#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/30/4103024.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_4103024
loop_
_publ_author_name
'Gengwen Tan'
'Ying Yang'
'Chenhui Chu'
'Hongping Zhu'
'Herbert W. Roesky'
_publ_section_title
;
 Cu24O24Si8R8: Organic Soluble 56-Membered Copper(I) Siloxane Cage and Its
 Use in Homogeneous Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12231
_journal_page_last               12233
_journal_paper_doi               10.1021/ja1056104
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C139.2 H252.8 Cu24 N8 O24 Si16'
_chemical_formula_weight         4397.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.979(3)
_cell_angle_beta                 104.433(3)
_cell_angle_gamma                111.394(3)
_cell_formula_units_Z            1
_cell_length_a                   15.8965(5)
_cell_length_b                   18.4656(7)
_cell_length_c                   19.6998(7)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.5254
_cell_measurement_theta_min      2.1718
_cell_volume                     4846.8(4)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1656
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sticky
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.081
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.096
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         19010
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.733
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                10099
_reflns_number_total             19010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1056104_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4846.8(3)
_cod_original_formula_sum        'C139.20 H252.80 Cu24 N8 O24 Si16'
_cod_database_code               4103024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.30056(4) 1.11796(4) 0.63757(3) 0.01909(15) Uani 1 1 d . . .
Cu2 Cu 1.07965(4) 1.19916(4) 0.70174(3) 0.01980(15) Uani 1 1 d . . .
Cu3 Cu 1.20417(4) 1.13269(4) 0.72742(3) 0.01944(15) Uani 1 1 d . . .
Cu4 Cu 1.15473(4) 1.23754(4) 0.49767(3) 0.02009(16) Uani 1 1 d . . .
Cu5 Cu 0.93584(4) 1.05988(4) 0.69235(3) 0.01966(15) Uani 1 1 d . . .
Cu6 Cu 1.05364(4) 1.25204(4) 0.58885(3) 0.01984(16) Uani 1 1 d . . .
Cu7 Cu 1.27665(4) 1.17215(4) 0.52362(3) 0.01951(15) Uani 1 1 d . . .
Cu8 Cu 1.23093(4) 1.02081(4) 0.42596(3) 0.01917(15) Uani 1 1 d . . .
Cu9 Cu 1.00776(4) 0.84390(4) 0.62212(3) 0.01938(15) Uani 1 1 d . . .
Cu10 Cu 1.10903(4) 0.83217(4) 0.53074(3) 0.01992(15) Uani 1 1 d . . .
Cu11 Cu 1.25486(4) 0.96700(4) 0.54035(3) 0.01958(15) Uani 1 1 d . . .
Cu12 Cu 1.05983(4) 0.99383(4) 0.71831(3) 0.01918(15) Uani 1 1 d . . .
Si1 Si 1.26258(9) 1.27375(8) 0.66473(8) 0.0181(3) Uani 1 1 d . . .
Si2 Si 0.86989(9) 1.17134(8) 0.62037(8) 0.0184(3) Uani 1 1 d . . .
Si3 Si 1.16361(9) 1.13122(8) 0.35508(8) 0.0171(3) Uani 1 1 d . . .
Si4 Si 1.22910(9) 0.97013(8) 0.68958(8) 0.0172(3) Uani 1 1 d . . .
Si11 Si 1.47900(10) 1.39525(10) 0.75174(10) 0.0427(5) Uani 1 1 d . . .
Si21 Si 0.82342(11) 1.23657(10) 0.75562(9) 0.0309(4) Uani 1 1 d . . .
Si31 Si 1.35234(10) 1.21522(10) 0.33290(9) 0.0283(4) Uani 1 1 d . . .
Si41 Si 1.43035(10) 1.00818(9) 0.79014(9) 0.0281(4) Uani 1 1 d . . .
N1 N 1.3552(2) 1.3721(2) 0.7154(2) 0.0165(10) Uani 1 1 d . . .
N2 N 0.8285(3) 1.2333(2) 0.6676(2) 0.0169(10) Uani 1 1 d . . .
N3 N 1.2261(2) 1.1735(2) 0.3041(2) 0.0148(9) Uani 1 1 d . . .
N4 N 1.3039(2) 0.9459(2) 0.7493(2) 0.0153(9) Uani 1 1 d . . .
O11 O 1.1813(2) 1.27893(18) 0.59988(17) 0.0183(8) Uani 1 1 d . . .
O12 O 1.2105(2) 1.23144(18) 0.71650(17) 0.0194(8) Uani 1 1 d . . .
O13 O 1.3094(2) 1.21645(18) 0.62641(17) 0.0193(8) Uani 1 1 d . . .
O21 O 0.9226(2) 1.21713(18) 0.57077(17) 0.0190(8) Uani 1 1 d . . .
O22 O 0.9479(2) 1.16107(18) 0.68440(17) 0.0214(8) Uani 1 1 d . . .
O23 O 0.7822(2) 1.07892(18) 0.56375(17) 0.0196(8) Uani 1 1 d . . .
O31 O 1.1230(2) 1.19289(18) 0.39536(17) 0.0184(8) Uani 1 1 d . . .
O32 O 1.2412(2) 1.12219(18) 0.42054(17) 0.0192(8) Uani 1 1 d . . .
O33 O 1.0719(2) 1.04045(18) 0.30148(17) 0.0190(8) Uani 1 1 d . . .
O41 O 1.1909(2) 1.03106(18) 0.73430(17) 0.0209(8) Uani 1 1 d . . .
O42 O 1.2890(2) 1.01684(18) 0.64354(17) 0.0196(8) Uani 1 1 d . . .
O43 O 1.1355(2) 0.88216(18) 0.63099(17) 0.0207(8) Uani 1 1 d . . .
C111 C 1.5255(4) 1.3700(4) 0.6753(4) 0.076(3) Uani 1 1 d . . .
H11A H 1.4861 1.3108 0.6428 0.114 Uiso 1 1 calc R . .
H11B H 1.5935 1.3813 0.6978 0.114 Uiso 1 1 calc R . .
H11C H 1.5213 1.4047 0.6452 0.114 Uiso 1 1 calc R . .
C112 C 1.5523(3) 1.5100(3) 0.8096(3) 0.0534(19) Uani 1 1 d . . .
H11D H 1.5297 1.5244 0.8506 0.080 Uiso 1 1 calc R . .
H11E H 1.5443 1.5420 0.7776 0.080 Uiso 1 1 calc R . .
H11F H 1.6212 1.5234 0.8310 0.080 Uiso 1 1 calc R . .
C113 C 1.4917(4) 1.3314(4) 0.8100(4) 0.082(3) Uani 1 1 d . . .
H11G H 1.4712 1.3463 0.8520 0.122 Uiso 1 1 calc R . .
H11H H 1.5599 1.3422 0.8297 0.122 Uiso 1 1 calc R . .
H11I H 1.4508 1.2719 0.7788 0.122 Uiso 1 1 calc R . .
C211 C 0.7532(4) 1.2946(4) 0.7799(3) 0.059(2) Uani 1 1 d . . .
