# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2375632'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C122 H106 Cu8 N14 O24 Si10'
_chemical_formula_sum            'C122 H106 Cu8 N14 O24 Si10'
_chemical_formula_weight         2941.52

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   15.6459(12)
_cell_length_b                   18.9911(14)
_cell_length_c                   24.7090(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.086(3)
_cell_angle_gamma                90
_cell_volume                     7017.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1000
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.566
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.75270
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40179
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        26.848
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             12379
_reflns_number_gt                10171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12379
_refine_ls_number_parameters     659
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1370
_refine_ls_wR_factor_ref         0.2984
_refine_ls_wR_factor_gt          0.2895
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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_
_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_
_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 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         1.888
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.203

_shelxl_version_number           2013-4



# start Validation Reply Form
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01896 Ang.  
RESPONSE: The quality of the single-crystal was very low.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2375633'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H76 Cu8 N4 O26 Si10'
_chemical_formula_sum            'C96 H76 Cu8 N4 O26 Si10'
_chemical_formula_weight         2490.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 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 0.0069 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0121 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0898 0.0778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3116 1.3815 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8329(16)
_cell_length_b                   16.5280(15)
_cell_length_c                   20.4641(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.432(11)
_cell_angle_gamma                90
_cell_volume                     5785.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1000
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      26.2

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.830
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.74500
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86211
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         31.002
_diffrn_reflns_theta_full        26.551
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             15724
_reflns_number_gt                8805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.08P)²+10P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15724
_refine_ls_number_parameters     578
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2159
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49833(4) 0.42899(3) 0.55258(3) 0.05493(19) Uani 1 1 d . . . . .
Cu2 Cu 0.35150(4) 0.46997(3) 0.44641(3) 0.0577(2) Uani 1 1 d . . . . .
Cu3 Cu 0.19826(6) 0.50981(5) 0.34240(5) 0.0899(3) Uani 1 1 d . . . . .
Cu4 Cu 0.35250(4) 0.58839(4) 0.33205(3) 0.0599(2) Uani 1 1 d . . . . .
Si1 Si 0.49884(10) 0.50055(8) 0.69198(7) 0.0569(4) Uani 1 1 d . . . . .
Si2 Si 0.34375(10) 0.45878(8) 0.60098(8) 0.0570(4) Uani 1 1 d . . . . .
Si3 Si 0.23858(11) 0.56766(9) 0.50338(8) 0.0624(4) Uani 1 1 d . . . . .
Si4 Si 0.37277(10) 0.67292(8) 0.49105(8) 0.0569(4) Uani 1 1 d . . . . .
Si5 Si 0.52293(10) 0.63613(8) 0.59955(7) 0.0559(4) Uani 1 1 d . . . . .
O1 O 0.4038(2) 0.4896(2) 0.67161(19) 0.0619(9) Uani 1 1 d . . . . .
O2 O 0.2720(2) 0.5216(2) 0.5773(2) 0.0643(10) Uani 1 1 d . . . . .
O3 O 0.2908(2) 0.6491(2) 0.5057(2) 0.0626(9) Uani 1 1 d . . . . .
O4 O 0.4395(2) 0.6783(2) 0.56473(18) 0.0589(9) Uani 1 1 d . . . . .
O5 O 0.5199(2) 0.59083(19) 0.67011(17) 0.0577(9) Uani 1 1 d . . . . .
O6 O 0.5349(2) 0.4333(2) 0.65209(18) 0.0585(9) Uani 1 1 d . . . . .
O7 O 0.3905(2) 0.4564(2) 0.54405(18) 0.0581(9) Uani 1 1 d . . . . .
O8 O 0.2461(2) 0.5071(2) 0.4435(2) 0.0629(9) Uani 1 1 d . . . . .
O9 O 0.3988(2) 0.60502(19) 0.44503(18) 0.0553(8) Uani 1 1 d . . . . .
O10 O 0.5423(2) 0.57168(19) 0.54675(18) 0.0565(9) Uani 1 1 d . . . . .
O11 O 0.3200(2) 0.4774(2) 0.34787(18) 0.0588(9) Uani 1 1 d . . . . .
H11O H 0.3502 0.4441 0.3313 0.088 Uiso 1 1 d R U . . .
O12 O 0.1402(4) 0.5064(4) 0.2509(4) 0.121(2) Uani 1 1 d . . . . .
O13 O 0.2448(3) 0.6158(3) 0.3280(2) 0.0785(12) Uani 1 1 d . . . . .
N1 N 0.1542(5) 0.4021(4) 0.3482(4) 0.105(2) Uani 1 1 d . . . . .
N2 N 0.3500(3) 0.6893(2) 0.2806(2) 0.0585(11) Uani 1 1 d . . . . .
C1 C 0.5391(4) 0.4852(3) 0.7845(3) 0.0657(15) Uani 1 1 d . . . . .
C2 C 0.6126(5) 0.5078(4) 0.8201(3) 0.0794(19) Uani 1 1 d . . . . .
H2 H 0.6433 0.5379 0.7976 0.095 Uiso 1 1 calc R U . . .
C3 C 0.6439(6) 0.4882(5) 0.8880(4) 0.098(2) Uani 1 1 d . . . . .
H3 H 0.6957 0.5039 0.9117 0.117 Uiso 1 1 calc R U . . .
C4 C 0.5974(6) 0.4444(4) 0.9213(4) 0.098(3) Uani 1 1 d . . . . .
H4 H 0.6174 0.4315 0.9683 0.117 Uiso 1 1 calc R U . . .
C5 C 0.5247(5) 0.4209(4) 0.8866(3) 0.0806(19) Uani 1 1 d . . . . .
H5 H 0.4937 0.3910 0.9090 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4958(5) 0.4397(4) 0.8202(3) 0.0739(17) Uani 1 1 d . . . . .
H6 H 0.4447 0.4219 0.7965 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3070(4) 0.3563(3) 0.6114(3) 0.0629(14) Uani 1 1 d . . . . .
C8 C 0.3596(4) 0.2906(3) 0.6216(3) 0.0706(16) Uani 1 1 d . . . . .
H8 H 0.4130 0.3008 0.6247 0.085 Uiso 1 1 calc R U . . .
C9 C 0.3360(5) 0.2123(4) 0.6273(4) 0.0844(19) Uani 1 1 d . . . . .
H9 H 0.3725 0.1691 0.6336 0.101 Uiso 1 1 calc R U . . .
C10 C 0.2608(5) 0.1977(5) 0.6238(5) 0.099(2) Uani 1 1 d . . . . .
H10 H 0.2443 0.1439 0.6286 0.118 Uiso 1 1 calc R U . . .
C11 C 0.2069(5) 0.2609(5) 0.6132(5) 0.113(3) Uani 1 1 d . . . . .
H11 H 0.1537 0.2502 0.6105 0.136 Uiso 1 1 calc R U . . .
C12 C 0.2313(5) 0.3397(4) 0.6066(4) 0.090(2) Uani 1 1 d . . . . .
H12 H 0.1942 0.3824 0.5985 0.108 Uiso 1 1 calc R U . . .
C13 C 0.1388(2) 0.60082(17) 0.49921(14) 0.0665(14) Uani 1 1 d D . . . .
C14 C 0.1208(3) 0.6245(5) 0.5584(2) 0.1228(19) Uani 0.6 1 d D . P A 1
H14 H 0.1600 0.6235 0.6009 0.147 Uiso 0.6 1 calc R U P A 1
C15 C 0.0452(4) 0.6496(6) 0.5553(3) 0.1228(19) Uani 0.6 1 d D . P A 1
H15 H 0.0330 0.6657 0.5957 0.147 Uiso 0.6 1 calc R U P A 1
C14A C 0.0787(3) 0.5441(3) 0.4894(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H14A H 0.0893 0.4884 0.4848 0.147 Uiso 0.4 1 calc R U P A 2
C15A C 0.0030(3) 0.5692(4) 0.4862(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H15A H -0.0379 0.5306 0.4795 0.147 Uiso 0.4 1 calc R U P A 2
C16 C -0.0125(3) 0.6511(4) 0.4929(3) 0.1228(19) Uani 1 1 d D . . . .
H16 H -0.0640 0.6682 0.4908 0.147 Uiso 1 1 calc R U . A 1
C17 C 0.0054(3) 0.6275(6) 0.4336(3) 0.1228(19) Uani 0.6 1 d D . P A 1
H17 H -0.0339 0.6285 0.3911 0.147 Uiso 0.6 1 calc R U P A 1
C18 C 0.0810(3) 0.6023(6) 0.4367(2) 0.1228(19) Uani 0.6 1 d D . P A 1
H18 H 0.0932 0.5862 0.3963 0.147 Uiso 0.6 1 calc R U P A 1
C17A C 0.0476(4) 0.7078(3) 0.5027(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H17A H 0.0371 0.7635 0.5073 0.147 Uiso 0.4 1 calc R U P A 2
C18A C 0.1232(4) 0.6827(3) 0.5059(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H18A H 0.1642 0.7213 0.5126 0.147 Uiso 0.4 1 calc R U P A 2
C19 C 0.3620(4) 0.7734(3) 0.4493(3) 0.0660(15) Uani 1 1 d . . . . .
C20 C 0.2900(5) 0.8128(4) 0.4279(4) 0.085(2) Uani 1 1 d . . . . .
H20 H 0.2450 0.7892 0.4362 0.103 Uiso 1 1 calc R U . . .
C21 C 0.2843(6) 0.8877(5) 0.3940(5) 0.104(3) Uani 1 1 d . . . . .
H21 H 0.2356 0.9152 0.3798 0.125 Uiso 1 1 calc R U . . .
C22 C 0.3502(6) 0.9207(4) 0.3817(4) 0.098(3) Uani 1 1 d . . . . .
H22 H 0.3462 0.9710 0.3584 0.117 Uiso 1 1 calc R U . . .
C23 C 0.4190(5) 0.8835(4) 0.4019(4) 0.088(2) Uani 1 1 d . . . . .
H23 H 0.4637 0.9073 0.3932 0.105 Uiso 1 1 calc R U . . .
C24 C 0.4256(5) 0.8101(3) 0.4354(3) 0.0758(17) Uani 1 1 d . . . . .
H24 H 0.4751 0.7841 0.4493 0.091 Uiso 1 1 calc R U . . .
C25 C 0.5990(4) 0.7150(3) 0.6207(3) 0.0616(13) Uani 1 1 d . . . . .
C26 C 0.6270(4) 0.7466(4) 0.5692(3) 0.0731(16) Uani 1 1 d . . . . .
H26 H 0.6092 0.7240 0.5247 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6793(5) 0.8091(5) 0.5803(5) 0.092(2) Uani 1 1 d . . . . .
H27 H 0.6959 0.8315 0.5440 0.111 Uiso 1 1 calc R U . . .
C28 C 0.7084(5) 0.8400(5) 0.6477(5) 0.099(2) Uani 1 1 d . . . . .
H28 H 0.7447 0.8834 0.6564 0.119 Uiso 1 1 calc R U . . .
C29 C 0.6846(5) 0.8079(5) 0.7000(4) 0.092(2) Uani 1 1 d . . . . .
H29 H 0.7057 0.8275 0.7451 0.110 Uiso 1 1 calc R U . . .
C30 C 0.6287(4) 0.7455(4) 0.6867(3) 0.0760(17) Uani 1 1 d . . . . .
H30 H 0.6111 0.7240 0.7228 0.091 Uiso 1 1 calc R U . . .
C31 C 0.1602(6) 0.3527(6) 0.3998(6) 0.1248(11) Uani 1 1 d . . . . .
H31 H 0.1862 0.3713 0.4444 0.150 Uiso 1 1 calc R U . . .
C32 C 0.1296(6) 0.2733(6) 0.3920(6) 0.1248(11) Uani 1 1 d . . . . .
H32 H 0.1364 0.2375 0.4295 0.150 Uiso 1 1 calc R U . . .
C33 C 0.0901(6) 0.2513(7) 0.3279(6) 0.1248(11) Uani 1 1 d . . . . .
H33 H 0.0668 0.1992 0.3220 0.150 Uiso 1 1 calc R U . . .
C34 C 0.0810(7) 0.2964(6) 0.2722(6) 0.1248(11) Uani 1 1 d . . . . .
C35 C 0.0407(6) 0.2792(7) 0.2028(6) 0.1248(11) Uani 1 1 d . . . . .
H35 H 0.0175 0.2275 0.1909 0.150 Uiso 1 1 calc R U . . .
C36 C 0.0351(6) 0.3357(6) 0.1534(6) 0.1248(11) Uani 1 1 d . . . . .
H36 H 0.0071 0.3227 0.1078 0.150 Uiso 1 1 calc R U . . .
C37 C 0.0678(6) 0.4095(6) 0.1671(6) 0.1248(11) Uani 1 1 d . . . . .
H37 H 0.0627 0.4460 0.1302 0.150 Uiso 1 1 calc R U . . .
C38 C 0.1081(7) 0.4352(7) 0.2310(6) 0.1248(11) Uani 1 1 d . . . . .
C39 C 0.1143(7) 0.3772(6) 0.2842(6) 0.1248(11) Uani 1 1 d . . . . .
C40 C 0.4045(4) 0.7217(3) 0.2590(3) 0.0711(16) Uani 1 1 d . . . . .
H40 H 0.4543 0.6964 0.2683 0.085 Uiso 1 1 calc R U . . .
C41 C 0.3899(6) 0.7957(4) 0.2210(4) 0.093(2) Uani 1 1 d . . . . .
H41 H 0.4292 0.8187 0.2037 0.112 Uiso 1 1 calc R U . . .
C42 C 0.3210(6) 0.8320(5) 0.2102(5) 0.108(3) Uani 1 1 d . . . . .
H42 H 0.3121 0.8820 0.1864 0.130 Uiso 1 1 calc R U . . .
C43 C 0.2618(5) 0.7982(5) 0.2331(5) 0.111(3) Uani 1 1 d . . . . .
C44 C 0.1815(6) 0.8312(7) 0.2217(7) 0.146(3) Uani 1 1 d . . . . .
H44 H 0.1660 0.8796 0.1965 0.175 Uiso 1 1 calc R U . . .
C45 C 0.1313(6) 0.7902(7) 0.2484(7) 0.146(3) Uani 1 1 d . . . . .
H45 H 0.0815 0.8137 0.2438 0.175 Uiso 1 1 calc R U . . .
C46 C 0.1475(6) 0.7160(7) 0.2823(7) 0.146(3) Uani 1 1 d . . . . .
H46 H 0.1087 0.6886 0.2976 0.175 Uiso 1 1 calc R U . . .
C47 C 0.2215(4) 0.6836(4) 0.2930(4) 0.0842(19) Uani 1 1 d . . . . .
C48 C 0.2775(4) 0.7250(4) 0.2678(3) 0.0729(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O9 1.907(4) 3_666 ?
Cu1 O7 1.935(4) . ?
Cu1 O10 1.955(4) 3_666 ?
Cu1 O6 1.956(4) . ?
Cu1 Cu2 2.9693(11) . ?
Cu1 Cu4 3.0298(11) 3_666 ?
Cu2 O7 1.934(4) . ?
Cu2 O11 1.938(4) . ?
Cu2 O8 1.962(4) . ?
Cu2 O10 1.982(4) 3_666 ?
Cu2 O9 2.389(3) . ?
Cu2 Cu3 3.0234(14) . ?
Cu2 Cu4 3.0549(9) . ?
Cu3 O12 1.867(7) . ?
Cu3 N1 1.964(7) . ?
Cu3 O13 1.995(4) . ?
Cu3 O8 2.003(4) . ?
Cu3 O11 2.208(4) . ?
Cu4 O13 1.952(5) . ?
Cu4 N2 1.966(4) . ?
Cu4 O6 1.973(4) 3_666 ?
Cu4 O11 1.979(3) . ?
Cu4 O9 2.241(4) . ?
Si1 O6 1.617(4) . ?
Si1 O5 1.631(4) . ?
Si1 O1 1.637(5) . ?
Si1 C1 1.843(6) . ?
Si2 O2 1.612(4) . ?
Si2 O7 1.613(4) . ?
Si2 O1 1.619(4) . ?
Si2 C7 1.849(6) . ?
Si3 O8 1.617(4) . ?
Si3 O3 1.629(4) . ?
Si3 O2 1.647(4) . ?
Si3 C13 1.840(5) . ?
Si4 O9 1.615(4) . ?
Si4 O3 1.622(4) . ?
Si4 O4 1.638(4) . ?
Si4 C19 1.853(5) . ?
Si5 O4 1.615(4) . ?
Si5 O10 1.623(4) . ?
Si5 O5 1.641(4) . ?
Si5 C25 1.842(6) . ?
O11 H11O 0.9000 . ?
O12 C38 1.322(11) . ?
O13 C47 1.332(8) . ?
N1 C31 1.316(12) . ?
N1 C39 1.365(12) . ?
N2 C40 1.292(7) . ?
N2 C48 1.377(8) . ?
C1 C2 1.358(9) . ?
C1 C6 1.421(8) . ?
C2 C3 1.380(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.344(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.355(9) . ?
C7 C8 1.411(8) . ?
C8 C9 1.376(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.345(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14A 1.395(3) . ?
C13 C14 1.394(3) . ?
C13 C18A 1.395(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C14A C15A 1.395(3) . ?
C14A H14A 0.9500 . ?
C15A C16 1.397(3) . ?
C15A H15A 0.9500 . ?
C16 C17A 1.395(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C17A C18A 1.395(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19 C24 1.383(9) . ?
C19 C20 1.395(9) . ?
C20 C21 1.408(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.330(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(8) . ?
C25 C30 1.398(8) . ?
C26 C27 1.367(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.423(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.412(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.351(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.332(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.427(14) . ?
C34 C39 1.454(14) . ?
C35 C36 1.358(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.349(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.431(15) . ?
C40 C41 1.434(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.327(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(12) . ?
C42 H42 0.9500 . ?
C43 C48 1.392(9) . ?
C43 C44 1.487(13) . ?
C44 C45 1.355(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.422(9) . ?

