#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:31:07 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301043 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063834
loop_
_publ_author_name
'Frank, Inga V.'
'Shakirova, Albina R.'
'Peregudov, Alexander S.'
'Dolgushin, Fedor M.'
'Shchegolikhina, Olga I.'
'Anisimov, Anton A.'
_publ_section_title
;
 Synthesis and structure of new vinylcoppersiloxanes and stereoregular
 organocyclosilsesquioxanes based on them
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11273
_journal_page_last               11284
_journal_paper_doi               10.1039/D5NJ01899D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C36 H40 Cu3 N4 O15 Si8, 3(C3 H7 N O)'
_chemical_formula_sum            'C45 H61 Cu3 N7 O18 Si8'
_chemical_formula_weight         1403.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                94.676(3)
_cell_angle_beta                 102.9105(18)
_cell_angle_gamma                108.3849(17)
_cell_formula_units_Z            2
_cell_length_a                   10.6940(8)
_cell_length_b                   15.0909(14)
_cell_length_c                   20.5432(16)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.18
_cell_volume                     3024.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29367
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         11876
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5937
_reflns_number_total             11876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01899d2.cif
_cod_data_source_block           aa_sq
_cod_depositor_comments
'Adding full bibliography for 7063833--7063836.cif.'
_cod_database_code               7063834
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.64048(8) 0.80830(6) 0.25630(4) 0.0302(2) Uani 1 1 d . . . . .
Cu2 Cu 0.65666(7) 0.77275(6) 0.11086(4) 0.0328(2) Uani 1 1 d . . . . .
Cu3 Cu 0.72102(8) 0.88130(6) 0.40793(4) 0.0360(2) Uani 1 1 d . . . . .
Si1 Si 0.2871(2) 0.73295(14) 0.29595(10) 0.0392(5) Uani 1 1 d . . . . .
Si2 Si 0.29585(19) 0.60156(15) 0.17373(10) 0.0402(5) Uani 1 1 d . . . . .
Si3 Si 0.33739(19) 0.71452(16) 0.05800(10) 0.0431(6) Uani 1 1 d . . . . .
Si4 Si 0.48583(19) 0.90112(15) 0.14434(9) 0.0357(5) Uani 1 1 d . . . . .
Si5 Si 0.47174(18) 0.92961(13) 0.28771(9) 0.0307(4) Uani 1 1 d . . . . .
Si6 Si 0.4802(2) 0.71227(15) 0.42637(11) 0.0461(6) Uani 1 1 d . . . . .
Si7 Si 0.6708(2) 0.66363(14) 0.35945(10) 0.0403(5) Uani 1 1 d . . . . .
Si8 Si 0.58803(19) 0.59878(13) 0.21005(10) 0.0352(5) Uani 1 1 d . . . . .
O1 O 0.3399(4) 0.6883(3) 0.2371(2) 0.0421(12) Uani 1 1 d . . . . .
O2 O 0.2615(4) 0.6392(4) 0.1037(2) 0.0458(13) Uani 1 1 d . . . . .
O3 O 0.3525(4) 0.8203(4) 0.0924(2) 0.0499(14) Uani 1 1 d . . . . .
O4 O 0.4354(4) 0.9384(3) 0.2075(2) 0.0355(11) Uani 1 1 d . . . . .
O5 O 0.3414(4) 0.8467(3) 0.3001(2) 0.0371(11) Uani 1 1 d . . . . .
O6 O 0.3434(5) 0.7020(3) 0.3665(2) 0.0451(13) Uani 1 1 d . . . . .
O7 O 0.5507(6) 0.6407(4) 0.3980(3) 0.0654(17) Uani 1 1 d . . . . .
O8 O 0.6188(5) 0.5887(3) 0.2897(2) 0.0426(12) Uani 1 1 d . . . . .
O9 O 0.4218(4) 0.5619(3) 0.1796(2) 0.0411(12) Uani 1 1 d . . . . .
O10 O 0.4789(4) 0.7059(3) 0.0535(2) 0.0438(13) Uani 1 1 d . . . . .
O11 O 0.6032(4) 0.8569(3) 0.1706(2) 0.0303(10) Uani 1 1 d . . . . .
O12 O 0.6088(4) 0.9058(3) 0.3087(2) 0.0315(10) Uani 1 1 d . . . . .
O13 O 0.5822(5) 0.8170(3) 0.4479(2) 0.0450(13) Uani 1 1 d . . . . .
O14 O 0.7084(4) 0.7703(3) 0.3436(2) 0.0338(11) Uani 1 1 d . . . . .
O15 O 0.6604(4) 0.7063(3) 0.2030(2) 0.0333(11) Uani 1 1 d . . . . .
N1 N 0.7356(5) 0.6948(4) 0.0595(3) 0.0334(13) Uani 1 1 d . . . . .
N2 N 0.8555(5) 0.8559(4) 0.1397(2) 0.0308(13) Uani 1 1 d . . . . .
N3 N 0.9045(5) 0.9586(4) 0.3969(3) 0.0358(14) Uani 1 1 d . . . . .
N4 N 0.7564(5) 1.0036(4) 0.4672(3) 0.0367(14) Uani 1 1 d . . . . .
C1 C 0.1000(7) 0.6879(5) 0.2768(4) 0.054(2) Uani 1 1 d D . . . .
H1 H 0.055570 0.623150 0.278531 0.064 Uiso 1 1 calc R U . . .
C2 C 0.0236(8) 0.7412(6) 0.2608(4) 0.060(2) Uani 1 1 d D . . . .
H2A H 0.065457 0.806238 0.258766 0.072 Uiso 1 1 calc R U . . .
H2B H -0.073028 0.714394 0.251356 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1424(8) 0.5066(6) 0.1762(4) 0.061(2) Uani 1 1 d D . . . .