H21A H 0.6852 1.2628 0.7448 0.088 Uiso 1 1 calc R . .
H21B H 0.7817 1.3497 0.7762 0.088 Uiso 1 1 calc R . .
H21C H 0.7561 1.3018 0.8315 0.088 Uiso 1 1 calc R . .
C212 C 0.7629(4) 1.1285(3) 0.7532(3) 0.0403(16) Uani 1 1 d . . .
H21D H 0.8032 1.1002 0.7453 0.061 Uiso 1 1 calc R . .
H21E H 0.6990 1.0977 0.7119 0.061 Uiso 1 1 calc R . .
H21F H 0.7546 1.1305 0.8012 0.061 Uiso 1 1 calc R . .
C213 C 0.9467(4) 1.2909(4) 0.8317(3) 0.0514(18) Uani 1 1 d . . .
H21G H 0.9855 1.2626 0.8195 0.077 Uiso 1 1 calc R . .
H21H H 0.9405 1.2894 0.8797 0.077 Uiso 1 1 calc R . .
H21I H 0.9788 1.3491 0.8359 0.077 Uiso 1 1 calc R . .
C311 C 1.3912(3) 1.2587(3) 0.2639(3) 0.0374(15) Uani 1 1 d . . .
H31A H 1.3735 1.3041 0.2629 0.056 Uiso 1 1 calc R . .
H31B H 1.3587 1.2144 0.2137 0.056 Uiso 1 1 calc R . .
H31C H 1.4619 1.2804 0.2789 0.056 Uiso 1 1 calc R . .
C312 C 1.3930(4) 1.1328(3) 0.3363(3) 0.0478(18) Uani 1 1 d . . .
H31D H 1.3739 1.1092 0.3727 0.072 Uiso 1 1 calc R . .
H31E H 1.4640 1.1576 0.3518 0.072 Uiso 1 1 calc R . .
H31F H 1.3626 1.0884 0.2863 0.072 Uiso 1 1 calc R . .
C313 C 1.4111(4) 1.2994(3) 0.4276(3) 0.0443(16) Uani 1 1 d . . .
H31G H 1.3899 1.3427 0.4261 0.066 Uiso 1 1 calc R . .
H31H H 1.4821 1.3239 0.4425 0.066 Uiso 1 1 calc R . .
H31I H 1.3926 1.2759 0.4643 0.066 Uiso 1 1 calc R . .
C411 C 1.4859(4) 0.9694(4) 0.8593(3) 0.0527(18) Uani 1 1 d . . .
H41A H 1.4670 0.9806 0.9030 0.079 Uiso 1 1 calc R . .
H41B H 1.5570 0.9983 0.8759 0.079 Uiso 1 1 calc R . .
H41C H 1.4628 0.9091 0.8355 0.079 Uiso 1 1 calc R . .
C412 C 1.4587(4) 1.1181(3) 0.8389(3) 0.0544(19) Uani 1 1 d . . .
H41D H 1.4274 1.1378 0.8030 0.082 Uiso 1 1 calc R . .
H41E H 1.5294 1.1530 0.8595 0.082 Uiso 1 1 calc R . .
H41F H 1.4344 1.1217 0.8801 0.082 Uiso 1 1 calc R . .
C413 C 1.4876(3) 1.0076(3) 0.7182(3) 0.0433(16) Uani 1 1 d . . .
H41G H 1.4734 1.0419 0.6905 0.065 Uiso 1 1 calc R . .
H41H H 1.4612 0.9501 0.6830 0.065 Uiso 1 1 calc R . .
H41I H 1.5583 1.0305 0.7434 0.065 Uiso 1 1 calc R . .
C11 C 1.3327(3) 1.4434(3) 0.7270(3) 0.0203(12) Uani 1 1 d . . .
C12 C 1.3158(3) 1.4717(3) 0.7924(3) 0.0314(14) Uani 1 1 d . . .
C13 C 1.3009(4) 1.5433(3) 0.8050(3) 0.0399(16) Uani 1 1 d . . .
H13A H 1.2894 1.5643 0.8490 0.048 Uiso 1 1 calc R . .
C14 C 1.3025(4) 1.5832(3) 0.7552(4) 0.0465(18) Uani 1 1 d . . .
H14A H 1.2945 1.6328 0.7658 0.056 Uiso 1 1 calc R . .
C15 C 1.3151(4) 1.5531(3) 0.6913(4) 0.0467(17) Uani 1 1 d . . .
H15A H 1.3138 1.5810 0.6567 0.056 Uiso 1 1 calc R . .
C16 C 1.3303(4) 1.4814(3) 0.6742(3) 0.0313(14) Uani 1 1 d . . .
C21 C 0.7930(4) 1.2829(3) 0.6317(3) 0.0218(12) Uani 1 1 d . . .
C22 C 0.8581(4) 1.3648(3) 0.6438(3) 0.0285(14) Uani 1 1 d . . .
C23 C 0.8208(4) 1.4109(3) 0.6126(3) 0.0415(16) Uani 1 1 d . . .
H23B H 0.8641 1.4661 0.6198 0.050 Uiso 1 1 calc R . .
C24 C 0.7236(4) 1.3803(4) 0.5716(3) 0.0430(17) Uani 1 1 d . . .
H24A H 0.7001 1.4145 0.5522 0.052 Uiso 1 1 calc R . .
C25 C 0.6612(4) 1.3003(3) 0.5591(3) 0.0330(14) Uani 1 1 d . . .
H25A H 0.5940 1.2791 0.5299 0.040 Uiso 1 1 calc R . .
C26 C 0.6925(4) 1.2493(3) 0.5875(3) 0.0269(13) Uani 1 1 d . . .
C31 C 1.1709(3) 1.1740(3) 0.2327(3) 0.0200(12) Uani 1 1 d . . .
C32 C 1.1415(3) 1.1086(3) 0.1656(3) 0.0243(13) Uani 1 1 d . . .
C33 C 1.0961(4) 1.1146(4) 0.0986(3) 0.0400(15) Uani 1 1 d . . .
H33B H 1.0769 1.0709 0.0522 0.048 Uiso 1 1 calc R . .
C34 C 1.0782(4) 1.1817(4) 0.0972(3) 0.0440(16) Uani 1 1 d . . .
H34A H 1.0477 1.1847 0.0506 0.053 Uiso 1 1 calc R . .
C35 C 1.1048(4) 1.2436(3) 0.1635(3) 0.0389(16) Uani 1 1 d . . .
H35A H 1.0905 1.2890 0.1624 0.047 Uiso 1 1 calc R . .
C36 C 1.1521(3) 1.2433(3) 0.2331(3) 0.0229(12) Uani 1 1 d . . .
C41 C 1.2562(3) 0.8728(3) 0.7662(3) 0.0206(12) Uani 1 1 d . . .
C42 C 1.2284(3) 0.8806(3) 0.8287(3) 0.0229(13) Uani 1 1 d . . .
C43 C 1.1810(4) 0.8084(4) 0.8419(3) 0.0368(15) Uani 1 1 d . . .
H43A H 1.1619 0.8128 0.8842 0.044 Uiso 1 1 calc R . .