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
O9 Cu1 O7 174.97(15) 3_666 . ?
O9 Cu1 O10 95.50(15) 3_666 3_666 ?
O7 Cu1 O10 80.85(15) . 3_666 ?
O9 Cu1 O6 87.05(16) 3_666 . ?
O7 Cu1 O6 96.66(16) . . ?
O10 Cu1 O6 177.24(15) 3_666 . ?
O7 Cu2 O11 174.87(16) . . ?
O7 Cu2 O8 97.40(16) . . ?
O11 Cu2 O8 87.46(17) . . ?
O7 Cu2 O10 80.19(15) . 3_666 ?
O11 Cu2 O10 94.90(16) . 3_666 ?
O8 Cu2 O10 176.92(15) . 3_666 ?
O7 Cu2 O9 95.49(14) . . ?
O11 Cu2 O9 85.88(13) . . ?
O8 Cu2 O9 92.60(14) . . ?
O10 Cu2 O9 89.54(13) 3_666 . ?
O12 Cu3 N1 85.1(3) . . ?
O12 Cu3 O13 90.8(2) . . ?
N1 Cu3 O13 174.4(3) . . ?
O12 Cu3 O8 171.4(2) . . ?
N1 Cu3 O8 88.8(3) . . ?
O13 Cu3 O8 95.66(18) . . ?
O12 Cu3 O11 107.6(2) . . ?
N1 Cu3 O11 100.4(2) . . ?
O13 Cu3 O11 77.10(16) . . ?
O8 Cu3 O11 79.44(15) . . ?
O13 Cu4 N2 84.69(19) . . ?
O13 Cu4 O6 172.69(18) . 3_666 ?
N2 Cu4 O6 96.33(18) . 3_666 ?
O13 Cu4 O11 83.78(17) . . ?
N2 Cu4 O11 155.66(18) . . ?
O6 Cu4 O11 97.83(15) 3_666 . ?
O13 Cu4 O9 94.93(17) . . ?
N2 Cu4 O9 113.22(16) . . ?
O6 Cu4 O9 77.99(14) 3_666 . ?
O11 Cu4 O9 89.10(13) . . ?
O6 Si1 O5 109.59(19) . . ?
O6 Si1 O1 109.1(2) . . ?
O5 Si1 O1 109.4(2) . . ?
O6 Si1 C1 109.2(2) . . ?
O5 Si1 C1 110.8(2) . . ?
O1 Si1 C1 108.7(3) . . ?
O2 Si2 O7 109.1(2) . . ?
O2 Si2 O1 109.5(2) . . ?
O7 Si2 O1 107.8(2) . . ?
O2 Si2 C7 110.3(3) . . ?
O7 Si2 C7 109.4(2) . . ?
O1 Si2 C7 110.6(2) . . ?
O8 Si3 O3 111.3(2) . . ?
O8 Si3 O2 108.9(2) . . ?
O3 Si3 O2 107.5(2) . . ?
O8 Si3 C13 115.84(19) . . ?
O3 Si3 C13 107.00(17) . . ?
O2 Si3 C13 105.93(18) . . ?
O9 Si4 O3 111.2(2) . . ?
O9 Si4 O4 108.7(2) . . ?
O3 Si4 O4 107.5(2) . . ?
O9 Si4 C19 111.3(2) . . ?
O3 Si4 C19 108.8(3) . . ?
O4 Si4 C19 109.2(2) . . ?
O4 Si5 O10 109.4(2) . . ?
O4 Si5 O5 109.2(2) . . ?
O10 Si5 O5 110.65(18) . . ?
O4 Si5 C25 108.9(2) . . ?
O10 Si5 C25 109.9(2) . . ?
O5 Si5 C25 108.7(2) . . ?
Si2 O1 Si1 129.6(2) . . ?
Si2 O2 Si3 128.6(3) . . ?
Si4 O3 Si3 137.1(2) . . ?
Si5 O4 Si4 136.2(2) . . ?
Si1 O5 Si5 136.6(2) . . ?
Si1 O6 Cu1 119.2(2) . . ?
Si1 O6 Cu4 125.0(2) . 3_666 ?
Cu1 O6 Cu4 100.91(16) . 3_666 ?
Si2 O7 Cu2 129.4(2) . . ?
Si2 O7 Cu1 130.1(2) . . ?
Cu2 O7 Cu1 100.26(16) . . ?
Si3 O8 Cu2 117.1(2) . . ?
Si3 O8 Cu3 131.8(2) . . ?
Cu2 O8 Cu3 99.36(17) . . ?
Si4 O9 Cu1 128.5(2) . 3_666 ?
Si4 O9 Cu4 127.2(2) . . ?
Cu1 O9 Cu4 93.50(14) 3_666 . ?
Si4 O9 Cu2 118.81(18) . . ?
Cu1 O9 Cu2 93.69(13) 3_666 . ?
Cu4 O9 Cu2 82.50(12) . . ?
Si5 O10 Cu1 127.6(2) . 3_666 ?
Si5 O10 Cu2 124.1(2) . 3_666 ?
Cu1 O10 Cu2 97.88(15) 3_666 3_666 ?
Cu2 O11 Cu4 102.51(16) . . ?
Cu2 O11 Cu3 93.41(15) . . ?
Cu4 O11 Cu3 95.49(15) . . ?
Cu2 O11 H11O 108.9 . . ?
Cu4 O11 H11O 105.7 . . ?
Cu3 O11 H11O 144.5 . . ?
C38 O12 Cu3 113.9(7) . . ?
C47 O13 Cu4 111.8(4) . . ?
C47 O13 Cu3 137.6(5) . . ?
Cu4 O13 Cu3 103.6(2) . . ?
C31 N1 C39 119.1(9) . . ?
C31 N1 Cu3 131.9(7) . . ?
C39 N1 Cu3 108.9(7) . . ?
C40 N2 C48 121.0(5) . . ?
C40 N2 Cu4 129.0(4) . . ?
C48 N2 Cu4 110.0(4) . . ?
C2 C1 C6 116.9(6) . . ?
C2 C1 Si1 123.4(5) . . ?
C6 C1 Si1 119.4(5) . . ?
C1 C2 C3 122.0(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 122.2(7) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C12 C7 C8 117.5(6) . . ?
C12 C7 Si2 123.8(5) . . ?
C8 C7 Si2 118.7(5) . . ?
C9 C8 C7 122.0(7) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.7(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C7 C12 C11 121.1(7) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14A C13 C18A 119.95(18) . . ?
C14 C13 C18 119.89(18) . . ?
C14A C13 Si3 119.99(12) . . ?
C14 C13 Si3 120.04(12) . . ?
C18A C13 Si3 120.05(12) . . ?
C18 C13 Si3 120.07(12) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14A C15A 120.0(2) . . ?
C13 C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16 120.0(2) . . ?
C14A C15A H15A 120.0 . . ?
C16 C15A H15A 120.0 . . ?
C15 C16 C17 119.97(18) . . ?
C17A C16 C15A 119.93(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C16 C17A C18A 120.0(2) . . ?
C16 C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C13 C18A C17A 120.1(2) . . ?
C13 C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C24 C19 C20 117.8(6) . . ?
C24 C19 Si4 120.3(5) . . ?
C20 C19 Si4 121.9(5) . . ?
C19 C20 C21 119.8(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.1(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.8(7) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C26 C25 C30 118.5(6) . . ?
C26 C25 Si5 119.1(5) . . ?
C30 C25 Si5 122.4(5) . . ?
C27 C26 C25 122.1(7) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 118.5(7) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.6(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.4(6) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N1 C31 C32 122.9(11) . . ?
N1 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 116.0(11) . . ?
C33 C32 H32 122.0 . . ?
C31 C32 H32 122.0 . . ?
C34 C33 C32 125.8(11) . . ?
C34 C33 H33 117.1 . . ?
C32 C33 H33 117.1 . . ?
C33 C34 C35 130.2(11) . . ?
C33 C34 C39 115.1(11) . . ?
C35 C34 C39 114.7(11) . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 122.0(12) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 124.0(12) . . ?
C36 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
O12 C38 C37 129.4(11) . . ?
O12 C38 C39 115.4(10) . . ?
C37 C38 C39 115.2(10) . . ?
N1 C39 C38 115.9(9) . . ?
N1 C39 C34 121.0(11) . . ?
C38 C39 C34 123.1(11) . . ?
N2 C40 C41 120.0(7) . . ?
N2 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C48 C43 C42 117.4(8) . . ?
C48 C43 C44 116.4(8) . . ?
C42 C43 C44 126.2(8) . . ?
C45 C44 C43 118.0(9) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 124.9(10) . . ?
C44 C45 H45 117.6 . . ?
C46 C45 H45 117.6 . . ?
C47 C46 C45 118.1(10) . . ?
C47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
O13 C47 C46 123.3(7) . . ?
O13 C47 C48 117.1(6) . . ?
C46 C47 C48 119.6(7) . . ?
N2 C48 C43 120.8(7) . . ?
N2 C48 C47 116.3(5) . . ?
C43 C48 C47 122.9(7) . . ?

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
O2 Si2 O1 Si1 -130.3(3) . . . . ?
O7 Si2 O1 Si1 -11.7(4) . . . . ?
C7 Si2 O1 Si1 107.9(3) . . . . ?
O6 Si1 O1 Si2 -31.7(4) . . . . ?
O5 Si1 O1 Si2 88.1(3) . . . . ?
C1 Si1 O1 Si2 -150.8(3) . . . . ?
O7 Si2 O2 Si3 9.1(4) . . . . ?
O1 Si2 O2 Si3 126.9(3) . . . . ?
C7 Si2 O2 Si3 -111.2(3) . . . . ?
O8 Si3 O2 Si2 35.5(4) . . . . ?
O3 Si3 O2 Si2 -85.2(3) . . . . ?
C13 Si3 O2 Si2 160.7(3) . . . . ?
O9 Si4 O3 Si3 19.1(4) . . . . ?
O4 Si4 O3 Si3 -99.9(4) . . . . ?
C19 Si4 O3 Si3 142.0(4) . . . . ?
O8 Si3 O3 Si4 -33.4(5) . . . . ?
O2 Si3 O3 Si4 85.7(4) . . . . ?
C13 Si3 O3 Si4 -160.9(3) . . . . ?
O10 Si5 O4 Si4 -1.2(4) . . . . ?
O5 Si5 O4 Si4 -122.5(3) . . . . ?
C25 Si5 O4 Si4 118.9(4) . . . . ?
O9 Si4 O4 Si5 2.8(4) . . . . ?
O3 Si4 O4 Si5 123.3(3) . . . . ?
C19 Si4 O4 Si5 -118.8(4) . . . . ?
O6 Si1 O5 Si5 40.7(4) . . . . ?
O1 Si1 O5 Si5 -78.9(4) . . . . ?
C1 Si1 O5 Si5 161.3(4) . . . . ?
O4 Si5 O5 Si1 92.0(4) . . . . ?
O10 Si5 O5 Si1 -28.6(5) . . . . ?
C25 Si5 O5 Si1 -149.3(4) . . . . ?
O5 Si1 O6 Cu1 -62.4(3) . . . . ?
O1 Si1 O6 Cu1 57.4(3) . . . . ?
C1 Si1 O6 Cu1 176.1(3) . . . . ?
O5 Si1 O6 Cu4 68.5(3) . . . 3_666 ?
O1 Si1 O6 Cu4 -171.7(2) . . . 3_666 ?
C1 Si1 O6 Cu4 -53.0(3) . . . 3_666 ?
O2 Si2 O7 Cu2 -32.5(3) . . . . ?
O1 Si2 O7 Cu2 -151.3(3) . . . . ?
C7 Si2 O7 Cu2 88.3(3) . . . . ?
O2 Si2 O7 Cu1 154.3(3) . . . . ?
O1 Si2 O7 Cu1 35.4(3) . . . . ?
C7 Si2 O7 Cu1 -84.9(3) . . . . ?
O3 Si3 O8 Cu2 57.7(3) . . . . ?
O2 Si3 O8 Cu2 -60.5(3) . . . . ?
C13 Si3 O8 Cu2 -179.73(16) . . . . ?
O3 Si3 O8 Cu3 -76.9(4) . . . . ?
O2 Si3 O8 Cu3 164.9(3) . . . . ?
C13 Si3 O8 Cu3 45.7(4) . . . . ?
O3 Si4 O9 Cu1 -146.7(2) . . . 3_666 ?
O4 Si4 O9 Cu1 -28.5(3) . . . 3_666 ?
C19 Si4 O9 Cu1 91.8(3) . . . 3_666 ?
O3 Si4 O9 Cu4 78.7(3) . . . . ?
O4 Si4 O9 Cu4 -163.1(2) . . . . ?
C19 Si4 O9 Cu4 -42.8(4) . . . . ?
O3 Si4 O9 Cu2 -24.6(3) . . . . ?
O4 Si4 O9 Cu2 93.6(2) . . . . ?
C19 Si4 O9 Cu2 -146.1(3) . . . . ?
O4 Si5 O10 Cu1 23.9(3) . . . 3_666 ?
O5 Si5 O10 Cu1 144.3(3) . . . 3_666 ?
C25 Si5 O10 Cu1 -95.6(3) . . . 3_666 ?
O4 Si5 O10 Cu2 160.7(2) . . . 3_666 ?
O5 Si5 O10 Cu2 -78.9(3) . . . 3_666 ?
C25 Si5 O10 Cu2 41.2(3) . . . 3_666 ?
N1 Cu3 O12 C38 -8.7(7) . . . . ?
O13 Cu3 O12 C38 167.5(7) . . . . ?
O11 Cu3 O12 C38 90.8(7) . . . . ?
O6 Si1 C1 C2 76.6(6) . . . . ?
O5 Si1 C1 C2 -44.2(6) . . . . ?
O1 Si1 C1 C2 -164.5(5) . . . . ?
O6 Si1 C1 C6 -96.0(5) . . . . ?
O5 Si1 C1 C6 143.2(4) . . . . ?
O1 Si1 C1 C6 22.9(5) . . . . ?
C6 C1 C2 C3 -0.5(10) . . . . ?
Si1 C1 C2 C3 -173.3(6) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
C2 C3 C4 C5 1.6(12) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
Si1 C1 C6 C5 174.6(5) . . . . ?
O2 Si2 C7 C12 -6.4(7) . . . . ?
O7 Si2 C7 C12 -126.4(6) . . . . ?
O1 Si2 C7 C12 114.9(6) . . . . ?
O2 Si2 C7 C8 170.3(4) . . . . ?
O7 Si2 C7 C8 50.3(5) . . . . ?
O1 Si2 C7 C8 -68.4(5) . . . . ?
C12 C7 C8 C9 -0.7(10) . . . . ?
Si2 C7 C8 C9 -177.6(5) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
C8 C9 C10 C11 1.3(13) . . . . ?
C9 C10 C11 C12 -0.3(15) . . . . ?
C8 C7 C12 C11 1.6(11) . . . . ?
Si2 C7 C12 C11 178.4(7) . . . . ?
C10 C11 C12 C7 -1.2(14) . . . . ?
O8 Si3 C13 C14A 48.4(6) . . . . ?
O3 Si3 C13 C14A 173.2(6) . . . . ?
O2 Si3 C13 C14A -72.4(6) . . . . ?
O8 Si3 C13 C14 154.4(4) . . . . ?
O3 Si3 C13 C14 -80.8(4) . . . . ?
O2 Si3 C13 C14 33.7(4) . . . . ?
O8 Si3 C13 C18A -131.6(6) . . . . ?
O3 Si3 C13 C18A -6.8(6) . . . . ?
O2 Si3 C13 C18A 107.6(6) . . . . ?
O8 Si3 C13 C18 -25.6(4) . . . . ?
O3 Si3 C13 C18 99.2(4) . . . . ?
O2 Si3 C13 C18 -146.4(4) . . . . ?
O9 Si4 C19 C24 -61.4(6) . . . . ?
O3 Si4 C19 C24 175.8(5) . . . . ?
O4 Si4 C19 C24 58.7(5) . . . . ?
O9 Si4 C19 C20 115.5(5) . . . . ?
O3 Si4 C19 C20 -7.4(6) . . . . ?
O4 Si4 C19 C20 -124.5(5) . . . . ?
C24 C19 C20 C21 -0.6(10) . . . . ?
Si4 C19 C20 C21 -177.5(6) . . . . ?
C19 C20 C21 C22 0.8(12) . . . . ?
C20 C21 C22 C23 -0.7(13) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C22 C23 C24 C19 -0.3(11) . . . . ?
C20 C19 C24 C23 0.4(10) . . . . ?
Si4 C19 C24 C23 177.3(5) . . . . ?
O4 Si5 C25 C26 -78.1(5) . . . . ?
O10 Si5 C25 C26 41.7(5) . . . . ?
O5 Si5 C25 C26 163.0(5) . . . . ?
O4 Si5 C25 C30 100.6(5) . . . . ?
O10 Si5 C25 C30 -139.5(5) . . . . ?
O5 Si5 C25 C30 -18.3(6) . . . . ?
C30 C25 C26 C27 -3.5(10) . . . . ?
Si5 C25 C26 C27 175.3(6) . . . . ?
C25 C26 C27 C28 2.9(11) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C30 -2.2(13) . . . . ?
C26 C25 C30 C29 1.2(10) . . . . ?
Si5 C25 C30 C29 -177.6(6) . . . . ?
C28 C29 C30 C25 1.6(12) . . . . ?
C39 N1 C31 C32 2.5(16) . . . . ?
Cu3 N1 C31 C32 -173.5(8) . . . . ?
N1 C31 C32 C33 -2.9(16) . . . . ?
C31 C32 C33 C34 3.3(18) . . . . ?
C32 C33 C34 C35 -179.9(11) . . . . ?
C32 C33 C34 C39 -3.0(18) . . . . ?
C33 C34 C35 C36 176.7(12) . . . . ?
C39 C34 C35 C36 -0.2(16) . . . . ?
C34 C35 C36 C37 1.0(18) . . . . ?
C35 C36 C37 C38 -1.2(18) . . . . ?
Cu3 O12 C38 C37 -174.0(10) . . . . ?
Cu3 O12 C38 C39 8.0(12) . . . . ?
C36 C37 C38 O12 -177.5(11) . . . . ?
C36 C37 C38 C39 0.6(17) . . . . ?
C31 N1 C39 C38 178.0(10) . . . . ?
Cu3 N1 C39 C38 -5.2(12) . . . . ?
C31 N1 C39 C34 -2.2(16) . . . . ?
Cu3 N1 C39 C34 174.7(8) . . . . ?
O12 C38 C39 N1 -1.5(15) . . . . ?
C37 C38 C39 N1 -179.9(9) . . . . ?
O12 C38 C39 C34 178.6(10) . . . . ?
C37 C38 C39 C34 0.3(17) . . . . ?
C33 C34 C39 N1 2.3(16) . . . . ?
C35 C34 C39 N1 179.7(10) . . . . ?
C33 C34 C39 C38 -177.8(11) . . . . ?
C35 C34 C39 C38 -0.4(16) . . . . ?
C48 N2 C40 C41 -0.1(9) . . . . ?
Cu4 N2 C40 C41 178.9(5) . . . . ?
N2 C40 C41 C42 2.3(12) . . . . ?
C40 C41 C42 C43 -2.2(15) . . . . ?
C41 C42 C43 C48 0.1(15) . . . . ?
C41 C42 C43 C44 -177.4(11) . . . . ?
C48 C43 C44 C45 3.0(17) . . . . ?
C42 C43 C44 C45 -179.5(12) . . . . ?
C43 C44 C45 C46 -4(2) . . . . ?
C44 C45 C46 C47 4(2) . . . . ?
Cu4 O13 C47 C46 179.6(9) . . . . ?
Cu3 O13 C47 C46 35.0(13) . . . . ?
Cu4 O13 C47 C48 -2.4(8) . . . . ?
Cu3 O13 C47 C48 -147.0(5) . . . . ?
C45 C46 C47 O13 176.1(11) . . . . ?
C45 C46 C47 C48 -1.8(17) . . . . ?
C40 N2 C48 C43 -2.0(10) . . . . ?
Cu4 N2 C48 C43 178.8(7) . . . . ?
C40 N2 C48 C47 179.1(6) . . . . ?
Cu4 N2 C48 C47 -0.1(7) . . . . ?
C42 C43 C48 N2 2.0(13) . . . . ?
C44 C43 C48 N2 179.7(9) . . . . ?
C42 C43 C48 C47 -179.1(8) . . . . ?
C44 C43 C48 C47 -1.4(14) . . . . ?
O13 C47 C48 N2 1.7(10) . . . . ?
C46 C47 C48 N2 179.8(9) . . . . ?
O13 C47 C48 C43 -177.2(8) . . . . ?
C46 C47 C48 C43 0.9(14) . . . . ?

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 0.000 0.000 0.500 564 91 ' '
2 1.000 0.500 1.000 564 91 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
O11 H11O O5 0.90 2.40 3.187(5) 147 3_666

_refine_diff_density_max         0.592
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2381999'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H100 Cu8 N12 O22 Si10'
_chemical_formula_sum            'C120 H100 Cu8 N12 O22 Si10'
_chemical_formula_weight         2851.43

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3924(2)
_cell_length_b                   17.2730(3)
_cell_length_c                   17.8005(3)
_cell_angle_alpha                64.6067(17)
_cell_angle_beta                 89.6243(14)
_cell_angle_gamma                79.3532(14)
_cell_volume                     3371.53(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47616
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      79.87

