O9 Cu1 100.81(6) 2_655 . ?
Si4 O10 Cu1 134.38(9) . 2_655 ?
Si4 O10 K1 121.76(8) . 2_655 ?
Cu1 O10 K1 98.73(6) 2_655 2_655 ?
Si5 O11 Cu2 131.26(9) . . ?
Si5 O11 K2 108.27(7) . . ?
Cu2 O11 K2 98.95(6) . . ?
Si6 O12 Cu2 129.12(8) . . ?
Si6 O12 Cu2 127.85(8) . 2_655 ?
Cu2 O12 Cu2 101.94(7) . 2_655 ?
C6 C1 C2 119.9(2) . . ?
C6 C1 Si1 121.3(2) . . ?
C2 C1 Si1 118.8(2) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2A C1A C6A 119.8(2) . . ?
C2A C1A Si1 120.9(2) . . ?
C6A C1A Si1 119.3(3) . . ?
C3A C2A C1A 119.9(2) . . ?
C3A C2A H2A 120.1 . . ?
C1A C2A H2A 120.1 . . ?
C2A C3A C4A 120.2(2) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 120.0(2) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 119.8(2) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C1A 120.2(2) . . ?
C5A C6A H6A 119.9 . . ?
C1A C6A H6A 119.9 . . ?
C8 C7 C12 117.8(2) . . ?
C8 C7 Si2 121.75(19) . . ?
C12 C7 Si2 120.31(19) . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 Si3 119.77(18) . . ?
C14 C13 Si3 122.37(19) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24A C19 C20A 119.05(16) . . ?
C24 C19 C20 119.14(15) . . ?
C24 C19 Si4 120.46(11) . . ?
C24A C19 Si4 120.44(11) . . ?
C20A C19 Si4 120.51(11) . . ?
C20 C19 Si4 120.40(11) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21A C20A C19 120.4(2) . . ?
C21A C20A H20A 119.8 . . ?
C19 C20A H20A 119.8 . . ?
C22 C21A C20A 120.2(2) . . ?
C22 C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22 C23A 119.62(16) . . ?
C23 C22 C21 119.39(16) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C19 C24 C23 120.7(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24A C23A C22 120.1(2) . . ?
C24A C23A H23A 119.9 . . ?
C22 C23A H23A 119.9 . . ?
C23A C24A C19 120.6(2) . . ?
C23A C24A H24A 119.7 . . ?
C19 C24A H24A 119.7 . . ?
C26 C25 C30 117.5(2) . . ?
C26 C25 Si5 119.39(16) . . ?
C30 C25 Si5 123.10(17) . . ?
C26 C25 K2 74.38(12) . 5_666 ?
C30 C25 K2 77.47(12) . 5_666 ?
Si5 C25 K2 119.18(9) . 5_666 ?
C27 C26 C25 121.9(2) . . ?
C27 C26 K2 74.86(13) . 5_666 ?
C25 C26 K2 82.39(13) . 5_666 ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
K2 C26 H26 113.9 5_666 . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 K2 78.12(14) . 5_666 ?
C26 C27 K2 81.40(14) . 5_666 ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
K2 C27 H27 110.7 5_666 . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 K2 81.08(14) . 5_666 ?
C27 C28 K2 77.88(14) . 5_666 ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
K2 C28 H28 111.4 5_666 . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 K2 75.24(14) . 5_666 ?
C30 C29 K2 81.62(13) . 5_666 ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
K2 C29 H29 113.7 5_666 . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 K2 75.08(13) . 5_666 ?
C25 C30 K2 79.41(12) . 5_666 ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
K2 C30 H30 116.5 5_666 . ?
C32 C31 C36 117.4(2) . . ?
C32 C31 Si6 120.30(18) . . ?
C36 C31 Si6 122.25(19) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C37 O13 C39 111.2(2) . . ?
C37 O13 K1 119.57(16) . . ?
C39 O13 K1 129.26(16) . . ?
O13 C37 C38 107.7(2) . . ?
O13 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O13 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 K1 87.96(16) . . ?
C37 C38 H38A 109.5 . . ?
K1 C38 H38A 62.2 . . ?
C37 C38 H38B 109.5 . . ?
K1 C38 H38B 162.6 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
K1 C38 H38C 63.2 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O13 C39 C40 107.9(2) . . ?