C44 C 1.1611(4) 0.7306(4) 0.7946(4) 0.0418(16) Uani 1 1 d . . .
H44A H 1.1291 0.6819 0.8043 0.050 Uiso 1 1 calc R . .
C45 C 1.1879(4) 0.7250(3) 0.7345(3) 0.0330(15) Uani 1 1 d . . .
H45A H 1.1734 0.6711 0.7020 0.040 Uiso 1 1 calc R . .
C46 C 1.2350(3) 0.7931(3) 0.7177(3) 0.0236(13) Uani 1 1 d . . .
C121 C 1.3084(4) 1.4284(3) 0.8476(3) 0.0390(15) Uani 1 1 d . . .
H12A H 1.3208 1.3791 0.8301 0.047 Uiso 1 1 calc R . .
C122 C 1.3830(4) 1.4838(4) 0.9282(3) 0.0629(19) Uani 1 1 d . . .
H12B H 1.4490 1.5001 0.9283 0.094 Uiso 1 1 calc R . .
H12C H 1.3731 1.4526 0.9616 0.094 Uiso 1 1 calc R . .
H12D H 1.3745 1.5340 0.9460 0.094 Uiso 1 1 calc R . .
C123 C 1.2045(4) 1.3952(4) 0.8492(4) 0.060(2) Uani 1 1 d . . .
H12E H 1.1571 1.3568 0.7985 0.090 Uiso 1 1 calc R . .
H12F H 1.1902 1.4423 0.8659 0.090 Uiso 1 1 calc R . .
H12G H 1.2006 1.3655 0.8842 0.090 Uiso 1 1 calc R . .
C161 C 1.3420(4) 1.4507(3) 0.6001(3) 0.0435(16) Uani 1 1 d . . .
H16A H 1.3436 1.3960 0.5943 0.052 Uiso 1 1 calc R . .
C162 C 1.4361(5) 1.5102(4) 0.6001(4) 0.084(2) Uani 1 1 d . . .
H16B H 1.4904 1.5187 0.6432 0.125 Uiso 1 1 calc R . .
H16C H 1.4356 1.5639 0.6039 0.125 Uiso 1 1 calc R . .
H16D H 1.4441 1.4868 0.5532 0.125 Uiso 1 1 calc R . .
C163 C 1.2560(5) 1.4355(4) 0.5339(3) 0.066(2) Uani 1 1 d . . .
H16E H 1.2639 1.4133 0.4867 0.099 Uiso 1 1 calc R . .
H16F H 1.2529 1.4884 0.5380 0.099 Uiso 1 1 calc R . .
H16G H 1.1957 1.3951 0.5343 0.099 Uiso 1 1 calc R . .
C221 C 0.9660(4) 1.4032(3) 0.6885(3) 0.0389(15) Uani 1 1 d . . .
H22A H 0.9797 1.3590 0.7026 0.047 Uiso 1 1 calc R . .
C222 C 0.9983(4) 1.4757(3) 0.7611(3) 0.061(2) Uani 1 1 d . . .
H22B H 0.9588 1.4572 0.7903 0.091 Uiso 1 1 calc R . .
H22C H 0.9898 1.5217 0.7490 0.091 Uiso 1 1 calc R . .
H22D H 1.0671 1.4950 0.7907 0.091 Uiso 1 1 calc R . .
C223 C 1.0258(4) 1.4308(3) 0.6408(4) 0.0545(19) Uani 1 1 d . . .
H22E H 1.0944 1.4472 0.6684 0.082 Uiso 1 1 calc R . .
H22F H 1.0197 1.4785 0.6308 0.082 Uiso 1 1 calc R . .
H22G H 1.0014 1.3844 0.5930 0.082 Uiso 1 1 calc R . .
C261 C 0.6187(3) 1.1599(3) 0.5686(3) 0.0301(14) Uani 1 1 d . . .
H26A H 0.6511 1.1343 0.5986 0.036 Uiso 1 1 calc R . .
C262 C 0.5857(4) 1.1091(3) 0.4853(3) 0.0442(17) Uani 1 1 d . . .
H26B H 0.6427 1.1120 0.4731 0.066 Uiso 1 1 calc R . .
H26C H 0.5515 1.1319 0.4549 0.066 Uiso 1 1 calc R . .
H26D H 0.5418 1.0507 0.4743 0.066 Uiso 1 1 calc R . .
C263 C 0.5293(4) 1.1540(3) 0.5867(3) 0.0474(17) Uani 1 1 d . . .
H26E H 0.5497 1.1876 0.6399 0.071 Uiso 1 1 calc R . .
H26F H 0.4869 1.0955 0.5767 0.071 Uiso 1 1 calc R . .
H26G H 0.4937 1.1750 0.5551 0.071 Uiso 1 1 calc R . .
C321 C 1.1574(4) 1.0326(3) 0.1629(3) 0.0324(14) Uani 1 1 d . . .
H32A H 1.1893 1.0384 0.2158 0.039 Uiso 1 1 calc R . .
C322 C 1.2245(4) 1.0243(4) 0.1201(3) 0.0578(19) Uani 1 1 d . . .
H32B H 1.2889 1.0727 0.1465 0.087 Uiso 1 1 calc R . .
H32C H 1.1964 1.0219 0.0688 0.087 Uiso 1 1 calc R . .
H32D H 1.2307 0.9730 0.1177 0.087 Uiso 1 1 calc R . .
C323 C 1.0609(4) 0.9526(3) 0.1262(3) 0.0456(16) Uani 1 1 d . . .
H32E H 1.0185 0.9569 0.1538 0.068 Uiso 1 1 calc R . .
H32F H 1.0733 0.9046 0.1275 0.068 Uiso 1 1 calc R . .
H32G H 1.0292 0.9449 0.0737 0.068 Uiso 1 1 calc R . .
C361 C 1.1820(3) 1.3162(3) 0.3034(3) 0.0285(14) Uani 1 1 d . . .
H36A H 1.2122 1.3042 0.3475 0.034 Uiso 1 1 calc R . .
C362 C 1.0928(4) 1.3270(3) 0.3121(3) 0.0455(17) Uani 1 1 d . . .
H36B H 1.0418 1.2729 0.3051 0.068 Uiso 1 1 calc R . .
H36C H 1.0680 1.3476 0.2741 0.068 Uiso 1 1 calc R . .
H36D H 1.1121 1.3672 0.3626 0.068 Uiso 1 1 calc R . .
C363 C 1.2563(4) 1.3977(3) 0.3063(3) 0.0488(17) Uani 1 1 d . . .
H36E H 1.3145 1.3922 0.3036 0.073 Uiso 1 1 calc R . .
H36F H 1.2741 1.4426 0.3536 0.073 Uiso 1 1 calc R . .
H36G H 1.2285 1.4112 0.2636 0.073 Uiso 1 1 calc R . .
C421 C 1.2446(4) 0.9632(3) 0.8814(3) 0.0368(15) Uani 1 1 d . . .
H42A H 1.2761 1.0076 0.8626 0.044 Uiso 1 1 calc R . .
