#------------------------------------------------------------------------------
#$Date: 2025-11-27 23:59:13 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303457 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135248.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_7135248
loop_
_publ_author_name
'Arteev, Ivan S.'
'Khrustalev, Victor N.'
'Shul'pina, Lidia S.'
'Rodionov, Alexey N.'
'Shubina, Elena S.'
'Ragimov, Karim'
'Wang, Zhi'
'Bilyachenko, Alexey N.'
_publ_section_title
;
 High-nuclearity Cu₁₄ ionic complex featuring
 1,3-bis(diphenylphosphino)propane and methylsilsesquioxane ligands:
 highly efficient catalysis of mild peroxidative alkane fuctionalizations.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d5cc05805h
_journal_year                    2025
_chemical_formula_moiety
'C16.10 H48.90 Cl0.90 Cu12 O37.20 Si16, 2(C54 H52 Cu P4), 2(C H Cl3)'
_chemical_formula_sum            'C126.1 H154.9 Cl6.9 Cu14 O37.2 P8 Si16'
_chemical_formula_weight         4097.31
_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     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-10-10 deposited with the CCDC.	2025-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.8170(10)
_cell_angle_beta                 94.5880(10)
_cell_angle_gamma                94.8450(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2336(2)
_cell_length_b                   16.6267(2)
_cell_length_c                   18.4779(2)
_cell_measurement_reflns_used    33565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.840
_cell_measurement_theta_min      2.693
_cell_volume                     4325.19(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            90576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.794
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         18503
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.099P)²+9P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15129
_reflns_number_total             18503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05805h2.cif
_cod_data_source_block           ISA344
_cod_original_formula_sum        'C126.10 H154.90 Cl6.90 Cu14 O37.20 P8 Si16'
_cod_database_code               7135248
_shelx_shelxl_version_number     2019/2
_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   0.399
_shelx_estimated_absorpt_t_max   0.905
_platon_squeeze_void_probe_radius 1.20
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 0.16728(4) 0.36109(3) 1.01022(3) 0.03096(13) Uani 1 1 d . . . . .
Cu2 Cu 0.19036(4) 0.50430(3) 1.10855(3) 0.03387(14) Uani 1 1 d . . . . .
Cu3 Cu 0.09243(4) 0.64624(3) 1.13795(3) 0.03234(13) Uani 1 1 d . . . . .
Cu4 Cu 0.11805(4) 0.41943(3) 0.85692(3) 0.03364(14) Uani 1 1 d . . . . .
Cu5 Cu 0.11539(4) 0.58862(3) 0.88810(3) 0.03115(13) Uani 1 1 d . . . . .
Cu6 Cu 0.04328(4) 0.70540(3) 0.98505(3) 0.03153(13) Uani 1 1 d . . . . .
Si1 Si 0.10967(8) 0.17236(6) 0.97597(6) 0.0337(2) Uani 1 1 d . . . . .
Si2 Si 0.21842(9) 0.25734(7) 0.86746(6) 0.0360(2) Uani 1 1 d . . . . .
Si3 Si 0.04193(9) 0.25109(7) 0.76858(6) 0.0361(2) Uani 1 1 d . . . . .
Si4 Si -0.06649(8) 0.16589(6) 0.87661(6) 0.0346(2) Uani 1 1 d . . . . .
Si5 Si 0.29246(8) 0.50858(6) 0.95898(6) 0.0335(2) Uani 1 1 d . . . . .
Si6 Si 0.25146(8) 0.66246(6) 1.02866(6) 0.0337(2) Uani 1 1 d . . . . .
Si7 Si -0.04328(8) 0.49958(6) 0.76776(6) 0.0334(2) Uani 1 1 d . . . . .
Si8 Si -0.08250(8) 0.65404(6) 0.83708(6) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.1916(2) 0.18598(17) 0.91972(17) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.1534(2) 0.23879(18) 0.78919(17) 0.0401(6) Uani 1 1 d . . . . .
O3 O -0.0249(2) 0.17759(17) 0.79757(17) 0.0399(6) Uani 1 1 d . . . . .
