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#$Date: 2025-01-06 14:33:30 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717529.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_7717529
loop_
_publ_author_name
'Bilyachenko, Alexey N.'
'Khrustalev, Victor N.'
'Huang, Zhibin'
'Shul'pina, Lidia S.'
'Dorovatovskii, Pavel V.'
'Shubina, Elena S.'
'Ikonnikov, Nikolay S.'
'Lobanov, Nikolai N.'
'Ragimov, Karim'
'Sun, Di'
_publ_section_title
;
 An octanuclear 3-phenyl-5-(2-pyridyl)pyrazolate/phenylsilsesquioxane
 complex: synthesis, unique structure, and catalytic activity.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19102
_journal_page_last               19106
_journal_paper_doi               10.1039/d4dt02690j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C122 H106 Cu8 N14 O24 Si10'
_chemical_formula_sum            'C122 H106 Cu8 N14 O24 Si10'
_chemical_formula_weight         2941.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.086(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6459(12)
_cell_length_b                   18.9911(14)
_cell_length_c                   24.7090(19)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.15
_cell_volume                     7017.8(9)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75270
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40179
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        26.848
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.151
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12379
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1370
_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)+300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.2984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10171
_reflns_number_total             12379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02690j3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717529--7717532.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717529
_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   0.873
_shelx_estimated_absorpt_t_max   0.955
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.70516(10) 0.62127(8) 0.56960(6) 0.0276(4) Uani 1 1 d . . . . .
Cu2 Cu 0.54458(10) 0.53617(8) 0.57268(6) 0.0253(4) Uani 1 1 d . . . . .
Cu3 Cu 0.40565(10) 0.42608(8) 0.55013(6) 0.0260(4) Uani 1 1 d . . . . .
Cu4 Cu 0.26056(11) 0.32552(8) 0.56147(6) 0.0309(4) Uani 1 1 d . . . . .
Si1 Si 0.4938(2) 0.69043(17) 0.52339(13) 0.0261(7) Uani 1 1 d . . . . .
Si2 Si 0.3431(2) 0.58979(18) 0.52135(13) 0.0269(7) Uani 1 1 d . . . . .
Si3 Si 0.2667(2) 0.54212(19) 0.39894(13) 0.0281(8) Uani 1 1 d . . . . .
Si4 Si 0.4035(2) 0.60560(18) 0.35426(13) 0.0282(8) Uani 1 1 d . . . . .
Si5 Si 0.5247(3) 0.72040(18) 0.40849(14) 0.0315(8) Uani 1 1 d . . . . .
O1 O 0.3917(6) 0.6643(4) 0.5175(3) 0.0276(18) Uani 1 1 d . . . . .
O2 O 0.2677(5) 0.5716(4) 0.4614(3) 0.0265(18) Uani 1 1 d . . . . .
O3 O 0.3056(6) 0.6024(4) 0.3659(3) 0.0307(19) Uani 1 1 d . . . . .
O4 O 0.4402(6) 0.6862(5) 0.3594(3) 0.034(2) Uani 1 1 d . . . . .
O5 O 0.4898(6) 0.7304(4) 0.4652(3) 0.0307(19) Uani 1 1 d . . . . .
O6 O 0.5572(5) 0.6227(4) 0.5336(3) 0.0248(17) Uani 1 1 d . . . . .
O7 O 0.4149(6) 0.5273(4) 0.5355(3) 0.0275(18) Uani 1 1 d . . . . .
O8 O 0.3223(6) 0.4708(5) 0.4040(3) 0.0300(19) Uani 1 1 d . . . . .
O9 O 0.4725(6) 0.5577(4) 0.4015(3) 0.0280(19) Uani 1 1 d . . . . .
O10 O 0.6078(6) 0.6680(4) 0.4230(3) 0.032(2) Uani 1 1 d . . . . .
O11 O 0.5199(6) 0.5834(5) 0.6535(3) 0.034(2) Uani 1 1 d . . . . .
O12 O 0.2820(6) 0.4168(5) 0.5032(3) 0.032(2) Uani 1 1 d . . . . .
H12O H 0.2471 0.4550 0.5007 0.048 Uiso 1 1 d R U . . .
N1 N 0.4499(9) 0.5780(6) 0.7235(5) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.3242(9) 0.3413(6) 0.6886(4) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.2606(8) 0.3495(6) 0.6374(5) 0.037(3) Uani 1 1 d . . . . .
N4 N 0.1272(7) 0.3485(6) 0.5458(4) 0.034(3) Uani 1 1 d . . . . .
N5 N 0.2368(7) 0.2619(5) 0.4945(4) 0.030(2) Uani 1 1 d . . . . .
N6 N 0.2518(7) 0.2888(6) 0.4481(4) 0.032(2) Uani 1 1 d . . . . .
N7 N 0.2662(9) 0.3322(7) 0.3531(5) 0.0480(16) Uani 1 1 d . . . . .
C1 C 0.5269(7) 0.7606(7) 0.5789(5) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.5740(9) 0.8192(7) 0.5691(6) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.5875 0.8232 0.5342 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6017(10) 0.8723(8) 0.6101(6) 0.043(4) Uani 1 1 d . . . . .
H3 H 0.6319 0.9128 0.6024 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5850(10) 0.8653(8) 0.6614(6) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.6038 0.9012 0.6892 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5409(10) 0.8066(8) 0.6731(6) 0.044(4) Uani 1 1 d . . . . .
H5 H 0.5300 0.8014 0.7087 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5134(10) 0.7557(8) 0.6314(5) 0.040(3) Uani 1 1 d . . . . .
H6 H 0.4835 0.7152 0.6395 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2851(8) 0.6012(7) 0.5758(5) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.2817(8) 0.6675(7) 0.5998(5) 0.031(3) Uani 1 1 d . . . . .
H8 H 0.3100 0.7061 0.5876 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2376(9) 0.6794(8) 0.6419(5) 0.037(3) Uani 1 1 d . . . . .