O13 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O13 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N1 K1 140.6(3) . . ?
N1 C41 C42 179.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
K2 O14 K2 110.44(6) . 5_666 ?
K2 O14 H14A 109.6 . . ?
K2 O14 H14A 109.5 5_666 . ?
K2 O14 H14B 109.5 . . ?
K2 O14 H14B 109.5 5_666 . ?
H14A O14 H14B 108.1 . . ?
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 1.8985(15) . ?
Cu1 O10 1.9019(15) 2_655 ?
Cu1 O9 1.9596(14) 2_655 ?
Cu1 O9 1.9624(14) . ?
Cu1 Cu1 3.0223(6) 2_655 ?
Cu2 O7 1.8948(16) . ?
Cu2 O11 1.9272(15) . ?
Cu2 O12 1.9511(14) . ?
Cu2 O12 1.9765(14) 2_655 ?
Cu2 Cu2 3.0512(6) 2_655 ?
K1 O8 2.6660(16) . ?
K1 O13 2.6987(18) . ?
K1 O10 2.7010(16) 2_655 ?
K1 O6 2.8143(16) . ?
K1 N1 2.977(3) . ?
K1 O5 3.0139(16) 2_655 ?
K1 C38 3.355(3) . ?
K2 O3 2.8056(16) . ?
K2 O14 2.812(2) . ?
K2 O14 2.8421(19) 5_666 ?
K2 O7 2.8466(16) . ?
K2 O11 2.9127(16) . ?
K2 O2 2.9337(15) . ?
K2 C27 3.337(2) 5_666 ?
K2 C28 3.340(2) 5_666 ?
K2 C29 3.412(2) 5_666 ?
K2 C26 3.418(2) 5_666 ?
K2 C30 3.494(2) 5_666 ?
Si1 O7 1.5828(16) . ?
Si1 O1 1.6289(17) . ?
Si1 O6 1.6508(15) . ?
Si1 C1A 1.861(3) . ?
Si1 C1 1.883(3) . ?
Si2 O8 1.5848(15) . ?
Si2 O1 1.6294(17) . ?
Si2 O2 1.6525(15) . ?
Si2 C7 1.866(2) . ?
Si3 O9 1.6019(15) . ?
Si3 O2 1.6352(15) . ?
Si3 O3 1.6360(15) . ?
Si3 C13 1.855(2) . ?
Si4 O10 1.5831(15) . ?
Si4 O4 1.6419(16) . ?
Si4 O3 1.6589(15) . ?
Si4 C19 1.8755(16) . ?
Si5 O11 1.5969(15) . ?
Si5 O4 1.6325(16) . ?
Si5 O5 1.6527(15) . ?
Si5 C25 1.864(2) . ?
Si6 O12 1.6027(15) . ?
Si6 O6 1.6300(15) 2_655 ?
Si6 O5 1.6372(15) . ?
Si6 C31 1.861(2) . ?
C1 C6 1.396(2) . ?
C1 C2 1.397(2) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1A C2A 1.395(2) . ?
C1A C6A 1.399(2) . ?
C2A C3A 1.394(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C12 1.405(3) . ?
C8 C9 1.400(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.398(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.386(2) . ?
C19 C24A 1.394(2) . ?
C19 C20A 1.402(2) . ?
C19 C20 1.406(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(2) . ?
C21 H21 0.9500 . ?
C20A C21A 1.393(2) . ?
C20A H20A 0.9500 . ?
C21A C22 1.393(2) . ?
C21A H21A 0.9500 . ?
C22 C23 1.394(2) . ?
C22 C23A 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C23A C24A 1.394(2) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25 C26 1.400(3) . ?
C25 C30 1.406(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.439(2) . ?
O13 C39 1.442(2) . ?
C37 C38 1.514(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.513(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 C41 1.144(5) . ?
C41 C42 1.451(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O14 H14A 0.8492 . ?
O14 H14B 0.8499 . ?
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
O14 H14B O11 0.85 2.35 2.823(2) 115.5 .
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 -50.3(2) . . . . ?
O6 Si1 O1 Si2 73.20(19) . . . . ?
C1A Si1 O1 Si2 -167.23(19) . . . . ?
C1 Si1 O1 Si2 -174.77(19) . . . . ?
O8 Si2 O1 Si1 -51.8(2) . . . . ?