C422 C 1.3122(4) 0.9864(4) 0.9617(3) 0.0565(19) Uani 1 1 d . . .
H42B H 1.3749 0.9894 0.9615 0.085 Uiso 1 1 calc R . .
H42C H 1.2827 0.9439 0.9815 0.085 Uiso 1 1 calc R . .
H42D H 1.3222 1.0409 0.9937 0.085 Uiso 1 1 calc R . .
C423 C 1.1476(4) 0.9622(4) 0.8818(3) 0.0484(17) Uani 1 1 d . . .
H42E H 1.1037 0.9458 0.8300 0.073 Uiso 1 1 calc R . .
H42F H 1.1596 1.0181 0.9121 0.073 Uiso 1 1 calc R . .
H42G H 1.1176 0.9220 0.9036 0.073 Uiso 1 1 calc R . .
C61 C 1.2147(12) 1.2068(10) 0.9059(8) 0.045(4) Uiso 0.40 1 d PD A 1
H61A H 1.1822 1.2334 0.8792 0.067 Uiso 0.40 1 calc PR A 1
H61B H 1.1658 1.1529 0.9014 0.067 Uiso 0.40 1 calc PR A 1
H61C H 1.2605 1.1977 0.8838 0.067 Uiso 0.40 1 calc PR A 1
C62 C 1.2723(12) 1.2658(9) 0.9928(9) 0.055(4) Uiso 0.40 1 d PD A 1
H62A H 1.3173 1.3205 0.9943 0.066 Uiso 0.40 1 calc PR A 1
H62B H 1.2238 1.2754 1.0119 0.066 Uiso 0.40 1 calc PR A 1
C63 C 1.3272(12) 1.2455(12) 1.0461(10) 0.061(6) Uiso 0.40 1 d PD A 1
H63A H 1.3525 1.2890 1.0967 0.073 Uiso 0.40 1 calc PR A 1
H63B H 1.2845 1.1916 1.0474 0.073 Uiso 0.40 1 calc PR A 1
C64 C 1.3921(18) 1.2402(18) 1.0322(16) 0.101(9) Uiso 0.40 1 d PD A 1
H64A H 1.4183 1.2847 1.0127 0.122 Uiso 0.40 1 calc PR A 1
H64B H 1.3645 1.1862 0.9898 0.122 Uiso 0.40 1 calc PR A 1
C65 C 1.4694(14) 1.2444(14) 1.0848(13) 0.087(8) Uiso 0.40 1 d PD A 1
H65A H 1.5058 1.3039 1.1191 0.104 Uiso 0.40 1 calc PR A 1
H65B H 1.4410 1.2132 1.1144 0.104 Uiso 0.40 1 calc PR A 1
C66 C 1.5356(13) 1.2226(11) 1.0761(11) 0.067(6) Uiso 0.40 1 d PD A 1
H66A H 1.5776 1.2287 1.1250 0.101 Uiso 0.40 1 calc PR A 1
H66B H 1.5748 1.2584 1.0550 0.101 Uiso 0.40 1 calc PR A 1
H66C H 1.5046 1.1641 1.0416 0.101 Uiso 0.40 1 calc PR A 1
C61A C 1.1906(13) 1.2245(12) 0.9404(13) 0.086(6) Uiso 0.40 1 d PD B 2
H61D H 1.1427 1.2164 0.8933 0.128 Uiso 0.40 1 calc PR B 2
H61E H 1.2040 1.2755 0.9802 0.128 Uiso 0.40 1 calc PR B 2
H61F H 1.1645 1.1763 0.9550 0.128 Uiso 0.40 1 calc PR B 2
C62A C 1.2756(15) 1.2318(14) 0.9300(13) 0.089(7) Uiso 0.40 1 d PD B 2
H62C H 1.3037 1.2803 0.9154 0.107 Uiso 0.40 1 calc PR B 2
H62D H 1.2645 1.1804 0.8910 0.107 Uiso 0.40 1 calc PR B 2
C63A C 1.344(2) 1.246(3) 1.012(2) 0.203(19) Uiso 0.40 1 d PD B 2
H63C H 1.3555 1.3003 1.0452 0.244 Uiso 0.40 1 calc PR B 2
H63D H 1.3027 1.2032 1.0271 0.244 Uiso 0.40 1 calc PR B 2
C64A C 1.4323(13) 1.2451(13) 1.0335(11) 0.053(5) Uiso 0.40 1 d PD B 2
H64C H 1.4794 1.3028 1.0435 0.064 Uiso 0.40 1 calc PR B 2
H64D H 1.4320 1.2098 0.9867 0.064 Uiso 0.40 1 calc PR B 2
C65A C 1.4864(10) 1.2212(9) 1.0973(8) 0.024(3) Uiso 0.40 1 d PD B 2
H65C H 1.5081 1.2639 1.1478 0.029 Uiso 0.40 1 calc PR B 2
H65D H 1.4423 1.1663 1.0961 0.029 Uiso 0.40 1 calc PR B 2
C66A C 1.5762(10) 1.2174(9) 1.0801(9) 0.041(4) Uiso 0.40 1 d PD B 2
H66D H 1.6078 1.1963 1.1144 0.061 Uiso 0.40 1 calc PR B 2
H66E H 1.6227 1.2736 1.0873 0.061 Uiso 0.40 1 calc PR B 2
H66F H 1.5542 1.1799 1.0278 0.061 Uiso 0.40 1 calc PR B 2
C461 C 1.2632(4) 0.7794(3) 0.6487(3) 0.0309(14) Uani 1 1 d . . .
H46A H 1.2788 0.8315 0.6370 0.037 Uiso 1 1 calc R . .
C462 C 1.1816(4) 0.7077(3) 0.5794(3) 0.0481(17) Uani 1 1 d . . .
H46B H 1.2003 0.7065 0.5355 0.072 Uiso 1 1 calc R . .
H46C H 1.1224 0.7152 0.5708 0.072 Uiso 1 1 calc R . .
H46D H 1.1692 0.6548 0.5870 0.072 Uiso 1 1 calc R . .
C463 C 1.3549(4) 0.7667(3) 0.6654(3) 0.0462(17) Uani 1 1 d . . .
H46E H 1.3696 0.7553 0.6196 0.069 Uiso 1 1 calc R . .
H46F H 1.3443 0.7194 0.6821 0.069 Uiso 1 1 calc R . .
H46G H 1.4097 0.8174 0.7052 0.069 Uiso 1 1 calc R . .