H9 H 0.2359 0.7250 0.6573 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1979(10) 0.6235(8) 0.6595(6) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.1714 0.6296 0.6892 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1955(11) 0.5571(8) 0.6344(6) 0.045(4) Uani 1 1 d . . . . .
H11 H 0.1631 0.5198 0.6447 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2397(10) 0.5461(7) 0.5951(6) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.2402 0.5001 0.5800 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1503(10) 0.5240(9) 0.3586(6) 0.0502(17) Uani 1 1 d . . . . .
C14 C 0.1026(10) 0.4678(9) 0.3729(6) 0.0502(17) Uani 1 1 d . . . . .
H14 H 0.1316 0.4403 0.4052 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0152(10) 0.4501(9) 0.3426(6) 0.0502(17) Uani 1 1 d . . . . .
H15 H -0.0160 0.4133 0.3547 0.060 Uiso 1 1 calc R U . . .
C16 C -0.0255(10) 0.4895(9) 0.2927(6) 0.0502(17) Uani 1 1 d . . . . .
H16 H -0.0836 0.4767 0.2698 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0162(10) 0.5446(9) 0.2770(6) 0.0502(17) Uani 1 1 d . . . . .
H17 H -0.0137 0.5718 0.2447 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1045(10) 0.5619(9) 0.3088(6) 0.0502(17) Uani 1 1 d . . . . .
H18 H 0.1340 0.5997 0.2967 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3916(10) 0.5754(7) 0.2803(5) 0.0349(12) Uani 1 1 d . . . . .
C20 C 0.3132(10) 0.5370(7) 0.2505(5) 0.0349(12) Uani 1 1 d . . . . .
H20 H 0.2688 0.5281 0.2689 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3003(10) 0.5129(7) 0.1970(5) 0.0349(12) Uani 1 1 d . . . . .
H21 H 0.2480 0.4869 0.1784 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3642(9) 0.5265(7) 0.1697(5) 0.0349(12) Uani 1 1 d . . . . .
H22 H 0.3571 0.5089 0.1327 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4390(10) 0.5663(7) 0.1972(5) 0.0349(12) Uani 1 1 d . . . . .
H23 H 0.4829 0.5773 0.1789 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4483(10) 0.5900(7) 0.2524(5) 0.0349(12) Uani 1 1 d . . . . .
H24 H 0.4988 0.6182 0.2705 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5598(12) 0.8072(7) 0.3827(6) 0.052(3) Uani 0.5 1 d D . P A 1
C26 C 0.6312(11) 0.8213(8) 0.3613(5) 0.052(3) Uani 0.5 1 d D . P A 1
H26 H 0.6688 0.7841 0.3563 0.062 Uiso 0.5 1 calc R U P A 1
C27 C 0.6474(10) 0.8901(9) 0.3470(6) 0.052(3) Uani 0.5 1 d D . P A 1
H27 H 0.6959 0.8997 0.3324 0.062 Uiso 0.5 1 calc R U P A 1
C28 C 0.5922(13) 0.9448(7) 0.3543(7) 0.052(3) Uani 0.5 1 d D . P A 1
H28 H 0.6032 0.9917 0.3446 0.062 Uiso 0.5 1 calc R U P A 1
C29 C 0.5208(12) 0.9307(8) 0.3757(8) 0.052(3) Uani 0.5 1 d D . P A 1
H29 H 0.4833 0.9680 0.3806 0.062 Uiso 0.5 1 calc R U P A 1
C30 C 0.5047(11) 0.8620(9) 0.3900(7) 0.052(3) Uani 0.5 1 d D . P A 1
H30 H 0.4561 0.8524 0.4046 0.062 Uiso 0.5 1 calc R U P A 1
C25A C 0.5353(10) 0.8106(7) 0.3840(6) 0.052(3) Uani 0.5 1 d D . P A 2
C26A C 0.4893(8) 0.8256(7) 0.3277(6) 0.052(3) Uani 0.5 1 d D . P A 2
H26A H 0.4584 0.7892 0.3033 0.062 Uiso 0.5 1 calc R U P A 2
C27A C 0.4885(10) 0.8941(8) 0.3071(5) 0.052(3) Uani 0.5 1 d D . P A 2
H27A H 0.4572 0.9043 0.2687 0.062 Uiso 0.5 1 calc R U P A 2
C28A C 0.5339(13) 0.9476(7) 0.3428(7) 0.052(3) Uani 0.5 1 d D . P A 2
H28A H 0.5334 0.9942 0.3288 0.062 Uiso 0.5 1 calc R U P A 2
C29A C 0.5799(13) 0.9326(7) 0.3991(6) 0.052(3) Uani 0.5 1 d D . P A 2
H29A H 0.6108 0.9690 0.4234 0.062 Uiso 0.5 1 calc R U P A 2
C30A C 0.5806(12) 0.8641(8) 0.4197(5) 0.052(3) Uani 0.5 1 d D . P A 2
H30A H 0.6120 0.8539 0.4580 0.062 Uiso 0.5 1 calc R U P A 2
C31 C 0.4695(9) 0.5574(8) 0.6758(5) 0.036(3) Uani 1 1 d . . . . .
H31 H 0.4389 0.5167 0.6577 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4944(14) 0.6390(8) 0.7527(6) 0.059(5) Uani 1 1 d . . . . .
H32A H 0.5339 0.6585 0.7321 0.088 Uiso 1 1 calc R U . . .
H32B H 0.5299 0.6257 0.7910 0.088 Uiso 1 1 calc R U . . .
H32C H 0.4499 0.6743 0.7548 0.088 Uiso 1 1 calc R U . . .
C33 C 0.3898(10) 0.5402(9) 0.7475(6) 0.047(4) Uani 1 1 d . . . . .
H33A H 0.3659 0.4991 0.7240 0.070 Uiso 1 1 calc R U . . .
H33B H 0.3404 0.5712 0.7490 0.070 Uiso 1 1 calc R U . . .
H33C H 0.4222 0.5247 0.7859 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1801(10) 0.3609(7) 0.6460(5) 0.038(3) Uani 1 1 d . . . . .