H3 H 0.057361 0.516429 0.163448 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1424(12) 0.4243(7) 0.1947(6) 0.133(5) Uani 1 1 d D . . . .
H4A H 0.225848 0.412407 0.207727 0.159 Uiso 1 1 calc R U . . .
H4B H 0.058937 0.377348 0.195000 0.159 Uiso 1 1 calc R U . . .
C5 C 0.2150(6) 0.6877(6) -0.0264(3) 0.048(2) Uani 1 1 d D . . . .
H5A H 0.185099 0.626505 -0.050213 0.058 Uiso 0.864(11) 1 d R U P A 1
H5B H 0.127239 0.693685 -0.029293 0.058 Uiso 0.136(11) 1 d R U P A 2
C6 C 0.1679(9) 0.7507(7) -0.0552(5) 0.066(3) Uani 0.864(11) 1 d D . P A 1
H6A H 0.197097 0.813902 -0.032120 0.079 Uiso 0.864(11) 1 calc R U P A 1
H6B H 0.105080 0.732628 -0.098709 0.079 Uiso 0.864(11) 1 calc R U P A 1
C6' C 0.243(5) 0.671(4) -0.0853(14) 0.066(3) Uani 0.136(11) 1 d D . P A 2
H6'A H 0.331495 0.672228 -0.086182 0.079 Uiso 0.136(11) 1 calc R U P A 2
H6'B H 0.173226 0.657739 -0.126411 0.079 Uiso 0.136(11) 1 calc R U P A 2
C7 C 0.5399(10) 0.9971(6) 0.0989(5) 0.073(3) Uani 1 1 d D . . . .
H7A H 0.560889 0.983480 0.058566 0.087 Uiso 0.566(11) 1 d R U P B 1
H7B H 0.479620 1.032930 0.091136 0.087 Uiso 0.434(11) 1 d R U P B 2
C8 C 0.5497(17) 1.0862(7) 0.1171(9) 0.090(5) Uani 0.566(11) 1 d D . P B 1
H8A H 0.527108 1.103635 0.157260 0.108 Uiso 0.566(11) 1 calc R U P B 1
H8B H 0.579360 1.132444 0.089885 0.108 Uiso 0.566(11) 1 calc R U P B 1
C8' C 0.6490(16) 1.0349(16) 0.0765(11) 0.090(5) Uani 0.434(11) 1 d D . P B 2
H8'A H 0.721018 1.009715 0.083869 0.108 Uiso 0.434(11) 1 calc R U P B 2
H8'B H 0.655063 1.087169 0.052972 0.108 Uiso 0.434(11) 1 calc R U P B 2
C9 C 0.4827(7) 1.0406(5) 0.3354(4) 0.047(2) Uani 1 1 d D . . . .
H9A H 0.508399 1.046005 0.382316 0.056 Uiso 0.779(11) 1 d R U P C 1
H9B H 0.396689 1.041955 0.341245 0.056 Uiso 0.221(11) 1 d R U P C 2
C10 C 0.4573(11) 1.1140(6) 0.3113(5) 0.063(3) Uani 0.779(11) 1 d D . P C 1
H10A H 0.429660 1.112290 0.263838 0.075 Uiso 0.779(11) 1 calc R U P C 1
H10B H 0.466765 1.168199 0.341608 0.075 Uiso 0.779(11) 1 calc R U P C 1
C10' C 0.585(3) 1.1213(14) 0.3623(18) 0.063(3) Uani 0.221(11) 1 d D . P C 2
H10C H 0.674370 1.128371 0.358055 0.075 Uiso 0.221(11) 1 calc R U P C 2
H10D H 0.569339 1.171888 0.385784 0.075 Uiso 0.221(11) 1 calc R U P C 2
C11 C 0.4239(9) 0.6689(6) 0.5003(5) 0.082(2) Uani 1 1 d D . . . .
H11 H 0.490597 0.685720 0.542614 0.099 Uiso 1 1 calc R U . . .
C12 C 0.2974(9) 0.6161(6) 0.4987(5) 0.082(2) Uani 1 1 d D . . . .
H12A H 0.227816 0.597823 0.457297 0.099 Uiso 1 1 calc R U . . .
H12B H 0.276445 0.596564 0.538971 0.099 Uiso 1 1 calc R U . . .
C13 C 0.8179(9) 0.6425(5) 0.4119(4) 0.062(2) Uani 1 1 d D . . . .
H13 H 0.898674 0.655500 0.395982 0.075 Uiso 0.765(12) 1 d R U P D 1
H13A H 0.857356 0.687860 0.452982 0.075 Uiso 0.235(12) 1 d R U P D 2
C14 C 0.8233(16) 0.6112(8) 0.4708(5) 0.100(5) Uani 0.765(12) 1 d D . P D 1
H14A H 0.746301 0.597807 0.488882 0.120 Uiso 0.765(12) 1 calc R U P D 1
H14B H 0.904223 0.602301 0.494672 0.120 Uiso 0.765(12) 1 calc R U P D 1
C14' C 0.887(3) 0.583(2) 0.409(2) 0.100(5) Uani 0.235(12) 1 d D . P D 2
H14C H 0.859345 0.535191 0.370739 0.120 Uiso 0.235(12) 1 calc R U P D 2
H14D H 0.962749 0.588882 0.445429 0.120 Uiso 0.235(12) 1 calc R U P D 2
C15 C 0.6491(7) 0.5153(5) 0.1657(4) 0.052(2) Uani 1 1 d D . . . .