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.761
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.134a (Rigaku Oxford Diffraction, 2024).
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85875
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.891
_diffrn_reflns_theta_max         79.939
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             14369
_reflns_number_gt                12926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.01P)²+90P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14369
_refine_ls_number_parameters     777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1178
_refine_ls_wR_factor_ref         0.2738
_refine_ls_wR_factor_gt          0.2716
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.50615(10) 0.51903(8) 0.58299(8) 0.0245(3) Uani 1 1 d . . . . .
Cu2 Cu 0.63252(10) 0.35562(8) 0.58750(8) 0.0247(3) Uani 1 1 d . . . . .
Cu3 Cu 0.79142(10) 0.18570(9) 0.63703(8) 0.0303(3) Uani 1 1 d . . . . .
Cu4 Cu 0.65190(10) 0.32042(8) 0.43020(8) 0.0270(3) Uani 1 1 d . . . . .
Si1 Si 0.28581(19) 0.48969(15) 0.66444(15) 0.0271(5) Uani 1 1 d . . . . .
Si2 Si 0.4764(2) 0.34328(16) 0.73934(15) 0.0288(5) Uani 1 1 d . . . . .
Si3 Si 0.52749(19) 0.20022(15) 0.68778(15) 0.0281(5) Uani 1 1 d . . . . .
Si4 Si 0.39822(19) 0.30801(15) 0.51697(15) 0.0275(5) Uani 1 1 d . . . . .
Si5 Si 0.26248(18) 0.47910(15) 0.50036(15) 0.0273(5) Uani 1 1 d . . . . .
O1 O 0.3467(5) 0.3909(4) 0.7287(4) 0.0336(14) Uani 1 1 d . . . . .
O2 O 0.4841(5) 0.2442(4) 0.7519(4) 0.0339(14) Uani 1 1 d . . . . .
O3 O 0.4275(5) 0.2385(4) 0.6102(4) 0.0335(14) Uani 1 1 d . . . . .
O4 O 0.2869(5) 0.3783(4) 0.5128(4) 0.0288(12) Uani 1 1 d . . . . .
O5 O 0.2250(5) 0.4848(4) 0.5861(4) 0.0325(13) Uani 1 1 d . . . . .
O6 O 0.3774(5) 0.5503(4) 0.6347(4) 0.0276(12) Uani 1 1 d . . . . .
O7 O 0.5317(5) 0.3949(4) 0.6539(4) 0.0307(13) Uani 1 1 d . . . . .
O8 O 0.6367(5) 0.2320(4) 0.6480(4) 0.0309(13) Uani 1 1 d . . . . .
O9 O 0.4974(5) 0.3575(4) 0.4822(4) 0.0273(12) Uani 1 1 d . . . . .
O10 O 0.3728(4) 0.5180(4) 0.4735(4) 0.0275(12) Uani 1 1 d . . . . .
O11 O 0.7430(5) 0.3234(4) 0.5224(4) 0.0308(13) Uani 1 1 d . . . . .
H11O H 0.7960 0.3552 0.5063 0.046 Uiso 1 1 d R U . . .
N1 N 0.8326(6) 0.1687(5) 0.7478(5) 0.0341(16) Uani 1 1 d . . . . .
N2 N 0.7746(7) 0.1669(5) 0.8109(5) 0.0381(18) Uani 1 1 d . . . . .
N3 N 0.9619(6) 0.1656(5) 0.6316(5) 0.0362(17) Uani 1 1 d . . . . .
N4 N 0.7072(6) 0.1953(5) 0.4812(5) 0.0289(15) Uani 1 1 d . . . . .
N5 N 0.7575(6) 0.1398(5) 0.5559(5) 0.0305(15) Uani 1 1 d . . . . .
N6 N 0.6028(6) 0.2898(5) 0.3342(5) 0.0315(16) Uani 1 1 d . . . . .
C1 C 0.1796(8) 0.5353(6) 0.7167(5) 0.0312(18) Uani 1 1 d . . . . .
C2 C 0.0679(8) 0.5369(6) 0.7046(6) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.0437 0.5143 0.6689 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0069(9) 0.5721(8) 0.7456(7) 0.045(2) Uani 1 1 d . . . . .
H3 H -0.0829 0.5728 0.7377 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0245(9) 0.6055(8) 0.7967(7) 0.051(3) Uani 1 1 d . . . . .
H4 H -0.0287 0.6286 0.8244 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1343(10) 0.6054(8) 0.8079(8) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.1570 0.6294 0.8429 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2115(8) 0.5708(7) 0.7687(6) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.2871 0.5709 0.7769 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5414(9) 0.3475(7) 0.8315(6) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.4782(11) 0.3644(10) 0.8885(7) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.4004 0.3722 0.8814 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5245(14) 0.3705(11) 0.9561(8) 0.073(4) Uani 1 1 d . . . . .
H9 H 0.4795 0.3783 0.9968 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6385(14) 0.3651(11) 0.9636(8) 0.075(4) Uani 1 1 d . . . . .
H10 H 0.6712 0.3739 1.0067 0.090 Uiso 1 1 calc R U . . .
C11 C 0.7031(12) 0.3467(9) 0.9067(8) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.7810 0.3382 0.9136 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6550(9) 0.3410(7) 0.8411(7) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.7000 0.3322 0.8009 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5466(7) 0.0802(6) 0.7418(6) 0.0306(18) Uani 1 1 d . . . . .
C14 C 0.6095(9) 0.0309(7) 0.8190(7) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.6395 0.0599 0.8462 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6278(10) -0.0594(7) 0.8552(7) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.6706 -0.0922 0.9072 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5837(10) -0.1030(7) 0.8159(8) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.5966 -0.1651 0.8412 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5229(9) -0.0566(7) 0.7422(7) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.4933 -0.0863 0.7156 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5035(8) 0.0332(6) 0.7053(7) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.4598 0.0645 0.6537 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3626(7) 0.2511(6) 0.4548(6) 0.0306(18) Uani 1 1 d . . . . .
C20 C 0.4293(8) 0.1697(6) 0.4662(6) 0.0337(19) Uani 1 1 d . . . . .
H20 H 0.4919 0.1441 0.5056 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4028(9) 0.1282(7) 0.4201(7) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.4482 0.0744 0.4272 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3106(9) 0.1640(7) 0.3631(7) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.2938 0.1341 0.3320 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2431(9) 0.2422(7) 0.3511(7) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.1805 0.2666 0.3117 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2692(8) 0.2848(7) 0.3984(6) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.2221 0.3377 0.3919 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1500(6) 0.5493(5) 0.4177(5) 0.0193(14) Uani 1 1 d . . . . .
C26 C 0.1646(8) 0.5696(6) 0.3340(6) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.2302 0.5429 0.3194 0.045 Uiso 1 1 calc R U . . .
C27 C 0.0837(9) 0.6287(7) 0.2716(7) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.0967 0.6448 0.2147 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0143(9) 0.6639(7) 0.2916(8) 0.049(3) Uani 1 1 d . . . . .
H28 H -0.0699 0.7023 0.2487 0.058 Uiso 1 1 calc R U . . .
C29 C -0.0321(8) 0.6435(7) 0.3741(7) 0.041(2) Uani 1 1 d . . . . .
H29 H -0.0994 0.6686 0.3882 0.050 Uiso 1 1 calc R U . . .
C30 C 0.0480(8) 0.5867(6) 0.4354(7) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.0343 0.5721 0.4920 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8479(9) 0.1349(7) 0.8780(7) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.9549(9) 0.1170(7) 0.8562(7) 0.046(2) Uani 1 1 d . . . . .
H32 H 1.0218 0.0952 0.8909 0.055 Uiso 1 1 calc R U . . .
C33 C 0.9402(8) 0.1388(7) 0.7722(6) 0.039(2) Uani 1 1 d . . . . .
C34 C 1.0136(9) 0.1374(7) 0.7096(7) 0.045(2) Uani 1 1 d . . . . .
C35 C 1.1275(9) 0.1150(9) 0.7229(8) 0.056(3) Uani 1 1 d . . . . .
H35 H 1.1621 0.0948 0.7773 0.067 Uiso 1 1 calc R U . . .
C36 C 1.1903(10) 0.1220(10) 0.6571(8) 0.064(4) Uani 1 1 d . . . . .
H36 H 1.2683 0.1048 0.6664 0.077 Uiso 1 1 calc R U . . .
C37 C 1.1409(9) 0.1537(7) 0.5780(8) 0.050(3) Uani 1 1 d . . . . .
H37 H 1.1838 0.1607 0.5319 0.060 Uiso 1 1 calc R U . . .
C38 C 1.0255(8) 0.1755(7) 0.5670(7) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.8096(11) 0.1215(7) 0.9604(7) 0.049(3) Uani 1 1 d . . . . .
C40 C 0.6968(10) 0.1305(8) 0.9729(7) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.6454 0.1480 0.9265 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6571(13) 0.1150(8) 1.0507(8) 0.063(4) Uani 1 1 d . . . . .
H41 H 0.5804 0.1201 1.0576 0.076 Uiso 1 1 calc R U . . .
C42 C 0.7336(11) 0.0916(8) 1.1180(8) 0.057(3) Uani 1 1 d . . . . .
H42 H 0.7092 0.0808 1.1717 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8447(12) 0.0843(9) 1.1064(8) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.8959 0.0695 1.1523 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8829(12) 0.0981(8) 1.0296(7) 0.055(3) Uani 1 1 d . . . . .
H44 H 0.9598 0.0915 1.0236 0.066 Uiso 1 1 calc R U . . .
C45 C 0.9695(10) 0.2143(7) 0.4792(7) 0.047(2) Uani 1 1 d . . . . .
H45A H 0.9355 0.1707 0.4723 0.071 Uiso 1 1 calc R U . . .
H45B H 1.0243 0.2316 0.4384 0.071 Uiso 1 1 calc R U . . .
H45C H 0.9127 0.2658 0.4703 0.071 Uiso 1 1 calc R U . . .
C46 C 0.8008(7) 0.0624(5) 0.5525(6) 0.0301(18) Uani 1 1 d . . . . .
C47 C 0.7748(8) 0.0718(6) 0.4728(6) 0.035(2) Uani 1 1 d . . . . .
H47 H 0.7937 0.0289 0.4524 0.042 Uiso 1 1 calc R U . . .
C48 C 0.7161(7) 0.1562(6) 0.4293(6) 0.0306(18) Uani 1 1 d . . . . .
C49 C 0.6636(8) 0.2104(6) 0.3454(6) 0.0329(19) Uani 1 1 d . . . . .
C50 C 0.6705(9) 0.1845(7) 0.2814(6) 0.042(2) Uani 1 1 d . . . . .
H50 H 0.7156 0.1303 0.2895 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6108(9) 0.2387(7) 0.2055(7) 0.044(2) Uani 1 1 d . . . . .
H51 H 0.6161 0.2234 0.1601 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5434(9) 0.3156(7) 0.1974(7) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.5003 0.3527 0.1463 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5379(8) 0.3393(6) 0.2621(6) 0.0330(19) Uani 1 1 d . . . . .
C54 C 0.8615(7) -0.0115(5) 0.6264(6) 0.0319(19) Uani 1 1 d . . . . .
C55 C 0.8353(8) -0.0258(6) 0.7056(6) 0.036(2) Uani 1 1 d . . . . .
H55 H 0.7761 0.0131 0.7133 0.043 Uiso 1 1 calc R U . . .
C56 C 0.8943(10) -0.0963(7) 0.7750(7) 0.048(3) Uani 1 1 d . . . . .
H56 H 0.8762 -0.1051 0.8296 0.058 Uiso 1 1 calc R U . . .
C57 C 0.9793(9) -0.1535(7) 0.7641(7) 0.045(2) Uani 1 1 d . . . . .
H57 H 1.0203 -0.2015 0.8112 0.054 Uiso 1 1 calc R U . . .
C58 C 1.0049(9) -0.1408(7) 0.6839(7) 0.048(3) Uani 1 1 d . . . . .
H58 H 1.0633 -0.1800 0.6761 0.057 Uiso 1 1 calc R U . . .
C59 C 0.9452(8) -0.0709(6) 0.6161(7) 0.039(2) Uani 1 1 d . . . . .
H59 H 0.9614 -0.0632 0.5614 0.047 Uiso 1 1 calc R U . . .
C60 C 0.4611(8) 0.4223(7) 0.2541(6) 0.038(2) Uani 1 1 d . . . . .
H60A H 0.4053 0.4072 0.2944 0.057 Uiso 1 1 calc R U . . .
H60B H 0.4249 0.4541 0.1974 0.057 Uiso 1 1 calc R U . . .
H60C H 0.5036 0.4593 0.2653 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O7 1.931(6) . ?
Cu1 O9 1.933(6) 2_666 ?
Cu1 O6 1.943(6) . ?
Cu1 O10 1.962(6) 2_666 ?
Cu1 Cu2 2.9326(16) . ?
Cu1 Cu4 3.0037(16) 2_666 ?
Cu2 O8 1.926(6) . ?
Cu2 O7 1.943(6) . ?
Cu2 O11 1.945(6) . ?
Cu2 O10 1.965(6) 2_666 ?
Cu2 Cu3 2.9896(17) . ?
Cu3 N1 1.923(8) . ?
Cu3 O8 1.979(6) . ?
Cu3 N5 2.000(7) . ?
Cu3 N3 2.085(8) . ?
Cu3 O11 2.347(7) . ?
Cu4 N4 1.935(7) . ?
Cu4 O6 1.986(6) 2_666 ?
Cu4 O11 2.021(6) . ?
Cu4 N6 2.116(7) . ?
Cu4 O9 2.228(6) . ?
Cu4 Cu1 3.0037(16) 2_666 ?
Si1 O6 1.619(6) . ?
Si1 O1 1.628(7) . ?
Si1 O5 1.630(7) . ?
Si1 C1 1.857(9) . ?
Si2 O2 1.613(7) . ?
Si2 O7 1.620(6) . ?
Si2 O1 1.636(7) . ?
Si2 C7 1.867(10) . ?
Si3 O8 1.601(6) . ?
Si3 O2 1.659(6) . ?
Si3 O3 1.678(7) . ?
Si3 C13 1.842(9) . ?
Si4 O3 1.570(7) . ?
Si4 O9 1.597(6) . ?
Si4 O4 1.639(6) . ?
Si4 C19 1.866(9) . ?
Si5 O10 1.614(6) . ?
Si5 O4 1.628(6) . ?
Si5 O5 1.630(6) . ?
Si5 C25 1.857(8) . ?
O11 H11O 0.9001 . ?
N1 N2 1.321(11) . ?
N1 C33 1.340(12) . ?
N2 C31 1.348(13) . ?
N3 C38 1.357(12) . ?
N3 C34 1.376(14) . ?
N4 N5 1.331(10) . ?
N4 C48 1.352(10) . ?
N5 C46 1.372(10) . ?
N6 C53 1.357(12) . ?
N6 C49 1.370(11) . ?
C1 C2 1.395(13) . ?
C1 C6 1.402(12) . ?
C2 C3 1.388(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.374(14) . ?
C7 C12 1.397(15) . ?
C8 C9 1.390(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.40(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.409(14) . ?
C13 C18 1.409(13) . ?
C14 C15 1.382(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.349(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.398(13) . ?
C19 C20 1.425(12) . ?
C20 C21 1.375(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(13) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.396(12) . ?
C25 C30 1.408(11) . ?
C26 C27 1.394(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.396(15) . ?
C31 C39 1.473(15) . ?
C32 C33 1.381(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.438(14) . ?
C34 C35 1.387(15) . ?
C35 C36 1.377(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(14) . ?
C37 H37 0.9500 . ?
C38 C45 1.522(15) . ?
C39 C44 1.399(16) . ?
C39 C40 1.404(17) . ?
C40 C41 1.397(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(17) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.390(13) . ?
C46 C54 1.463(12) . ?
C47 C48 1.379(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.455(13) . ?
C49 C50 1.388(12) . ?
C50 C51 1.386(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(13) . ?
C52 H52 0.9500 . ?
C53 C60 1.518(13) . ?
C54 C55 1.372(13) . ?
C54 C59 1.389(12) . ?
C55 C56 1.392(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(14) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
O7 Cu1 O9 171.5(3) . 2_666 ?
O7 Cu1 O6 96.2(3) . . ?
O9 Cu1 O6 88.4(2) 2_666 . ?
O7 Cu1 O10 81.9(3) . 2_666 ?
O9 Cu1 O10 94.2(2) 2_666 2_666 ?
O6 Cu1 O10 174.4(2) . 2_666 ?
O7 Cu1 Cu2 40.94(18) . . ?
O9 Cu1 Cu2 135.95(18) 2_666 . ?
O6 Cu1 Cu2 135.28(18) . . ?
O10 Cu1 Cu2 41.73(18) 2_666 . ?
O7 Cu1 Cu4 136.78(19) . 2_666 ?
O9 Cu1 Cu4 47.84(17) 2_666 2_666 ?
O6 Cu1 Cu4 40.68(17) . 2_666 ?
O10 Cu1 Cu4 141.29(19) 2_666 2_666 ?
Cu2 Cu1 Cu4 171.58(6) . 2_666 ?
O8 Cu2 O7 98.0(3) . . ?
O8 Cu2 O11 85.7(3) . . ?
O7 Cu2 O11 174.3(3) . . ?
O8 Cu2 O10 179.4(3) . 2_666 ?
O7 Cu2 O10 81.5(2) . 2_666 ?
O11 Cu2 O10 94.9(3) . 2_666 ?
O8 Cu2 Cu1 137.81(18) . . ?
O7 Cu2 Cu1 40.63(18) . . ?
O11 Cu2 Cu1 136.3(2) . . ?
O10 Cu2 Cu1 41.64(16) 2_666 . ?
O8 Cu2 Cu3 40.69(18) . . ?
O7 Cu2 Cu3 129.66(19) . . ?
O11 Cu2 Cu3 51.66(19) . . ?
O10 Cu2 Cu3 139.77(17) 2_666 . ?
Cu1 Cu2 Cu3 163.47(6) . . ?
N1 Cu3 O8 90.3(3) . . ?
N1 Cu3 N5 151.5(3) . . ?
O8 Cu3 N5 96.3(3) . . ?
N1 Cu3 N3 81.6(3) . . ?
O8 Cu3 N3 164.2(3) . . ?
N5 Cu3 N3 97.2(3) . . ?
N1 Cu3 O11 123.9(3) . . ?
O8 Cu3 O11 74.4(2) . . ?
N5 Cu3 O11 84.5(3) . . ?
N3 Cu3 O11 98.8(3) . . ?
N1 Cu3 Cu2 96.5(2) . . ?
O8 Cu3 Cu2 39.40(18) . . ?
N5 Cu3 Cu2 106.1(2) . . ?
N3 Cu3 Cu2 127.9(2) . . ?
O11 Cu3 Cu2 40.54(15) . . ?
N4 Cu4 O6 168.3(3) . 2_666 ?
N4 Cu4 O11 86.7(3) . . ?
O6 Cu4 O11 92.8(2) 2_666 . ?
N4 Cu4 N6 80.0(3) . . ?
O6 Cu4 N6 97.7(3) 2_666 . ?
O11 Cu4 N6 161.7(3) . . ?
N4 Cu4 O9 112.2(3) . . ?
O6 Cu4 O9 79.5(2) 2_666 . ?
O11 Cu4 O9 90.5(2) . . ?
N6 Cu4 O9 106.0(3) . . ?
N4 Cu4 Cu1 152.0(2) . 2_666 ?
O6 Cu4 Cu1 39.60(17) 2_666 2_666 ?
O11 Cu4 Cu1 89.74(17) . 2_666 ?
N6 Cu4 Cu1 107.9(2) . 2_666 ?
O9 Cu4 Cu1 40.03(15) . 2_666 ?
O6 Si1 O1 108.6(3) . . ?
O6 Si1 O5 111.9(3) . . ?
O1 Si1 O5 108.2(3) . . ?
O6 Si1 C1 109.4(4) . . ?
O1 Si1 C1 110.3(4) . . ?
O5 Si1 C1 108.4(4) . . ?
O2 Si2 O7 107.8(3) . . ?
O2 Si2 O1 109.1(3) . . ?
O7 Si2 O1 108.3(3) . . ?
O2 Si2 C7 112.0(4) . . ?
O7 Si2 C7 112.5(4) . . ?
O1 Si2 C7 106.9(4) . . ?
O8 Si3 O2 110.6(3) . . ?
O8 Si3 O3 108.0(3) . . ?
O2 Si3 O3 106.2(3) . . ?
O8 Si3 C13 112.5(4) . . ?
O2 Si3 C13 110.4(4) . . ?
O3 Si3 C13 108.9(4) . . ?
O3 Si4 O9 110.7(3) . . ?
O3 Si4 O4 108.2(3) . . ?
O9 Si4 O4 110.1(3) . . ?
O3 Si4 C19 108.3(4) . . ?
O9 Si4 C19 112.5(4) . . ?
O4 Si4 C19 106.8(4) . . ?
O10 Si5 O4 108.7(3) . . ?
O10 Si5 O5 110.0(3) . . ?
O4 Si5 O5 110.9(3) . . ?
O10 Si5 C25 108.2(3) . . ?
O4 Si5 C25 112.0(3) . . ?
O5 Si5 C25 107.0(3) . . ?
Si1 O1 Si2 129.2(4) . . ?
Si2 O2 Si3 128.8(4) . . ?
Si4 O3 Si3 141.1(4) . . ?
Si5 O4 Si4 134.4(4) . . ?
Si5 O5 Si1 135.9(4) . . ?
Si1 O6 Cu1 121.1(3) . . ?
Si1 O6 Cu4 126.3(3) . 2_666 ?
Cu1 O6 Cu4 99.7(3) . 2_666 ?
Si2 O7 Cu1 128.6(4) . . ?
Si2 O7 Cu2 132.9(4) . . ?
Cu1 O7 Cu2 98.4(3) . . ?
Si3 O8 Cu2 118.7(3) . . ?
Si3 O8 Cu3 141.4(4) . . ?
Cu2 O8 Cu3 99.9(3) . . ?
Si4 O9 Cu1 129.5(3) . 2_666 ?
Si4 O9 Cu4 131.3(3) . . ?
Cu1 O9 Cu4 92.1(2) 2_666 . ?
Si5 O10 Cu1 128.1(3) . 2_666 ?
Si5 O10 Cu2 121.8(3) . 2_666 ?
Cu1 O10 Cu2 96.6(3) 2_666 2_666 ?
Cu2 O11 Cu4 103.2(3) . . ?
Cu2 O11 Cu3 87.8(2) . . ?
Cu4 O11 Cu3 112.4(3) . . ?
Cu2 O11 H11O 116.5 . . ?
Cu4 O11 H11O 116.3 . . ?
Cu3 O11 H11O 116.5 . . ?
N2 N1 C33 111.3(8) . . ?
N2 N1 Cu3 132.6(6) . . ?
C33 N1 Cu3 115.1(7) . . ?
N1 N2 C31 106.1(8) . . ?
C38 N3 C34 118.2(9) . . ?
C38 N3 Cu3 131.7(7) . . ?
C34 N3 Cu3 110.1(6) . . ?
N5 N4 C48 110.1(7) . . ?
N5 N4 Cu4 132.5(6) . . ?
C48 N4 Cu4 116.2(6) . . ?
N4 N5 C46 107.6(7) . . ?
N4 N5 Cu3 119.4(5) . . ?
C46 N5 Cu3 130.7(6) . . ?
C53 N6 C49 118.7(8) . . ?
C53 N6 Cu4 131.2(6) . . ?
C49 N6 Cu4 109.3(6) . . ?
C2 C1 C6 118.7(8) . . ?
C2 C1 Si1 121.8(7) . . ?
C6 C1 Si1 119.5(7) . . ?
C3 C2 C1 118.7(9) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 122.4(10) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.2(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.7(10) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C12 117.6(10) . . ?
C8 C7 Si2 121.0(9) . . ?
C12 C7 Si2 121.2(8) . . ?
C7 C8 C9 122.0(13) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 119.1(12) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.9(12) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.3(13) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 121.8(11) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C18 117.0(9) . . ?
C14 C13 Si3 121.9(7) . . ?
C18 C13 Si3 121.1(7) . . ?
C15 C14 C13 120.3(10) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.9(10) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.5(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 121.9(10) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C24 C19 C20 118.2(8) . . ?
C24 C19 Si4 121.7(7) . . ?
C20 C19 Si4 120.1(7) . . ?
C21 C20 C19 119.8(9) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.4(10) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C19 C24 C23 121.6(9) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C30 116.7(8) . . ?
C26 C25 Si5 120.9(6) . . ?
C30 C25 Si5 122.4(7) . . ?
C25 C26 C27 120.6(9) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.7(11) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.0(10) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.4(10) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 122.5(10) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
N2 C31 C32 110.7(9) . . ?
N2 C31 C39 120.1(10) . . ?
C32 C31 C39 129.2(10) . . ?
C33 C32 C31 103.5(9) . . ?
C33 C32 H32 128.3 . . ?
C31 C32 H32 128.3 . . ?
N1 C33 C32 108.5(9) . . ?
N1 C33 C34 117.4(9) . . ?
C32 C33 C34 134.2(10) . . ?
N3 C34 C35 121.0(10) . . ?
N3 C34 C33 114.3(9) . . ?
C35 C34 C33 124.6(10) . . ?
C36 C35 C34 119.7(12) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.4(11) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 118.2(10) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
N3 C38 C37 122.3(10) . . ?
N3 C38 C45 118.7(9) . . ?
C37 C38 C45 118.9(9) . . ?
C44 C39 C40 117.1(11) . . ?
C44 C39 C31 122.1(12) . . ?
C40 C39 C31 120.9(10) . . ?
C41 C40 C39 122.8(12) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C40 C41 C42 118.0(14) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C43 C42 C41 120.0(12) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 121.4(12) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C39 120.8(13) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 108.2(8) . . ?
N5 C46 C54 119.9(8) . . ?
C47 C46 C54 131.9(8) . . ?
C48 C47 C46 106.0(7) . . ?
C48 C47 H47 127.0 . . ?
C46 C47 H47 127.0 . . ?
N4 C48 C47 108.0(8) . . ?
N4 C48 C49 115.4(8) . . ?
C47 C48 C49 136.6(8) . . ?
N6 C49 C50 121.5(9) . . ?
N6 C49 C48 114.5(7) . . ?
C50 C49 C48 124.0(8) . . ?
C51 C50 C49 119.3(9) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 118.4(9) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
C51 C52 C53 121.0(10) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
N6 C53 C52 120.7(9) . . ?
N6 C53 C60 118.4(8) . . ?
C52 C53 C60 120.9(9) . . ?
C55 C54 C59 118.8(9) . . ?
C55 C54 C46 121.9(8) . . ?
C59 C54 C46 119.2(9) . . ?
C54 C55 C56 120.9(9) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 119.7(10) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 119.9(10) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 119.6(10) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C54 121.0(10) . . ?
C58 C59 H59 119.5 . . ?
C54 C59 H59 119.5 . . ?
C53 C60 H60A 109.5 . . ?
C53 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C53 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