C71 C 2.184(2) 1.456(2) 1.0838(18) 0.079(9) Uiso 0.30 1 d PD C 1
H71A H 2.2374 1.4992 1.1301 0.119 Uiso 0.30 1 calc PR C 1
H71B H 2.1821 1.4765 1.0423 0.119 Uiso 0.30 1 calc PR C 1
H71C H 2.1946 1.4059 1.0715 0.119 Uiso 0.30 1 calc PR C 1
C72 C 2.112(2) 1.439(2) 1.092(2) 0.129(14) Uiso 0.30 1 d PD C 1
H72A H 2.1176 1.4959 1.1127 0.155 Uiso 0.30 1 calc PR C 1
H72B H 2.1274 1.4243 1.1375 0.155 Uiso 0.30 1 calc PR C 1
C73 C 1.991(2) 1.384(2) 1.0567(16) 0.079(9) Uiso 0.30 1 d PD C 1
H73A H 1.9843 1.3326 1.0200 0.095 Uiso 0.30 1 calc PR C 1
H73B H 1.9815 1.3672 1.0995 0.095 Uiso 0.30 1 calc PR C 1
C74 C 1.886(2) 1.3779(17) 1.0180(16) 0.075(8) Uiso 0.30 1 d PD C 1
H74A H 1.8916 1.4339 1.0418 0.090 Uiso 0.30 1 calc PR C 1
H74B H 1.8776 1.3704 0.9648 0.090 Uiso 0.30 1 calc PR C 1
C75 C 1.793(2) 1.317(2) 1.0158(19) 0.075(9) Uiso 0.30 1 d PD C 1
H75A H 1.7763 1.2590 0.9856 0.090 Uiso 0.30 1 calc PR C 1
H75B H 1.7944 1.3210 1.0671 0.090 Uiso 0.30 1 calc PR C 1
C76 C 1.7317(16) 1.3438(14) 0.9819(13) 0.072(7) Uiso 0.30 1 d PD C 1
H76A H 1.6651 1.3077 0.9758 0.107 Uiso 0.30 1 calc PR C 1
H76B H 1.7344 1.3414 0.9324 0.107 Uiso 0.30 1 calc PR C 1
H76C H 1.7508 1.4015 1.0131 0.107 Uiso 0.30 1 calc PR C 1
C71A C 2.2091(16) 1.4926(15) 1.0624(15) 0.069(8) Uiso 0.30 1 d PD D 2
H71D H 2.2694 1.4875 1.0677 0.104 Uiso 0.30 1 calc PR D 2
H71E H 2.2215 1.5406 1.1050 0.104 Uiso 0.30 1 calc PR D 2
H71F H 2.1862 1.5009 1.0152 0.104 Uiso 0.30 1 calc PR D 2
C72A C 2.135(2) 1.4168(18) 1.0613(19) 0.084(10) Uiso 0.30 1 d PD D 2
H72C H 2.1571 1.4072 1.1085 0.100 Uiso 0.30 1 calc PR D 2
H72D H 2.1209 1.3676 1.0180 0.100 Uiso 0.30 1 calc PR D 2
C73A C 2.0481(17) 1.4318(17) 1.0539(15) 0.067(7) Uiso 0.30 1 d PD D 2
H73C H 2.0454 1.4570 1.0150 0.080 Uiso 0.30 1 calc PR D 2
H73D H 2.0691 1.4782 1.1019 0.080 Uiso 0.30 1 calc PR D 2
C74A C 1.935(2) 1.375(2) 1.0368(19) 0.089(10) Uiso 0.30 1 d PD D 2
H74C H 1.9427 1.3560 1.0800 0.107 Uiso 0.30 1 calc PR D 2
H74D H 1.9216 1.3260 0.9937 0.107 Uiso 0.30 1 calc PR D 2
C75A C 1.823(3) 1.364(2) 1.019(2) 0.137(16) Uiso 0.30 1 d PD D 2
H75C H 1.8169 1.3927 1.0658 0.165 Uiso 0.30 1 calc PR D 2
H75D H 1.8052 1.3871 0.9809 0.165 Uiso 0.30 1 calc PR D 2
C76A C 1.757(2) 1.2690(18) 0.9899(17) 0.089(11) Uiso 0.30 1 d PD D 2
H76D H 1.6896 1.2585 0.9807 0.134 Uiso 0.30 1 calc PR D 2
H76E H 1.7781 1.2464 1.0276 0.134 Uiso 0.30 1 calc PR D 2
H76F H 1.7621 1.2417 0.9428 0.134 Uiso 0.30 1 calc PR D 2
C71B C 1.823(3) 1.461(3) 0.974(3) 0.129(17) Uiso 0.20 1 d PD E 3
H71G H 1.8289 1.4105 0.9521 0.193 Uiso 0.20 1 calc PR E 3
H71H H 1.7549 1.4505 0.9510 0.193 Uiso 0.20 1 calc PR E 3
H71I H 1.8407 1.4756 1.0284 0.193 Uiso 0.20 1 calc PR E 3
C72B C 1.892(2) 1.5355(17) 0.9576(18) 0.042(8) Uiso 0.20 1 d PD E 3
H72E H 1.9498 1.5265 0.9758 0.050 Uiso 0.20 1 calc PR E 3
H72F H 1.8653 1.5045 0.9025 0.050 Uiso 0.20 1 calc PR E 3
C73B C 1.949(3) 1.620(2) 0.953(2) 0.076(12) Uiso 0.20 1 d PD E 3
H73E H 1.9400 1.6589 0.9914 0.091 Uiso 0.20 1 calc PR E 3
H73F H 1.9081 1.6153 0.9040 0.091 Uiso 0.20 1 calc PR E 3
C74B C 2.060(2) 1.677(2) 0.959(2) 0.077(12) Uiso 0.20 1 d PD E 3
H74E H 2.0517 1.6584 0.9053 0.092 Uiso 0.20 1 calc PR E 3
H74F H 2.0615 1.7327 0.9705 0.092 Uiso 0.20 1 calc PR E 3
C75B C 2.149(2) 1.697(2) 0.9908(18) 0.055(9) Uiso 0.20 1 d PD E 3
H75E H 2.1681 1.6717 0.9507 0.066 Uiso 0.20 1 calc PR E 3
H75F H 2.1514 1.6662 1.0256 0.066 Uiso 0.20 1 calc PR E 3
C76B C 2.222(2) 1.7754(19) 1.0301(19) 0.069(11) Uiso 0.20 1 d PD E 3
H76G H 2.2831 1.7731 1.0502 0.104 Uiso 0.20 1 calc PR E 3
H76H H 2.2073 1.8029 1.0718 0.104 Uiso 0.20 1 calc PR E 3
H76I H 2.2269 1.8071 0.9967 0.104 Uiso 0.20 1 calc PR E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O13 Cu1 O42 177.13(14) . .
O13 Cu1 Cu3 90.19(9) . .
O42 Cu1 Cu3 91.50(9) . .
O13 Cu1 Cu7 43.68(9) . .
O42 Cu1 Cu7 133.49(10) . .
Cu3 Cu1 Cu7 119.69(2) . .
O13 Cu1 Cu11 133.45(10) . .
O42 Cu1 Cu11 43.72(9) . .
Cu3 Cu1 Cu11 120.62(3) . .
Cu7 Cu1 Cu11 89.78(3) . .
O22 Cu2 O12 176.89(13) . .
O22 Cu2 Cu6 89.00(9) . .
O12 Cu2 Cu6 91.65(10) . .
O22 Cu2 Cu5 43.96(9) . .
O12 Cu2 Cu5 133.40(9) . .
Cu6 Cu2 Cu5 118.40(3) . .
O22 Cu2 Cu3 133.88(9) . .
O12 Cu2 Cu3 43.52(9) . .