H15 H 0.742133 0.533440 0.168916 0.063 Uiso 0.638(10) 1 d R U P E 1
H15A H 0.620864 0.498200 0.117336 0.063 Uiso 0.362(10) 1 d R U P E 2
C16 C 0.5684(11) 0.4312(6) 0.1301(6) 0.062(3) Uani 0.638(10) 1 d D . P E 1
H16A H 0.473004 0.410603 0.126113 0.075 Uiso 0.638(10) 1 calc R U P E 1
H16B H 0.606094 0.391678 0.108512 0.075 Uiso 0.638(10) 1 calc R U P E 1
C16' C 0.7397(17) 0.4831(13) 0.2023(9) 0.062(3) Uani 0.362(10) 1 d D . P E 2
H16C H 0.771613 0.502951 0.249913 0.075 Uiso 0.362(10) 1 calc R U P E 2
H16D H 0.772544 0.440325 0.180711 0.075 Uiso 0.362(10) 1 calc R U P E 2
C17 C 0.6629(7) 0.6116(5) 0.0202(3) 0.0405(18) Uani 1 1 d . . . . .
H17 H 0.566096 0.590321 0.010558 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7247(8) 0.5553(6) -0.0071(4) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.671139 0.497269 -0.036476 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8637(7) 0.5845(6) 0.0090(4) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.908125 0.546425 -0.008723 0.060 Uiso 1 1 calc R U . . .
C20 C 0.9389(7) 0.6687(5) 0.0506(4) 0.047(2) Uani 1 1 d . . . . .
H20 H 1.035831 0.688331 0.062977 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8741(6) 0.7257(5) 0.0750(3) 0.0349(17) Uani 1 1 d . . . . .
C22 C 0.9400(6) 0.8204(5) 0.1163(3) 0.0323(16) Uani 1 1 d . . . . .
C23 C 1.0782(7) 0.8712(5) 0.1287(4) 0.0421(18) Uani 1 1 d . . . . .
H23 H 1.135977 0.844365 0.111567 0.051 Uiso 1 1 calc R U . . .
C24 C 1.1304(7) 0.9601(5) 0.1659(3) 0.0419(18) Uani 1 1 d . . . . .
H24 H 1.224867 0.995852 0.174799 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0433(7) 0.9979(5) 0.1908(3) 0.0407(18) Uani 1 1 d . . . . .
H25 H 1.077080 1.059404 0.217088 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9068(7) 0.9434(5) 0.1760(3) 0.0389(17) Uani 1 1 d . . . . .
H26 H 0.846741 0.968767 0.192306 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9822(7) 0.9270(5) 0.3636(3) 0.0422(18) Uani 1 1 d . . . . .
H27 H 0.950780 0.862131 0.343797 0.051 Uiso 1 1 calc R U . . .
C28 C 1.1052(7) 0.9859(5) 0.3576(3) 0.0442(19) Uani 1 1 d . . . . .
H28 H 1.157387 0.961907 0.333811 0.053 Uiso 1 1 calc R U . . .
C29 C 1.1523(7) 1.0799(6) 0.3863(4) 0.049(2) Uani 1 1 d . . . . .
H29 H 1.237649 1.121443 0.383073 0.059 Uiso 1 1 calc R U . . .
C30 C 1.0738(7) 1.1126(5) 0.4197(4) 0.0460(19) Uani 1 1 d . . . . .
H30 H 1.103517 1.177591 0.438777 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9525(7) 1.0514(5) 0.4254(3) 0.0353(16) Uani 1 1 d . . . . .
C32 C 0.8631(6) 1.0769(5) 0.4627(3) 0.0350(16) Uani 1 1 d . . . . .
C33 C 0.8870(7) 1.1682(5) 0.4935(3) 0.0440(19) Uani 1 1 d . . . . .
H33 H 0.961618 1.219805 0.489127 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8000(8) 1.1825(6) 0.5308(4) 0.052(2) Uani 1 1 d . . . . .
H34 H 0.814558 1.244296 0.552498 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6927(7) 1.1069(6) 0.5361(3) 0.046(2) Uani 1 1 d . . . . .
H35 H 0.633010 1.115743 0.561954 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6723(7) 1.0180(5) 0.5036(3) 0.0395(18) Uani 1 1 d . . . . .
H36 H 0.597334 0.965763 0.506919 0.047 Uiso 1 1 calc R U . . .
O1S O 0.1987(11) 0.2133(6) 0.2656(5) 0.153(4) Uani 1 1 d . . . . .
N1S N 0.3219(10) 0.3542(6) 0.3311(5) 0.098(3) Uani 1 1 d . . . . .
C1S C 0.2111(14) 0.2788(9) 0.3064(7) 0.116(5) Uani 1 1 d . . . . .
H1S H 0.133709 0.276402 0.322606 0.139 Uiso 1 1 calc R U . . .
C2S C 0.3216(15) 0.4308(8) 0.3765(7) 0.142(5) Uani 1 1 d . . . . .
H2SA H 0.232716 0.414898 0.386810 0.214 Uiso 1 1 calc R U . . .
H2SB H 0.338394 0.487934 0.355483 0.214 Uiso 1 1 calc R U . . .
H2SC H 0.393564 0.442187 0.418482 0.214 Uiso 1 1 calc R U . . .
C3S C 0.4407(13) 0.3652(8) 0.3050(7) 0.124(5) Uani 1 1 d . . . . .
H3SA H 0.415086 0.319097 0.263683 0.185 Uiso 1 1 calc R U . . .
H3SB H 0.512426 0.354482 0.339066 0.185 Uiso 1 1 calc R U . . .
H3SC H 0.474562 0.429403 0.294801 0.185 Uiso 1 1 calc R U . . .
O2S O 0.9587(14) 1.3049(10) 0.3810(7) 0.181(5) Uani 1 1 d . . . . .
N2S N 0.8133(18) 1.257(2) 0.2886(11) 0.223(12) Uani 1 1 d . . . . .