O2 Si2 O1 Si1 70.64(19) . . . . ?
C7 Si2 O1 Si1 -171.45(17) . . . . ?
O9 Si3 O2 Si2 32.36(14) . . . . ?
O3 Si3 O2 Si2 151.05(11) . . . . ?
C13 Si3 O2 Si2 -90.61(13) . . . . ?
O9 Si3 O2 K2 -103.19(7) . . . . ?
O3 Si3 O2 K2 15.51(8) . . . . ?
C13 Si3 O2 K2 133.85(8) . . . . ?
O8 Si2 O2 Si3 -2.85(15) . . . . ?
O1 Si2 O2 Si3 -126.77(11) . . . . ?
C7 Si2 O2 Si3 120.46(13) . . . . ?
O8 Si2 O2 K2 123.69(9) . . . . ?
O1 Si2 O2 K2 -0.23(10) . . . . ?
C7 Si2 O2 K2 -113.00(10) . . . . ?
O9 Si3 O3 Si4 -36.20(14) . . . . ?
O2 Si3 O3 Si4 -154.96(11) . . . . ?
C13 Si3 O3 Si4 87.34(14) . . . . ?
O9 Si3 O3 K2 102.31(7) . . . . ?
O2 Si3 O3 K2 -16.45(8) . . . . ?
C13 Si3 O3 K2 -134.15(9) . . . . ?
O10 Si4 O3 Si3 12.34(15) . . . . ?
O4 Si4 O3 Si3 135.47(11) . . . . ?
C19 Si4 O3 Si3 -109.47(11) . . . . ?
O10 Si4 O3 K2 -120.21(9) . . . . ?
O4 Si4 O3 K2 2.92(9) . . . . ?
C19 Si4 O3 K2 117.98(6) . . . . ?
O11 Si5 O4 Si4 62.95(17) . . . . ?
O5 Si5 O4 Si4 -60.34(16) . . . . ?
C25 Si5 O4 Si4 -175.97(14) . . . . ?
O10 Si4 O4 Si5 40.13(17) . . . . ?
O3 Si4 O4 Si5 -82.58(15) . . . . ?
C19 Si4 O4 Si5 163.89(13) . . . . ?
O12 Si6 O5 Si5 -37.78(14) . . . . ?
O6 Si6 O5 Si5 -156.30(11) 2_655 . . . ?
C31 Si6 O5 Si5 86.05(14) . . . . ?
O12 Si6 O5 K1 103.76(7) . . . 2_655 ?
O6 Si6 O5 K1 -14.76(8) 2_655 . . 2_655 ?
C31 Si6 O5 K1 -132.41(9) . . . 2_655 ?
O11 Si5 O5 Si6 9.25(15) . . . . ?
O4 Si5 O5 Si6 134.43(11) . . . . ?
C25 Si5 O5 Si6 -110.85(13) . . . . ?
O11 Si5 O5 K1 -122.61(9) . . . 2_655 ?
O4 Si5 O5 K1 2.57(11) . . . 2_655 ?
C25 Si5 O5 K1 117.29(10) . . . 2_655 ?
O7 Si1 O6 Si6 -10.33(15) . . . 2_655 ?
O1 Si1 O6 Si6 -134.38(12) . . . 2_655 ?
C1A Si1 O6 Si6 108.71(16) . . . 2_655 ?
C1 Si1 O6 Si6 121.44(15) . . . 2_655 ?
O7 Si1 O6 K1 123.17(9) . . . . ?
O1 Si1 O6 K1 -0.87(10) . . . . ?
C1A Si1 O6 K1 -117.78(13) . . . . ?
C1 Si1 O6 K1 -105.06(13) . . . . ?
O1 Si1 O7 Cu2 101.42(14) . . . . ?
O6 Si1 O7 Cu2 -17.98(17) . . . . ?
C1A Si1 O7 Cu2 -140.48(12) . . . . ?
C1 Si1 O7 Cu2 -145.37(12) . . . . ?
O1 Si1 O7 K2 -33.35(11) . . . . ?
O6 Si1 O7 K2 -152.75(7) . . . . ?
C1A Si1 O7 K2 84.75(9) . . . . ?
C1 Si1 O7 K2 79.86(10) . . . . ?
O11 Cu2 O7 Si1 -169.08(14) . . . . ?
O12 Cu2 O7 Si1 13.91(15) 2_655 . . . ?