Cu6 Cu2 Cu3 121.03(3) . .
Cu5 Cu2 Cu3 89.92(2) . .
O41 Cu3 O12 176.81(13) . .
O41 Cu3 Cu1 89.58(9) . .
O12 Cu3 Cu1 90.90(9) . .
O41 Cu3 Cu12 43.81(8) . .
O12 Cu3 Cu12 133.55(9) . .
Cu1 Cu3 Cu12 118.28(3) . .
O41 Cu3 Cu2 133.63(9) . .
O12 Cu3 Cu2 43.76(8) . .
Cu1 Cu3 Cu2 119.86(3) . .
Cu12 Cu3 Cu2 89.82(2) . .
O31 Cu4 O11 177.49(14) . .
O31 Cu4 Cu9 44.51(8) . 2_776
O11 Cu4 Cu9 133.25(9) . 2_776
O31 Cu4 Cu7 91.18(8) . .
O11 Cu4 Cu7 89.55(8) . .
Cu9 Cu4 Cu7 120.27(3) 2_776 .
O31 Cu4 Cu6 135.31(9) . .
O11 Cu4 Cu6 42.53(8) . .
Cu9 Cu4 Cu6 90.83(2) 2_776 .
Cu7 Cu4 Cu6 119.94(3) . .
O33 Cu5 O22 177.45(13) 2_776 .
O33 Cu5 Cu8 90.52(9) 2_776 2_776
O22 Cu5 Cu8 90.15(9) . 2_776
O33 Cu5 Cu2 133.85(9) 2_776 .
O22 Cu5 Cu2 43.98(8) . .
Cu8 Cu5 Cu2 120.78(3) 2_776 .
O33 Cu5 Cu12 43.77(9) 2_776 .
O22 Cu5 Cu12 134.08(9) . .
Cu8 Cu5 Cu12 121.60(3) 2_776 .
Cu2 Cu5 Cu12 90.11(2) . .
O11 Cu6 O21 175.12(13) . .
O11 Cu6 Cu10 131.51(10) . 2_776
O21 Cu6 Cu10 44.23(9) . 2_776
O11 Cu6 Cu2 88.56(9) . .
O21 Cu6 Cu2 92.53(10) . .
Cu10 Cu6 Cu2 120.51(3) 2_776 .
O11 Cu6 Cu4 42.58(10) . .
O21 Cu6 Cu4 133.33(10) . .
Cu10 Cu6 Cu4 89.11(3) 2_776 .
Cu2 Cu6 Cu4 118.67(2) . .
O13 Cu7 O32 177.05(13) . .
O13 Cu7 Cu4 91.79(8) . .
O32 Cu7 Cu4 89.58(8) . .
O13 Cu7 Cu1 43.62(9) . .
O32 Cu7 Cu1 133.56(9) . .
Cu4 Cu7 Cu1 120.80(3) . .
O13 Cu7 Cu8 133.91(9) . .
O32 Cu7 Cu8 43.27(9) . .
Cu4 Cu7 Cu8 118.91(3) . .
Cu1 Cu7 Cu8 90.29(2) . .
O23 Cu8 O32 176.35(13) 2_776 .
O23 Cu8 Cu5 90.25(9) 2_776 2_776
O32 Cu8 Cu5 90.41(9) . 2_776
O23 Cu8 Cu11 44.11(9) 2_776 .
O32 Cu8 Cu11 132.88(10) . .
Cu5 Cu8 Cu11 120.26(3) 2_776 .
O23 Cu8 Cu7 133.59(10) 2_776 .
O32 Cu8 Cu7 43.37(9) . .
Cu5 Cu8 Cu7 119.47(2) 2_776 .
Cu11 Cu8 Cu7 89.52(3) . .
O43 Cu9 O31 174.53(14) . 2_776
O43 Cu9 Cu4 131.01(10) . 2_776
O31 Cu9 Cu4 44.37(9) 2_776 2_776
O43 Cu9 Cu12 86.82(9) . .
O31 Cu9 Cu12 94.20(9) 2_776 .
Cu4 Cu9 Cu12 122.62(2) 2_776 .
O43 Cu9 Cu10 42.08(10) . .
O31 Cu9 Cu10 133.53(10) 2_776 .
Cu4 Cu9 Cu10 89.16(3) 2_776 .
Cu12 Cu9 Cu10 117.64(3) . .
O43 Cu10 O21 177.30(11) . 2_776
O43 Cu10 Cu6 132.93(9) . 2_776
O21 Cu10 Cu6 44.69(9) 2_776 2_776
O43 Cu10 Cu11 88.90(10) . .
O21 Cu10 Cu11 91.90(10) 2_776 .
Cu6 Cu10 Cu11 122.03(3) 2_776 .
O43 Cu10 Cu9 42.20(9) . .
O21 Cu10 Cu9 135.53(9) 2_776 .
Cu6 Cu10 Cu9 90.88(2) 2_776 .
Cu11 Cu10 Cu9 120.43(3) . .
O42 Cu11 O23 176.88(11) . 2_776
O42 Cu11 Cu10 92.32(10) . .
O23 Cu11 Cu10 88.51(10) 2_776 .
O42 Cu11 Cu8 133.70(9) . .
O23 Cu11 Cu8 43.57(9) 2_776 .
Cu10 Cu11 Cu8 117.93(3) . .
O42 Cu11 Cu1 43.28(9) . .
O23 Cu11 Cu1 133.94(9) 2_776 .
Cu10 Cu11 Cu1 120.08(3) . .
Cu8 Cu11 Cu1 90.41(2) . .
O41 Cu12 O33 176.80(13) . 2_776
O41 Cu12 Cu9 93.98(9) . .
O33 Cu12 Cu9 86.51(9) 2_776 .
O41 Cu12 Cu3 43.80(9) . .
O33 Cu12 Cu3 133.61(9) 2_776 .
Cu9 Cu12 Cu3 122.92(3) . .
O41 Cu12 Cu5 133.95(9) . .
O33 Cu12 Cu5 43.49(9) 2_776 .
Cu9 Cu12 Cu5 117.09(3) . .
Cu3 Cu12 Cu5 90.16(2) . .
O11 Si1 O12 108.65(16) . .
O11 Si1 O13 110.53(16) . .
O12 Si1 O13 109.38(15) . .
O11 Si1 N1 108.38(17) . .
O12 Si1 N1 112.81(19) . .
O13 Si1 N1 107.10(16) . .
O21 Si2 O23 108.63(17) . .
O21 Si2 O22 110.68(16) . .
O23 Si2 O22 109.34(16) . .
O21 Si2 N2 109.06(17) . .
O23 Si2 N2 112.39(17) . .
O22 Si2 N2 106.75(17) . .
O33 Si3 O32 110.74(16) . .
O33 Si3 O31 108.90(15) . .
O32 Si3 O31 109.00(16) . .
O33 Si3 N3 110.74(18) . .
O32 Si3 N3 106.34(16) . .
O31 Si3 N3 111.09(17) . .
O43 Si4 O42 110.08(17) . .
O43 Si4 O41 109.12(15) . .