C4S C 0.854(3) 1.318(3) 0.3377(12) 0.243(17) Uani 1 1 d . . . . .
H4S H 0.817661 1.366719 0.344570 0.291 Uiso 1 1 calc R U . . .
C5S C 0.8308(15) 1.1552(15) 0.2693(8) 0.195(9) Uani 1 1 d . . . . .
H5SA H 0.740480 1.106568 0.250374 0.292 Uiso 1 1 calc R U . . .
H5SB H 0.878423 1.137785 0.310072 0.292 Uiso 1 1 calc R U . . .
H5SC H 0.883952 1.160062 0.235721 0.292 Uiso 1 1 calc R U . . .
C6S C 0.704(2) 1.276(2) 0.2349(11) 0.40(2) Uani 1 1 d . . . . .
H6SA H 0.671051 1.226109 0.195117 0.604 Uiso 1 1 calc R U . . .
H6SB H 0.627256 1.276007 0.253695 0.604 Uiso 1 1 calc R U . . .
H6SC H 0.743100 1.337435 0.221792 0.604 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Cu1 O12 176.44(18) . . ?
O15 Cu1 O11 85.42(17) . . ?
O12 Cu1 O11 94.67(17) . . ?
O15 Cu1 O14 94.07(18) . . ?
O12 Cu1 O14 86.38(17) . . ?
O11 Cu1 O14 171.06(17) . . ?
O15 Cu1 Cu2 46.37(13) . . ?
O12 Cu1 Cu2 134.24(13) . . ?
O11 Cu1 Cu2 40.00(11) . . ?
O14 Cu1 Cu2 137.11(12) . . ?
O15 Cu1 Cu3 133.71(13) . . ?
O12 Cu1 Cu3 47.27(13) . . ?
O11 Cu1 Cu3 138.41(12) . . ?
O14 Cu1 Cu3 40.12(12) . . ?
Cu2 Cu1 Cu3 161.44(4) . . ?
O10 Cu2 O11 97.11(17) . . ?
O10 Cu2 N1 90.54(19) . . ?
O11 Cu2 N1 172.27(19) . . ?
O10 Cu2 N2 159.5(2) . . ?
O11 Cu2 N2 93.04(18) . . ?
N1 Cu2 N2 80.0(2) . . ?
O10 Cu2 O15 103.87(19) . . ?
O11 Cu2 O15 77.34(16) . . ?
N1 Cu2 O15 99.81(19) . . ?
N2 Cu2 O15 95.74(18) . . ?
O10 Cu2 Cu1 109.64(14) . . ?
O11 Cu2 Cu1 39.49(12) . . ?
N1 Cu2 Cu1 136.15(16) . . ?
N2 Cu2 Cu1 89.48(14) . . ?
O15 Cu2 Cu1 38.67(10) . . ?
O13 Cu3 O14 97.41(18) . . ?
O13 Cu3 N4 91.0(2) . . ?
O14 Cu3 N4 171.6(2) . . ?
O13 Cu3 N3 161.4(2) . . ?
O14 Cu3 N3 92.36(19) . . ?
N4 Cu3 N3 79.4(2) . . ?
O13 Cu3 O12 104.82(18) . . ?
O14 Cu3 O12 77.61(16) . . ?
N4 Cu3 O12 100.63(19) . . ?
N3 Cu3 O12 92.69(18) . . ?
O13 Cu3 Cu1 110.64(14) . . ?
O14 Cu3 Cu1 39.75(12) . . ?
N4 Cu3 Cu1 136.62(16) . . ?
N3 Cu3 Cu1 86.92(15) . . ?
O12 Cu3 Cu1 38.73(10) . . ?
O6 Si1 O5 111.9(3) . . ?
O6 Si1 O1 109.5(3) . . ?
O5 Si1 O1 107.5(2) . . ?
O6 Si1 C1 106.9(3) . . ?
O5 Si1 C1 109.8(3) . . ?
O1 Si1 C1 111.3(3) . . ?
O2 Si2 O9 111.5(2) . . ?
O2 Si2 O1 109.7(3) . . ?
O9 Si2 O1 107.8(2) . . ?
O2 Si2 C3 107.0(3) . . ?
O9 Si2 C3 109.8(4) . . ?
O1 Si2 C3 111.1(3) . . ?
O10 Si3 O3 112.7(3) . . ?
O10 Si3 O2 112.1(3) . . ?
O3 Si3 O2 106.6(3) . . ?
O10 Si3 C5 111.9(3) . . ?
O3 Si3 C5 107.0(3) . . ?
O2 Si3 C5 106.0(3) . . ?
O11 Si4 O3 110.0(2) . . ?
O11 Si4 O4 110.9(2) . . ?
O3 Si4 O4 107.3(2) . . ?
O11 Si4 C7 112.7(3) . . ?
O3 Si4 C7 106.8(4) . . ?
O4 Si4 C7 108.9(3) . . ?
O12 Si5 O4 110.5(2) . . ?
O12 Si5 O5 111.6(2) . . ?
O4 Si5 O5 107.4(2) . . ?
O12 Si5 C9 112.8(3) . . ?
O4 Si5 C9 107.5(3) . . ?
O5 Si5 C9 106.8(3) . . ?
O13 Si6 O7 112.0(3) . . ?
O13 Si6 O6 112.6(3) . . ?
O7 Si6 O6 106.8(3) . . ?
O13 Si6 C11 109.7(4) . . ?
O7 Si6 C11 107.6(4) . . ?
O6 Si6 C11 107.9(4) . . ?
O14 Si7 O7 110.5(3) . . ?
O14 Si7 O8 110.3(3) . . ?
O7 Si7 O8 108.4(3) . . ?
O14 Si7 C13 112.4(3) . . ?