O4 O 0.0119(2) 0.12824(16) 0.93089(17) 0.0364(6) Uani 1 1 d . . . . .
O5 O 0.0860(2) 0.25927(16) 1.01218(16) 0.0344(6) Uani 1 1 d . . . . .
O6 O 0.1933(2) 0.34253(17) 0.90642(16) 0.0347(6) Uani 1 1 d . . . . .
O7 O 0.0191(2) 0.33702(16) 0.80786(16) 0.0345(6) Uani 1 1 d . . . . .
O8 O -0.0882(2) 0.25315(16) 0.91348(16) 0.0341(6) Uani 1 1 d . . . . .
O9 O 0.2536(2) 0.46028(16) 1.02507(17) 0.0346(6) Uani 1 1 d . . . . .
O10 O 0.2093(2) 0.51149(16) 0.89422(17) 0.0357(6) Uani 1 1 d . . . . .
O11 O 0.3244(2) 0.60234(17) 0.99322(17) 0.0368(6) Uani 1 1 d . . . . .
O12 O 0.2098(2) 0.62024(16) 1.09706(16) 0.0354(6) Uani 1 1 d . . . . .
O13 O 0.1675(2) 0.67066(17) 0.96548(16) 0.0344(6) Uani 1 1 d . . . . .
O14 O 0.0619(2) 0.50757(16) 0.81023(16) 0.0347(6) Uani 1 1 d . . . . .
O15 O -0.1193(2) 0.45123(17) 0.81332(17) 0.0365(6) Uani 1 1 d . . . . .
O16 O -0.0756(2) 0.59222(16) 0.76363(16) 0.0348(6) Uani 1 1 d . . . . .
O17 O 0.0204(2) 0.66416(16) 0.88245(16) 0.0334(6) Uani 1 1 d . . . . .
O18 O -0.1611(2) 0.61112(16) 0.88431(15) 0.0330(6) Uani 1 1 d . . . . .
C1 C 0.1554(4) 0.1030(3) 1.0407(3) 0.0412(9) Uani 1 1 d . . . . .
H1A H 0.172849 0.054117 1.013576 0.062 Uiso 1 1 calc R U . . .
H1B H 0.106337 0.088069 1.072711 0.062 Uiso 1 1 calc R U . . .
H1C H 0.211218 0.130176 1.070174 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3441(3) 0.2532(3) 0.8488(3) 0.0440(10) Uani 1 1 d . . . . .
H2A H 0.353261 0.199033 0.826681 0.066 Uiso 1 1 calc R U . . .
H2B H 0.384646 0.264700 0.894518 0.066 Uiso 1 1 calc R U . . .
H2C H 0.360899 0.293617 0.815181 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0205(4) 0.2401(3) 0.6679(3) 0.0469(10) Uani 1 1 d . . . . .
H3A H 0.060165 0.282058 0.647494 0.070 Uiso 1 1 calc R U . . .
H3B H -0.046346 0.245857 0.653889 0.070 Uiso 1 1 calc R U . . .
H3C H 0.036173 0.186458 0.648986 0.070 Uiso 1 1 calc R U . . .
C4 C -0.1704(4) 0.0891(3) 0.8586(3) 0.0436(10) Uani 1 1 d . . . . .
H4A H -0.218621 0.109437 0.825713 0.065 Uiso 1 1 calc R U . . .
H4B H -0.196885 0.078754 0.904616 0.065 Uiso 1 1 calc R U . . .
H4C H -0.150545 0.038620 0.835848 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3974(3) 0.4688(3) 0.9209(3) 0.0418(9) Uani 1 1 d . . . . .
H5A H 0.379010 0.415776 0.893923 0.063 Uiso 1 1 calc R U . . .
H5B H 0.445535 0.463152 0.960642 0.063 Uiso 1 1 calc R U . . .
H5C H 0.423258 0.506440 0.887841 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3194(4) 0.7616(3) 1.0577(3) 0.0450(10) Uani 1 1 d . . . . .
H6A H 0.323429 0.793634 1.015669 0.068 Uiso 1 1 calc R U . . .