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
O6 Si1 O1 Si2 -22.2(6) . . . . ?
O5 Si1 O1 Si2 99.4(5) . . . . ?
C1 Si1 O1 Si2 -142.1(5) . . . . ?
O2 Si2 O1 Si1 -138.2(5) . . . . ?
O7 Si2 O1 Si1 -21.0(6) . . . . ?
C7 Si2 O1 Si1 100.4(6) . . . . ?
O7 Si2 O2 Si3 -5.8(6) . . . . ?
O1 Si2 O2 Si3 111.7(5) . . . . ?
C7 Si2 O2 Si3 -130.1(6) . . . . ?
O8 Si3 O2 Si2 42.8(6) . . . . ?
O3 Si3 O2 Si2 -74.1(6) . . . . ?
C13 Si3 O2 Si2 168.0(5) . . . . ?
O9 Si4 O3 Si3 2.7(7) . . . . ?
O4 Si4 O3 Si3 -118.1(6) . . . . ?
C19 Si4 O3 Si3 126.5(6) . . . . ?
O8 Si3 O3 Si4 -16.1(7) . . . . ?
O2 Si3 O3 Si4 102.6(6) . . . . ?
C13 Si3 O3 Si4 -138.5(6) . . . . ?
O10 Si5 O4 Si4 10.4(7) . . . . ?
O5 Si5 O4 Si4 -110.7(6) . . . . ?
C25 Si5 O4 Si4 129.9(5) . . . . ?
O3 Si4 O4 Si5 105.9(6) . . . . ?
O9 Si4 O4 Si5 -15.2(7) . . . . ?
C19 Si4 O4 Si5 -137.6(6) . . . . ?
O10 Si5 O5 Si1 -23.7(7) . . . . ?
O4 Si5 O5 Si1 96.6(6) . . . . ?
C25 Si5 O5 Si1 -140.9(6) . . . . ?
O6 Si1 O5 Si5 38.5(7) . . . . ?
O1 Si1 O5 Si5 -81.1(6) . . . . ?
C1 Si1 O5 Si5 159.3(6) . . . . ?
O1 Si1 O6 Cu1 56.1(5) . . . . ?
O5 Si1 O6 Cu1 -63.2(5) . . . . ?
C1 Si1 O6 Cu1 176.5(4) . . . . ?
O1 Si1 O6 Cu4 -170.5(4) . . . 2_666 ?
O5 Si1 O6 Cu4 70.2(5) . . . 2_666 ?
C1 Si1 O6 Cu4 -50.0(5) . . . 2_666 ?
O2 Si2 O7 Cu1 156.2(4) . . . . ?
O1 Si2 O7 Cu1 38.2(6) . . . . ?
C7 Si2 O7 Cu1 -79.7(6) . . . . ?
O2 Si2 O7 Cu2 -19.2(6) . . . . ?
O1 Si2 O7 Cu2 -137.2(5) . . . . ?
C7 Si2 O7 Cu2 104.9(6) . . . . ?
O2 Si3 O8 Cu2 -56.7(5) . . . . ?
O3 Si3 O8 Cu2 59.1(4) . . . . ?
C13 Si3 O8 Cu2 179.2(4) . . . . ?
O2 Si3 O8 Cu3 123.2(6) . . . . ?
O3 Si3 O8 Cu3 -121.0(6) . . . . ?
C13 Si3 O8 Cu3 -0.9(8) . . . . ?
O3 Si4 O9 Cu1 -135.2(4) . . . 2_666 ?
O4 Si4 O9 Cu1 -15.6(5) . . . 2_666 ?
C19 Si4 O9 Cu1 103.4(5) . . . 2_666 ?
O3 Si4 O9 Cu4 82.7(5) . . . . ?
O4 Si4 O9 Cu4 -157.7(4) . . . . ?
C19 Si4 O9 Cu4 -38.7(6) . . . . ?
O4 Si5 O10 Cu1 25.3(5) . . . 2_666 ?
O5 Si5 O10 Cu1 146.9(4) . . . 2_666 ?
C25 Si5 O10 Cu1 -96.6(5) . . . 2_666 ?
O4 Si5 O10 Cu2 156.5(4) . . . 2_666 ?
O5 Si5 O10 Cu2 -81.9(4) . . . 2_666 ?
C25 Si5 O10 Cu2 34.6(5) . . . 2_666 ?
C33 N1 N2 C31 0.2(11) . . . . ?
Cu3 N1 N2 C31 167.6(7) . . . . ?
C48 N4 N5 C46 0.3(10) . . . . ?
Cu4 N4 N5 C46 -166.5(6) . . . . ?
C48 N4 N5 Cu3 164.9(6) . . . . ?
Cu4 N4 N5 Cu3 -1.9(11) . . . . ?
O6 Si1 C1 C2 140.3(7) . . . . ?
O1 Si1 C1 C2 -100.3(8) . . . . ?
O5 Si1 C1 C2 18.0(9) . . . . ?
O6 Si1 C1 C6 -38.5(9) . . . . ?
O1 Si1 C1 C6 80.9(8) . . . . ?
O5 Si1 C1 C6 -160.8(8) . . . . ?
C6 C1 C2 C3 -1.1(14) . . . . ?
Si1 C1 C2 C3 -179.9(8) . . . . ?
C1 C2 C3 C4 0.4(17) . . . . ?
C2 C3 C4 C5 0.6(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 0.2(19) . . . . ?
C2 C1 C6 C5 0.9(16) . . . . ?
Si1 C1 C6 C5 179.7(9) . . . . ?
O2 Si2 C7 C8 -102.6(10) . . . . ?
O7 Si2 C7 C8 135.7(10) . . . . ?
O1 Si2 C7 C8 16.9(11) . . . . ?
O2 Si2 C7 C12 82.8(9) . . . . ?
O7 Si2 C7 C12 -38.8(10) . . . . ?
O1 Si2 C7 C12 -157.6(8) . . . . ?
C12 C7 C8 C9 -3(2) . . . . ?
Si2 C7 C8 C9 -178.0(11) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C10 C11 C12 C7 -4(2) . . . . ?
C8 C7 C12 C11 3.1(18) . . . . ?
Si2 C7 C12 C11 177.9(10) . . . . ?
O8 Si3 C13 C14 72.7(9) . . . . ?
O2 Si3 C13 C14 -51.5(9) . . . . ?
O3 Si3 C13 C14 -167.7(8) . . . . ?
O8 Si3 C13 C18 -103.9(8) . . . . ?
O2 Si3 C13 C18 132.0(7) . . . . ?
O3 Si3 C13 C18 15.7(9) . . . . ?
C18 C13 C14 C15 0.7(15) . . . . ?
Si3 C13 C14 C15 -176.0(8) . . . . ?
C13 C14 C15 C16 -0.3(17) . . . . ?
C14 C15 C16 C17 0.0(18) . . . . ?
C15 C16 C17 C18 -0.2(17) . . . . ?
C16 C17 C18 C13 0.7(17) . . . . ?
C14 C13 C18 C17 -0.9(15) . . . . ?
Si3 C13 C18 C17 175.8(8) . . . . ?
O3 Si4 C19 C24 133.1(8) . . . . ?
O9 Si4 C19 C24 -104.2(8) . . . . ?
O4 Si4 C19 C24 16.7(9) . . . . ?
O3 Si4 C19 C20 -44.8(8) . . . . ?
O9 Si4 C19 C20 77.9(8) . . . . ?
O4 Si4 C19 C20 -161.2(7) . . . . ?
C24 C19 C20 C21 2.2(14) . . . . ?
Si4 C19 C20 C21 -179.8(8) . . . . ?
C19 C20 C21 C22 -1.0(16) . . . . ?
C20 C21 C22 C23 0.1(17) . . . . ?
C21 C22 C23 C24 -0.5(17) . . . . ?
C20 C19 C24 C23 -2.7(15) . . . . ?
Si4 C19 C24 C23 179.4(8) . . . . ?
C22 C23 C24 C19 1.8(16) . . . . ?
O10 Si5 C25 C26 51.1(7) . . . . ?
O4 Si5 C25 C26 -68.7(7) . . . . ?
O5 Si5 C25 C26 169.6(7) . . . . ?
O10 Si5 C25 C30 -126.9(7) . . . . ?
O4 Si5 C25 C30 113.3(7) . . . . ?
O5 Si5 C25 C30 -8.4(8) . . . . ?
C30 C25 C26 C27 4.1(13) . . . . ?
Si5 C25 C26 C27 -174.0(8) . . . . ?
C25 C26 C27 C28 -4.0(16) . . . . ?
C26 C27 C28 C29 2.5(17) . . . . ?
C27 C28 C29 C30 -1.2(16) . . . . ?
C28 C29 C30 C25 1.4(15) . . . . ?
C26 C25 C30 C29 -2.8(13) . . . . ?
Si5 C25 C30 C29 175.3(7) . . . . ?
N1 N2 C31 C32 0.6(12) . . . . ?
N1 N2 C31 C39 -178.0(9) . . . . ?
N2 C31 C32 C33 -1.2(12) . . . . ?
C39 C31 C32 C33 177.3(11) . . . . ?
N2 N1 C33 C32 -1.0(12) . . . . ?
Cu3 N1 C33 C32 -170.8(7) . . . . ?
N2 N1 C33 C34 -179.7(9) . . . . ?
Cu3 N1 C33 C34 10.5(12) . . . . ?
C31 C32 C33 N1 1.3(12) . . . . ?
C31 C32 C33 C34 179.7(12) . . . . ?
C38 N3 C34 C35 -3.6(16) . . . . ?
Cu3 N3 C34 C35 176.5(10) . . . . ?
C38 N3 C34 C33 172.9(9) . . . . ?
Cu3 N3 C34 C33 -7.0(11) . . . . ?
N1 C33 C34 N3 -1.7(14) . . . . ?
C32 C33 C34 N3 -180.0(11) . . . . ?
N1 C33 C34 C35 174.7(11) . . . . ?
C32 C33 C34 C35 -4(2) . . . . ?
N3 C34 C35 C36 1(2) . . . . ?
C33 C34 C35 C36 -175.2(12) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C34 N3 C38 C37 3.4(15) . . . . ?
Cu3 N3 C38 C37 -176.7(8) . . . . ?
C34 N3 C38 C45 -174.5(9) . . . . ?
Cu3 N3 C38 C45 5.4(14) . . . . ?
C36 C37 C38 N3 -0.5(18) . . . . ?
C36 C37 C38 C45 177.4(11) . . . . ?
N2 C31 C39 C44 -172.5(11) . . . . ?
C32 C31 C39 C44 9.1(19) . . . . ?
N2 C31 C39 C40 8.5(16) . . . . ?
C32 C31 C39 C40 -169.9(11) . . . . ?
C44 C39 C40 C41 -1.7(18) . . . . ?
C31 C39 C40 C41 177.3(11) . . . . ?
C39 C40 C41 C42 1.7(19) . . . . ?
C40 C41 C42 C43 -0.2(19) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C42 C43 C44 C39 1(2) . . . . ?
C40 C39 C44 C43 0.3(18) . . . . ?
C31 C39 C44 C43 -178.7(11) . . . . ?
N4 N5 C46 C47 -0.3(10) . . . . ?
Cu3 N5 C46 C47 -162.6(7) . . . . ?
N4 N5 C46 C54 179.9(8) . . . . ?
Cu3 N5 C46 C54 17.6(13) . . . . ?
N5 C46 C47 C48 0.3(11) . . . . ?
C54 C46 C47 C48 180.0(10) . . . . ?
N5 N4 C48 C47 -0.1(10) . . . . ?
Cu4 N4 C48 C47 169.1(6) . . . . ?
N5 N4 C48 C49 179.7(8) . . . . ?
Cu4 N4 C48 C49 -11.2(10) . . . . ?
C46 C47 C48 N4 -0.1(11) . . . . ?
C46 C47 C48 C49 -179.8(10) . . . . ?
C53 N6 C49 C50 8.0(14) . . . . ?
Cu4 N6 C49 C50 -162.6(8) . . . . ?
C53 N6 C49 C48 -170.4(8) . . . . ?
Cu4 N6 C49 C48 19.0(10) . . . . ?
N4 C48 C49 N6 -6.7(12) . . . . ?
C47 C48 C49 N6 172.9(10) . . . . ?
N4 C48 C49 C50 175.0(9) . . . . ?
C47 C48 C49 C50 -5.4(18) . . . . ?
N6 C49 C50 C51 -2.8(16) . . . . ?
C48 C49 C50 C51 175.4(10) . . . . ?
C49 C50 C51 C52 -2.1(17) . . . . ?
C50 C51 C52 C53 1.9(17) . . . . ?
C49 N6 C53 C52 -8.2(14) . . . . ?
Cu4 N6 C53 C52 159.9(8) . . . . ?
C49 N6 C53 C60 173.2(8) . . . . ?
Cu4 N6 C53 C60 -18.7(13) . . . . ?
C51 C52 C53 N6 3.4(17) . . . . ?
C51 C52 C53 C60 -178.0(10) . . . . ?
N5 C46 C54 C55 32.6(13) . . . . ?
C47 C46 C54 C55 -147.1(11) . . . . ?
N5 C46 C54 C59 -150.0(9) . . . . ?
C47 C46 C54 C59 30.3(16) . . . . ?
C59 C54 C55 C56 2.8(15) . . . . ?
C46 C54 C55 C56 -179.8(10) . . . . ?
C54 C55 C56 C57 -0.9(17) . . . . ?
C55 C56 C57 C58 -0.5(18) . . . . ?
C56 C57 C58 C59 0.1(18) . . . . ?
C57 C58 C59 C54 1.7(17) . . . . ?
C55 C54 C59 C58 -3.2(15) . . . . ?
C46 C54 C59 C58 179.4(10) . . . . ?

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 0.101 0.398 0.000 633 241 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
O11 H11O O5 0.90 2.50 3.139(9) 128.2 2_666

_refine_diff_density_max         2.231
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.198

_shelxl_version_number           2013-4



# start Validation Reply Form
_vrf_PLAT341_1a                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01643 Ang.  
RESPONSE: The single-crystal was of very low quality.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2390608'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C122 H106 Cu8 N14 O24 Si10, 2(C3 H7 N O)'
_chemical_formula_sum            'C128 H120 Cu8 N16 O26 Si10'
_chemical_formula_weight         3087.71

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.0322(3)
_cell_length_b                   19.1168(3)
_cell_length_c                   19.7780(2)
_cell_angle_alpha                89.5344(10)
_cell_angle_beta                 87.6687(10)
_cell_angle_gamma                71.8144(12)
_cell_volume                     6830.75(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46456
_cell_measurement_theta_min      2.197
_cell_measurement_theta_max      79.587