O7 Si7 C13 108.4(4) . . ?
O8 Si7 C13 106.7(3) . . ?
O15 Si8 O8 109.1(2) . . ?
O15 Si8 O9 112.9(2) . . ?
O8 Si8 O9 107.3(3) . . ?
O15 Si8 C15 112.8(3) . . ?
O8 Si8 C15 108.1(3) . . ?
O9 Si8 C15 106.4(3) . . ?
Si1 O1 Si2 144.0(3) . . ?
Si2 O2 Si3 140.3(3) . . ?
Si4 O3 Si3 128.9(3) . . ?
Si5 O4 Si4 132.0(3) . . ?
Si1 O5 Si5 138.6(3) . . ?
Si1 O6 Si6 145.3(3) . . ?
Si7 O7 Si6 128.8(3) . . ?
Si7 O8 Si8 133.8(3) . . ?
Si2 O9 Si8 139.6(3) . . ?
Si3 O10 Cu2 129.0(3) . . ?
Si4 O11 Cu1 126.8(2) . . ?
Si4 O11 Cu2 123.9(2) . . ?
Cu1 O11 Cu2 100.51(18) . . ?
Si5 O12 Cu1 122.1(2) . . ?
Si5 O12 Cu3 131.4(2) . . ?
Cu1 O12 Cu3 94.01(17) . . ?
Si6 O13 Cu3 128.3(3) . . ?
Si7 O14 Cu1 125.9(3) . . ?
Si7 O14 Cu3 124.1(2) . . ?
Cu1 O14 Cu3 100.14(19) . . ?
Si8 O15 Cu1 121.3(2) . . ?
Si8 O15 Cu2 129.2(2) . . ?
Cu1 O15 Cu2 94.96(18) . . ?
C17 N1 C21 120.1(5) . . ?
C17 N1 Cu2 124.2(4) . . ?
C21 N1 Cu2 115.0(4) . . ?
C22 N2 C26 118.6(5) . . ?
C22 N2 Cu2 115.2(4) . . ?
C26 N2 Cu2 126.1(4) . . ?
C27 N3 C31 117.9(6) . . ?
C27 N3 Cu3 126.3(5) . . ?
C31 N3 Cu3 115.7(4) . . ?
C32 N4 C36 119.7(6) . . ?
C32 N4 Cu3 115.6(4) . . ?
C36 N4 Cu3 124.1(5) . . ?
C2 C1 Si1 123.4(6) . . ?
C2 C1 H1 118.3 . . ?
Si1 C1 H1 118.3 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C4 C3 Si2 123.8(8) . . ?
C4 C3 H3 118.1 . . ?
Si2 C3 H3 118.1 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C6 C5 Si3 124.0(7) . . ?
C6' C5 Si3 126(2) . . ?
C6 C5 H5A 118.2 . . ?
Si3 C5 H5A 117.9 . . ?
C6' C5 H5B 115.7 . . ?
Si3 C5 H5B 118.3 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C5 C6' H6'A 120.0 . . ?
C5 C6' H6'B 120.0 . . ?
H6'A C6' H6'B 120.0 . . ?
C8' C7 Si4 135.2(13) . . ?
C8 C7 Si4 125.8(9) . . ?
C8 C7 H7A 116.5 . . ?
Si4 C7 H7A 117.7 . . ?
C8' C7 H7B 110.7 . . ?
Si4 C7 H7B 114.0 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C7 C8' H8'A 120.0 . . ?
C7 C8' H8'B 120.0 . . ?
H8'A C8' H8'B 120.0 . . ?
C10 C9 Si5 127.9(7) . . ?
C10' C9 Si5 133.1(17) . . ?
C10 C9 H9A 116.2 . . ?
Si5 C9 H9A 115.8 . . ?
C10' C9 H9B 113.1 . . ?
Si5 C9 H9B 113.8 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C9 C10' H10C 120.0 . . ?
C9 C10' H10D 120.0 . . ?
H10C C10' H10D 120.0 . . ?
C12 C11 Si6 125.0(8) . . ?
C12 C11 H11 117.5 . . ?
Si6 C11 H11 117.5 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 Si7 125.7(9) . . ?
C14' C13 Si7 138.2(19) . . ?
C14 C13 H13 116.7 . . ?
Si7 C13 H13 117.6 . . ?
C14' C13 H13A 111.1 . . ?
Si7 C13 H13A 110.7 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C13 C14' H14C 120.0 . . ?
C13 C14' H14D 120.0 . . ?
H14C C14' H14D 120.0 . . ?
C16 C15 Si8 124.1(7) . . ?
C16' C15 Si8 118.4(11) . . ?
C16 C15 H15 118.1 . . ?
Si8 C15 H15 117.8 . . ?
C16' C15 H15A 120.0 . . ?
Si8 C15 H15A 121.5 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
C15 C16' H16C 120.0 . . ?
C15 C16' H16D 120.0 . . ?
H16C C16' H16D 120.0 . . ?
N1 C17 C18 121.7(6) . . ?
N1 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N1 C21 C20 119.3(6) . . ?
N1 C21 C22 113.9(5) . . ?
C20 C21 C22 126.8(6) . . ?
N2 C22 C23 121.9(6) . . ?
N2 C22 C21 114.9(6) . . ?
C23 C22 C21 123.2(6) . . ?
C24 C23 C22 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 118.0(7) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
N2 C26 C25 122.8(6) . . ?
N2 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N3 C27 C28 122.0(7) . . ?
N3 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 119.6(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 118.7(7) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N3 C31 C30 121.7(6) . . ?
N3 C31 C32 113.3(6) . . ?
C30 C31 C32 125.1(7) . . ?
N4 C32 C33 121.3(6) . . ?
N4 C32 C31 114.7(6) . . ?