O11 Cu2 O7 K2 -30.97(7) . . . . ?
O12 Cu2 O7 K2 152.02(6) 2_655 . . . ?
O1 Si2 O8 Cu1 90.38(14) . . . . ?
O2 Si2 O8 Cu1 -29.43(16) . . . . ?
C7 Si2 O8 Cu1 -153.55(13) . . . . ?
K1 Si2 O8 Cu1 124.37(16) . . . . ?
O1 Si2 O8 K1 -33.99(10) . . . . ?
O2 Si2 O8 K1 -153.81(7) . . . . ?
C7 Si2 O8 K1 82.08(11) . . . . ?
O10 Cu1 O8 Si2 -152.78(14) 2_655 . . . ?
O9 Cu1 O8 Si2 22.81(14) . . . . ?
O10 Cu1 O8 K1 -25.42(7) 2_655 . . . ?
O9 Cu1 O8 K1 150.17(6) . . . . ?
O2 Si3 O9 Cu1 159.58(10) . . . 2_655 ?
O3 Si3 O9 Cu1 43.55(13) . . . 2_655 ?
C13 Si3 O9 Cu1 -79.00(13) . . . 2_655 ?
O2 Si3 O9 Cu1 -39.28(14) . . . . ?
O3 Si3 O9 Cu1 -155.31(10) . . . . ?
C13 Si3 O9 Cu1 82.13(14) . . . . ?
O4 Si4 O10 Cu1 -108.42(14) . . . 2_655 ?
O3 Si4 O10 Cu1 10.39(17) . . . 2_655 ?
C19 Si4 O10 Cu1 129.34(12) . . . 2_655 ?
O4 Si4 O10 K1 40.41(12) . . . 2_655 ?
O3 Si4 O10 K1 159.22(8) . . . 2_655 ?
C19 Si4 O10 K1 -81.83(9) . . . 2_655 ?
O4 Si5 O11 Cu2 -95.35(13) . . . . ?
O5 Si5 O11 Cu2 26.27(15) . . . . ?
C25 Si5 O11 Cu2 145.32(12) . . . . ?
O4 Si5 O11 K2 25.15(10) . . . . ?
O5 Si5 O11 K2 146.77(7) . . . . ?
C25 Si5 O11 K2 -94.18(9) . . . . ?
O6 Si6 O12 Cu2 154.10(10) 2_655 . . . ?
O5 Si6 O12 Cu2 38.30(14) . . . . ?
C31 Si6 O12 Cu2 -84.77(13) . . . . ?
O6 Si6 O12 Cu2 -39.97(14) 2_655 . . 2_655 ?
O5 Si6 O12 Cu2 -155.78(10) . . . 2_655 ?
C31 Si6 O12 Cu2 81.16(13) . . . 2_655 ?
O7 Si1 C1 C6 14.64(15) . . . . ?
O1 Si1 C1 C6 136.25(14) . . . . ?
O6 Si1 C1 C6 -114.58(15) . . . . ?
O7 Si1 C1 C2 -165.38(15) . . . . ?
O1 Si1 C1 C2 -43.77(14) . . . . ?
O6 Si1 C1 C2 65.39(15) . . . . ?
O7 Si1 C1A C2A -168.95(15) . . . . ?
O1 Si1 C1A C2A -47.23(16) . . . . ?
O6 Si1 C1A C2A 68.07(16) . . . . ?
O7 Si1 C1A C6A 11.07(16) . . . . ?
O1 Si1 C1A C6A 132.79(16) . . . . ?
O6 Si1 C1A C6A -111.91(16) . . . . ?
O8 Si2 C7 C8 53.6(2) . . . . ?
O1 Si2 C7 C8 175.42(18) . . . . ?
O2 Si2 C7 C8 -70.3(2) . . . . ?
O8 Si2 C7 C12 -121.39(18) . . . . ?
O1 Si2 C7 C12 0.5(2) . . . . ?
O2 Si2 C7 C12 114.76(18) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
Si2 C7 C8 C9 -175.4(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
Si2 C7 C12 C11 175.60(19) . . . . ?
O9 Si3 C13 C18 -43.0(2) . . . . ?
O2 Si3 C13 C18 79.0(2) . . . . ?
O3 Si3 C13 C18 -165.45(19) . . . . ?