H6B H 0.383272 0.752787 1.077420 0.068 Uiso 1 1 calc R U . . .
H6C H 0.287298 0.790928 1.095323 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0427(4) 0.4541(3) 0.6725(3) 0.0461(10) Uani 1 1 d . . . . .
H7A H -0.102394 0.461869 0.644821 0.069 Uiso 1 1 calc R U . . .
H7B H -0.035512 0.395992 0.672562 0.069 Uiso 1 1 calc R U . . .
H7C H 0.010218 0.480418 0.649734 0.069 Uiso 1 1 calc R U . . .
C8 C -0.1123(3) 0.7528(2) 0.8056(2) 0.0365(8) Uani 1 1 d . . . . .
H8A H -0.064644 0.772235 0.774113 0.055 Uiso 1 1 calc R U . . .
H8B H -0.113223 0.792365 0.847875 0.055 Uiso 1 1 calc R U . . .
H8C H -0.174721 0.745856 0.778172 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.01640(17) 0.43667(15) 0.97034(13) 0.0367(5) Uani 0.45 1 d . . P A 1
O22 O -0.0256(5) 0.6008(5) 1.0453(4) 0.0367(5) Uani 0.45 1 d . . P B 2
H22O H -0.013456 0.552662 1.023770 0.055 Uiso 0.45 1 d R U P B 2
O19 O -0.029(2) 0.5700(8) 1.004(2) 0.0367(5) Uani 0.05 1 d D . P C 3
O20 O -0.0587(17) 0.4379(11) 0.995(2) 0.0367(5) Uani 0.05 1 d D . P C 3
O21 O 0.0877(5) 0.4923(19) 1.000(2) 0.0367(5) Uani 0.05 1 d D . P C 3
C63 C 0.000000 0.500000 1.000000 0.0367(5) Uani 0.1 2 d DS . P C 3
Cu7 Cu 0.37159(4) 0.81928(3) 0.69213(3) 0.03287(13) Uani 1 1 d . . . . .
P1 P 0.48515(7) 0.87471(6) 0.78179(6) 0.0337(2) Uani 1 1 d . . . . .
P2 P 0.39623(8) 0.91257(6) 0.60928(6) 0.0367(2) Uani 1 1 d . . . . .
P3 P 0.41603(8) 0.69167(6) 0.66047(6) 0.0379(2) Uani 1 1 d . . . . .
P4 P 0.22358(7) 0.78045(6) 0.72601(6) 0.0323(2) Uani 1 1 d . . . . .
C9 C 0.5903(3) 0.9155(3) 0.7397(3) 0.0426(9) Uani 1 1 d . . . . .
H9A H 0.638786 0.939430 0.778679 0.051 Uiso 1 1 calc R U . . .
H9B H 0.617175 0.870415 0.712341 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5685(3) 0.9803(3) 0.6876(3) 0.0443(10) Uani 1 1 d . . . . .
H10A H 0.525522 1.016768 0.710386 0.053 Uiso 1 1 calc R U . . .
H10B H 0.628241 1.013316 0.681872 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5236(3) 0.9472(3) 0.6122(3) 0.0430(10) Uani 1 1 d . . . . .
H11A H 0.557895 0.901124 0.594330 0.052 Uiso 1 1 calc R U . . .
H11B H 0.531657 0.989901 0.578421 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4607(3) 0.9587(2) 0.8458(2) 0.0367(8) Uani 1 1 d . . . . .
C13 C 0.5321(4) 1.0038(3) 0.8908(3) 0.0494(11) Uani 1 1 d . . . . .
H13 H 0.596049 0.992148 0.888479 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5097(4) 1.0669(3) 0.9400(3) 0.0557(13) Uani 1 1 d . . . . .
H14 H 0.558522 1.097764 0.970956 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4176(4) 1.0840(3) 0.9434(3) 0.0533(12) Uani 1 1 d . . . . .
H15 H 0.403017 1.127092 0.976569 0.064 Uiso 1 1 calc R U . . .