C35 C 0.1893(11) 0.3643(9) 0.7027(6) 0.047(4) Uani 1 1 d . . . . .
H35 H 0.1452 0.3746 0.7210 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2801(11) 0.3489(8) 0.7272(6) 0.047(4) Uani 1 1 d . . . . .
C37 C 0.1058(10) 0.3655(8) 0.5929(5) 0.042(4) Uani 1 1 d . . . . .
C38 C 0.0205(11) 0.3854(9) 0.5908(6) 0.051(4) Uani 1 1 d . . . . .
H39 H 0.0058 0.3978 0.6242 0.061 Uiso 1 1 calc R U . . .
C39 C -0.0450(11) 0.3870(10) 0.5371(6) 0.057(5) Uani 1 1 d . . . . .
H40 H -0.1048 0.4005 0.5339 0.068 Uiso 1 1 calc R U . . .
C40 C -0.0203(10) 0.3684(9) 0.4892(6) 0.046(4) Uani 1 1 d . . . . .
H41 H -0.0630 0.3682 0.4528 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0639(10) 0.3512(9) 0.4956(5) 0.046(4) Uani 1 1 d . . . . .
H42 H 0.0806 0.3399 0.4626 0.055 Uiso 1 1 calc R U . . .
C42 C 0.3333(8) 0.3406(6) 0.7886(3) 0.082(3) Uani 1 1 d D . . . .
C43 C 0.4069(8) 0.2955(5) 0.8029(4) 0.082(3) Uani 1 1 d D . . . .
H43 H 0.4243 0.2715 0.7741 0.098 Uiso 1 1 calc R U . . .
C44 C 0.4551(7) 0.2855(6) 0.8597(5) 0.082(3) Uani 1 1 d D . . . .
H44 H 0.5053 0.2548 0.8694 0.098 Uiso 1 1 calc R U . . .
C45 C 0.4297(8) 0.3207(7) 0.9020(3) 0.082(3) Uani 1 1 d D . . . .
H45 H 0.4625 0.3139 0.9407 0.098 Uiso 1 1 calc R U . . .
C46 C 0.3561(9) 0.3658(6) 0.8877(4) 0.082(3) Uani 1 1 d D . . . .
H46 H 0.3387 0.3897 0.9166 0.098 Uiso 1 1 calc R U . . .
C47 C 0.3078(7) 0.3757(6) 0.8310(5) 0.082(3) Uani 1 1 d D . . . .
H47 H 0.2577 0.4065 0.8213 0.098 Uiso 1 1 calc R U . . .
C48 C 0.2190(10) 0.2434(7) 0.4059(5) 0.035(3) Uani 1 1 d . . . . .
C49 C 0.1841(9) 0.1845(7) 0.4237(6) 0.033(3) Uani 1 1 d . . . . .
H49 H 0.1581 0.1450 0.4012 0.040 Uiso 1 1 calc R U . . .
C50 C 0.1942(7) 0.1938(6) 0.4810(4) 0.023(2) Uani 1 1 d . . . . .
C51 C 0.2312(11) 0.2691(8) 0.3508(6) 0.0480(16) Uani 1 1 d . . . . .
C52 C 0.2070(11) 0.2292(9) 0.3018(6) 0.0480(16) Uani 1 1 d . . . . .
H52 H 0.1816 0.1837 0.3014 0.058 Uiso 1 1 calc R U . . .
C53 C 0.2205(11) 0.2569(8) 0.2541(6) 0.0480(16) Uani 1 1 d . . . . .
H53 H 0.2060 0.2305 0.2199 0.058 Uiso 1 1 calc R U . . .
C54 C 0.2562(11) 0.3249(8) 0.2563(6) 0.0480(16) Uani 1 1 d . . . . .
H54 H 0.2636 0.3460 0.2231 0.058 Uiso 1 1 calc R U . . .
C55 C 0.2801(11) 0.3607(9) 0.3062(6) 0.0480(16) Uani 1 1 d . . . . .
H55 H 0.3068 0.4060 0.3082 0.058 Uiso 1 1 calc R U . . .
C56 C 0.1626(10) 0.1521(9) 0.5222(7) 0.049(2) Uani 0.5 1 d D . P B 1
C57 C 0.1466(9) 0.1775(7) 0.5713(7) 0.049(2) Uani 0.5 1 d D . P B 1
H57 H 0.1556 0.2259 0.5810 0.058 Uiso 0.5 1 calc R U P B 1
C58 C 0.1172(10) 0.1317(9) 0.6063(6) 0.049(2) Uani 0.5 1 d D . P B 1
H58 H 0.1063 0.1490 0.6398 0.058 Uiso 0.5 1 calc R U P B 1
C59 C 0.1039(12) 0.0606(9) 0.5922(7) 0.049(2) Uani 0.5 1 d D . P B 1
H59 H 0.0839 0.0294 0.6160 0.058 Uiso 0.5 1 calc R U P B 1
C60 C 0.1200(13) 0.0352(7) 0.5431(8) 0.049(2) Uani 0.5 1 d D . P B 1
H60 H 0.1110 -0.0132 0.5335 0.058 Uiso 0.5 1 calc R U P B 1
C61 C 0.1493(12) 0.0810(9) 0.5081(6) 0.049(2) Uani 0.5 1 d D . P B 1
H61 H 0.1602 0.0638 0.4746 0.058 Uiso 0.5 1 calc R U P B 1
C56A C 0.1712(10) 0.1552(8) 0.5217(6) 0.049(2) Uani 0.5 1 d D . P B 2
C57A C 0.2090(8) 0.1657(7) 0.5797(7) 0.049(2) Uani 0.5 1 d D . P B 2
H57A H 0.2535 0.2008 0.5929 0.058 Uiso 0.5 1 calc R U P B 2
C58A C 0.1815(10) 0.1245(8) 0.6183(5) 0.049(2) Uani 0.5 1 d D . P B 2
H58A H 0.2073 0.1317 0.6578 0.058 Uiso 0.5 1 calc R U P B 2
C59A C 0.1162(12) 0.0729(9) 0.5989(6) 0.049(2) Uani 0.5 1 d D . P B 2
H59A H 0.0975 0.0449 0.6252 0.058 Uiso 0.5 1 calc R U P B 2
C60A C 0.0784(11) 0.0625(9) 0.5409(7) 0.049(2) Uani 0.5 1 d D . P B 2
H60A H 0.0339 0.0273 0.5276 0.058 Uiso 0.5 1 calc R U P B 2
C61A C 0.1059(12) 0.1036(10) 0.5022(5) 0.049(2) Uani 0.5 1 d D . P B 2
H61A H 0.0801 0.0965 0.4627 0.058 Uiso 0.5 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 0.0027 0.0018 '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 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0124 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0914 0.0795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3068 1.4067 '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
N6 Cu1 O8 171.9(4) 3_666 3_666 ?