O9 Si3 C13 C14 139.9(2) . . . . ?
O2 Si3 C13 C14 -98.2(2) . . . . ?
O3 Si3 C13 C14 17.4(2) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
Si3 C13 C14 C15 177.2(2) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
Si3 C13 C18 C17 -176.6(2) . . . . ?
O10 Si4 C19 C24 -8.54(19) . . . . ?
O4 Si4 C19 C24 -133.25(19) . . . . ?
O3 Si4 C19 C24 113.85(18) . . . . ?
O10 Si4 C19 C24A 21.53(18) . . . . ?
O4 Si4 C19 C24A -103.18(18) . . . . ?
O3 Si4 C19 C24A 143.92(18) . . . . ?
O10 Si4 C19 C20A -158.44(18) . . . . ?
O4 Si4 C19 C20A 76.85(18) . . . . ?
O3 Si4 C19 C20A -36.05(18) . . . . ?
O10 Si4 C19 C20 171.43(19) . . . . ?
O4 Si4 C19 C20 46.73(18) . . . . ?
O3 Si4 C19 C20 -66.17(18) . . . . ?
O11 Si5 C25 C26 -36.1(2) . . . . ?
O4 Si5 C25 C26 -159.86(17) . . . . ?
O5 Si5 C25 C26 84.65(18) . . . . ?
O11 Si5 C25 C30 145.48(17) . . . . ?
O4 Si5 C25 C30 21.7(2) . . . . ?
O5 Si5 C25 C30 -93.75(18) . . . . ?
O11 Si5 C25 K2 51.62(12) . . . 5_666 ?
O4 Si5 C25 K2 -72.12(11) . . . 5_666 ?
O5 Si5 C25 K2 172.39(8) . . . 5_666 ?
C30 C25 C26 C27 0.4(3) . . . . ?
Si5 C25 C26 C27 -178.13(18) . . . . ?
K2 C25 C26 C27 66.8(2) 5_666 . . . ?
C30 C25 C26 K2 -66.45(18) . . . 5_666 ?
Si5 C25 C26 K2 115.06(13) . . . 5_666 ?
C25 C26 C27 C28 0.3(4) . . . . ?
K2 C26 C27 C28 71.0(2) 5_666 . . . ?
C25 C26 C27 K2 -70.7(2) . . . 5_666 ?
C26 C27 C28 C29 -0.7(4) . . . . ?
K2 C27 C28 C29 72.1(2) 5_666 . . . ?
C26 C27 C28 K2 -72.9(2) . . . 5_666 ?
C27 C28 C29 C30 0.4(3) . . . . ?
K2 C28 C29 C30 70.8(2) 5_666 . . . ?
C27 C28 C29 K2 -70.4(2) . . . 5_666 ?
C28 C29 C30 C25 0.3(3) . . . . ?
K2 C29 C30 C25 67.67(19) 5_666 . . . ?
C28 C29 C30 K2 -67.4(2) . . . 5_666 ?
C26 C25 C30 C29 -0.7(3) . . . . ?
Si5 C25 C30 C29 177.77(16) . . . . ?
K2 C25 C30 C29 -65.41(19) 5_666 . . . ?
C26 C25 C30 K2 64.75(18) . . . 5_666 ?
Si5 C25 C30 K2 -116.83(15) . . . 5_666 ?
O12 Si6 C31 C32 46.7(2) . . . . ?
O6 Si6 C31 C32 168.63(17) 2_655 . . . ?
O5 Si6 C31 C32 -75.5(2) . . . . ?
K1 Si6 C31 C32 -139.68(16) 2_655 . . . ?
O12 Si6 C31 C36 -133.72(19) . . . . ?
O6 Si6 C31 C36 -11.8(2) 2_655 . . . ?
O5 Si6 C31 C36 104.01(19) . . . . ?
K1 Si6 C31 C36 39.9(2) 2_655 . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
Si6 C31 C32 C33 178.5(2) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
Si6 C31 C36 C35 -179.4(2) . . . . ?
C39 O13 C37 C38 -178.9(4) . . . . ?
K1 O13 C37 C38 0.5(5) . . . . ?
O13 C37 C38 K1 -0.3(3) . . . . ?
C37 O13 C39 C40 175.7(4) . . . . ?
K1 O13 C39 C40 -3.6(6) . . . . ?