C16 C 0.3464(4) 1.0393(3) 0.8993(3) 0.0515(11) Uani 1 1 d . . . . .
H16 H 0.282551 1.051098 0.901802 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3687(3) 0.9766(3) 0.8507(3) 0.0440(10) Uani 1 1 d . . . . .
H17 H 0.319288 0.945526 0.820399 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5323(3) 0.8032(2) 0.8414(2) 0.0347(8) Uani 1 1 d . . . . .
C19 C 0.6225(3) 0.7772(3) 0.8385(3) 0.0434(10) Uani 1 1 d . . . . .
H19 H 0.664566 0.800312 0.806857 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6513(4) 0.7179(3) 0.8814(3) 0.0490(11) Uani 1 1 d . . . . .
H20 H 0.712558 0.699943 0.878376 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5912(3) 0.6846(3) 0.9289(3) 0.0427(9) Uani 1 1 d . . . . .
H21 H 0.611503 0.644254 0.958538 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5014(3) 0.7103(3) 0.9328(3) 0.0419(9) Uani 1 1 d . . . . .
H22 H 0.459881 0.687489 0.964999 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4726(3) 0.7694(3) 0.8896(3) 0.0406(9) Uani 1 1 d . . . . .
H23 H 0.411338 0.787302 0.892823 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3448(3) 1.0088(3) 0.6258(2) 0.0385(9) Uani 1 1 d . . . . .
C25 C 0.2794(3) 1.0163(3) 0.6766(3) 0.0443(10) Uani 1 1 d . . . . .
H25 H 0.260562 0.970616 0.701379 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2404(4) 1.0885(3) 0.6923(3) 0.0503(11) Uani 1 1 d . . . . .
H26 H 0.194728 1.091987 0.726936 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2688(4) 1.1559(3) 0.6571(3) 0.0490(11) Uani 1 1 d . . . . .
H27 H 0.243729 1.206215 0.668315 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3340(4) 1.1493(3) 0.6054(3) 0.0522(12) Uani 1 1 d . . . . .
H28 H 0.353061 1.195087 0.580829 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3713(4) 1.0767(3) 0.5894(3) 0.0516(12) Uani 1 1 d . . . . .
H29 H 0.415277 1.072605 0.553500 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3633(4) 0.8842(3) 0.5123(3) 0.0424(9) Uani 1 1 d . . . . .
C31 C 0.2826(4) 0.9091(3) 0.4760(3) 0.0447(10) Uani 1 1 d . . . . .
H31 H 0.246752 0.946583 0.500842 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2536(4) 0.8804(3) 0.4047(3) 0.0558(12) Uani 1 1 d . . . . .
H32 H 0.197326 0.896697 0.381343 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3077(5) 0.8271(3) 0.3670(3) 0.0614(14) Uani 1 1 d . . . . .
H33 H 0.288127 0.806978 0.318037 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3894(5) 0.8039(4) 0.4011(3) 0.0635(15) Uani 1 1 d . . . . .
H34 H 0.427848 0.769954 0.374819 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4159(4) 0.8302(3) 0.4739(3) 0.0533(12) Uani 1 1 d . . . . .
H35 H 0.470139 0.811193 0.497910 0.064 Uiso 1 1 calc R U . . .
C36 C 0.3716(4) 0.6208(3) 0.7246(3) 0.0464(10) Uani 1 1 d . . . . .
H36A H 0.391337 0.566365 0.710799 0.056 Uiso 1 1 calc R U . . .
H36B H 0.401372 0.638883 0.774249 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2643(4) 0.6144(3) 0.7265(3) 0.0456(10) Uani 1 1 d . . . . .
H37A H 0.244416 0.563556 0.747704 0.055 Uiso 1 1 calc R U . . .
H37B H 0.234900 0.610312 0.675802 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2259(3) 0.6851(3) 0.7700(3) 0.0404(9) Uani 1 1 d . . . . .
H38A H 0.264705 0.696307 0.817226 0.049 Uiso 1 1 calc R U . . .
H38B H 0.160564 0.667734 0.780704 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5419(3) 0.6759(3) 0.6611(3) 0.0434(10) Uani 1 1 d . . . . .