C33 C32 C31 124.0(7) . . ?
C34 C33 C32 118.7(7) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 119.5(7) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N4 C36 C35 121.3(7) . . ?
N4 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C1S N1S C2S 121.1(11) . . ?
C1S N1S C3S 119.5(10) . . ?
C2S N1S C3S 118.9(10) . . ?
O1S C1S N1S 126.3(13) . . ?
O1S C1S H1S 116.9 . . ?
N1S C1S H1S 116.9 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S N2S C6S 110(3) . . ?
C4S N2S C5S 136(2) . . ?
C6S N2S C5S 113(2) . . ?
N2S C4S O2S 108(3) . . ?
N2S C4S H4S 125.8 . . ?
O2S C4S H4S 125.8 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
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 O15 1.910(4) . ?
Cu1 O12 1.913(4) . ?
Cu1 O11 1.969(4) . ?
Cu1 O14 1.981(4) . ?
Cu1 Cu2 3.0453(11) . ?
Cu1 Cu3 3.0498(11) . ?
Cu2 O10 1.901(4) . ?
Cu2 O11 1.991(4) . ?
Cu2 N1 2.007(5) . ?
Cu2 N2 2.020(5) . ?
Cu2 O15 2.212(4) . ?
Cu3 O13 1.894(5) . ?
Cu3 O14 1.996(4) . ?
Cu3 N4 2.005(5) . ?
Cu3 N3 2.015(6) . ?
Cu3 O12 2.246(4) . ?
Si1 O6 1.605(5) . ?
Si1 O5 1.617(5) . ?
Si1 O1 1.627(4) . ?
Si1 C1 1.835(8) . ?
Si2 O2 1.600(5) . ?
Si2 O9 1.623(5) . ?
Si2 O1 1.640(5) . ?
Si2 C3 1.821(8) . ?
Si3 O10 1.582(4) . ?
Si3 O3 1.635(5) . ?
Si3 O2 1.662(5) . ?
Si3 C5 1.850(7) . ?
Si4 O11 1.611(4) . ?
Si4 O3 1.634(5) . ?
Si4 O4 1.636(4) . ?
Si4 C7 1.799(9) . ?
Si5 O12 1.593(4) . ?
Si5 O4 1.632(5) . ?
Si5 O5 1.638(5) . ?
Si5 C9 1.827(7) . ?
Si6 O13 1.570(5) . ?
Si6 O7 1.638(5) . ?
Si6 O6 1.643(5) . ?
Si6 C11 1.849(9) . ?
Si7 O14 1.610(5) . ?
Si7 O7 1.617(5) . ?
Si7 O8 1.620(5) . ?
Si7 C13 1.831(9) . ?
Si8 O15 1.596(5) . ?
Si8 O8 1.625(5) . ?
Si8 O9 1.638(5) . ?
Si8 C15 1.855(7) . ?
N1 C17 1.332(8) . ?
N1 C21 1.357(8) . ?
N2 C22 1.339(7) . ?
N2 C26 1.341(8) . ?
N3 C27 1.355(8) . ?
N3 C31 1.360(8) . ?
N4 C32 1.342(8) . ?
N4 C36 1.346(8) . ?
C1 C2 1.327(2) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 C4 1.328(2) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C5 C6 1.329(2) . ?
C5 C6' 1.330(2) . ?
C5 H5A 0.9298 . ?
C5 H5B 0.9600 . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6' H6'A 0.9500 . ?
C6' H6'B 0.9500 . ?
C7 C8' 1.328(2) . ?
C7 C8 1.330(2) . ?
C7 H7A 0.9299 . ?
C7 H7B 0.9599 . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C8' H8'A 0.9500 . ?
C8' H8'B 0.9500 . ?
C9 C10 1.328(2) . ?
C9 C10' 1.329(2) . ?
C9 H9A 0.9298 . ?
C9 H9B 0.9599 . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C10' H10C 0.9500 . ?
C10' H10D 0.9500 . ?
C11 C12 1.328(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 C14 1.329(2) . ?
C13 C14' 1.330(2) . ?
C13 H13 0.9599 . ?
C13 H13A 0.9601 . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C14' H14C 0.9500 . ?
C14' H14D 0.9500 . ?
C15 C16 1.330(2) . ?
C15 C16' 1.330(2) . ?
C15 H15 0.9301 . ?
C15 H15A 0.9598 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C16' H16C 0.9500 . ?
C16' H16D 0.9500 . ?
C17 C18 1.383(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.469(9) . ?
C22 C23 1.386(9) . ?
C23 C24 1.366(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.374(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.469(9) . ?
C32 C33 1.389(9) . ?
C33 C34 1.384(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1S C1S 1.196(12) . ?
N1S C1S 1.320(13) . ?
N1S C2S 1.426(12) . ?
N1S C3S 1.453(12) . ?
C1S H1S 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.35(3) . ?
N2S C4S 1.21(3) . ?
N2S C6S 1.54(2) . ?
N2S C5S 1.63(2) . ?
C4S H4S 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Si1 O1 Si2 99.3(6) . . . . ?
O5 Si1 O1 Si2 -138.9(5) . . . . ?
C1 Si1 O1 Si2 -18.6(7) . . . . ?
O2 Si2 O1 Si1 102.8(6) . . . . ?
O9 Si2 O1 Si1 -135.6(5) . . . . ?
C3 Si2 O1 Si1 -15.3(7) . . . . ?
O9 Si2 O2 Si3 -54.3(6) . . . . ?
O1 Si2 O2 Si3 65.0(5) . . . . ?
C3 Si2 O2 Si3 -174.4(5) . . . . ?
O10 Si3 O2 Si2 45.5(6) . . . . ?
O3 Si3 O2 Si2 -78.3(5) . . . . ?