O42 Si4 O41 109.33(16) . .
O43 Si4 N4 107.15(17) . .
O42 Si4 N4 108.48(16) . .
O41 Si4 N4 112.66(17) . .
N1 Si11 C113 108.1(2) . .
N1 Si11 C111 112.1(2) . .
C113 Si11 C111 108.6(3) . .
N1 Si11 C112 108.77(19) . .
C113 Si11 C112 111.2(3) . .
C111 Si11 C112 108.1(3) . .
N2 Si21 C212 109.6(2) . .
N2 Si21 C213 112.2(2) . .
C212 Si21 C213 107.9(3) . .
N2 Si21 C211 109.3(2) . .
C212 Si21 C211 109.9(3) . .
C213 Si21 C211 107.9(2) . .
N3 Si31 C313 110.0(2) . .
N3 Si31 C311 109.1(2) . .
C313 Si31 C311 109.6(3) . .
N3 Si31 C312 111.0(2) . .
C313 Si31 C312 109.2(3) . .
C311 Si31 C312 107.8(2) . .
N4 Si41 C412 109.9(2) . .
N4 Si41 C413 112.0(2) . .
C412 Si41 C413 107.0(3) . .
N4 Si41 C411 109.8(2) . .
C412 Si41 C411 109.4(3) . .
C413 Si41 C411 108.7(2) . .
C11 N1 Si1 118.9(3) . .
C11 N1 Si11 116.8(3) . .
Si1 N1 Si11 124.20(19) . .
C21 N2 Si2 119.0(3) . .
C21 N2 Si21 118.7(3) . .
Si2 N2 Si21 122.2(2) . .
C31 N3 Si3 118.5(3) . .
C31 N3 Si31 118.7(3) . .
Si3 N3 Si31 122.9(2) . .
C41 N4 Si4 116.2(3) . .
C41 N4 Si41 121.9(3) . .
Si4 N4 Si41 121.9(2) . .
Si1 O11 Cu6 127.49(19) . .
Si1 O11 Cu4 125.18(15) . .
Cu6 O11 Cu4 94.88(13) . .
Si1 O12 Cu3 124.28(16) . .
Si1 O12 Cu2 123.43(16) . .
Cu3 O12 Cu2 92.71(14) . .
Si1 O13 Cu1 125.23(19) . .
Si1 O13 Cu7 122.64(16) . .
Cu1 O13 Cu7 92.70(12) . .
Si2 O21 Cu10 124.26(18) . 2_776
Si2 O21 Cu6 122.36(16) . .
Cu10 O21 Cu6 91.08(13) 2_776 .
Si2 O22 Cu5 124.85(18) . .
Si2 O22 Cu2 125.40(19) . .
Cu5 O22 Cu2 92.06(11) . .
Si2 O23 Cu8 125.31(17) . 2_776
Si2 O23 Cu11 126.46(19) . 2_776
Cu8 O23 Cu11 92.32(13) 2_776 2_776
Si3 O31 Cu4 124.44(16) . .
Si3 O31 Cu9 121.42(18) . 2_776
Cu4 O31 Cu9 91.12(13) . 2_776
Si3 O32 Cu8 123.90(18) . .
Si3 O32 Cu7 125.65(15) . .
Cu8 O32 Cu7 93.36(13) . .
Si3 O33 Cu5 124.13(16) . 2_776
Si3 O33 Cu12 128.90(16) . 2_776
Cu5 O33 Cu12 92.75(14) 2_776 2_776
Si4 O41 Cu3 125.41(19) . .
Si4 O41 Cu12 120.80(18) . .
Cu3 O41 Cu12 92.39(11) . .
Si4 O42 Cu1 123.98(16) . .
Si4 O42 Cu11 121.81(18) . .
Cu1 O42 Cu11 93.00(13) . .
Si4 O43 Cu10 126.32(19) . .
Si4 O43 Cu9 128.66(17) . .
Cu10 O43 Cu9 95.72(14) . .
C16 C11 C12 122.0(4) . .
C16 C11 N1 119.8(5) . .
C12 C11 N1 118.2(4) . .
C11 C12 C13 117.3(5) . .
C11 C12 C121 124.2(4) . .
C13 C12 C121 118.4(5) . .
C14 C13 C12 121.2(6) . .
C15 C14 C13 120.6(5) . .
C14 C15 C16 121.9(6) . .
C11 C16 C15 116.9(5) . .
C11 C16 C161 124.6(4) . .
C15 C16 C161 118.5(5) . .
C22 C21 C26 120.4(4) . .
C22 C21 N2 119.6(4) . .
C26 C21 N2 119.9(4) . .
C23 C22 C21 117.8(5) . .
C23 C22 C221 119.3(5) . .
C21 C22 C221 123.0(4) . .
C24 C23 C22 122.5(5) . .
C25 C24 C23 119.3(5) . .
C24 C25 C26 122.0(5) . .
C25 C26 C21 117.9(5) . .
C25 C26 C261 118.6(5) . .
C21 C26 C261 123.5(4) . .
C32 C31 C36 121.2(4) . .
C32 C31 N3 119.8(4) . .
C36 C31 N3 118.9(4) . .
C31 C32 C33 118.1(5) . .
C31 C32 C321 122.8(4) . .
C33 C32 C321 119.1(5) . .
C34 C33 C32 122.0(5) . .
C35 C34 C33 118.9(5) . .
C34 C35 C36 122.8(5) . .
C35 C36 C31 117.0(5) . .
C35 C36 C361 118.9(4) . .
C31 C36 C361 124.1(4) . .
C42 C41 C46 120.0(5) . .
C42 C41 N4 120.6(4) . .
C46 C41 N4 119.4(4) . .
C43 C42 C41 118.6(5) . .
C43 C42 C421 118.2(5) . .
C41 C42 C421 123.2(5) . .
C44 C43 C42 121.2(5) . .
C45 C44 C43 118.9(6) . .
C44 C45 C46 123.3(5) . .
C45 C46 C41 118.0(5) . .
C45 C46 C461 118.8(5) . .
C41 C46 C461 123.2(5) . .
C12 C121 C122 113.5(5) . .
C12 C121 C123 110.8(5) . .
C122 C121 C123 109.2(5) . .
C162 C161 C163 111.2(6) . .
C162 C161 C16 111.2(5) . .
C163 C161 C16 111.1(5) . .
C22 C221 C222 112.2(4) . .
C22 C221 C223 111.4(5) . .
C222 C221 C223 110.6(5) . .
C26 C261 C262 109.9(5) . .
C26 C261 C263 113.4(4) . .
C262 C261 C263 108.7(4) . .
C32 C321 C323 111.3(4) . .
C32 C321 C322 112.1(5) . .
C323 C321 C322 109.0(4) . .
C36 C361 C363 113.1(4) . .
C36 C361 C362 111.2(4) . .
C363 C361 C362 109.2(4) . .
C42 C421 C422 112.0(4) . .
C42 C421 C423 111.3(5) . .
C422 C421 C423 109.7(4) . .
C63 C62 C61 123.3(13) . .
C64 C63 C62 112(2) . .
C63 C64 C65 122(3) . .