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.803
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024).
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112915
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         80.279
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             28936
_reflns_number_gt                24569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+11.468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28936
_refine_ls_number_parameters     1629
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1554
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.58199(2) 0.49542(2) 0.93887(2) 0.01879(10) Uani 1 1 d . . . . .
Cu2 Cu 0.56635(2) 0.35864(2) 0.99920(2) 0.01917(10) Uani 1 1 d . . . . .
Cu3 Cu 0.58307(3) 0.19845(3) 1.03416(3) 0.02703(12) Uani 1 1 d . . . . .
Cu4 Cu 0.42249(3) 0.34766(3) 1.07944(2) 0.02022(10) Uani 1 1 d . . . . .
Si1 Si 0.46605(5) 0.58109(5) 0.82916(4) 0.01921(16) Uani 1 1 d . . . . .
Si2 Si 0.47011(5) 0.42662(5) 0.86896(4) 0.01906(16) Uani 1 1 d . . . . .
Si3 Si 0.33255(5) 0.43545(5) 0.95755(4) 0.01935(16) Uani 1 1 d . . . . .
Si4 Si 0.28315(4) 0.59761(5) 0.97230(4) 0.01887(16) Uani 1 1 d . . . . .
Si5 Si 0.33022(5) 0.70354(5) 0.88623(4) 0.02024(16) Uani 1 1 d . . . . .
O1 O 0.44444(13) 0.50441(13) 0.82908(11) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.39671(12) 0.40706(12) 0.89787(11) 0.0210(4) Uani 1 1 d . . . . .
O3 O 0.28135(12) 0.51936(13) 0.94079(11) 0.0218(4) Uani 1 1 d . . . . .
O4 O 0.27259(12) 0.66024(13) 0.91391(11) 0.0223(4) Uani 1 1 d . . . . .
O5 O 0.38839(13) 0.64888(13) 0.83266(11) 0.0230(4) Uani 1 1 d . . . . .
O6 O 0.51514(12) 0.57936(12) 0.89370(11) 0.0214(4) Uani 1 1 d . . . . .
O7 O 0.51980(12) 0.43058(12) 0.93185(11) 0.0215(4) Uani 1 1 d . . . . .
O8 O 0.36635(12) 0.43576(12) 1.03116(11) 0.0197(4) Uani 1 1 d . . . . .
O9 O 0.36303(12) 0.58567(12) 1.00389(11) 0.0206(4) Uani 1 1 d . . . . .
O10 O 0.37357(13) 0.72250(12) 0.94817(12) 0.0230(4) Uani 1 1 d . . . . .
O11 O 0.49336(12) 0.30602(12) 1.00152(11) 0.0212(4) Uani 1 1 d . . . . .
H11O H 0.4656 0.3243 0.9640 0.032 Uiso 1 1 d R U . . .
C1 C 0.50709(19) 0.59089(19) 0.74411(17) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.5786(2) 0.5501(3) 0.7237(2) 0.0430(10) Uani 1 1 d . . . . .
H2 H 0.6095 0.5185 0.7553 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6060(3) 0.5541(3) 0.6584(2) 0.0461(11) Uani 1 1 d . . . . .
H3 H 0.6556 0.5265 0.6462 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5615(3) 0.5982(3) 0.6109(2) 0.0406(9) Uani 1 1 d . . . . .
H4 H 0.5798 0.6005 0.5658 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4906(3) 0.6383(3) 0.6302(2) 0.0510(12) Uani 1 1 d . . . . .
H5 H 0.4592 0.6685 0.5981 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4639(3) 0.6355(3) 0.6963(2) 0.0449(10) Uani 1 1 d . . . . .
H6 H 0.4149 0.6648 0.7088 0.054 Uiso 1 1 calc R U . . .
C7 C 0.51714(18) 0.3534(2) 0.80565(17) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.5431(2) 0.2788(2) 0.8229(2) 0.0343(8) Uani 1 1 d . . . . .
H8 H 0.5369 0.2645 0.8683 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5777(3) 0.2251(2) 0.7747(2) 0.0426(10) Uani 1 1 d . . . . .
H9 H 0.5947 0.1748 0.7875 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5875(3) 0.2446(3) 0.7086(2) 0.0438(10) Uani 1 1 d . . . . .
H10 H 0.6110 0.2078 0.6759 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5630(2) 0.3183(3) 0.6899(2) 0.0418(9) Uani 1 1 d . . . . .
H11 H 0.5700 0.3320 0.6444 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5276(2) 0.3723(2) 0.73841(19) 0.0323(8) Uani 1 1 d . . . . .
H12 H 0.5106 0.4225 0.7253 0.039 Uiso 1 1 calc R U . . .
C13 C 0.28189(18) 0.36624(19) 0.95677(17) 0.0249(6) Uani 1 1 d . . . . .
C14 C 0.2312(2) 0.3619(2) 1.00865(19) 0.0299(7) Uani 1 1 d . . . . .
H14 H 0.2176 0.3986 1.0431 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2003(2) 0.3045(2) 1.0106(2) 0.0394(9) Uani 1 1 d . . . . .
H15 H 0.1661 0.3023 1.0463 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2194(3) 0.2510(2) 0.9609(2) 0.0406(9) Uani 1 1 d . . . . .
H16 H 0.1988 0.2116 0.9626 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2685(3) 0.2545(2) 0.9086(2) 0.0417(9) Uani 1 1 d . . . . .
H17 H 0.2814 0.2178 0.8741 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2992(2) 0.3120(2) 0.9065(2) 0.0333(8) Uani 1 1 d . . . . .
H18 H 0.3325 0.3143 0.8701 0.040 Uiso 1 1 calc R U . . .
C19 C 0.20211(18) 0.62802(19) 1.03251(16) 0.0234(6) Uani 1 1 d . . . . .
C20 C 0.1750(2) 0.7009(2) 1.05650(18) 0.0286(7) Uani 1 1 d . . . . .
H20 H 0.1993 0.7354 1.0427 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1126(2) 0.7233(2) 1.10039(19) 0.0342(8) Uani 1 1 d . . . . .
H21 H 0.0944 0.7728 1.1158 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0772(2) 0.6734(2) 1.1215(2) 0.0369(8) Uani 1 1 d . . . . .
H22 H 0.0351 0.6886 1.1517 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1029(2) 0.6012(2) 1.0986(2) 0.0370(8) Uani 1 1 d . . . . .
H23 H 0.0786 0.5669 1.1131 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1643(2) 0.5794(2) 1.05447(19) 0.0295(7) Uani 1 1 d . . . . .
H24 H 0.1812 0.5299 1.0387 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2730(2) 0.78592(19) 0.84114(19) 0.0283(7) Uani 1 1 d . . . . .
C26 C 0.2790(5) 0.7959(3) 0.7737(3) 0.087(3) Uani 1 1 d . . . . .
H26 H 0.3169 0.7614 0.7476 0.104 Uiso 1 1 calc R U . . .
C27 C 0.2308(6) 0.8557(4) 0.7419(3) 0.118(4) Uani 1 1 d . . . . .
H27 H 0.2364 0.8617 0.6944 0.142 Uiso 1 1 calc R U . . .
C28 C 0.1767(5) 0.9047(3) 0.7771(4) 0.086(2) Uani 1 1 d . . . . .
H28 H 0.1425 0.9441 0.7545 0.103 Uiso 1 1 calc R U . . .
C29 C 0.1704(5) 0.8983(4) 0.8463(5) 0.095(3) Uani 1 1 d . . . . .
H29 H 0.1333 0.9343 0.8720 0.114 Uiso 1 1 calc R U . . .
C30 C 0.2186(4) 0.8390(3) 0.8780(3) 0.0716(18) Uani 1 1 d . . . . .
H30 H 0.2146 0.8345 0.9258 0.086 Uiso 1 1 calc R U . . .
N1 N 0.65766(19) 0.15048(18) 0.96524(18) 0.0353(7) Uani 1 1 d . . . . .
N2 N 0.72856(19) 0.1480(2) 0.95246(19) 0.0390(7) Uani 1 1 d . . . . .
N3 N 0.52814(19) 0.13550(18) 0.99067(19) 0.0372(7) Uani 1 1 d . . . . .
C31 C 0.7555(3) 0.0964(2) 0.9034(2) 0.0462(10) Uani 1 1 d . . . . .
C32 C 0.7006(3) 0.0669(2) 0.8839(2) 0.0485(11) Uani 1 1 d . . . . .
H32 H 0.7046 0.0309 0.8499 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6395(3) 0.1018(2) 0.9248(2) 0.0397(9) Uani 1 1 d . . . . .
C34 C 0.5655(3) 0.0964(2) 0.9368(2) 0.0420(10) Uani 1 1 d . . . . .
C35 C 0.5335(3) 0.0549(3) 0.8975(3) 0.0606(15) Uani 1 1 d . . . . .
H35 H 0.5601 0.0273 0.8597 0.073 Uiso 1 1 calc R U . . .
C36 C 0.4627(4) 0.0547(3) 0.9148(4) 0.075(2) Uani 1 1 d . . . . .
H36 H 0.4402 0.0266 0.8888 0.090 Uiso 1 1 calc R U . . .
C37 C 0.4244(3) 0.0951(3) 0.9695(4) 0.0688(18) Uani 1 1 d . . . . .
H37 H 0.3754 0.0955 0.9815 0.083 Uiso 1 1 calc R U . . .
C38 C 0.4591(3) 0.1353(3) 1.0068(3) 0.0493(11) Uani 1 1 d . . . . .
H38 H 0.4332 0.1633 1.0447 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8331(3) 0.0778(3) 0.8800(3) 0.0556(13) Uani 1 1 d . . . . .
C40 C 0.8550(5) 0.0497(4) 0.8148(4) 0.085(2) Uani 1 1 d . . . . .
H40 H 0.8192 0.0437 0.7853 0.102 Uiso 1 1 calc R U . . .
C41 C 0.9294(6) 0.0303(5) 0.7929(5) 0.116(4) Uani 1 1 d . . . . .
H41 H 0.9442 0.0108 0.7487 0.139 Uiso 1 1 calc R U . . .
C42 C 0.9811(5) 0.0396(4) 0.8353(6) 0.102(3) Uani 1 1 d . . . . .
H42 H 1.0316 0.0269 0.8202 0.122 Uiso 1 1 calc R U . . .
C43 C 0.9605(4) 0.0668(4) 0.8987(5) 0.091(3) Uani 1 1 d . . . . .
H43 H 0.9967 0.0726 0.9278 0.109 Uiso 1 1 calc R U . . .
C44 C 0.8871(3) 0.0862(3) 0.9213(4) 0.0635(16) Uani 1 1 d . . . . .
H44 H 0.8736 0.1054 0.9658 0.076 Uiso 1 1 calc R U . . .
N4 N 0.46686(16) 0.26054(16) 1.13226(15) 0.0269(6) Uani 1 1 d . . . . .
N5 N 0.52881(17) 0.20233(16) 1.12293(16) 0.0286(6) Uani 1 1 d . . . . .
N6 N 0.34576(17) 0.36517(17) 1.15743(15) 0.0277(6) Uani 1 1 d . . . . .
C45 C 0.5316(3) 0.1568(2) 1.1763(2) 0.0397(9) Uani 1 1 d . . . . .
C46 C 0.4710(3) 0.1878(3) 1.2199(3) 0.0512(12) Uani 1 1 d . . . . .
H46 H 0.4592 0.1683 1.2617 0.061 Uiso 1 1 calc R U . . .
C47 C 0.4313(2) 0.2530(2) 1.1900(2) 0.0368(8) Uani 1 1 d . . . . .
C48 C 0.3629(2) 0.3127(2) 1.2061(2) 0.0382(9) Uani 1 1 d . . . . .
C49 C 0.3183(3) 0.3178(3) 1.2638(3) 0.0556(13) Uani 1 1 d . . . . .
H49 H 0.3307 0.2805 1.2972 0.067 Uiso 1 1 calc R U . . .
C50 C 0.2550(3) 0.3783(3) 1.2724(3) 0.0550(13) Uani 1 1 d . . . . .
H50 H 0.2234 0.3824 1.3115 0.066 Uiso 1 1 calc R U . . .
C51 C 0.2385(2) 0.4324(3) 1.2234(2) 0.0422(9) Uani 1 1 d . . . . .
H51 H 0.1960 0.4746 1.2286 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2854(2) 0.4234(2) 1.16662(19) 0.0308(7) Uani 1 1 d . . . . .
H52 H 0.2742 0.4603 1.1327 0.037 Uiso 1 1 calc R U . . .
C53 C 0.5915(3) 0.0856(2) 1.1824(3) 0.0488(11) Uani 1 1 d . . . . .
C54 C 0.5837(7) 0.0394(4) 1.2345(4) 0.116(4) Uani 1 1 d . . . . .
H54 H 0.5423 0.0542 1.2655 0.139 Uiso 1 1 calc R U . . .
C55 C 0.6373(8) -0.0292(4) 1.2411(5) 0.133(5) Uani 1 1 d . . . . .
H55 H 0.6324 -0.0605 1.2773 0.160 Uiso 1 1 calc R U . . .
C56 C 0.6966(4) -0.0521(3) 1.1964(4) 0.078(2) Uani 1 1 d . . . . .
H56 H 0.7336 -0.0982 1.2018 0.094 Uiso 1 1 calc R U . . .
C57 C 0.7013(3) -0.0079(3) 1.1450(5) 0.079(2) Uani 1 1 d . . . . .
H57 H 0.7412 -0.0239 1.1124 0.094 Uiso 1 1 calc R U . . .
C58 C 0.6487(3) 0.0613(3) 1.1379(4) 0.0646(16) Uani 1 1 d . . . . .
H58 H 0.6536 0.0915 1.1008 0.078 Uiso 1 1 calc R U . . .
O12 O 0.65521(14) 0.43974(15) 0.84550(12) 0.0291(5) Uani 1 1 d . . . . .
N7 N 0.71993(18) 0.33457(19) 0.78932(17) 0.0348(7) Uani 1 1 d . . . . .
C59 C 0.68198(19) 0.3719(2) 0.84233(18) 0.0295(7) Uani 1 1 d . . . . .
H59 H 0.6748 0.3445 0.8808 0.035 Uiso 1 1 calc R U . . .
C60 C 0.7310(2) 0.3730(3) 0.7282(2) 0.0461(10) Uani 1 1 d . . . . .
H60A H 0.6912 0.3756 0.6974 0.069 Uiso 1 1 calc R U . . .
H60B H 0.7788 0.3463 0.7061 0.069 Uiso 1 1 calc R U . . .
H60C H 0.7304 0.4229 0.7399 0.069 Uiso 1 1 calc R U . . .
C61 C 0.7505(3) 0.2549(3) 0.7906(2) 0.0453(10) Uani 1 1 d . . . . .
H61A H 0.7374 0.2366 0.8342 0.068 Uiso 1 1 calc R U . . .
H61B H 0.8045 0.2406 0.7845 0.068 Uiso 1 1 calc R U . . .
H61C H 0.7303 0.2337 0.7540 0.068 Uiso 1 1 calc R U . . .
Cu5 Cu 0.04516(3) 0.54452(3) 0.55272(2) 0.02158(10) Uani 1 1 d . . . . .
Cu6 Cu -0.07670(3) 0.63111(3) 0.46709(2) 0.02033(10) Uani 1 1 d . . . . .
Cu7 Cu -0.18910(3) 0.75699(3) 0.39319(3) 0.02868(12) Uani 1 1 d . . . . .
Cu8 Cu -0.13731(3) 0.56549(3) 0.34648(2) 0.02135(10) Uani 1 1 d . . . . .
Si6 Si 0.19968(5) 0.46198(5) 0.48208(4) 0.02038(17) Uani 1 1 d . . . . .
Si7 Si 0.08359(5) 0.56251(5) 0.39651(4) 0.02026(16) Uani 1 1 d . . . . .
Si8 Si 0.02655(5) 0.46873(5) 0.30288(4) 0.02187(17) Uani 1 1 d . . . . .
Si9 Si 0.08599(5) 0.32723(5) 0.37296(4) 0.02321(18) Uani 1 1 d . . . . .
Si10 Si 0.21957(5) 0.29904(5) 0.45122(5) 0.02380(18) Uani 1 1 d . . . . .
O13 O 0.16618(12) 0.52213(13) 0.42244(11) 0.0231(4) Uani 1 1 d . . . . .
O14 O 0.07402(13) 0.52114(14) 0.32697(11) 0.0250(5) Uani 1 1 d . . . . .
O15 O 0.07619(14) 0.38196(14) 0.30723(12) 0.0279(5) Uani 1 1 d . . . . .
O16 O 0.17363(13) 0.28903(14) 0.38502(12) 0.0282(5) Uani 1 1 d . . . . .
O17 O 0.22955(13) 0.38039(13) 0.44674(12) 0.0257(5) Uani 1 1 d . . . . .
O18 O 0.13692(12) 0.46412(12) 0.54024(11) 0.0209(4) Uani 1 1 d . . . . .
O19 O 0.02322(12) 0.55923(12) 0.45537(11) 0.0211(4) Uani 1 1 d . . . . .
O20 O -0.04743(13) 0.48282(13) 0.35043(11) 0.0221(4) Uani 1 1 d . . . . .
O21 O 0.04942(13) 0.37703(13) 0.43856(11) 0.0228(4) Uani 1 1 d . . . . .
O22 O 0.17285(13) 0.29245(13) 0.51912(12) 0.0264(5) Uani 1 1 d . . . . .
O23 O -0.09513(13) 0.64495(13) 0.37122(11) 0.0227(4) Uani 1 1 d . . . . .
H23O H -0.0458 0.6263 0.3516 0.034 Uiso 1 1 d R U . . .
C62 C 0.2841(2) 0.4805(2) 0.51189(19) 0.0307(7) Uani 1 1 d . . . . .
C63 C 0.3318(2) 0.4303(2) 0.55361(17) 0.0313(8) Uani 1 1 d . . . . .
H63 H 0.3202 0.3873 0.5671 0.038 Uiso 1 1 calc R U . . .
C64 C 0.3960(2) 0.4412(3) 0.5764(2) 0.0407(9) Uani 1 1 d . . . . .
H64 H 0.4264 0.4071 0.6066 0.049 Uiso 1 1 calc R U . . .
C65 C 0.4148(3) 0.5015(3) 0.5546(3) 0.0553(13) Uani 1 1 d . . . . .
H65 H 0.4584 0.5093 0.5699 0.066 Uiso 1 1 calc R U . . .
C66 C 0.3703(3) 0.5514(3) 0.5103(3) 0.0530(12) Uani 1 1 d . . . . .
H66 H 0.3844 0.5923 0.4942 0.064 Uiso 1 1 calc R U . . .
C67 C 0.3049(2) 0.5410(3) 0.4897(2) 0.0412(9) Uani 1 1 d . . . . .
H67 H 0.2741 0.5756 0.4602 0.049 Uiso 1 1 calc R U . . .
C68 C 0.06776(19) 0.6609(2) 0.37323(18) 0.0264(7) Uani 1 1 d . . . . .
C69 C 0.0439(2) 0.7155(2) 0.4235(2) 0.0338(8) Uani 1 1 d . . . . .
H69 H 0.0400 0.7015 0.4693 0.041 Uiso 1 1 calc R U . . .
C70 C 0.0259(3) 0.7897(2) 0.4076(2) 0.0415(9) Uani 1 1 d . . . . .
H70 H 0.0088 0.8260 0.4421 0.050 Uiso 1 1 calc R U . . .
C71 C 0.0330(3) 0.8107(2) 0.3410(2) 0.0435(10) Uani 1 1 d . . . . .
H71 H 0.0226 0.8614 0.3302 0.052 Uiso 1 1 calc R U . . .
C72 C 0.0551(2) 0.7580(2) 0.2904(2) 0.0383(9) Uani 1 1 d . . . . .
H72 H 0.0591 0.7723 0.2447 0.046 Uiso 1 1 calc R U . . .
C73 C 0.0712(2) 0.6841(2) 0.30676(19) 0.0300(7) Uani 1 1 d . . . . .
H73 H 0.0850 0.6483 0.2715 0.036 Uiso 1 1 calc R U . . .
C74 C 0.00123(19) 0.4876(2) 0.21291(16) 0.0251(6) Uani 1 1 d . . . . .
C75 C -0.0503(2) 0.5542(2) 0.19462(17) 0.0310(7) Uani 1 1 d . . . . .
H75 H -0.0667 0.5928 0.2271 0.037 Uiso 1 1 calc R U . . .
C76 C -0.0783(2) 0.5654(3) 0.13002(19) 0.0371(9) Uani 1 1 d . . . . .
H76 H -0.1142 0.6107 0.1191 0.045 Uiso 1 1 calc R U . . .
C77 C -0.0532(3) 0.5100(3) 0.08180(19) 0.0425(10) Uani 1 1 d . . . . .
H77 H -0.0723 0.5170 0.0377 0.051 Uiso 1 1 calc R U . . .
C78 C -0.0006(3) 0.4446(3) 0.0979(2) 0.0481(11) Uani 1 1 d . . . . .
H78 H 0.0176 0.4071 0.0645 0.058 Uiso 1 1 calc R U . . .
C79 C 0.0261(3) 0.4333(2) 0.16318(18) 0.0364(8) Uani 1 1 d . . . . .
H79 H 0.0618 0.3878 0.1739 0.044 Uiso 1 1 calc R U . . .
C80 C 0.0447(2) 0.2533(2) 0.35388(19) 0.0298(7) Uani 1 1 d . . . . .
C81 C -0.0038(3) 0.2588(2) 0.3021(2) 0.0383(9) Uani 1 1 d . . . . .
H81 H -0.0156 0.3011 0.2740 0.046 Uiso 1 1 calc R U . . .
C82 C -0.0354(3) 0.2039(3) 0.2905(3) 0.0492(11) Uani 1 1 d . . . . .
H82 H -0.0691 0.2092 0.2552 0.059 Uiso 1 1 calc R U . . .
C83 C -0.0179(3) 0.1413(3) 0.3304(3) 0.0567(13) Uani 1 1 d . . . . .
H83 H -0.0398 0.1038 0.3229 0.068 Uiso 1 1 calc R U . . .
C84 C 0.0317(3) 0.1338(3) 0.3810(3) 0.0596(14) Uani 1 1 d . . . . .
H84 H 0.0450 0.0905 0.4078 0.072 Uiso 1 1 calc R U . . .
C85 C 0.0622(3) 0.1895(2) 0.3927(3) 0.0445(10) Uani 1 1 d . . . . .
H85 H 0.0957 0.1841 0.4281 0.053 Uiso 1 1 calc R U . . .
C86 C 0.3118(2) 0.2344(2) 0.43295(14) 0.0424(5) Uani 0.6 1 d D . P A 1
C87 C 0.3172(2) 0.1693(2) 0.3985(2) 0.0424(5) Uani 0.6 1 d D . P A 1