C40 C 0.5865(4) 0.6245(3) 0.7053(3) 0.0502(11) Uani 1 1 d . . . . .
H40 H 0.551237 0.595445 0.737846 0.060 Uiso 1 1 calc R U . . .
C41 C 0.6820(4) 0.6151(4) 0.7025(3) 0.0580(13) Uani 1 1 d . . . . .
H41 H 0.711219 0.578902 0.732317 0.070 Uiso 1 1 calc R U . . .
C42 C 0.7348(4) 0.6578(4) 0.6568(3) 0.0571(13) Uani 1 1 d . . . . .
H42 H 0.800596 0.652218 0.656085 0.069 Uiso 1 1 calc R U . . .
C43 C 0.6913(4) 0.7093(4) 0.6118(4) 0.0605(14) Uani 1 1 d . . . . .
H43 H 0.726671 0.738062 0.579197 0.073 Uiso 1 1 calc R U . . .
C44 C 0.5960(4) 0.7180(3) 0.6151(3) 0.0534(12) Uani 1 1 d . . . . .
H44 H 0.566682 0.753942 0.584872 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3685(4) 0.6384(3) 0.5725(3) 0.0461(10) Uani 1 1 d . . . . .
C46 C 0.4037(4) 0.5671(4) 0.5453(4) 0.0622(15) Uani 1 1 d . . . . .
H46 H 0.457190 0.547830 0.570208 0.075 Uiso 1 1 calc R U . . .
C47 C 0.3605(5) 0.5242(5) 0.4819(5) 0.081(2) Uani 1 1 d . . . . .
H47 H 0.383634 0.475246 0.463694 0.097 Uiso 1 1 calc R U . . .
C48 C 0.2847(6) 0.5530(6) 0.4460(5) 0.101(3) Uani 1 1 d . . . . .
H48 H 0.254744 0.523132 0.403075 0.121 Uiso 1 1 calc R U . . .
C49 C 0.2504(5) 0.6250(5) 0.4710(5) 0.081(2) Uani 1 1 d . . . . .
H49 H 0.198432 0.644862 0.444705 0.097 Uiso 1 1 calc R U . . .
C50 C 0.2923(4) 0.6672(3) 0.5341(3) 0.0556(12) Uani 1 1 d . . . . .
H50 H 0.269026 0.716382 0.551571 0.067 Uiso 1 1 calc R U . . .
C51 C 0.1318(3) 0.7574(3) 0.6502(2) 0.0374(8) Uani 1 1 d . . . . .
C52 C 0.1342(3) 0.8046(3) 0.5911(3) 0.0425(9) Uani 1 1 d . . . . .
H52 H 0.182379 0.847921 0.591980 0.051 Uiso 1 1 calc R U . . .
C53 C 0.0688(4) 0.7898(4) 0.5319(3) 0.0547(12) Uani 1 1 d . . . . .
H53 H 0.070985 0.823188 0.492686 0.066 Uiso 1 1 calc R U . . .
C54 C -0.0013(4) 0.7250(4) 0.5296(3) 0.0614(14) Uani 1 1 d . . . . .
H54 H -0.045763 0.713032 0.488175 0.074 Uiso 1 1 calc R U . . .
C55 C -0.0053(4) 0.6786(4) 0.5882(3) 0.0576(13) Uani 1 1 d . . . . .
H55 H -0.053330 0.635136 0.587015 0.069 Uiso 1 1 calc R U . . .
C56 C 0.0595(4) 0.6946(3) 0.6483(3) 0.0462(10) Uani 1 1 d . . . . .
H56 H 0.055113 0.662781 0.688447 0.055 Uiso 1 1 calc R U . . .
C57 C 0.1624(3) 0.8426(2) 0.7905(2) 0.0337(8) Uani 1 1 d . . . . .
C58 C 0.1119(3) 0.9055(3) 0.7657(3) 0.0384(9) Uani 1 1 d . . . . .
H58 H 0.105671 0.912818 0.715184 0.046 Uiso 1 1 calc R U . . .