N6 Cu1 O12 88.9(4) 3_666 3_666 ?
O8 Cu1 O12 93.9(4) 3_666 3_666 ?
N6 Cu1 N7 80.4(5) 3_666 3_666 ?
O8 Cu1 N7 94.8(4) 3_666 3_666 ?
O12 Cu1 N7 161.6(5) 3_666 3_666 ?
N6 Cu1 O6 106.8(4) 3_666 . ?
O8 Cu1 O6 80.7(3) 3_666 . ?
O12 Cu1 O6 90.7(3) 3_666 . ?
N7 Cu1 O6 106.7(5) 3_666 . ?
O9 Cu2 O6 169.8(3) 3_666 . ?
O9 Cu2 O7 81.5(3) 3_666 . ?
O6 Cu2 O7 94.6(3) . . ?
O9 Cu2 O8 94.4(4) 3_666 3_666 ?
O6 Cu2 O8 87.1(4) . 3_666 ?
O7 Cu2 O8 166.4(3) . 3_666 ?
O9 Cu2 O11 89.9(3) 3_666 . ?
O6 Cu2 O11 99.7(3) . . ?
O7 Cu2 O11 91.5(3) . . ?
O8 Cu2 O11 101.5(3) 3_666 . ?
O10 Cu3 O12 86.1(4) 3_666 . ?
O10 Cu3 O9 96.9(4) 3_666 3_666 ?
O12 Cu3 O9 175.9(4) . 3_666 ?
O10 Cu3 O7 169.6(4) 3_666 . ?
O12 Cu3 O7 95.3(4) . . ?
O9 Cu3 O7 81.2(3) 3_666 . ?
N3 Cu4 O10 95.3(4) . 3_666 ?
N3 Cu4 N5 153.7(5) . . ?
O10 Cu4 N5 97.3(4) 3_666 . ?
N3 Cu4 N4 81.0(5) . . ?
O10 Cu4 N4 164.2(4) 3_666 . ?
N5 Cu4 N4 92.3(4) . . ?
N3 Cu4 O12 117.6(4) . . ?
O10 Cu4 O12 75.2(3) 3_666 . ?
N5 Cu4 O12 87.9(4) . . ?
N4 Cu4 O12 92.8(4) . . ?
O6 Si1 O5 112.3(5) . . ?
O6 Si1 O1 108.3(5) . . ?
O5 Si1 O1 106.4(4) . . ?
O6 Si1 C1 115.6(5) . . ?
O5 Si1 C1 104.4(5) . . ?
O1 Si1 C1 109.4(5) . . ?
O7 Si2 O1 110.3(5) . . ?
O7 Si2 O2 108.3(4) . . ?
O1 Si2 O2 110.9(4) . . ?
O7 Si2 C7 113.1(5) . . ?
O1 Si2 C7 106.3(5) . . ?
O2 Si2 C7 107.9(5) . . ?
O8 Si3 O3 111.2(5) . . ?
O8 Si3 O2 111.3(4) . . ?
O3 Si3 O2 109.3(5) . . ?
O8 Si3 C13 108.4(7) . . ?
O3 Si3 C13 108.5(6) . . ?
O2 Si3 C13 108.0(6) . . ?
O9 Si4 O4 109.1(5) . . ?
O9 Si4 O3 108.2(5) . . ?
O4 Si4 O3 110.3(5) . . ?
O9 Si4 C19 112.8(5) . . ?
O4 Si4 C19 107.2(5) . . ?
O3 Si4 C19 109.3(6) . . ?
O10 Si5 O4 110.2(5) . . ?
O10 Si5 O5 109.4(5) . . ?
O4 Si5 O5 106.0(5) . . ?
O10 Si5 C25A 120.6(6) . . ?
O4 Si5 C25A 104.8(5) . . ?
O5 Si5 C25A 104.8(6) . . ?
O10 Si5 C25 108.6(7) . . ?
O4 Si5 C25 110.1(6) . . ?
O5 Si5 C25 112.4(6) . . ?
Si2 O1 Si1 136.2(6) . . ?
Si2 O2 Si3 136.9(5) . . ?
Si3 O3 Si4 128.4(6) . . ?
Si4 O4 Si5 128.3(5) . . ?
Si1 O5 Si5 139.8(6) . . ?
Si1 O6 Cu2 127.5(5) . . ?
Si1 O6 Cu1 126.7(5) . . ?
Cu2 O6 Cu1 92.1(3) . . ?
Si2 O7 Cu3 132.7(5) . . ?
Si2 O7 Cu2 126.8(5) . . ?
Cu3 O7 Cu2 96.8(4) . . ?
Si3 O8 Cu1 128.0(5) . 3_666 ?
Si3 O8 Cu2 125.3(5) . 3_666 ?
Cu1 O8 Cu2 99.1(4) 3_666 3_666 ?
Si4 O9 Cu2 128.9(5) . 3_666 ?
Si4 O9 Cu3 132.6(5) . 3_666 ?
Cu2 O9 Cu3 98.5(3) 3_666 3_666 ?
Si5 O10 Cu3 119.3(5) . 3_666 ?
Si5 O10 Cu4 137.5(5) . 3_666 ?
Cu3 O10 Cu4 101.7(4) 3_666 3_666 ?