H87A H 0.2736 0.1597 0.3853 0.051 Uiso 0.6 1 calc R U P A 1
C88 C 0.3865(3) 0.1184(2) 0.3835(3) 0.0424(5) Uani 0.6 1 d D . P A 1
H88A H 0.3901 0.0741 0.3601 0.051 Uiso 0.6 1 calc R U P A 1
C89 C 0.4504(2) 0.1326(2) 0.4027(2) 0.0424(5) Uani 0.6 1 d D . P A 1
H89A H 0.4976 0.0980 0.3922 0.051 Uiso 0.6 1 calc R U P A 1
C90 C 0.4452(2) 0.1976(3) 0.4373(3) 0.0424(5) Uani 0.6 1 d D . P A 1
H90A H 0.4887 0.2071 0.4507 0.051 Uiso 0.6 1 calc R U P A 1
C91 C 0.3758(3) 0.2485(2) 0.4523(2) 0.0424(5) Uani 0.6 1 d D . P A 1
H91A H 0.3722 0.2928 0.4757 0.051 Uiso 0.6 1 calc R U P A 1
C86A C 0.3148(3) 0.2280(3) 0.43857(15) 0.0424(5) Uani 0.4 1 d D . P A 2
C87A C 0.3262(3) 0.1525(4) 0.4445(4) 0.0424(5) Uani 0.4 1 d D . P A 2
H87B H 0.2856 0.1350 0.4553 0.051 Uiso 0.4 1 calc R U P A 2
C88A C 0.3972(4) 0.1028(3) 0.4347(4) 0.0424(5) Uani 0.4 1 d D . P A 2
H88B H 0.4048 0.0514 0.4387 0.051 Uiso 0.4 1 calc R U P A 2
C89A C 0.4570(3) 0.1284(4) 0.4190(3) 0.0424(5) Uani 0.4 1 d D . P A 2
H89B H 0.5053 0.0945 0.4124 0.051 Uiso 0.4 1 calc R U P A 2
C90A C 0.4456(3) 0.2039(4) 0.4129(4) 0.0424(5) Uani 0.4 1 d D . P A 2
H90B H 0.4861 0.2215 0.4020 0.051 Uiso 0.4 1 calc R U P A 2
C91A C 0.3746(4) 0.2536(3) 0.4228(4) 0.0424(5) Uani 0.4 1 d D . P A 2
H91B H 0.3670 0.3050 0.4188 0.051 Uiso 0.4 1 calc R U P A 2
N8 N -0.17364(19) 0.84798(17) 0.42197(17) 0.0327(7) Uani 1 1 d . . . . .
N9 N -0.1830(2) 0.88338(18) 0.48163(17) 0.0353(7) Uani 1 1 d . . . . .
N10 N -0.16401(18) 0.79388(17) 0.30129(16) 0.0306(6) Uani 1 1 d . . . . .
C92 C -0.1706(3) 0.9482(2) 0.4686(2) 0.0402(9) Uani 1 1 d . . . . .
C93 C -0.1526(3) 0.9540(2) 0.3998(2) 0.0464(11) Uani 1 1 d . . . . .
H93 H -0.1407 0.9934 0.3776 0.056 Uiso 1 1 calc R U . . .
C94 C -0.1561(2) 0.8891(2) 0.3716(2) 0.0356(8) Uani 1 1 d . . . . .
C95 C -0.1457(2) 0.8563(2) 0.3047(2) 0.0342(8) Uani 1 1 d . . . . .
C96 C -0.1186(3) 0.8834(3) 0.2478(2) 0.0498(12) Uani 1 1 d . . . . .
H96 H -0.1070 0.9282 0.2503 0.060 Uiso 1 1 calc R U . . .
C97 C -0.1085(3) 0.8455(3) 0.1873(2) 0.0505(12) Uani 1 1 d . . . . .
H97 H -0.0889 0.8633 0.1482 0.061 Uiso 1 1 calc R U . . .
C98 C -0.1272(2) 0.7811(2) 0.1844(2) 0.0394(9) Uani 1 1 d . . . . .
H98 H -0.1209 0.7539 0.1434 0.047 Uiso 1 1 calc R U . . .
C99 C -0.1550(2) 0.7575(2) 0.2424(2) 0.0332(8) Uani 1 1 d . . . . .
H99 H -0.1684 0.7137 0.2407 0.040 Uiso 1 1 calc R U . . .
C100 C -0.1795(3) 1.0019(2) 0.5246(3) 0.0464(11) Uani 1 1 d . . . . .
C101 C -0.2174(4) 0.9961(3) 0.5839(3) 0.0601(14) Uani 1 1 d . . . . .
H101 H -0.2379 0.9568 0.5889 0.072 Uiso 1 1 calc R U . . .
C102 C -0.2267(5) 1.0464(3) 0.6369(3) 0.0750(19) Uani 1 1 d . . . . .
H102 H -0.2540 1.0421 0.6771 0.090 Uiso 1 1 calc R U . . .
C103 C -0.1956(5) 1.1024(3) 0.6298(3) 0.0740(19) Uani 1 1 d . . . . .
H103 H -0.2000 1.1359 0.6661 0.089 Uiso 1 1 calc R U . . .
C104 C -0.1592(4) 1.1099(3) 0.5721(3) 0.075(2) Uani 1 1 d . . . . .
H104 H -0.1397 1.1498 0.5674 0.090 Uiso 1 1 calc R U . . .
C105 C -0.1494(4) 1.0595(3) 0.5183(3) 0.0646(16) Uani 1 1 d . . . . .
H105 H -0.1224 1.0646 0.4781 0.077 Uiso 1 1 calc R U . . .
N11 N -0.23168(16) 0.63984(16) 0.33453(14) 0.0246(6) Uani 1 1 d . . . . .
N12 N -0.26079(17) 0.71036(17) 0.35562(17) 0.0312(6) Uani 1 1 d . . . . .
N13 N -0.18698(17) 0.50841(19) 0.28819(17) 0.0336(7) Uani 1 1 d . . . . .
C106 C -0.3305(2) 0.7357(2) 0.3321(3) 0.0424(10) Uani 1 1 d . . . . .
C107 C -0.3457(2) 0.6793(2) 0.2968(2) 0.0379(9) Uani 1 1 d . . . . .
H107 H -0.3903 0.6810 0.2758 0.045 Uiso 1 1 calc R U . . .
C108 C -0.28166(19) 0.6208(2) 0.29932(17) 0.0271(7) Uani 1 1 d . . . . .
C109 C -0.2580(2) 0.5458(2) 0.27525(18) 0.0321(8) Uani 1 1 d . . . . .
C110 C -0.3020(2) 0.5131(3) 0.2415(2) 0.0401(9) Uani 1 1 d . . . . .
H110 H -0.3527 0.5392 0.2353 0.048 Uiso 1 1 calc R U . . .
C111 C -0.2719(3) 0.4433(3) 0.2172(2) 0.0480(11) Uani 1 1 d . . . . .
H111 H -0.3014 0.4202 0.1939 0.058 Uiso 1 1 calc R U . . .
C112 C -0.1984(3) 0.4064(3) 0.2265(3) 0.0480(11) Uani 1 1 d . . . . .
H112 H -0.1760 0.3583 0.2085 0.058 Uiso 1 1 calc R U . . .
C113 C -0.1578(2) 0.4412(3) 0.2628(2) 0.0412(9) Uani 1 1 d . . . . .
H113 H -0.1072 0.4157 0.2697 0.049 Uiso 1 1 calc R U . . .
C114 C -0.3811(3) 0.8097(2) 0.3605(3) 0.0643(9) Uani 0.5 1 d D . P B 1
C115 C -0.3624(3) 0.8501(4) 0.4113(4) 0.0643(9) Uani 0.5 1 d D . P B 1
H11A H -0.3154 0.8322 0.4309 0.077 Uiso 0.5 1 calc R U P B 1
C116 C -0.4127(4) 0.9169(4) 0.4333(4) 0.0643(9) Uani 0.5 1 d D . P B 1
H11G H -0.3999 0.9444 0.4679 0.077 Uiso 0.5 1 calc R U P B 1
C117 C -0.4818(3) 0.9432(3) 0.4046(4) 0.0643(9) Uani 0.5 1 d D . P B 1
H11H H -0.5161 0.9886 0.4197 0.077 Uiso 0.5 1 calc R U P B 1
C118 C -0.5005(3) 0.9028(4) 0.3538(4) 0.0643(9) Uani 0.5 1 d D . P B 1
H11I H -0.5475 0.9208 0.3341 0.077 Uiso 0.5 1 calc R U P B 1
C119 C -0.4502(4) 0.8361(3) 0.3318(3) 0.0643(9) Uani 0.5 1 d D . P B 1
H11J H -0.4629 0.8086 0.2972 0.077 Uiso 0.5 1 calc R U P B 1
C11A C -0.3824(2) 0.8085(3) 0.3336(3) 0.0643(9) Uani 0.5 1 d D . P B 2
C11B C -0.3799(4) 0.8557(4) 0.3863(3) 0.0643(9) Uani 0.5 1 d D . P B 2
H11B H -0.3444 0.8393 0.4200 0.077 Uiso 0.5 1 calc R U P B 2
C11C C -0.4297(4) 0.9269(4) 0.3893(4) 0.0643(9) Uani 0.5 1 d D . P B 2
H11C H -0.4280 0.9591 0.4251 0.077 Uiso 0.5 1 calc R U P B 2
C11D C -0.4819(3) 0.9510(3) 0.3397(4) 0.0643(9) Uani 0.5 1 d D . P B 2
H11D H -0.5158 0.9995 0.3418 0.077 Uiso 0.5 1 calc R U P B 2
C11E C -0.4844(4) 0.9038(4) 0.2871(4) 0.0643(9) Uani 0.5 1 d D . P B 2
H11E H -0.5200 0.9202 0.2533 0.077 Uiso 0.5 1 calc R U P B 2
C11F C -0.4347(4) 0.8327(3) 0.2840(3) 0.0643(9) Uani 0.5 1 d D . P B 2
H11F H -0.4363 0.8006 0.2481 0.077 Uiso 0.5 1 calc R U P B 2
O24 O 0.10847(17) 0.63091(17) 0.55896(16) 0.0423(7) Uani 1 1 d . . . . .
N14 N 0.1965(2) 0.6792(2) 0.5934(2) 0.0469(9) Uani 1 1 d . . . . .
C120 C 0.1667(3) 0.6253(3) 0.5883(2) 0.0413(9) Uani 1 1 d . . . . .
H120 H 0.1915 0.5793 0.6083 0.050 Uiso 1 1 calc R U . . .
C121 C 0.1649(4) 0.7496(3) 0.5612(4) 0.0696(17) Uani 1 1 d . . . . .
H12A H 0.1972 0.7543 0.5227 0.104 Uiso 1 1 calc R U . . .
H12B H 0.1602 0.7893 0.5938 0.104 Uiso 1 1 calc R U . . .
H12C H 0.1159 0.7529 0.5451 0.104 Uiso 1 1 calc R U . . .
C122 C 0.2649(3) 0.6669(4) 0.6294(3) 0.0639(15) Uani 1 1 d . . . . .
H12D H 0.2550 0.6986 0.6697 0.096 Uiso 1 1 calc R U . . .
H12E H 0.3019 0.6788 0.5996 0.096 Uiso 1 1 calc R U . . .
H12F H 0.2836 0.6152 0.6430 0.096 Uiso 1 1 calc R U . . .
O25 O -0.0809(3) 0.8283(3) 1.0223(2) 0.0905(9) Uani 1 1 d D . . . .
N15 N 0.0018(2) 0.7909(3) 0.93379(19) 0.0905(9) Uani 1 1 d D . . . .
C123 C -0.0304(3) 0.7805(3) 0.9925(2) 0.0905(9) Uani 1 1 d D . . . .
H123 H -0.0133 0.7333 1.0127 0.109 Uiso 1 1 calc R U . . .
C124 C -0.0216(4) 0.8619(3) 0.9000(3) 0.0905(9) Uani 1 1 d D . . . .
H12G H -0.0714 0.8901 0.9169 0.136 Uiso 1 1 calc R U . . .
H12H H -0.0220 0.8542 0.8511 0.136 Uiso 1 1 calc R U . . .
H12I H 0.0129 0.8891 0.9092 0.136 Uiso 1 1 calc R U . . .
C125 C 0.0613(3) 0.7317(3) 0.9018(3) 0.0905(9) Uani 1 1 d D . . . .
H12J H 0.0763 0.6899 0.9328 0.136 Uiso 1 1 calc R U . . .
H12K H 0.1037 0.7492 0.8908 0.136 Uiso 1 1 calc R U . . .
H12L H 0.0440 0.7163 0.8601 0.136 Uiso 1 1 calc R U . . .
O26 O 0.6598(4) 0.9549(3) 0.7599(3) 0.1279(16) Uani 1 1 d D . . . .
N16 N 0.7416(3) 0.8508(2) 0.7996(2) 0.1279(16) Uani 1 1 d D . . . .
C126 C 0.7179(4) 0.9032(3) 0.7534(3) 0.1279(16) Uani 1 1 d D . . . .
H126 H 0.7475 0.9006 0.7131 0.153 Uiso 1 1 calc R U . . .
C127 C 0.6985(5) 0.8519(4) 0.8624(3) 0.1279(16) Uani 1 1 d D . . . .
H12M H 0.7005 0.8015 0.8745 0.192 Uiso 1 1 calc R U . . .
H12N H 0.6470 0.8817 0.8564 0.192 Uiso 1 1 calc R U . . .
H12O H 0.7191 0.8732 0.8986 0.192 Uiso 1 1 calc R U . . .
C128 C 0.8105(4) 0.7912(4) 0.7894(4) 0.1279(16) Uani 1 1 d D . . . .
H12P H 0.8443 0.7928 0.8251 0.192 Uiso 1 1 calc R U . . .
H12Q H 0.8334 0.7966 0.7452 0.192 Uiso 1 1 calc R U . . .
H12R H 0.8005 0.7440 0.7910 0.192 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 1.946(2) . ?
Cu1 O9 1.958(2) 2_667 ?
Cu1 O7 1.972(2) . ?
Cu1 O8 1.979(2) 2_667 ?
Cu1 O12 2.320(2) . ?
Cu2 O7 1.938(2) . ?
Cu2 O10 1.939(2) 2_667 ?
Cu2 O11 1.952(2) . ?
Cu2 O9 1.957(2) 2_667 ?
Cu3 N1 1.940(3) . ?
Cu3 O10 1.974(2) 2_667 ?
Cu3 N5 1.990(3) . ?
Cu3 N3 2.039(3) . ?
Cu3 O11 2.332(2) . ?
Cu4 N4 1.935(3) . ?
Cu4 O8 1.955(2) . ?
Cu4 O11 2.002(2) . ?
Cu4 N6 2.036(3) . ?
Cu4 O6 2.176(2) 2_667 ?
Si1 O6 1.606(2) . ?
Si1 O5 1.633(2) . ?
Si1 O1 1.641(2) . ?
Si1 C1 1.858(3) . ?
Si2 O7 1.609(2) . ?
Si2 O1 1.622(2) . ?
Si2 O2 1.636(2) . ?
Si2 C7 1.866(3) . ?
Si3 O8 1.616(2) . ?
Si3 O2 1.630(2) . ?
Si3 O3 1.635(2) . ?
Si3 C13 1.865(3) . ?
Si4 O9 1.616(2) . ?
Si4 O4 1.629(2) . ?
Si4 O3 1.636(2) . ?
Si4 C19 1.854(3) . ?
Si5 O10 1.609(2) . ?
Si5 O5 1.625(2) . ?
Si5 O4 1.643(2) . ?
Si5 C25 1.857(4) . ?
O11 H11O 0.9300 . ?
C1 C6 1.382(6) . ?
C1 C2 1.386(5) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.392(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.398(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.399(5) . ?
C19 C20 1.406(5) . ?
C20 C21 1.397(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.351(6) . ?
C25 C30 1.388(7) . ?
C26 C27 1.387(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.332(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N1 N2 1.349(5) . ?
N1 C33 1.363(5) . ?
N2 C31 1.355(6) . ?
N3 C38 1.340(6) . ?
N3 C34 1.349(6) . ?
C31 C32 1.401(8) . ?
C31 C39 1.464(7) . ?
C32 C33 1.379(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.455(7) . ?
C34 C35 1.398(6) . ?
C35 C36 1.378(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.386(9) . ?
C39 C40 1.397(8) . ?
C40 C41 1.399(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.356(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N4 C47 1.333(5) . ?
N4 N5 1.352(4) . ?
N5 C45 1.356(5) . ?
N6 C52 1.334(5) . ?
N6 C48 1.357(5) . ?
C45 C46 1.387(7) . ?
C45 C53 1.485(6) . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.464(6) . ?
C48 C49 1.380(6) . ?
C49 C50 1.391(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.337(9) . ?
C53 C54 1.386(9) . ?
C54 C55 1.396(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.364(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.335(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
O12 C59 1.238(5) . ?
N7 C59 1.326(5) . ?
N7 C60 1.451(6) . ?
N7 C61 1.451(6) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cu5 O18 1.941(2) . ?
Cu5 O21 1.953(2) 2_566 ?
Cu5 O20 1.980(2) 2_566 ?
Cu5 O19 1.986(2) . ?
Cu5 O24 2.335(3) . ?
Cu6 O23 1.943(2) . ?
Cu6 O21 1.949(2) 2_566 ?
Cu6 O22 1.964(2) 2_566 ?
Cu6 O19 1.974(2) . ?
Cu7 N8 1.946(3) . ?
Cu7 O22 1.958(3) 2_566 ?
Cu7 N12 2.015(3) . ?
Cu7 N10 2.037(3) . ?
Cu7 O23 2.353(2) . ?
Cu8 N11 1.933(3) . ?
Cu8 O20 1.937(2) . ?
Cu8 O23 1.999(2) . ?
Cu8 N13 2.041(3) . ?
Cu8 O18 2.306(2) 2_566 ?
Si6 O18 1.616(2) . ?
Si6 O17 1.636(3) . ?
Si6 O13 1.644(2) . ?
Si6 C62 1.868(4) . ?
Si7 O19 1.617(2) . ?
Si7 O13 1.622(2) . ?
Si7 O14 1.637(2) . ?
Si7 C68 1.867(4) . ?
Si8 O20 1.612(2) . ?
Si8 O14 1.629(2) . ?
Si8 O15 1.636(3) . ?
Si8 C74 1.866(3) . ?
Si9 O21 1.615(2) . ?
Si9 O16 1.625(3) . ?
Si9 O15 1.642(3) . ?
Si9 C80 1.867(4) . ?
Si10 O22 1.606(3) . ?
Si10 O17 1.626(3) . ?
Si10 O16 1.648(3) . ?
Si10 C86 1.828(4) . ?
Si10 C86A 1.903(5) . ?
O23 H23O 0.9601 . ?
C62 C63 1.388(6) . ?
C62 C67 1.397(6) . ?
C63 C64 1.394(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.371(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.398(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.390(5) . ?
C68 C69 1.403(5) . ?
C69 C70 1.388(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(6) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.393(5) . ?
C74 C75 1.398(5) . ?
C75 C76 1.393(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.397(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.387(5) . ?
C80 C85 1.392(6) . ?
C81 C82 1.388(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.387(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.388(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C91 1.395(3) . ?
C86 C87 1.397(3) . ?
C87 C88 1.396(3) . ?
C87 H87A 0.9500 . ?
C88 C89 1.394(3) . ?
C88 H88A 0.9500 . ?
C89 C90 1.398(3) . ?
C89 H89A 0.9500 . ?
C90 C91 1.396(3) . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C86A C87A 1.394(3) . ?
C86A C91A 1.397(3) . ?
C87A C88A 1.395(3) . ?
C87A H87B 0.9500 . ?
C88A C89A 1.396(3) . ?
C88A H88B 0.9500 . ?
C89A C90A 1.396(3) . ?
C89A H89B 0.9500 . ?
C90A C91A 1.394(3) . ?
C90A H90B 0.9500 . ?
C91A H91B 0.9500 . ?
N8 N9 1.343(5) . ?
N8 C94 1.358(5) . ?
N9 C92 1.354(5) . ?
N10 C99 1.338(5) . ?
N10 C95 1.347(5) . ?
C92 C93 1.402(7) . ?
C92 C100 1.485(6) . ?
C93 C94 1.386(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.449(6) . ?
C95 C96 1.383(6) . ?
C96 C97 1.378(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.387(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.376(6) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C101 1.373(8) . ?
C100 C105 1.394(7) . ?
C101 C102 1.396(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.380(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.342(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.408(8) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
N11 C108 1.340(4) . ?
N11 N12 1.350(4) . ?
N12 C106 1.362(5) . ?
N13 C113 1.325(5) . ?
N13 C109 1.350(5) . ?
C106 C107 1.399(6) . ?
C106 C11A 1.434(6) . ?
C106 C114 1.538(7) . ?
C107 C108 1.376(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.441(6) . ?
C109 C110 1.385(5) . ?
C110 C111 1.360(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.374(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.388(6) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.395(3) . ?
C114 C119 1.396(3) . ?
C115 C116 1.396(3) . ?
C115 H11A 0.9500 . ?
C116 C117 1.395(3) . ?
C116 H11G 0.9500 . ?
C117 C118 1.396(3) . ?
C117 H11H 0.9500 . ?
C118 C119 1.395(3) . ?
C118 H11I 0.9500 . ?
C119 H11J 0.9500 . ?
C11A C11B 1.395(3) . ?
C11A C11F 1.397(3) . ?
C11B C11C 1.396(3) . ?
C11B H11B 0.9500 . ?
C11C C11D 1.395(3) . ?
C11C H11C 0.9500 . ?
C11D C11E 1.395(3) . ?
C11D H11D 0.9500 . ?
C11E C11F 1.394(3) . ?
C11E H11E 0.9500 . ?
C11F H11F 0.9500 . ?
O24 C120 1.246(5) . ?
N14 C120 1.328(6) . ?
N14 C121 1.446(7) . ?
N14 C122 1.463(7) . ?
C120 H120 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
O25 C123 1.233(3) . ?
N15 C123 1.334(2) . ?
N15 C125 1.454(3) . ?
N15 C124 1.455(3) . ?
C123 H123 0.9500 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
O26 C126 1.235(3) . ?
N16 C126 1.332(3) . ?
N16 C128 1.452(3) . ?
N16 C127 1.458(3) . ?
C126 H126 0.9500 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 0.9800 . ?
C128 H12P 0.9800 . ?
C128 H12Q 0.9800 . ?
C128 H12R 0.9800 . ?