C59 C 0.0713(3) 0.9567(3) 0.8144(3) 0.0443(10) Uani 1 1 d . . . . .
H59 H 0.038471 0.999715 0.797098 0.053 Uiso 1 1 calc R U . . .
C60 C 0.0777(4) 0.9461(3) 0.8874(3) 0.0470(11) Uani 1 1 d . . . . .
H60 H 0.048777 0.981195 0.920439 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1266(4) 0.8841(3) 0.9126(3) 0.0462(10) Uani 1 1 d . . . . .
H61 H 0.131187 0.876592 0.963151 0.055 Uiso 1 1 calc R U . . .
C62 C 0.1688(3) 0.8327(3) 0.8645(2) 0.0393(9) Uani 1 1 d . . . . .
H62 H 0.202466 0.790476 0.882387 0.047 Uiso 1 1 calc R U . . .
Cl2 Cl 0.83504(13) 0.92638(12) 0.68300(11) 0.0764(4) Uani 1 1 d . . . . .
Cl3 Cl 0.84004(14) 0.89107(10) 0.52731(10) 0.0766(4) Uani 1 1 d . . . . .
Cl4 Cl 0.98927(12) 0.99752(10) 0.60887(10) 0.0728(4) Uani 1 1 d . . . . .
C64 C 0.9080(4) 0.9118(4) 0.6123(4) 0.0606(14) Uani 1 1 d . . . . .
H64 H 0.944465 0.864257 0.621209 0.073 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 0.0181 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'
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'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 '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
O9 Cu1 O5 170.66(13) . . ?
O9 Cu1 O18 79.83(12) . 2_567 ?
O5 Cu1 O18 91.78(12) . 2_567 ?
O9 Cu1 O6 92.15(12) . . ?
O5 Cu1 O6 95.91(12) . . ?
O18 Cu1 O6 171.09(13) 2_567 . ?
O9 Cu1 O22 105.5(2) . 2_567 ?
O5 Cu1 O22 80.5(2) . 2_567 ?
O18 Cu1 O22 105.0(2) 2_567 2_567 ?
O6 Cu1 O22 80.8(2) . 2_567 ?
O9 Cu1 O19 94.5(6) . 2_567 ?
O5 Cu1 O19 88.8(7) . 2_567 ?
O18 Cu1 O19 85.2(10) 2_567 2_567 ?
O6 Cu1 O19 99.4(10) . 2_567 ?
O9 Cu1 Cl1 94.47(10) . . ?
O5 Cu1 Cl1 90.26(10) . . ?
O18 Cu1 Cl1 94.58(10) 2_567 . ?
O6 Cu1 Cl1 89.90(10) . . ?
O9 Cu1 Cu2 43.55(9) . . ?
O5 Cu1 Cu2 130.44(9) . . ?
O18 Cu1 Cu2 42.99(8) 2_567 . ?
O6 Cu1 Cu2 131.30(8) . . ?
O22 Cu1 Cu2 91.7(2) 2_567 . ?
O19 Cu1 Cu2 71.6(8) 2_567 . ?
Cl1 Cu1 Cu2 77.58(6) . . ?
O18 Cu2 O12 175.39(13) 2_567 . ?
O18 Cu2 O15 99.99(12) 2_567 2_567 ?
O12 Cu2 O15 79.21(12) . 2_567 ?
O18 Cu2 O9 80.31(12) 2_567 . ?
O12 Cu2 O9 100.15(12) . . ?
O15 Cu2 O9 175.81(13) 2_567 . ?
O18 Cu2 O21 88.6(8) 2_567 . ?
O12 Cu2 O21 87.3(8) . . ?
O15 Cu2 O21 106.6(6) 2_567 . ?
O9 Cu2 O21 69.2(5) . . ?
O18 Cu2 Cu1 43.79(8) 2_567 . ?
O12 Cu2 Cu1 134.39(9) . . ?
O15 Cu2 Cu1 134.93(9) 2_567 . ?
O9 Cu2 Cu1 43.30(8) . . ?