C31 O11 Cu2 122.4(9) . . ?
Cu3 O12 Cu1 102.9(4) . 3_666 ?
Cu3 O12 Cu4 89.9(3) . . ?
Cu1 O12 Cu4 110.9(4) 3_666 . ?
Cu3 O12 H12O 116.3 . . ?
Cu1 O12 H12O 116.7 3_666 . ?
Cu4 O12 H12O 116.5 . . ?
C31 N1 C32 117.9(14) . . ?
C31 N1 C33 123.7(13) . . ?
C32 N1 C33 118.3(13) . . ?
C36 N2 N3 105.1(13) . . ?
C34 N3 N2 109.1(11) . . ?
C34 N3 Cu4 117.1(9) . . ?
N2 N3 Cu4 131.6(10) . . ?
C41 N4 C37 119.2(13) . . ?
C41 N4 Cu4 128.0(11) . . ?
C37 N4 Cu4 112.7(9) . . ?
N6 N5 C50 109.2(9) . . ?
N6 N5 Cu4 116.3(7) . . ?
C50 N5 Cu4 133.8(8) . . ?
C48 N6 N5 107.4(10) . . ?
C48 N6 Cu1 118.3(9) . 3_666 ?
N5 N6 Cu1 133.9(8) . 3_666 ?
C51 N7 C55 119.9(12) . . ?
C51 N7 Cu1 114.4(10) . 3_666 ?
C55 N7 Cu1 125.8(10) . 3_666 ?
C6 C1 C2 116.9(12) . . ?
C6 C1 Si1 123.7(10) . . ?
C2 C1 Si1 119.2(9) . . ?
C1 C2 C3 121.1(12) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.5(13) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.7(13) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.2(14) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 123.5(14) . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C8 C7 C12 115.9(12) . . ?
C8 C7 Si2 120.2(10) . . ?
C12 C7 Si2 123.9(10) . . ?
C7 C8 C9 122.5(13) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 118.2(13) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 121.0(14) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.1(14) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 122.1(13) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C14 C13 C18 115.5(13) . . ?
C14 C13 Si3 121.4(11) . . ?
C18 C13 Si3 122.9(12) . . ?
C15 C14 C13 123.8(14) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C14 C15 C16 117.2(15) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C17 C16 C15 121.8(14) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.7(14) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.8(15) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C24 C19 C20 116.9(12) . . ?
C24 C19 Si4 124.3(11) . . ?
C20 C19 Si4 118.8(10) . . ?
C21 C20 C19 122.1(14) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 119.3(13) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 119.3(12) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 118.8(13) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 123.6(14) . . ?
C19 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C30 C25 C26 120.0(2) . . ?
C30 C25 Si5 110.6(10) . . ?
C26 C25 Si5 129.4(10) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C26A C25A C30A 120.0(2) . . ?
C26A C25A Si5 116.6(8) . . ?
C30A C25A Si5 123.2(8) . . ?
C25A C26A C27A 120.0(2) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0(2) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0(2) . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0(2) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0(2) . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
O11 C31 N1 129.0(14) . . ?
O11 C31 H31 115.5 . . ?
N1 C31 H31 115.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 110.3(13) . . ?
N3 C34 C37 113.2(11) . . ?
C35 C34 C37 136.5(15) . . ?
C34 C35 C36 102.7(14) . . ?
C34 C35 H35 128.6 . . ?
C36 C35 H35 128.6 . . ?
N2 C36 C35 112.6(12) . . ?
N2 C36 C42 117.2(14) . . ?
C35 C36 C42 130.2(15) . . ?
N4 C37 C38 121.4(13) . . ?
N4 C37 C34 115.1(13) . . ?
C38 C37 C34 123.5(13) . . ?
C37 C38 C39 117.9(14) . . ?
C37 C38 H39 121.0 . . ?
C39 C38 H39 121.0 . . ?
C40 C39 C38 119.0(15) . . ?
C40 C39 H40 120.5 . . ?
C38 C39 H40 120.5 . . ?
C41 C40 C39 118.5(14) . . ?
C41 C40 H41 120.8 . . ?
C39 C40 H41 120.8 . . ?
C40 C41 N4 124.0(15) . . ?
C40 C41 H42 118.0 . . ?
N4 C41 H42 118.0 . . ?
C47 C42 C43 120.0(2) . . ?
C47 C42 C36 120.7(10) . . ?
C43 C42 C36 119.3(10) . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 120.0(2) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
N6 C48 C49 112.1(12) . . ?
N6 C48 C51 112.0(11) . . ?
C49 C48 C51 135.9(12) . . ?
C48 C49 C50 106.5(11) . . ?
C48 C49 H49 126.7 . . ?
C50 C49 H49 126.7 . . ?
C56A C50 C49 134.6(13) . . ?
C56A C50 N5 120.6(11) . . ?
C49 C50 N5 104.8(10) . . ?
C49 C50 C56 132.1(12) . . ?
N5 C50 C56 122.8(11) . . ?
N7 C51 C52 122.9(14) . . ?
N7 C51 C48 114.6(12) . . ?
C52 C51 C48 122.5(13) . . ?
C53 C52 C51 118.2(14) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C52 C53 C54 118.9(13) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 119.7(14) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
N7 C55 C54 120.4(14) . . ?
N7 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C61 120.0(2) . . ?
C57 C56 C50 126.5(12) . . ?
C61 C56 C50 113.5(12) . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0(2) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 120.0(2) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C50 C56A C61A 116.5(12) . . ?
C50 C56A C57A 123.5(12) . . ?
C61A C56A C57A 120.0(2) . . ?
C58A C57A C56A 120.0(2) . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0(2) . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C60A C59A C58A 120.0(2) . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C61A C60A C59A 120.0(2) . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C56A 120.0(2) . . ?
C60A C61A H61A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
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 N6 1.932(11) 3_666 ?
Cu1 O8 1.957(9) 3_666 ?
Cu1 O12 2.002(9) 3_666 ?
Cu1 N7 2.031(11) 3_666 ?
Cu1 O6 2.223(8) . ?