C66 C65 C64 130(2) . .
C61A C62A C63A 102.5(19) . .
C64A C63A C62A 130(3) . .
C63A C64A C65A 133.7(19) . .
C66A C65A C64A 106.1(11) . .
C462 C461 C463 110.4(4) . .
C462 C461 C46 112.9(4) . .
C463 C461 C46 111.1(4) . .
C71 C72 C73 149(4) . .
C74 C73 C72 149(3) . .
C75 C74 C73 125(2) . .
C76 C75 C74 100(3) . .
C71A C72A C73A 105(2) . .
C72A C73A C74A 135(3) . .
C73A C74A C75A 150(3) . .
C76A C75A C74A 106(2) . .
C73B C72B C71B 166(3) . .
C72B C73B C74B 138(3) . .
C75B C74B C73B 144(4) . .
C74B C75B C76B 126(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O13 1.843(3) .
Cu1 O42 1.844(3) .
Cu1 Cu3 2.6418(8) .
Cu1 Cu7 2.6688(9) .
Cu1 Cu11 2.6862(8) .
Cu2 O22 1.857(3) .
Cu2 O12 1.865(3) .
Cu2 Cu6 2.6372(8) .
Cu2 Cu5 2.6731(9) .
Cu2 Cu3 2.6933(7) .
Cu3 O41 1.853(3) .
Cu3 O12 1.857(3) .
Cu3 Cu12 2.6742(8) .
Cu4 O31 1.839(3) .
Cu4 O11 1.847(3) .
Cu4 Cu9 2.6297(8) 2_776
Cu4 Cu7 2.6434(7) .
Cu4 Cu6 2.7204(8) .
Cu5 O33 1.847(3) 2_776
Cu5 O22 1.857(3) .
Cu5 Cu8 2.6534(8) 2_776
Cu5 Cu12 2.6809(7) .
Cu6 O11 1.846(3) .
Cu6 O21 1.850(3) .
Cu6 Cu10 2.6296(8) 2_776
Cu7 O13 1.845(3) .
Cu7 O32 1.854(3) .
Cu7 Cu8 2.6951(8) .
Cu8 O23 1.843(3) 2_776
Cu8 O32 1.850(3) .
Cu8 Cu5 2.6534(8) 2_776
Cu8 Cu11 2.6721(9) .
Cu9 O43 1.835(3) .
Cu9 O31 1.844(3) 2_776
Cu9 Cu4 2.6297(8) 2_776
Cu9 Cu12 2.6366(8) .
Cu9 Cu10 2.7183(8) .
Cu10 O43 1.831(3) .
Cu10 O21 1.835(3) 2_776
Cu10 Cu6 2.6296(8) 2_776
Cu10 Cu11 2.6366(9) .
Cu11 O42 1.859(3) .
Cu11 O23 1.861(3) 2_776
Cu12 O41 1.853(3) .
Cu12 O33 1.857(3) 2_776
Si1 O11 1.624(3) .
Si1 O12 1.634(3) .
Si1 O13 1.647(3) .
Si1 N1 1.704(4) .
Si2 O21 1.632(3) .
Si2 O23 1.634(3) .
Si2 O22 1.635(3) .
Si2 N2 1.716(3) .
Si3 O33 1.626(3) .
Si3 O32 1.635(3) .
Si3 O31 1.643(3) .
Si3 N3 1.707(4) .
Si4 O43 1.631(3) .
Si4 O42 1.638(3) .
Si4 O41 1.643(3) .
Si4 N4 1.715(3) .
Si11 N1 1.761(4) .
Si11 C113 1.860(6) .
Si11 C111 1.871(6) .
Si11 C112 1.875(5) .
Si21 N2 1.744(4) .
Si21 C212 1.855(5) .
Si21 C213 1.862(5) .
Si21 C211 1.875(4) .
Si31 N3 1.743(4) .
Si31 C313 1.855(5) .
Si31 C311 1.859(5) .
Si31 C312 1.867(5) .
Si41 N4 1.752(4) .
Si41 C412 1.850(5) .
Si41 C413 1.865(5) .
Si41 C411 1.866(5) .
N1 C11 1.467(5) .
N2 C21 1.466(5) .
N3 C31 1.464(5) .
N4 C41 1.452(6) .
O21 Cu10 1.835(3) 2_776
O23 Cu8 1.843(3) 2_776
O23 Cu11 1.861(3) 2_776
O31 Cu9 1.844(3) 2_776
O33 Cu5 1.847(3) 2_776
O33 Cu12 1.857(3) 2_776
C11 C16 1.390(7) .
C11 C12 1.398(7) .
C12 C13 1.402(6) .
C12 C121 1.501(7) .
C13 C14 1.361(8) .
C14 C15 1.342(7) .
C15 C16 1.408(6) .
C16 C161 1.517(7) .
C21 C22 1.406(6) .
C21 C26 1.419(6) .
C22 C23 1.377(6) .
C22 C221 1.509(7) .
C23 C24 1.370(7) .
C24 C25 1.363(7) .
C25 C26 1.383(6) .
C26 C261 1.521(7) .
C31 C32 1.389(6) .
C31 C36 1.415(6) .
C32 C33 1.389(6) .
C32 C321 1.505(6) .
C33 C34 1.374(6) .
C34 C35 1.357(7) .
C35 C36 1.393(6) .
C36 C361 1.503(6) .
C41 C42 1.402(6) .
C41 C46 1.410(6) .
C42 C43 1.394(7) .
C42 C421 1.513(6) .
C43 C44 1.381(7) .
C44 C45 1.349(7) .
C45 C46 1.375(7) .
C46 C461 1.529(7) .
C121 C122 1.538(7) .
C121 C123 1.549(7) .
C161 C162 1.499(7) .
C161 C163 1.517(7) .
C221 C222 1.519(7) .
C221 C223 1.539(7) .
C261 C262 1.522(7) .
C261 C263 1.522(6) .
C321 C323 1.528(7) .
C321 C322 1.541(7) .
C361 C363 1.514(7) .
C361 C362 1.546(6) .
C421 C422 1.526(7) .
C421 C423 1.537(6) .
C61 C62 1.59(2) .
C62 C63 1.408(19) .
C63 C64 1.16(2) .
C64 C65 1.36(2) .
C65 C66 1.290(19) .
C61A C62A 1.38(2) .
C62A C63A 1.60(3) .
C63A C64A 1.36(3) .
C64A C65A 1.59(2) .
C65A C66A 1.569(17) .
C461 C462 1.514(7) .
C461 C463 1.528(6) .
C71 C72 1.14(3) .
C72 C73 1.67(3) .
C73 C74 1.60(3) .
C74 C75 1.48(3) .
C75 C76 1.35(3) .
C71A C72A 1.45(3) .
C72A C73A 1.49(3) .
C73A C74A 1.61(3) .
C74A C75A 1.65(3) .
C75A C76A 1.54(3) .
C71B C72B 1.58(4) .
C72B C73B 1.53(3) .
C73B C74B 1.64(4) .
C74B C75B 1.26(3) .
C75B C76B 1.35(3) .