O21 Cu2 Cu1 57.8(7) . . ?
O18 Cu2 Cu3 134.51(9) 2_567 . ?
O12 Cu2 Cu3 42.62(9) . . ?
O15 Cu2 Cu3 43.09(8) 2_567 . ?
O9 Cu2 Cu3 134.40(9) . . ?
O21 Cu2 Cu3 81.6(7) . . ?
Cu1 Cu2 Cu3 137.91(3) . . ?
O12 Cu3 O15 78.99(12) . 2_567 ?
O12 Cu3 O7 170.94(12) . 2_567 ?
O15 Cu3 O7 92.73(12) 2_567 2_567 ?
O12 Cu3 O8 92.17(12) . 2_567 ?
O15 Cu3 O8 170.43(13) 2_567 2_567 ?
O7 Cu3 O8 95.85(12) 2_567 2_567 ?
O12 Cu3 O22 104.3(2) . . ?
O15 Cu3 O22 104.8(2) 2_567 . ?
O7 Cu3 O22 81.2(2) 2_567 . ?
O8 Cu3 O22 80.8(2) 2_567 . ?
O12 Cu3 Cl1 93.65(11) . 2_567 ?
O15 Cu3 Cl1 93.56(11) 2_567 2_567 ?
O7 Cu3 Cl1 90.49(10) 2_567 2_567 ?
O8 Cu3 Cl1 90.61(10) 2_567 2_567 ?
O12 Cu3 Cu2 42.68(8) . . ?
O15 Cu3 Cu2 42.77(9) 2_567 . ?
O7 Cu3 Cu2 131.20(8) 2_567 . ?
O8 Cu3 Cu2 130.58(9) 2_567 . ?
O22 Cu3 Cu2 91.1(2) . . ?
Cl1 Cu3 Cu2 76.84(6) 2_567 . ?
O14 Cu4 O10 79.30(12) . . ?
O14 Cu4 O6 170.81(13) . . ?
O10 Cu4 O6 91.93(12) . . ?
O14 Cu4 O7 92.37(12) . . ?
O10 Cu4 O7 171.31(12) . . ?
O6 Cu4 O7 96.25(12) . . ?
O14 Cu4 O22 103.6(2) . 2_567 ?
O10 Cu4 O22 103.8(2) . 2_567 ?
O6 Cu4 O22 81.0(2) . 2_567 ?
O7 Cu4 O22 80.4(2) . 2_567 ?
O14 Cu4 Cl1 92.61(10) . . ?
O10 Cu4 Cl1 92.91(10) . . ?
O6 Cu4 Cl1 90.58(10) . . ?
O7 Cu4 Cl1 89.93(10) . . ?
O14 Cu4 Cu5 43.45(9) . . ?
O10 Cu4 Cu5 43.03(9) . . ?
O6 Cu4 Cu5 129.79(9) . . ?
O7 Cu4 Cu5 130.54(9) . . ?
O22 Cu4 Cu5 89.0(2) 2_567 . ?
Cl1 Cu4 Cu5 74.70(6) . . ?
O17 Cu5 O10 179.08(12) . . ?
O17 Cu5 O13 79.83(12) . . ?
O10 Cu5 O13 100.56(13) . . ?
O17 Cu5 O14 99.35(12) . . ?
O10 Cu5 O14 80.27(13) . . ?
O13 Cu5 O14 179.17(12) . . ?
O17 Cu5 O20 85.8(8) . 2_567 ?
O10 Cu5 O20 93.6(8) . 2_567 ?
O13 Cu5 O20 67.9(4) . 2_567 ?
O14 Cu5 O20 112.2(4) . 2_567 ?
O17 Cu5 Cu4 135.42(9) . . ?
O10 Cu5 Cu4 43.85(9) . . ?
O13 Cu5 Cu4 137.05(9) . . ?
O14 Cu5 Cu4 43.73(8) . . ?
O20 Cu5 Cu4 88.2(5) 2_567 . ?
O17 Cu5 Cu6 43.26(9) . . ?
O10 Cu5 Cu6 136.70(10) . . ?