Cu1 Cu2 3.007(2) . ?
Cu2 O9 1.938(8) 3_666 ?
Cu2 O6 1.945(8) . ?
Cu2 O7 1.973(9) . ?
Cu2 O8 1.995(9) 3_666 ?
Cu2 O11 2.323(8) . ?
Cu2 Cu3 2.949(2) . ?
Cu3 O10 1.939(9) 3_666 ?
Cu3 O12 1.949(8) . ?
Cu3 O9 1.954(8) 3_666 ?
Cu3 O7 1.970(8) . ?
Cu3 Cu4 3.042(2) . ?
Cu4 N3 1.929(11) . ?
Cu4 O10 1.984(9) 3_666 ?
Cu4 N5 1.994(10) . ?
Cu4 N4 2.054(12) . ?
Cu4 O12 2.339(9) . ?
Si1 O6 1.599(8) . ?
Si1 O5 1.612(9) . ?
Si1 O1 1.638(9) . ?
Si1 C1 1.873(13) . ?
Si2 O7 1.601(9) . ?
Si2 O1 1.622(9) . ?
Si2 O2 1.636(8) . ?
Si2 C7 1.844(14) . ?
Si3 O8 1.595(9) . ?
Si3 O3 1.625(9) . ?
Si3 O2 1.638(8) . ?
Si3 C13 1.834(15) . ?
Si4 O9 1.617(8) . ?
Si4 O4 1.626(9) . ?
Si4 O3 1.640(10) . ?
Si4 C19 1.872(13) . ?
Si5 O10 1.593(10) . ?
Si5 O4 1.643(9) . ?
Si5 O5 1.657(9) . ?
Si5 C25A 1.840(12) . ?
Si5 C25 1.906(12) . ?
O11 C31 1.192(16) . ?
O12 H12O 0.9001 . ?
N1 C31 1.361(17) . ?
N1 C32 1.43(2) . ?
N1 C33 1.442(19) . ?
N2 C36 1.34(2) . ?
N2 N3 1.370(15) . ?
N3 C34 1.356(19) . ?
N4 C41 1.343(16) . ?
N4 C37 1.342(17) . ?
N5 N6 1.336(14) . ?
N5 C50 1.449(16) . ?
N6 C48 1.334(16) . ?
N7 C51 1.312(19) . ?
N7 C55 1.352(18) . ?
C1 C6 1.379(18) . ?
C1 C2 1.394(18) . ?
C2 C3 1.404(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.400(18) . ?
C7 C12 1.423(19) . ?
C8 C9 1.426(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.36(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.41(2) . ?
C13 C18 1.42(2) . ?
C14 C15 1.394(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.42(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.303(19) . ?
C19 C20 1.430(19) . ?
C20 C21 1.359(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.395(3) . ?
C25 C26 1.396(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 1.395(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C25A C26A 1.395(3) . ?
C25A C30A 1.395(3) . ?
C26A C27A 1.396(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.395(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.395(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.395(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.368(18) . ?
C34 C37 1.479(18) . ?
C35 C36 1.40(2) . ?
C35 H35 0.9500 . ?
C36 C42 1.509(15) . ?
C37 C38 1.37(2) . ?
C38 C39 1.42(2) . ?
C38 H39 0.9500 . ?
C39 C40 1.40(2) . ?
C39 H40 0.9500 . ?
C40 C41 1.32(2) . ?
C40 H41 0.9500 . ?
C41 H42 0.9500 . ?
C42 C47 1.395(3) . ?
C42 C43 1.396(3) . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.373(18) . ?
C48 C51 1.512(19) . ?
C49 C50 1.390(17) . ?
C49 H49 0.9500 . ?
C50 C56A 1.374(16) . ?
C50 C56 1.484(17) . ?
C51 C52 1.383(19) . ?
C52 C53 1.36(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.40(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.361(19) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.395(3) . ?
C56 C61 1.396(3) . ?
C57 C58 1.395(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.395(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C56A C61A 1.395(3) . ?
C56A C57A 1.396(3) . ?
C57A C58A 1.395(3) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.395(3) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.395(3) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.395(3) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
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
O12 H12O O2 0.90 2.48 3.103(12) 127 .
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 Si2 O1 Si1 1.2(9) . . . . ?
O2 Si2 O1 Si1 -118.8(7) . . . . ?
C7 Si2 O1 Si1 124.2(8) . . . . ?
O6 Si1 O1 Si2 2.2(9) . . . . ?
O5 Si1 O1 Si2 123.1(7) . . . . ?
C1 Si1 O1 Si2 -124.6(8) . . . . ?
O7 Si2 O2 Si3 -44.1(9) . . . . ?
O1 Si2 O2 Si3 77.1(9) . . . . ?
C7 Si2 O2 Si3 -166.9(8) . . . . ?
O8 Si3 O2 Si2 52.5(10) . . . . ?
O3 Si3 O2 Si2 -70.8(9) . . . . ?
C13 Si3 O2 Si2 171.3(9) . . . . ?
O8 Si3 O3 Si4 -17.9(8) . . . . ?
O2 Si3 O3 Si4 105.4(7) . . . . ?
C13 Si3 O3 Si4 -137.0(8) . . . . ?
O9 Si4 O3 Si3 -23.3(8) . . . . ?
O4 Si4 O3 Si3 -142.6(6) . . . . ?
C19 Si4 O3 Si3 99.8(7) . . . . ?
O9 Si4 O4 Si5 -8.1(9) . . . . ?
O3 Si4 O4 Si5 110.7(7) . . . . ?
C19 Si4 O4 Si5 -130.5(8) . . . . ?
O10 Si5 O4 Si4 43.1(9) . . . . ?
O5 Si5 O4 Si4 -75.1(8) . . . . ?
C25A Si5 O4 Si4 174.3(8) . . . . ?
C25 Si5 O4 Si4 163.0(8) . . . . ?
O6 Si1 O5 Si5 6.6(11) . . . . ?
O1 Si1 O5 Si5 -111.7(9) . . . . ?
C1 Si1 O5 Si5 132.6(9) . . . . ?