C5 Si3 O2 Si2 167.9(5) . . . . ?
O11 Si4 O3 Si3 -10.4(5) . . . . ?
O4 Si4 O3 Si3 -131.2(4) . . . . ?
C7 Si4 O3 Si3 112.2(5) . . . . ?
O10 Si3 O3 Si4 -24.0(5) . . . . ?
O2 Si3 O3 Si4 99.4(4) . . . . ?
C5 Si3 O3 Si4 -147.5(4) . . . . ?
O12 Si5 O4 Si4 18.8(5) . . . . ?
O5 Si5 O4 Si4 -103.1(4) . . . . ?
C9 Si5 O4 Si4 142.3(4) . . . . ?
O11 Si4 O4 Si5 -6.5(5) . . . . ?
O3 Si4 O4 Si5 113.7(4) . . . . ?
C7 Si4 O4 Si5 -131.1(5) . . . . ?
O6 Si1 O5 Si5 89.5(5) . . . . ?
O1 Si1 O5 Si5 -30.8(5) . . . . ?
C1 Si1 O5 Si5 -152.0(5) . . . . ?
O12 Si5 O5 Si1 -34.4(5) . . . . ?
O4 Si5 O5 Si1 86.8(5) . . . . ?
C9 Si5 O5 Si1 -158.2(5) . . . . ?
O5 Si1 O6 Si6 -52.6(6) . . . . ?
O1 Si1 O6 Si6 66.5(6) . . . . ?
C1 Si1 O6 Si6 -172.9(5) . . . . ?
O13 Si6 O6 Si1 43.7(6) . . . . ?
O7 Si6 O6 Si1 -79.8(6) . . . . ?
C11 Si6 O6 Si1 164.8(6) . . . . ?
O14 Si7 O7 Si6 -6.0(6) . . . . ?
O8 Si7 O7 Si6 -127.0(5) . . . . ?
C13 Si7 O7 Si6 117.5(5) . . . . ?
O13 Si6 O7 Si7 -29.9(6) . . . . ?
O6 Si6 O7 Si7 93.9(5) . . . . ?
C11 Si6 O7 Si7 -150.5(5) . . . . ?
O14 Si7 O8 Si8 -5.0(5) . . . . ?
O7 Si7 O8 Si8 116.1(4) . . . . ?
C13 Si7 O8 Si8 -127.4(5) . . . . ?
O15 Si8 O8 Si7 17.7(5) . . . . ?
O9 Si8 O8 Si7 -104.8(4) . . . . ?
C15 Si8 O8 Si7 140.8(4) . . . . ?
O2 Si2 O9 Si8 93.6(5) . . . . ?
O1 Si2 O9 Si8 -26.8(6) . . . . ?
C3 Si2 O9 Si8 -148.0(5) . . . . ?
O15 Si8 O9 Si2 -35.7(6) . . . . ?
O8 Si8 O9 Si2 84.5(5) . . . . ?
C15 Si8 O9 Si2 -160.0(5) . . . . ?
O3 Si3 O10 Cu2 29.1(5) . . . . ?
O2 Si3 O10 Cu2 -91.2(4) . . . . ?
C5 Si3 O10 Cu2 149.8(4) . . . . ?
O3 Si4 O11 Cu1 -97.1(3) . . . . ?
O4 Si4 O11 Cu1 21.4(4) . . . . ?
C7 Si4 O11 Cu1 143.8(4) . . . . ?
O3 Si4 O11 Cu2 43.9(4) . . . . ?
O4 Si4 O11 Cu2 162.4(3) . . . . ?
C7 Si4 O11 Cu2 -75.1(4) . . . . ?
O4 Si5 O12 Cu1 -47.4(4) . . . . ?
O5 Si5 O12 Cu1 72.0(3) . . . . ?
C9 Si5 O12 Cu1 -167.8(3) . . . . ?
O4 Si5 O12 Cu3 -179.0(3) . . . . ?
O5 Si5 O12 Cu3 -59.6(4) . . . . ?
C9 Si5 O12 Cu3 60.7(4) . . . . ?
O7 Si6 O13 Cu3 35.0(5) . . . . ?
O6 Si6 O13 Cu3 -85.5(4) . . . . ?
C11 Si6 O13 Cu3 154.3(4) . . . . ?
O14 Cu3 O13 Si6 -7.5(4) . . . . ?
N4 Cu3 O13 Si6 172.8(4) . . . . ?
N3 Cu3 O13 Si6 -128.7(6) . . . . ?
O12 Cu3 O13 Si6 71.5(4) . . . . ?
Cu1 Cu3 O13 Si6 31.2(4) . . . . ?
O7 Si7 O14 Cu1 -98.3(4) . . . . ?
O8 Si7 O14 Cu1 21.6(4) . . . . ?
C13 Si7 O14 Cu1 140.6(4) . . . . ?
O7 Si7 O14 Cu3 40.5(4) . . . . ?
O8 Si7 O14 Cu3 160.4(3) . . . . ?
C13 Si7 O14 Cu3 -80.6(4) . . . . ?
O8 Si8 O15 Cu1 -48.8(3) . . . . ?
O9 Si8 O15 Cu1 70.4(3) . . . . ?
C15 Si8 O15 Cu1 -169.0(3) . . . . ?
O8 Si8 O15 Cu2 -177.7(3) . . . . ?
O9 Si8 O15 Cu2 -58.5(4) . . . . ?
C15 Si8 O15 Cu2 62.1(4) . . . . ?
O6 Si1 C1 C2 129.2(7) . . . . ?
O5 Si1 C1 C2 7.6(8) . . . . ?
O1 Si1 C1 C2 -111.3(7) . . . . ?
O2 Si2 C3 C4 134.6(9) . . . . ?