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
O6 Cu1 O9 170.75(10) . 2_667 ?
O6 Cu1 O7 96.02(9) . . ?
O9 Cu1 O7 80.71(9) 2_667 . ?
O6 Cu1 O8 86.54(9) . 2_667 ?
O9 Cu1 O8 94.59(9) 2_667 2_667 ?
O7 Cu1 O8 165.88(10) . 2_667 ?
O6 Cu1 O12 98.70(9) . . ?
O9 Cu1 O12 90.07(9) 2_667 . ?
O7 Cu1 O12 91.49(9) . . ?
O8 Cu1 O12 101.88(9) 2_667 . ?
O7 Cu2 O10 168.59(10) . 2_667 ?
O7 Cu2 O11 96.79(9) . . ?
O10 Cu2 O11 85.95(10) 2_667 . ?
O7 Cu2 O9 81.59(9) . 2_667 ?
O10 Cu2 O9 95.82(9) 2_667 2_667 ?
O11 Cu2 O9 178.13(10) . 2_667 ?
N1 Cu3 O10 94.52(13) . 2_667 ?
N1 Cu3 N5 153.44(14) . . ?
O10 Cu3 N5 97.73(11) 2_667 . ?
N1 Cu3 N3 81.48(15) . . ?
O10 Cu3 N3 162.70(13) 2_667 . ?
N5 Cu3 N3 93.00(14) . . ?
N1 Cu3 O11 116.10(12) . . ?
O10 Cu3 O11 75.54(9) 2_667 . ?
N5 Cu3 O11 89.82(10) . . ?
N3 Cu3 O11 91.03(11) . . ?
N4 Cu4 O8 173.15(11) . . ?
N4 Cu4 O11 90.56(11) . . ?
O8 Cu4 O11 94.92(9) . . ?
N4 Cu4 N6 80.64(13) . . ?
O8 Cu4 N6 93.16(11) . . ?
O11 Cu4 N6 165.60(11) . . ?
N4 Cu4 O6 102.93(11) . 2_667 ?
O8 Cu4 O6 81.08(9) . 2_667 ?
O11 Cu4 O6 91.34(9) . 2_667 ?
N6 Cu4 O6 101.69(11) . 2_667 ?
O6 Si1 O5 112.47(12) . . ?
O6 Si1 O1 107.61(12) . . ?
O5 Si1 O1 107.01(12) . . ?
O6 Si1 C1 117.92(14) . . ?
O5 Si1 C1 103.59(14) . . ?
O1 Si1 C1 107.68(14) . . ?
O7 Si2 O1 111.19(12) . . ?
O7 Si2 O2 108.46(12) . . ?
O1 Si2 O2 109.22(12) . . ?
O7 Si2 C7 114.10(14) . . ?
O1 Si2 C7 107.52(14) . . ?
O2 Si2 C7 106.15(14) . . ?
O8 Si3 O2 112.48(12) . . ?
O8 Si3 O3 108.24(12) . . ?
O2 Si3 O3 109.19(12) . . ?
O8 Si3 C13 109.20(14) . . ?
O2 Si3 C13 103.77(14) . . ?
O3 Si3 C13 114.02(14) . . ?
O9 Si4 O4 107.38(12) . . ?
O9 Si4 O3 108.83(12) . . ?
O4 Si4 O3 111.32(12) . . ?
O9 Si4 C19 115.98(13) . . ?
O4 Si4 C19 107.59(14) . . ?
O3 Si4 C19 105.78(14) . . ?
O10 Si5 O5 110.15(13) . . ?
O10 Si5 O4 110.24(12) . . ?
O5 Si5 O4 107.07(12) . . ?
O10 Si5 C25 113.87(14) . . ?
O5 Si5 C25 109.49(15) . . ?
O4 Si5 C25 105.73(14) . . ?
Si2 O1 Si1 136.23(15) . . ?
Si3 O2 Si2 138.17(15) . . ?
Si3 O3 Si4 129.47(14) . . ?
Si4 O4 Si5 129.45(14) . . ?
Si5 O5 Si1 141.59(15) . . ?
Si1 O6 Cu1 129.40(13) . . ?
Si1 O6 Cu4 129.68(13) . 2_667 ?
Cu1 O6 Cu4 92.99(9) . 2_667 ?
Si2 O7 Cu2 132.04(13) . . ?
Si2 O7 Cu1 125.84(13) . . ?
Cu2 O7 Cu1 98.36(10) . . ?
Si3 O8 Cu4 124.72(13) . . ?
Si3 O8 Cu1 125.53(13) . 2_667 ?
Cu4 O8 Cu1 99.08(10) . 2_667 ?
Si4 O9 Cu2 134.27(13) . 2_667 ?
Si4 O9 Cu1 127.54(13) . 2_667 ?
Cu2 O9 Cu1 98.19(10) 2_667 2_667 ?
Si5 O10 Cu2 118.02(13) . 2_667 ?
Si5 O10 Cu3 134.04(14) . 2_667 ?
Cu2 O10 Cu3 102.64(10) 2_667 2_667 ?
Cu2 O11 Cu4 106.65(10) . . ?
Cu2 O11 Cu3 90.54(9) . . ?
Cu4 O11 Cu3 110.11(10) . . ?
Cu2 O11 H11O 103.1 . . ?
Cu4 O11 H11O 103.1 . . ?
Cu3 O11 H11O 138.6 . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 Si1 120.0(3) . . ?
C2 C1 Si1 122.6(3) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C12 C7 C8 117.7(3) . . ?
C12 C7 Si2 120.1(3) . . ?
C8 C7 Si2 122.3(3) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 121.2(4) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C18 C13 C14 117.6(3) . . ?
C18 C13 Si3 119.8(3) . . ?
C14 C13 Si3 122.3(3) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C24 C19 C20 117.3(3) . . ?
C24 C19 Si4 121.0(3) . . ?
C20 C19 Si4 121.7(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 121.9(4) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
C26 C25 C30 117.7(4) . . ?
C26 C25 Si5 123.8(3) . . ?
C30 C25 Si5 118.5(3) . . ?
C25 C26 C27 121.3(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C25 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
N2 N1 C33 110.6(3) . . ?
N2 N1 Cu3 133.7(3) . . ?
C33 N1 Cu3 115.2(3) . . ?
N1 N2 C31 106.0(4) . . ?
C38 N3 C34 119.9(4) . . ?
C38 N3 Cu3 126.6(3) . . ?
C34 N3 Cu3 113.3(3) . . ?
N2 C31 C32 110.6(4) . . ?
N2 C31 C39 119.8(5) . . ?
C32 C31 C39 129.6(4) . . ?
C33 C32 C31 104.7(4) . . ?
C33 C32 H32 127.7 . . ?
C31 C32 H32 127.7 . . ?
N1 C33 C32 108.2(4) . . ?
N1 C33 C34 115.6(4) . . ?
C32 C33 C34 136.2(4) . . ?
N3 C34 C35 120.9(5) . . ?
N3 C34 C33 114.1(3) . . ?
C35 C34 C33 124.9(5) . . ?
C36 C35 C34 118.7(6) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 118.4(6) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
N3 C38 C37 121.8(6) . . ?
N3 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C44 C39 C40 118.0(6) . . ?
C44 C39 C31 121.8(5) . . ?
C40 C39 C31 120.2(6) . . ?
C39 C40 C41 120.3(9) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.3(7) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.7(9) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 120.9(7) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C47 N4 N5 110.0(3) . . ?
C47 N4 Cu4 116.9(3) . . ?
N5 N4 Cu4 133.1(2) . . ?
N4 N5 C45 107.1(3) . . ?
N4 N5 Cu3 115.6(2) . . ?
C45 N5 Cu3 136.8(3) . . ?
C52 N6 C48 119.0(3) . . ?
C52 N6 Cu4 127.0(2) . . ?
C48 N6 Cu4 113.8(3) . . ?
N5 C45 C46 108.9(4) . . ?
N5 C45 C53 122.3(4) . . ?
C46 C45 C53 128.8(4) . . ?
C47 C46 C45 105.7(4) . . ?
C47 C46 H46 127.2 . . ?
C45 C46 H46 127.2 . . ?
N4 C47 C46 108.3(4) . . ?
N4 C47 C48 115.4(3) . . ?
C46 C47 C48 136.2(4) . . ?
N6 C48 C49 121.3(4) . . ?
N6 C48 C47 113.1(3) . . ?
C49 C48 C47 125.6(4) . . ?
C48 C49 C50 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 118.2(4) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
N6 C52 C51 122.9(4) . . ?
N6 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C58 C53 C54 118.4(6) . . ?
C58 C53 C45 124.2(5) . . ?
C54 C53 C45 117.2(6) . . ?
C53 C54 C55 119.5(9) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 121.2(8) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C55 118.3(6) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C56 C57 C58 121.3(8) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C53 C58 C57 121.2(6) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C59 O12 Cu1 120.4(2) . . ?
C59 N7 C60 120.3(4) . . ?
C59 N7 C61 121.2(4) . . ?
C60 N7 C61 118.6(4) . . ?
O12 C59 N7 125.0(4) . . ?
O12 C59 H59 117.5 . . ?
N7 C59 H59 117.5 . . ?
N7 C60 H60A 109.5 . . ?
N7 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N7 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N7 C61 H61A 109.5 . . ?
N7 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N7 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O18 Cu5 O21 176.88(9) . 2_566 ?
O18 Cu5 O20 86.82(10) . 2_566 ?
O21 Cu5 O20 94.97(10) 2_566 2_566 ?
O18 Cu5 O19 96.58(9) . . ?
O21 Cu5 O19 81.06(9) 2_566 . ?
O20 Cu5 O19 165.37(9) 2_566 . ?
O18 Cu5 O24 91.90(10) . . ?
O21 Cu5 O24 90.40(11) 2_566 . ?
O20 Cu5 O24 97.82(10) 2_566 . ?
O19 Cu5 O24 96.28(10) . . ?
O23 Cu6 O21 173.28(10) . 2_566 ?
O23 Cu6 O22 85.26(10) . 2_566 ?
O21 Cu6 O22 96.81(10) 2_566 2_566 ?
O23 Cu6 O19 96.08(10) . . ?
O21 Cu6 O19 81.45(9) 2_566 . ?
O22 Cu6 O19 176.04(10) 2_566 . ?
N8 Cu7 O22 96.58(12) . 2_566 ?
N8 Cu7 N12 146.06(14) . . ?
O22 Cu7 N12 99.69(12) 2_566 . ?
N8 Cu7 N10 80.95(14) . . ?
O22 Cu7 N10 158.51(12) 2_566 . ?
N12 Cu7 N10 93.74(13) . . ?
N8 Cu7 O23 125.41(12) . . ?
O22 Cu7 O23 75.11(9) 2_566 . ?
N12 Cu7 O23 87.67(11) . . ?
N10 Cu7 O23 88.85(11) . . ?
N11 Cu8 O20 172.30(11) . . ?
N11 Cu8 O23 89.03(11) . . ?
O20 Cu8 O23 98.06(10) . . ?
N11 Cu8 N13 79.88(13) . . ?
O20 Cu8 N13 92.44(11) . . ?
O23 Cu8 N13 157.76(13) . . ?
N11 Cu8 O18 105.13(10) . 2_566 ?
O20 Cu8 O18 78.33(9) . 2_566 ?
O23 Cu8 O18 87.48(8) . 2_566 ?
N13 Cu8 O18 113.93(12) . 2_566 ?
O18 Si6 O17 110.20(13) . . ?
O18 Si6 O13 110.89(12) . . ?
O17 Si6 O13 107.71(13) . . ?
O18 Si6 C62 115.26(14) . . ?
O17 Si6 C62 105.39(16) . . ?
O13 Si6 C62 107.00(15) . . ?
O19 Si7 O13 109.41(12) . . ?
O19 Si7 O14 112.35(12) . . ?
O13 Si7 O14 107.81(13) . . ?
O19 Si7 C68 108.37(14) . . ?
O13 Si7 C68 113.16(14) . . ?
O14 Si7 C68 105.77(15) . . ?
O20 Si8 O14 110.10(12) . . ?
O20 Si8 O15 109.23(13) . . ?
O14 Si8 O15 110.28(14) . . ?
O20 Si8 C74 109.71(14) . . ?
O14 Si8 C74 110.36(14) . . ?
O15 Si8 C74 107.10(14) . . ?
O21 Si9 O16 108.13(13) . . ?
O21 Si9 O15 107.92(13) . . ?
O16 Si9 O15 109.22(14) . . ?
O21 Si9 C80 114.78(15) . . ?
O16 Si9 C80 108.43(15) . . ?
O15 Si9 C80 108.26(15) . . ?
O22 Si10 O17 109.98(13) . . ?
O22 Si10 O16 109.19(13) . . ?
O17 Si10 O16 107.52(14) . . ?
O22 Si10 C86 121.22(11) . . ?
O17 Si10 C86 105.39(16) . . ?
O16 Si10 C86 102.67(16) . . ?
O22 Si10 C86A 116.76(18) . . ?
O17 Si10 C86A 108.0(2) . . ?
O16 Si10 C86A 104.90(14) . . ?
Si7 O13 Si6 134.04(15) . . ?
Si8 O14 Si7 137.33(15) . . ?
Si8 O15 Si9 127.92(15) . . ?
Si9 O16 Si10 127.24(15) . . ?
Si10 O17 Si6 141.70(16) . . ?
Si6 O18 Cu5 124.10(13) . . ?
Si6 O18 Cu8 135.19(13) . 2_566 ?
Cu5 O18 Cu8 91.92(9) . 2_566 ?
Si7 O19 Cu6 124.88(13) . . ?
Si7 O19 Cu5 124.06(13) . . ?
Cu6 O19 Cu5 97.50(10) . . ?
Si8 O20 Cu8 126.88(14) . . ?
Si8 O20 Cu5 122.71(13) . 2_566 ?
Cu8 O20 Cu5 102.92(10) . 2_566 ?
Si9 O21 Cu6 131.55(14) . 2_566 ?
Si9 O21 Cu5 128.45(14) . 2_566 ?
Cu6 O21 Cu5 99.47(10) 2_566 2_566 ?
Si10 O22 Cu7 138.79(15) . 2_566 ?
Si10 O22 Cu6 115.99(14) . 2_566 ?
Cu7 O22 Cu6 103.54(11) 2_566 2_566 ?
Cu6 O23 Cu8 104.89(11) . . ?
Cu6 O23 Cu7 91.10(9) . . ?
Cu8 O23 Cu7 111.34(10) . . ?
Cu6 O23 H23O 101.3 . . ?
Cu8 O23 H23O 101.3 . . ?
Cu7 O23 H23O 140.7 . . ?
C63 C62 C67 117.5(4) . . ?
C63 C62 Si6 120.0(3) . . ?
C67 C62 Si6 122.3(3) . . ?
C62 C63 C64 122.1(4) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C65 C64 C63 119.3(4) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C67 119.6(5) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C62 C67 C66 121.0(5) . . ?
C62 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C73 C68 C69 117.4(3) . . ?
C73 C68 Si7 122.9(3) . . ?
C69 C68 Si7 119.4(3) . . ?
C70 C69 C68 121.3(4) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C71 C70 C69 119.8(4) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C72 C71 C70 120.0(4) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 119.7(4) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C72 C73 C68 121.8(4) . . ?
C72 C73 H73 119.1 . . ?
C68 C73 H73 119.1 . . ?
C79 C74 C75 117.5(3) . . ?
C79 C74 Si8 121.4(3) . . ?
C75 C74 Si8 120.7(3) . . ?
C76 C75 C74 121.7(4) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C77 C76 C75 119.4(4) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C78 C77 C76 119.9(4) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.2(4) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C74 C79 C78 121.1(4) . . ?
C74 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C81 C80 C85 117.5(4) . . ?
C81 C80 Si9 122.7(3) . . ?
C85 C80 Si9 119.7(3) . . ?
C80 C81 C82 121.4(4) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 H81 119.3 . . ?
C83 C82 C81 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C82 119.5(4) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 119.9(5) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C80 121.6(4) . . ?
C84 C85 H85 119.2 . . ?
C80 C85 H85 119.2 . . ?
C91 C86 C87 120.0(2) . . ?
C91 C86 Si10 122.0(3) . . ?
C87 C86 Si10 118.0(3) . . ?
C88 C87 C86 120.0(2) . . ?
C88 C87 H87A 120.0 . . ?
C86 C87 H87A 120.0 . . ?
C89 C88 C87 119.9(2) . . ?
C89 C88 H88A 120.0 . . ?
C87 C88 H88A 120.0 . . ?
C88 C89 C90 120.1(2) . . ?
C88 C89 H89A 119.9 . . ?
C90 C89 H89A 119.9 . . ?
C91 C90 C89 119.8(2) . . ?
C91 C90 H90A 120.1 . . ?
C89 C90 H90A 120.1 . . ?
C86 C91 C90 120.1(2) . . ?
C86 C91 H91A 120.0 . . ?
C90 C91 H91A 120.0 . . ?
C87A C86A C91A 119.8(2) . . ?
C87A C86A Si10 122.5(4) . . ?
C91A C86A Si10 117.8(4) . . ?
C86A C87A C88A 120.2(2) . . ?
C86A C87A H87B 119.9 . . ?
C88A C87A H87B 119.9 . . ?
C87A C88A C89A 120.1(2) . . ?
C87A C88A H88B 120.0 . . ?
C89A C88A H88B 120.0 . . ?
C88A C89A C90A 119.8(2) . . ?
C88A C89A H89B 120.1 . . ?
C90A C89A H89B 120.1 . . ?
C91A C90A C89A 120.0(2) . . ?
C91A C90A H90B 120.0 . . ?
C89A C90A H90B 120.0 . . ?
C90A C91A C86A 120.2(2) . . ?
C90A C91A H91B 119.9 . . ?
C86A C91A H91B 119.9 . . ?
N9 N8 C94 110.9(3) . . ?
N9 N8 Cu7 133.3(3) . . ?
C94 N8 Cu7 115.5(3) . . ?
N8 N9 C92 105.9(3) . . ?
C99 N10 C95 119.5(3) . . ?
C99 N10 Cu7 126.2(3) . . ?
C95 N10 Cu7 113.6(3) . . ?
N9 C92 C93 111.0(4) . . ?
N9 C92 C100 119.1(4) . . ?
C93 C92 C100 129.9(4) . . ?
C94 C93 C92 104.1(4) . . ?
C94 C93 H93 128.0 . . ?
C92 C93 H93 128.0 . . ?
N8 C94 C93 108.2(4) . . ?
N8 C94 C95 115.5(3) . . ?
C93 C94 C95 136.4(4) . . ?
N10 C95 C96 120.5(4) . . ?
N10 C95 C94 114.0(3) . . ?
C96 C95 C94 125.5(4) . . ?
C97 C96 C95 120.0(4) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C98 119.0(4) . . ?
C96 C97 H97 120.5 . . ?
C98 C97 H97 120.5 . . ?
C99 C98 C97 118.3(4) . . ?
C99 C98 H98 120.8 . . ?
C97 C98 H98 120.8 . . ?
N10 C99 C98 122.6(4) . . ?
N10 C99 H99 118.7 . . ?
C98 C99 H99 118.7 . . ?
C101 C100 C105 118.4(5) . . ?
C101 C100 C92 121.0(4) . . ?
C105 C100 C92 120.6(5) . . ?
C100 C101 C102 121.7(6) . . ?
C100 C101 H101 119.1 . . ?
C102 C101 H101 119.1 . . ?
C103 C102 C101 118.9(7) . . ?
C103 C102 H102 120.5 . . ?
C101 C102 H102 120.5 . . ?
C104 C103 C102 120.5(6) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C105 121.1(5) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C100 C105 C104 119.4(6) . . ?
C100 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
C108 N11 N12 109.4(3) . . ?
C108 N11 Cu8 117.3(2) . . ?
N12 N11 Cu8 133.3(2) . . ?
N11 N12 C106 106.9(3) . . ?
N11 N12 Cu7 116.0(2) . . ?
C106 N12 Cu7 135.4(3) . . ?
C113 N13 C109 118.4(3) . . ?
C113 N13 Cu8 127.8(3) . . ?
C109 N13 Cu8 113.8(3) . . ?
N12 C106 C107 109.5(4) . . ?
N12 C106 C11A 130.1(4) . . ?
C107 C106 C11A 120.2(4) . . ?
N12 C106 C114 117.1(4) . . ?
C107 C106 C114 131.8(4) . . ?
C108 C107 C106 104.4(3) . . ?
C108 C107 H107 127.8 . . ?
C106 C107 H107 127.8 . . ?
N11 C108 C107 109.8(3) . . ?
N11 C108 C109 114.9(3) . . ?
C107 C108 C109 135.2(3) . . ?
N13 C109 C110 121.5(4) . . ?
N13 C109 C108 113.8(3) . . ?
C110 C109 C108 124.7(4) . . ?
C111 C110 C109 119.3(4) . . ?
C111 C110 H110 120.4 . . ?
C109 C110 H110 120.4 . . ?
C110 C111 C112 119.6(4) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 H111 120.2 . . ?
C111 C112 C113 118.4(4) . . ?
C111 C112 H112 120.8 . . ?
C113 C112 H112 120.8 . . ?
N13 C113 C112 122.6(4) . . ?
N13 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
C115 C114 C119 119.9(2) . . ?
C115 C114 C106 124.8(5) . . ?
C119 C114 C106 115.3(5) . . ?
C114 C115 C116 120.0(2) . . ?
C114 C115 H11A 120.0 . . ?
C116 C115 H11A 120.0 . . ?
C117 C116 C115 120.1(2) . . ?
C117 C116 H11G 120.0 . . ?
C115 C116 H11G 120.0 . . ?
C116 C117 C118 120.0(2) . . ?
C116 C117 H11H 120.0 . . ?
C118 C117 H11H 120.0 . . ?
C119 C118 C117 120.0(2) . . ?
C119 C118 H11I 120.0 . . ?
C117 C118 H11I 120.0 . . ?
C118 C119 C114 120.1(2) . . ?
C118 C119 H11J 120.0 . . ?
C114 C119 H11J 120.0 . . ?
C11B C11A C11F 120.0(2) . . ?
C11B C11A C106 118.4(5) . . ?
C11F C11A C106 121.6(5) . . ?
C11A C11B C11C 119.9(2) . . ?
C11A C11B H11B 120.1 . . ?
C11C C11B H11B 120.1 . . ?
C11D C11C C11B 120.1(2) . . ?
C11D C11C H11C 120.0 . . ?
C11B C11C H11C 120.0 . . ?
C11E C11D C11C 120.0(2) . . ?
C11E C11D H11D 120.0 . . ?
C11C C11D H11D 120.0 . . ?
C11F C11E C11D 119.9(2) . . ?
C11F C11E H11E 120.0 . . ?
C11D C11E H11E 120.0 . . ?
C11E C11F C11A 120.1(2) . . ?
C11E C11F H11F 120.0 . . ?
C11A C11F H11F 120.0 . . ?
C120 O24 Cu5 128.3(3) . . ?
C120 N14 C121 121.6(4) . . ?
C120 N14 C122 120.1(5) . . ?
C121 N14 C122 118.3(4) . . ?
O24 C120 N14 124.5(4) . . ?
O24 C120 H120 117.8 . . ?
N14 C120 H120 117.8 . . ?
N14 C121 H12A 109.5 . . ?
N14 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
N14 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N14 C122 H12D 109.5 . . ?
N14 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
N14 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C123 N15 C125 121.0(3) . . ?
C123 N15 C124 120.8(2) . . ?
C125 N15 C124 118.2(2) . . ?
O25 C123 N15 124.2(3) . . ?
O25 C123 H123 117.9 . . ?
N15 C123 H123 117.9 . . ?
N15 C124 H12G 109.5 . . ?
N15 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
N15 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N15 C125 H12J 109.5 . . ?
N15 C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
N15 C125 H12L 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C126 N16 C128 121.7(3) . . ?
C126 N16 C127 120.5(2) . . ?
C128 N16 C127 117.8(2) . . ?
O26 C126 N16 124.0(4) . . ?
O26 C126 H126 118.0 . . ?
N16 C126 H126 118.0 . . ?
N16 C127 H12M 109.5 . . ?
N16 C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
N16 C127 H12O 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
N16 C128 H12P 109.5 . . ?
N16 C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
N16 C128 H12R 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?