O10 Si5 O5 Si1 -22.0(10) . . . . ?
O4 Si5 O5 Si1 96.8(9) . . . . ?
C25A Si5 O5 Si1 -152.7(9) . . . . ?
C25 Si5 O5 Si1 -142.8(9) . . . . ?
O5 Si1 O6 Cu2 -148.8(5) . . . . ?
O1 Si1 O6 Cu2 -31.5(7) . . . . ?
C1 Si1 O6 Cu2 91.6(7) . . . . ?
O5 Si1 O6 Cu1 82.2(6) . . . . ?
O1 Si1 O6 Cu1 -160.6(5) . . . . ?
C1 Si1 O6 Cu1 -37.4(7) . . . . ?
O1 Si2 O7 Cu3 176.2(5) . . . . ?
O2 Si2 O7 Cu3 -62.3(7) . . . . ?
C7 Si2 O7 Cu3 57.3(8) . . . . ?
O1 Si2 O7 Cu2 23.2(7) . . . . ?
O2 Si2 O7 Cu2 144.7(5) . . . . ?
C7 Si2 O7 Cu2 -95.7(7) . . . . ?
O3 Si3 O8 Cu1 -171.1(5) . . . 3_666 ?
O2 Si3 O8 Cu1 66.7(7) . . . 3_666 ?
C13 Si3 O8 Cu1 -51.9(8) . . . 3_666 ?
O3 Si3 O8 Cu2 45.8(7) . . . 3_666 ?
O2 Si3 O8 Cu2 -76.4(7) . . . 3_666 ?
C13 Si3 O8 Cu2 165.0(6) . . . 3_666 ?
O4 Si4 O9 Cu2 166.1(6) . . . 3_666 ?
O3 Si4 O9 Cu2 46.1(7) . . . 3_666 ?
C19 Si4 O9 Cu2 -74.9(8) . . . 3_666 ?
O4 Si4 O9 Cu3 -13.4(8) . . . 3_666 ?
O3 Si4 O9 Cu3 -133.5(6) . . . 3_666 ?
C19 Si4 O9 Cu3 105.6(8) . . . 3_666 ?
O4 Si5 O10 Cu3 -58.7(7) . . . 3_666 ?
O5 Si5 O10 Cu3 57.5(6) . . . 3_666 ?
C25A Si5 O10 Cu3 179.0(6) . . . 3_666 ?
C25 Si5 O10 Cu3 -179.4(6) . . . 3_666 ?
O4 Si5 O10 Cu4 138.8(7) . . . 3_666 ?
O5 Si5 O10 Cu4 -105.0(8) . . . 3_666 ?
C25A Si5 O10 Cu4 16.4(11) . . . 3_666 ?
C25 Si5 O10 Cu4 18.0(10) . . . 3_666 ?
C36 N2 N3 C34 -0.8(15) . . . . ?
C36 N2 N3 Cu4 -163.4(10) . . . . ?
C50 N5 N6 C48 1.9(14) . . . . ?
Cu4 N5 N6 C48 -170.2(9) . . . . ?
C50 N5 N6 Cu1 173.3(9) . . . 3_666 ?
Cu4 N5 N6 Cu1 1.1(16) . . . 3_666 ?
O6 Si1 C1 C6 -75.8(12) . . . . ?
O5 Si1 C1 C6 160.3(11) . . . . ?
O1 Si1 C1 C6 46.7(12) . . . . ?
O6 Si1 C1 C2 99.0(10) . . . . ?
O5 Si1 C1 C2 -24.8(11) . . . . ?
O1 Si1 C1 C2 -138.4(10) . . . . ?
C6 C1 C2 C3 -3(2) . . . . ?
Si1 C1 C2 C3 -178.6(11) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C2 C1 C6 C5 3(2) . . . . ?
Si1 C1 C6 C5 177.5(12) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
O7 Si2 C7 C8 127.9(9) . . . . ?
O1 Si2 C7 C8 6.7(10) . . . . ?
O2 Si2 C7 C8 -112.3(9) . . . . ?
O7 Si2 C7 C12 -53.9(12) . . . . ?
O1 Si2 C7 C12 -175.1(10) . . . . ?
O2 Si2 C7 C12 65.9(11) . . . . ?
C12 C7 C8 C9 1.4(17) . . . . ?
Si2 C7 C8 C9 179.8(9) . . . . ?
C7 C8 C9 C10 0.5(19) . . . . ?
C8 C9 C10 C11 -4(2) . . . . ?
C9 C10 C11 C12 6(2) . . . . ?
C10 C11 C12 C7 -4(2) . . . . ?
C8 C7 C12 C11 0.1(19) . . . . ?
Si2 C7 C12 C11 -178.2(11) . . . . ?
O8 Si3 C13 C14 50.9(16) . . . . ?
O3 Si3 C13 C14 171.8(14) . . . . ?
O2 Si3 C13 C14 -69.8(16) . . . . ?
O8 Si3 C13 C18 -124.4(15) . . . . ?
O3 Si3 C13 C18 -3.5(17) . . . . ?
O2 Si3 C13 C18 114.9(15) . . . . ?
C18 C13 C14 C15 -2(3) . . . . ?
Si3 C13 C14 C15 -177.6(14) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 4(3) . . . . ?
C16 C17 C18 C13 -2(3) . . . . ?
C14 C13 C18 C17 1(3) . . . . ?
Si3 C13 C18 C17 176.9(14) . . . . ?
O9 Si4 C19 C24 -80.1(13) . . . . ?
O4 Si4 C19 C24 40.0(13) . . . . ?
O3 Si4 C19 C24 159.6(11) . . . . ?
O9 Si4 C19 C20 103.4(11) . . . . ?
O4 Si4 C19 C20 -136.6(10) . . . . ?
O3 Si4 C19 C20 -17.0(12) . . . . ?
C24 C19 C20 C21 4(2) . . . . ?
Si4 C19 C20 C21 -179.4(10) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 -1.8(19) . . . . ?
C21 C22 C23 C24 1.6(19) . . . . ?