O9 Si2 C3 C4 13.4(10) . . . . ?
O1 Si2 C3 C4 -105.7(10) . . . . ?
O10 Si3 C5 C6 -114.8(7) . . . . ?
O3 Si3 C5 C6 9.2(8) . . . . ?
O2 Si3 C5 C6 122.7(7) . . . . ?
O10 Si3 C5 C6' -6(3) . . . . ?
O3 Si3 C5 C6' 118(3) . . . . ?
O2 Si3 C5 C6' -128(3) . . . . ?
O11 Si4 C7 C8' 7.5(17) . . . . ?
O3 Si4 C7 C8' -113.4(17) . . . . ?
O4 Si4 C7 C8' 131.0(16) . . . . ?
O11 Si4 C7 C8 -117.8(12) . . . . ?
O3 Si4 C7 C8 121.3(12) . . . . ?
O4 Si4 C7 C8 5.8(13) . . . . ?
O12 Si5 C9 C10 126.4(8) . . . . ?
O4 Si5 C9 C10 4.4(9) . . . . ?
O5 Si5 C9 C10 -110.6(8) . . . . ?
O12 Si5 C9 C10' 31(2) . . . . ?
O4 Si5 C9 C10' -91(2) . . . . ?
O5 Si5 C9 C10' 154(2) . . . . ?
O13 Si6 C11 C12 139.6(8) . . . . ?
O7 Si6 C11 C12 -98.3(9) . . . . ?
O6 Si6 C11 C12 16.6(10) . . . . ?
O14 Si7 C13 C14 124.0(8) . . . . ?
O7 Si7 C13 C14 1.7(9) . . . . ?
O8 Si7 C13 C14 -114.9(9) . . . . ?
O14 Si7 C13 C14' -124(3) . . . . ?
O7 Si7 C13 C14' 114(3) . . . . ?
O8 Si7 C13 C14' -3(3) . . . . ?
O15 Si8 C15 C16 -139.3(9) . . . . ?
O8 Si8 C15 C16 99.9(10) . . . . ?
O9 Si8 C15 C16 -15.0(10) . . . . ?
O15 Si8 C15 C16' 101.2(12) . . . . ?
O8 Si8 C15 C16' -19.6(12) . . . . ?
O9 Si8 C15 C16' -134.5(12) . . . . ?
C21 N1 C17 C18 -1.3(11) . . . . ?
Cu2 N1 C17 C18 -171.5(6) . . . . ?
N1 C17 C18 C19 2.5(12) . . . . ?
C17 C18 C19 C20 -0.8(12) . . . . ?
C18 C19 C20 C21 -1.9(12) . . . . ?
C17 N1 C21 C20 -1.4(10) . . . . ?
Cu2 N1 C21 C20 169.6(5) . . . . ?
C17 N1 C21 C22 177.5(6) . . . . ?
Cu2 N1 C21 C22 -11.4(7) . . . . ?
C19 C20 C21 N1 3.0(11) . . . . ?
C19 C20 C21 C22 -175.8(7) . . . . ?
C26 N2 C22 C23 0.1(9) . . . . ?
Cu2 N2 C22 C23 176.5(5) . . . . ?
C26 N2 C22 C21 -177.9(6) . . . . ?
Cu2 N2 C22 C21 -1.4(7) . . . . ?
N1 C21 C22 N2 8.4(8) . . . . ?
C20 C21 C22 N2 -172.7(7) . . . . ?
N1 C21 C22 C23 -169.5(6) . . . . ?
C20 C21 C22 C23 9.3(11) . . . . ?
N2 C22 C23 C24 0.1(10) . . . . ?
C21 C22 C23 C24 177.9(6) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C22 N2 C26 C25 -0.5(10) . . . . ?
Cu2 N2 C26 C25 -176.5(5) . . . . ?
C24 C25 C26 N2 0.7(10) . . . . ?
C31 N3 C27 C28 -0.8(10) . . . . ?
Cu3 N3 C27 C28 178.6(5) . . . . ?
N3 C27 C28 C29 0.3(11) . . . . ?
C27 C28 C29 C30 -0.7(11) . . . . ?
C28 C29 C30 C31 1.6(11) . . . . ?
C27 N3 C31 C30 1.7(10) . . . . ?
Cu3 N3 C31 C30 -177.7(5) . . . . ?
C27 N3 C31 C32 -177.4(6) . . . . ?
Cu3 N3 C31 C32 3.1(7) . . . . ?
C29 C30 C31 N3 -2.2(11) . . . . ?
C29 C30 C31 C32 176.9(7) . . . . ?
C36 N4 C32 C33 -1.5(10) . . . . ?
Cu3 N4 C32 C33 170.8(5) . . . . ?
C36 N4 C32 C31 176.1(6) . . . . ?
Cu3 N4 C32 C31 -11.6(7) . . . . ?
N3 C31 C32 N4 5.5(8) . . . . ?
C30 C31 C32 N4 -173.6(7) . . . . ?
N3 C31 C32 C33 -176.9(6) . . . . ?
C30 C31 C32 C33 3.9(11) . . . . ?
N4 C32 C33 C34 1.4(10) . . . . ?
C31 C32 C33 C34 -176.0(7) . . . . ?
C32 C33 C34 C35 -0.3(11) . . . . ?
C33 C34 C35 C36 -0.7(11) . . . . ?
C32 N4 C36 C35 0.5(10) . . . . ?
Cu3 N4 C36 C35 -171.2(5) . . . . ?
C34 C35 C36 N4 0.7(11) . . . . ?
C2S N1S C1S O1S 175.9(14) . . . . ?
C3S N1S C1S O1S 4(2) . . . . ?
C6S N2S C4S O2S -174.0(17) . . . . ?
C5S N2S C4S O2S 16(4) . . . . ?