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 Si2 O1 Si1 11.5(3) . . . . ?
O2 Si2 O1 Si1 131.2(2) . . . . ?
C7 Si2 O1 Si1 -114.1(2) . . . . ?
O6 Si1 O1 Si2 -11.7(3) . . . . ?
O5 Si1 O1 Si2 -132.8(2) . . . . ?
C1 Si1 O1 Si2 116.4(2) . . . . ?
O8 Si3 O2 Si2 -53.4(3) . . . . ?
O3 Si3 O2 Si2 66.8(2) . . . . ?
C13 Si3 O2 Si2 -171.3(2) . . . . ?
O7 Si2 O2 Si3 48.7(3) . . . . ?
O1 Si2 O2 Si3 -72.6(2) . . . . ?
C7 Si2 O2 Si3 171.8(2) . . . . ?
O8 Si3 O3 Si4 21.7(2) . . . . ?
O2 Si3 O3 Si4 -101.02(19) . . . . ?
C13 Si3 O3 Si4 143.46(19) . . . . ?
O9 Si4 O3 Si3 21.0(2) . . . . ?
O4 Si4 O3 Si3 139.15(18) . . . . ?
C19 Si4 O3 Si3 -104.3(2) . . . . ?
O9 Si4 O4 Si5 2.6(2) . . . . ?
O3 Si4 O4 Si5 -116.40(19) . . . . ?
C19 Si4 O4 Si5 128.13(19) . . . . ?
O10 Si5 O4 Si4 -38.9(2) . . . . ?
O5 Si5 O4 Si4 80.9(2) . . . . ?
C25 Si5 O4 Si4 -162.4(2) . . . . ?
O10 Si5 O5 Si1 34.3(3) . . . . ?
O4 Si5 O5 Si1 -85.6(3) . . . . ?
C25 Si5 O5 Si1 160.3(2) . . . . ?
O6 Si1 O5 Si5 -23.5(3) . . . . ?
O1 Si1 O5 Si5 94.5(3) . . . . ?
C1 Si1 O5 Si5 -151.9(2) . . . . ?
O5 Si1 O6 Cu1 147.52(16) . . . . ?
O1 Si1 O6 Cu1 29.9(2) . . . . ?
C1 Si1 O6 Cu1 -92.0(2) . . . . ?
O5 Si1 O6 Cu4 -72.21(19) . . . 2_667 ?
O1 Si1 O6 Cu4 170.18(15) . . . 2_667 ?
C1 Si1 O6 Cu4 48.3(2) . . . 2_667 ?
O1 Si2 O7 Cu2 179.36(16) . . . . ?
O2 Si2 O7 Cu2 59.3(2) . . . . ?
C7 Si2 O7 Cu2 -58.8(2) . . . . ?
O1 Si2 O7 Cu1 -27.4(2) . . . . ?
O2 Si2 O7 Cu1 -147.54(15) . . . . ?
C7 Si2 O7 Cu1 94.38(19) . . . . ?
O2 Si3 O8 Cu4 -66.35(18) . . . . ?
O3 Si3 O8 Cu4 172.93(13) . . . . ?
C13 Si3 O8 Cu4 48.3(2) . . . . ?
O2 Si3 O8 Cu1 70.61(18) . . . 2_667 ?
O3 Si3 O8 Cu1 -50.12(18) . . . 2_667 ?
C13 Si3 O8 Cu1 -174.76(16) . . . 2_667 ?
O4 Si4 O9 Cu2 15.2(2) . . . 2_667 ?
O3 Si4 O9 Cu2 135.86(18) . . . 2_667 ?
C19 Si4 O9 Cu2 -105.1(2) . . . 2_667 ?
O4 Si4 O9 Cu1 -165.56(15) . . . 2_667 ?
O3 Si4 O9 Cu1 -44.94(19) . . . 2_667 ?
C19 Si4 O9 Cu1 74.1(2) . . . 2_667 ?
O5 Si5 O10 Cu2 -57.91(17) . . . 2_667 ?
O4 Si5 O10 Cu2 60.03(17) . . . 2_667 ?
C25 Si5 O10 Cu2 178.66(16) . . . 2_667 ?
O5 Si5 O10 Cu3 91.3(2) . . . 2_667 ?
O4 Si5 O10 Cu3 -150.74(18) . . . 2_667 ?
C25 Si5 O10 Cu3 -32.1(3) . . . 2_667 ?
O6 Si1 C1 C6 -139.8(3) . . . . ?
O5 Si1 C1 C6 -14.8(4) . . . . ?
O1 Si1 C1 C6 98.4(4) . . . . ?
O6 Si1 C1 C2 46.1(4) . . . . ?
O5 Si1 C1 C2 171.0(3) . . . . ?
O1 Si1 C1 C2 -75.8(4) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
Si1 C1 C2 C3 174.9(4) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
Si1 C1 C6 C5 -173.4(4) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
O7 Si2 C7 C12 -120.6(3) . . . . ?
O1 Si2 C7 C12 3.2(3) . . . . ?
O2 Si2 C7 C12 120.0(3) . . . . ?
O7 Si2 C7 C8 59.3(3) . . . . ?
O1 Si2 C7 C8 -176.9(3) . . . . ?
O2 Si2 C7 C8 -60.1(3) . . . . ?
C12 C7 C8 C9 -0.3(6) . . . . ?
Si2 C7 C8 C9 179.7(3) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
Si2 C7 C12 C11 179.9(3) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
O8 Si3 C13 C18 -126.5(3) . . . . ?
O2 Si3 C13 C18 -6.3(3) . . . . ?
O3 Si3 C13 C18 112.3(3) . . . . ?
O8 Si3 C13 C14 47.4(3) . . . . ?
O2 Si3 C13 C14 167.5(3) . . . . ?
O3 Si3 C13 C14 -73.8(3) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
Si3 C13 C14 C15 -172.8(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C13 0.7(7) . . . . ?
C14 C13 C18 C17 -1.5(6) . . . . ?
Si3 C13 C18 C17 172.7(3) . . . . ?
O9 Si4 C19 C24 -106.3(3) . . . . ?
O4 Si4 C19 C24 133.5(3) . . . . ?
O3 Si4 C19 C24 14.5(3) . . . . ?
O9 Si4 C19 C20 75.5(3) . . . . ?
O4 Si4 C19 C20 -44.7(3) . . . . ?
O3 Si4 C19 C20 -163.8(3) . . . . ?
C24 C19 C20 C21 -0.1(5) . . . . ?
Si4 C19 C20 C21 178.2(3) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C19 0.7(6) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
Si4 C19 C24 C23 -179.0(3) . . . . ?
O10 Si5 C25 C26 125.5(6) . . . . ?
O5 Si5 C25 C26 1.7(6) . . . . ?
O4 Si5 C25 C26 -113.3(6) . . . . ?
O10 Si5 C25 C30 -57.4(5) . . . . ?
O5 Si5 C25 C30 178.8(4) . . . . ?
O4 Si5 C25 C30 63.8(5) . . . . ?
C30 C25 C26 C27 -2.4(13) . . . . ?
Si5 C25 C26 C27 174.7(8) . . . . ?
C25 C26 C27 C28 -0.5(17) . . . . ?
C26 C27 C28 C29 3.2(17) . . . . ?
C27 C28 C29 C30 -2.8(15) . . . . ?
C28 C29 C30 C25 -0.2(13) . . . . ?
C26 C25 C30 C29 2.7(11) . . . . ?
Si5 C25 C30 C29 -174.6(7) . . . . ?
C33 N1 N2 C31 -0.5(5) . . . . ?
Cu3 N1 N2 C31 170.9(3) . . . . ?
N1 N2 C31 C32 1.3(5) . . . . ?
N1 N2 C31 C39 -177.2(4) . . . . ?
N2 C31 C32 C33 -1.6(5) . . . . ?
C39 C31 C32 C33 176.7(5) . . . . ?
N2 N1 C33 C32 -0.5(5) . . . . ?
Cu3 N1 C33 C32 -173.6(3) . . . . ?
N2 N1 C33 C34 176.5(4) . . . . ?
Cu3 N1 C33 C34 3.4(5) . . . . ?
C31 C32 C33 N1 1.3(5) . . . . ?
C31 C32 C33 C34 -174.9(5) . . . . ?
C38 N3 C34 C35 -0.4(7) . . . . ?
Cu3 N3 C34 C35 -174.7(4) . . . . ?
C38 N3 C34 C33 179.6(4) . . . . ?
Cu3 N3 C34 C33 5.4(5) . . . . ?
N1 C33 C34 N3 -5.9(6) . . . . ?
C32 C33 C34 N3 170.1(5) . . . . ?
N1 C33 C34 C35 174.2(4) . . . . ?
C32 C33 C34 C35 -9.8(9) . . . . ?
N3 C34 C35 C36 0.1(8) . . . . ?
C33 C34 C35 C36 180.0(5) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C34 N3 C38 C37 0.4(7) . . . . ?
Cu3 N3 C38 C37 173.8(4) . . . . ?
C36 C37 C38 N3 0.0(9) . . . . ?
N2 C31 C39 C44 26.8(7) . . . . ?
C32 C31 C39 C44 -151.3(5) . . . . ?
N2 C31 C39 C40 -154.1(5) . . . . ?
C32 C31 C39 C40 27.8(8) . . . . ?
C44 C39 C40 C41 0.5(10) . . . . ?
C31 C39 C40 C41 -178.6(6) . . . . ?
C39 C40 C41 C42 -0.6(13) . . . . ?
C40 C41 C42 C43 0.6(14) . . . . ?
C41 C42 C43 C44 -0.6(12) . . . . ?
C42 C43 C44 C39 0.4(10) . . . . ?
C40 C39 C44 C43 -0.4(8) . . . . ?
C31 C39 C44 C43 178.7(5) . . . . ?
C47 N4 N5 C45 0.5(4) . . . . ?
Cu4 N4 N5 C45 -178.9(3) . . . . ?
C47 N4 N5 Cu3 173.3(3) . . . . ?
Cu4 N4 N5 Cu3 -6.1(4) . . . . ?
N4 N5 C45 C46 -0.9(5) . . . . ?
Cu3 N5 C45 C46 -171.5(3) . . . . ?
N4 N5 C45 C53 178.4(4) . . . . ?
Cu3 N5 C45 C53 7.8(7) . . . . ?
N5 C45 C46 C47 1.0(6) . . . . ?
C53 C45 C46 C47 -178.2(5) . . . . ?
N5 N4 C47 C46 0.1(5) . . . . ?
Cu4 N4 C47 C46 179.6(3) . . . . ?
N5 N4 C47 C48 180.0(3) . . . . ?
Cu4 N4 C47 C48 -0.5(5) . . . . ?
C45 C46 C47 N4 -0.6(6) . . . . ?
C45 C46 C47 C48 179.5(5) . . . . ?
C52 N6 C48 C49 1.4(6) . . . . ?
Cu4 N6 C48 C49 177.3(4) . . . . ?
C52 N6 C48 C47 -178.7(4) . . . . ?
Cu4 N6 C48 C47 -2.8(5) . . . . ?
N4 C47 C48 N6 2.2(6) . . . . ?
C46 C47 C48 N6 -177.9(5) . . . . ?
N4 C47 C48 C49 -177.9(5) . . . . ?
C46 C47 C48 C49 1.9(9) . . . . ?
N6 C48 C49 C50 -0.6(8) . . . . ?
C47 C48 C49 C50 179.6(5) . . . . ?
C48 C49 C50 C51 -0.7(9) . . . . ?
C49 C50 C51 C52 1.2(8) . . . . ?
C48 N6 C52 C51 -1.0(6) . . . . ?
Cu4 N6 C52 C51 -176.2(3) . . . . ?
C50 C51 C52 N6 -0.3(7) . . . . ?
N5 C45 C53 C58 2.3(8) . . . . ?
C46 C45 C53 C58 -178.6(6) . . . . ?
N5 C45 C53 C54 -172.0(7) . . . . ?
C46 C45 C53 C54 7.1(9) . . . . ?
C58 C53 C54 C55 3.2(14) . . . . ?
C45 C53 C54 C55 177.9(9) . . . . ?
C53 C54 C55 C56 -1.1(17) . . . . ?
C54 C55 C56 C57 -1.7(15) . . . . ?
C55 C56 C57 C58 2.4(11) . . . . ?
C54 C53 C58 C57 -2.6(10) . . . . ?
C45 C53 C58 C57 -176.8(5) . . . . ?
C56 C57 C58 C53 -0.3(10) . . . . ?
Cu1 O12 C59 N7 174.9(3) . . . . ?
C60 N7 C59 O12 -1.9(6) . . . . ?
C61 N7 C59 O12 178.8(4) . . . . ?
O19 Si7 O13 Si6 20.3(2) . . . . ?
O14 Si7 O13 Si6 -102.2(2) . . . . ?
C68 Si7 O13 Si6 141.2(2) . . . . ?
O18 Si6 O13 Si7 -23.0(2) . . . . ?
O17 Si6 O13 Si7 97.6(2) . . . . ?
C62 Si6 O13 Si7 -149.5(2) . . . . ?
O20 Si8 O14 Si7 25.1(3) . . . . ?
O15 Si8 O14 Si7 -95.5(3) . . . . ?
C74 Si8 O14 Si7 146.3(2) . . . . ?
O19 Si7 O14 Si8 -9.3(3) . . . . ?
O13 Si7 O14 Si8 111.4(2) . . . . ?
C68 Si7 O14 Si8 -127.3(2) . . . . ?
O20 Si8 O15 Si9 -34.9(2) . . . . ?
O14 Si8 O15 Si9 86.2(2) . . . . ?
C74 Si8 O15 Si9 -153.7(2) . . . . ?
O21 Si9 O15 Si8 -10.0(2) . . . . ?
O16 Si9 O15 Si8 -127.4(2) . . . . ?
C80 Si9 O15 Si8 114.8(2) . . . . ?
O21 Si9 O16 Si10 -1.0(2) . . . . ?
O15 Si9 O16 Si10 116.2(2) . . . . ?
C80 Si9 O16 Si10 -126.0(2) . . . . ?
O22 Si10 O16 Si9 45.4(2) . . . . ?
O17 Si10 O16 Si9 -73.9(2) . . . . ?
C86 Si10 O16 Si9 175.2(2) . . . . ?
C86A Si10 O16 Si9 171.2(3) . . . . ?
O22 Si10 O17 Si6 -11.1(3) . . . . ?
O16 Si10 O17 Si6 107.7(3) . . . . ?
C86 Si10 O17 Si6 -143.3(3) . . . . ?
C86A Si10 O17 Si6 -139.6(2) . . . . ?
O18 Si6 O17 Si10 -2.4(3) . . . . ?
O13 Si6 O17 Si10 -123.5(3) . . . . ?
C62 Si6 O17 Si10 122.6(3) . . . . ?
O17 Si6 O18 Cu5 -136.20(15) . . . . ?
O13 Si6 O18 Cu5 -17.03(19) . . . . ?
C62 Si6 O18 Cu5 104.71(19) . . . . ?
O17 Si6 O18 Cu8 86.15(19) . . . 2_566 ?
O13 Si6 O18 Cu8 -154.68(16) . . . 2_566 ?
C62 Si6 O18 Cu8 -32.9(2) . . . 2_566 ?
O13 Si7 O19 Cu6 153.16(14) . . . . ?
O14 Si7 O19 Cu6 -87.14(18) . . . . ?
C68 Si7 O19 Cu6 29.4(2) . . . . ?
O13 Si7 O19 Cu5 21.61(19) . . . . ?
O14 Si7 O19 Cu5 141.31(15) . . . . ?
C68 Si7 O19 Cu5 -102.20(18) . . . . ?
O14 Si8 O20 Cu8 77.04(18) . . . . ?
O15 Si8 O20 Cu8 -161.72(15) . . . . ?
C74 Si8 O20 Cu8 -44.6(2) . . . . ?
O14 Si8 O20 Cu5 -67.44(18) . . . 2_566 ?
O15 Si8 O20 Cu5 53.80(18) . . . 2_566 ?
C74 Si8 O20 Cu5 170.92(15) . . . 2_566 ?
O16 Si9 O21 Cu6 -27.5(2) . . . 2_566 ?
O15 Si9 O21 Cu6 -145.49(17) . . . 2_566 ?
C80 Si9 O21 Cu6 93.7(2) . . . 2_566 ?
O16 Si9 O21 Cu5 162.70(16) . . . 2_566 ?
O15 Si9 O21 Cu5 44.7(2) . . . 2_566 ?
C80 Si9 O21 Cu5 -76.1(2) . . . 2_566 ?
O17 Si10 O22 Cu7 -108.3(2) . . . 2_566 ?
O16 Si10 O22 Cu7 134.0(2) . . . 2_566 ?
C86 Si10 O22 Cu7 15.1(3) . . . 2_566 ?
C86A Si10 O22 Cu7 15.3(3) . . . 2_566 ?
O17 Si10 O22 Cu6 53.92(18) . . . 2_566 ?
O16 Si10 O22 Cu6 -63.83(17) . . . 2_566 ?
C86 Si10 O22 Cu6 177.3(2) . . . 2_566 ?
C86A Si10 O22 Cu6 177.5(2) . . . 2_566 ?
O18 Si6 C62 C63 67.6(3) . . . . ?
O17 Si6 C62 C63 -54.1(3) . . . . ?
O13 Si6 C62 C63 -168.6(3) . . . . ?
O18 Si6 C62 C67 -117.3(3) . . . . ?
O17 Si6 C62 C67 121.0(3) . . . . ?
O13 Si6 C62 C67 6.5(4) . . . . ?
C67 C62 C63 C64 3.7(6) . . . . ?
Si6 C62 C63 C64 179.0(3) . . . . ?
C62 C63 C64 C65 -2.9(6) . . . . ?
C63 C64 C65 C66 -0.1(8) . . . . ?
C64 C65 C66 C67 2.1(8) . . . . ?
C63 C62 C67 C66 -1.6(6) . . . . ?
Si6 C62 C67 C66 -176.8(4) . . . . ?
C65 C66 C67 C62 -1.2(8) . . . . ?
O19 Si7 C68 C73 -138.5(3) . . . . ?
O13 Si7 C68 C73 100.0(3) . . . . ?
O14 Si7 C68 C73 -17.8(3) . . . . ?
O19 Si7 C68 C69 34.8(3) . . . . ?
O13 Si7 C68 C69 -86.7(3) . . . . ?
O14 Si7 C68 C69 155.5(3) . . . . ?
C73 C68 C69 C70 -1.3(6) . . . . ?
Si7 C68 C69 C70 -174.9(3) . . . . ?
C68 C69 C70 C71 -1.4(7) . . . . ?
C69 C70 C71 C72 2.5(7) . . . . ?
C70 C71 C72 C73 -1.0(7) . . . . ?
C71 C72 C73 C68 -1.7(6) . . . . ?
C69 C68 C73 C72 2.8(6) . . . . ?
Si7 C68 C73 C72 176.2(3) . . . . ?
O20 Si8 C74 C79 -120.5(3) . . . . ?
O14 Si8 C74 C79 118.0(3) . . . . ?
O15 Si8 C74 C79 -2.0(3) . . . . ?
O20 Si8 C74 C75 52.0(3) . . . . ?
O14 Si8 C74 C75 -69.5(3) . . . . ?
O15 Si8 C74 C75 170.5(3) . . . . ?
C79 C74 C75 C76 2.4(6) . . . . ?
Si8 C74 C75 C76 -170.4(3) . . . . ?
C74 C75 C76 C77 -1.6(6) . . . . ?
C75 C76 C77 C78 -0.6(7) . . . . ?
C76 C77 C78 C79 1.8(7) . . . . ?
C75 C74 C79 C78 -1.2(6) . . . . ?
Si8 C74 C79 C78 171.6(4) . . . . ?
C77 C78 C79 C74 -0.9(7) . . . . ?
O21 Si9 C80 C81 103.6(3) . . . . ?
O16 Si9 C80 C81 -135.4(3) . . . . ?
O15 Si9 C80 C81 -17.0(4) . . . . ?
O21 Si9 C80 C85 -76.1(4) . . . . ?
O16 Si9 C80 C85 44.9(4) . . . . ?
O15 Si9 C80 C85 163.3(3) . . . . ?
C85 C80 C81 C82 1.7(7) . . . . ?
Si9 C80 C81 C82 -178.0(4) . . . . ?
C80 C81 C82 C83 -1.0(8) . . . . ?
C81 C82 C83 C84 -0.7(9) . . . . ?
C82 C83 C84 C85 1.6(10) . . . . ?
C83 C84 C85 C80 -0.8(9) . . . . ?
C81 C80 C85 C84 -0.8(7) . . . . ?
Si9 C80 C85 C84 178.9(4) . . . . ?
O22 Si10 C86 C91 -91.9(2) . . . . ?
O17 Si10 C86 C91 33.6(2) . . . . ?
O16 Si10 C86 C91 146.1(2) . . . . ?
O22 Si10 C86 C87 88.1(2) . . . . ?
O17 Si10 C86 C87 -146.4(2) . . . . ?
O16 Si10 C86 C87 -34.0(2) . . . . ?
C94 N8 N9 C92 -0.4(5) . . . . ?
Cu7 N8 N9 C92 -173.5(3) . . . . ?
N8 N9 C92 C93 -0.4(5) . . . . ?
N8 N9 C92 C100 177.7(4) . . . . ?
N9 C92 C93 C94 1.0(5) . . . . ?
C100 C92 C93 C94 -176.9(5) . . . . ?
N9 N8 C94 C93 1.0(5) . . . . ?
Cu7 N8 C94 C93 175.5(3) . . . . ?
N9 N8 C94 C95 -179.2(4) . . . . ?
Cu7 N8 C94 C95 -4.7(5) . . . . ?
C92 C93 C94 N8 -1.2(5) . . . . ?
C92 C93 C94 C95 179.1(5) . . . . ?
C99 N10 C95 C96 0.8(6) . . . . ?
Cu7 N10 C95 C96 172.1(4) . . . . ?
C99 N10 C95 C94 -178.4(4) . . . . ?
Cu7 N10 C95 C94 -7.0(4) . . . . ?
N8 C94 C95 N10 7.8(5) . . . . ?
C93 C94 C95 N10 -172.5(5) . . . . ?
N8 C94 C95 C96 -171.3(4) . . . . ?
C93 C94 C95 C96 8.4(9) . . . . ?
N10 C95 C96 C97 -1.6(7) . . . . ?
C94 C95 C96 C97 177.4(5) . . . . ?
C95 C96 C97 C98 1.3(8) . . . . ?
C96 C97 C98 C99 -0.2(7) . . . . ?
C95 N10 C99 C98 0.4(6) . . . . ?
Cu7 N10 C99 C98 -169.8(3) . . . . ?
C97 C98 C99 N10 -0.6(6) . . . . ?
N9 C92 C100 C101 -16.8(7) . . . . ?
C93 C92 C100 C101 161.0(5) . . . . ?
N9 C92 C100 C105 163.1(5) . . . . ?
C93 C92 C100 C105 -19.2(8) . . . . ?
C105 C100 C101 C102 0.6(9) . . . . ?
C92 C100 C101 C102 -179.6(6) . . . . ?
C100 C101 C102 C103 -1.3(11) . . . . ?
C101 C102 C103 C104 2.2(12) . . . . ?
C102 C103 C104 C105 -2.4(12) . . . . ?
C101 C100 C105 C104 -0.6(9) . . . . ?
C92 C100 C105 C104 179.5(5) . . . . ?
C103 C104 C105 C100 1.6(11) . . . . ?
C108 N11 N12 C106 -0.6(4) . . . . ?
Cu8 N11 N12 C106 -179.5(3) . . . . ?
C108 N11 N12 Cu7 -168.1(2) . . . . ?
Cu8 N11 N12 Cu7 13.0(4) . . . . ?
N11 N12 C106 C107 1.2(5) . . . . ?
Cu7 N12 C106 C107 165.2(3) . . . . ?
N11 N12 C106 C11A -172.5(4) . . . . ?
Cu7 N12 C106 C11A -8.6(7) . . . . ?
N11 N12 C106 C114 168.5(2) . . . . ?
Cu7 N12 C106 C114 -27.5(5) . . . . ?
N12 C106 C107 C108 -1.4(5) . . . . ?
C11A C106 C107 C108 173.1(3) . . . . ?
C114 C106 C107 C108 -166.1(3) . . . . ?
N12 N11 C108 C107 -0.3(4) . . . . ?
Cu8 N11 C108 C107 178.8(2) . . . . ?
N12 N11 C108 C109 -178.5(3) . . . . ?
Cu8 N11 C108 C109 0.6(4) . . . . ?
C106 C107 C108 N11 1.0(4) . . . . ?
C106 C107 C108 C109 178.7(4) . . . . ?
C113 N13 C109 C110 5.7(6) . . . . ?
Cu8 N13 C109 C110 -174.3(3) . . . . ?
C113 N13 C109 C108 -174.0(4) . . . . ?
Cu8 N13 C109 C108 6.0(4) . . . . ?
N11 C108 C109 N13 -4.4(5) . . . . ?
C107 C108 C109 N13 177.9(4) . . . . ?
N11 C108 C109 C110 175.9(4) . . . . ?
C107 C108 C109 C110 -1.8(7) . . . . ?
N13 C109 C110 C111 -4.0(7) . . . . ?
C108 C109 C110 C111 175.6(4) . . . . ?
C109 C110 C111 C112 0.0(7) . . . . ?
C110 C111 C112 C113 2.2(8) . . . . ?
C109 N13 C113 C112 -3.4(7) . . . . ?
Cu8 N13 C113 C112 176.6(4) . . . . ?
C111 C112 C113 N13 -0.5(8) . . . . ?
N12 C106 C114 C115 -4.2(4) . . . . ?
C107 C106 C114 C115 159.6(5) . . . . ?
C11A C106 C114 C115 -138.6(8) . . . . ?
N12 C106 C114 C119 175.8(4) . . . . ?
C107 C106 C114 C119 -20.4(5) . . . . ?
N12 C106 C11A C11B -29.2(5) . . . . ?
C107 C106 C11A C11B 157.6(5) . . . . ?
C114 C106 C11A C11B 27.0(8) . . . . ?
N12 C106 C11A C11F 150.7(5) . . . . ?
C107 C106 C11A C11F -22.5(5) . . . . ?
C114 C106 C11A C11F -153.1(8) . . . . ?
Cu5 O24 C120 N14 -175.0(3) . . . . ?
C121 N14 C120 O24 -3.6(8) . . . . ?
C122 N14 C120 O24 179.6(5) . . . . ?

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 0.005 0.026 0.582 16 1 ' '
2 -0.006 0.974 0.418 15 1 ' '
3 0.193 0.040 1.000 30 5 ' '
4 0.125 0.094 0.250 6 0 ' '
5 0.358 0.820 0.519 175 45 ' '
6 0.642 0.180 0.481 175 45 ' '
7 0.807 0.960 1.000 30 5 ' '
8 0.875 0.906 0.750 6 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
O11 H11O O2 0.93 2.18 3.056(3) 157 .
O23 H23O O14 0.96 2.56 3.432(3) 152 .

_refine_diff_density_max         1.535
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4