C20 C19 C24 C23 -4(2) . . . . ?
Si4 C19 C24 C23 179.3(10) . . . . ?
C22 C23 C24 C19 2(2) . . . . ?
Si5 C25 C26 C27 -177.1(13) . . . . ?
Si5 C25 C30 C29 177.6(11) . . . . ?
O10 Si5 C25A C26A 110.7(9) . . . . ?
O4 Si5 C25A C26A -14.2(11) . . . . ?
O5 Si5 C25A C26A -125.6(9) . . . . ?
O10 Si5 C25A C30A -74.2(11) . . . . ?
O4 Si5 C25A C30A 160.9(9) . . . . ?
O5 Si5 C25A C30A 49.5(10) . . . . ?
Si5 C25A C26A C27A 175.3(12) . . . . ?
Si5 C25A C30A C29A -174.9(13) . . . . ?
Cu2 O11 C31 N1 178.5(10) . . . . ?
C32 N1 C31 O11 0(2) . . . . ?
C33 N1 C31 O11 -177.4(13) . . . . ?
N2 N3 C34 C35 3.4(17) . . . . ?
Cu4 N3 C34 C35 168.8(10) . . . . ?
N2 N3 C34 C37 -175.9(12) . . . . ?
Cu4 N3 C34 C37 -10.5(16) . . . . ?
N3 C34 C35 C36 -4.3(17) . . . . ?
C37 C34 C35 C36 174.8(17) . . . . ?
N3 N2 C36 C35 -2.0(16) . . . . ?
N3 N2 C36 C42 178.5(11) . . . . ?
C34 C35 C36 N2 3.9(17) . . . . ?
C34 C35 C36 C42 -176.7(14) . . . . ?
C41 N4 C37 C38 0(2) . . . . ?
Cu4 N4 C37 C38 177.2(13) . . . . ?
C41 N4 C37 C34 180.0(13) . . . . ?
Cu4 N4 C37 C34 -2.8(16) . . . . ?
N3 C34 C37 N4 8.5(19) . . . . ?
C35 C34 C37 N4 -170.5(17) . . . . ?
N3 C34 C37 C38 -171.5(15) . . . . ?
C35 C34 C37 C38 9(3) . . . . ?
N4 C37 C38 C39 1(3) . . . . ?
C34 C37 C38 C39 -179.4(15) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C39 C40 C41 N4 2(3) . . . . ?
C37 N4 C41 C40 -1(2) . . . . ?
Cu4 N4 C41 C40 -178.0(12) . . . . ?
N2 C36 C42 C47 151.7(11) . . . . ?
C35 C36 C42 C47 -28(2) . . . . ?
N2 C36 C42 C43 -30.3(16) . . . . ?
C35 C36 C42 C43 150.3(14) . . . . ?
C36 C42 C43 C44 -178.0(11) . . . . ?
C36 C42 C47 C46 178.0(12) . . . . ?
N5 N6 C48 C49 -1.9(16) . . . . ?
Cu1 N6 C48 C49 -174.8(9) 3_666 . . . ?
N5 N6 C48 C51 179.2(12) . . . . ?
Cu1 N6 C48 C51 6.2(17) 3_666 . . . ?
N6 C48 C49 C50 1.0(16) . . . . ?
C51 C48 C49 C50 179.6(17) . . . . ?
C48 C49 C50 C56A 178.1(15) . . . . ?
C48 C49 C50 N5 0.2(13) . . . . ?
C48 C49 C50 C56 173.6(14) . . . . ?
N6 N5 C50 C56A -179.6(12) . . . . ?
Cu4 N5 C50 C56A -9.4(18) . . . . ?
N6 N5 C50 C49 -1.3(13) . . . . ?
Cu4 N5 C50 C49 168.9(9) . . . . ?
N6 N5 C50 C56 -175.5(11) . . . . ?
Cu4 N5 C50 C56 -5.2(17) . . . . ?
C55 N7 C51 C52 0(3) . . . . ?
Cu1 N7 C51 C52 179.8(14) 3_666 . . . ?
C55 N7 C51 C48 -179.9(15) . . . . ?
Cu1 N7 C51 C48 0.0(19) 3_666 . . . ?
N6 C48 C51 N7 -4(2) . . . . ?
C49 C48 C51 N7 177.6(16) . . . . ?
N6 C48 C51 C52 176.3(16) . . . . ?
C49 C48 C51 C52 -2(3) . . . . ?
N7 C51 C52 C53 0(3) . . . . ?
C48 C51 C52 C53 180.0(16) . . . . ?
C51 C52 C53 C54 -1(3) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C51 N7 C55 C54 1(3) . . . . ?
Cu1 N7 C55 C54 -178.4(13) 3_666 . . . ?
C53 C54 C55 N7 -3(3) . . . . ?
C49 C50 C56 C57 -154.0(12) . . . . ?
N5 C50 C56 C57 18.4(18) . . . . ?
C49 C50 C56 C61 26.2(17) . . . . ?
N5 C50 C56 C61 -161.4(10) . . . . ?
C50 C56 C57 C58 -179.7(15) . . . . ?
C50 C56 C61 C60 179.8(13) . . . . ?
C49 C50 C56A C61A -18(2) . . . . ?
N5 C50 C56A C61A 159.3(10) . . . . ?
C49 C50 C56A C57A 162.0(13) . . . . ?
N5 C50 C56A C57A -20.3(18) . . . . ?
C50 C56A C57A C58A 179.6(16) . . . . ?
C50 C56A C61A C60A -179.6(15) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.000 0.500 537 204 ' '
2 0.000 0.500 0.000 537 205 ' '
3 0.127 0.294 0.792 6 1 ' '
4 0.202 0.208 0.733 7 2 ' '
5 0.298 0.708 0.767 7 1 ' '
6 0.372 0.794 0.708 6 2 ' '
7 0.627 0.206 0.292 6 1 ' '
8 0.702 0.292 0.233 7 2 ' '
9 0.798 0.792 0.267 7 1 ' '
10 0.872 0.706 0.208 6 2 ' '