O13 Cu5 Cu6 43.40(9) . . ?
O14 Cu5 Cu6 135.93(9) . . ?
O20 Cu5 Cu6 55.1(6) 2_567 . ?
Cu4 Cu5 Cu6 141.83(3) . . ?
O17 Cu6 O13 78.87(12) . . ?
O17 Cu6 O8 170.80(13) . 2_567 ?
O13 Cu6 O8 92.24(13) . 2_567 ?
O17 Cu6 O5 92.55(12) . 2_567 ?
O13 Cu6 O5 170.88(13) . 2_567 ?
O8 Cu6 O5 96.20(12) 2_567 2_567 ?
O17 Cu6 O22 103.1(2) . . ?
O13 Cu6 O22 104.0(2) . . ?
O8 Cu6 O22 81.1(2) 2_567 . ?
O5 Cu6 O22 80.8(2) 2_567 . ?
O17 Cu6 Cl1 92.38(10) . 2_567 ?
O13 Cu6 Cl1 93.26(10) . 2_567 ?
O8 Cu6 Cl1 90.43(10) 2_567 2_567 ?
O5 Cu6 Cl1 90.14(10) 2_567 2_567 ?
O17 Cu6 Cu5 42.46(8) . . ?
O13 Cu6 Cu5 43.10(9) . . ?
O8 Cu6 Cu5 130.43(9) 2_567 . ?
O5 Cu6 Cu5 130.33(9) 2_567 . ?
O22 Cu6 Cu5 89.5(2) . . ?
Cl1 Cu6 Cu5 75.50(6) 2_567 . ?
O5 Si1 O1 109.32(15) . . ?
O5 Si1 O4 107.64(16) . . ?
O1 Si1 O4 109.74(17) . . ?
O5 Si1 C1 115.40(19) . . ?
O1 Si1 C1 105.83(19) . . ?
O4 Si1 C1 108.84(19) . . ?
O6 Si2 O1 108.44(16) . . ?
O6 Si2 O2 108.51(16) . . ?
O1 Si2 O2 108.95(18) . . ?
O6 Si2 C2 115.1(2) . . ?
O1 Si2 C2 108.00(19) . . ?
O2 Si2 C2 107.7(2) . . ?
O7 Si3 O2 108.61(17) . . ?
O7 Si3 O3 109.57(16) . . ?
O2 Si3 O3 109.61(17) . . ?
O7 Si3 C3 115.23(19) . . ?
O2 Si3 C3 107.6(2) . . ?
O3 Si3 C3 106.1(2) . . ?
O8 Si4 O4 108.63(16) . . ?
O8 Si4 O3 109.07(15) . . ?
O4 Si4 O3 110.09(17) . . ?
O8 Si4 C4 115.4(2) . . ?
O4 Si4 C4 107.27(19) . . ?
O3 Si4 C4 106.3(2) . . ?
O10 Si5 O9 111.06(16) . . ?
O10 Si5 O11 107.64(16) . . ?
O9 Si5 O11 106.53(16) . . ?
O10 Si5 C5 109.8(2) . . ?
O9 Si5 C5 114.40(19) . . ?
O11 Si5 C5 107.04(19) . . ?
O12 Si6 O13 110.94(16) . . ?
O12 Si6 O11 107.47(16) . . ?
O13 Si6 O11 107.09(16) . . ?
O12 Si6 C6 112.0(2) . . ?
O13 Si6 C6 111.49(19) . . ?
O11 Si6 C6 107.6(2) . . ?
O14 Si7 O15 110.94(16) . . ?
O14 Si7 O16 107.27(16) . . ?
O15 Si7 O16 107.03(16) . . ?
O14 Si7 C7 111.3(2) . . ?
O15 Si7 C7 112.8(2) . . ?
O16 Si7 C7 107.20(19) . . ?
O17 Si8 O18 110.27(15) . . ?
O17 Si8 O16 107.41(16) . . ?
O18 Si8 O16 107.08(15) . . ?
O17 Si8 C8 110.26(18) . . ?
O18 Si8 C8 114.49(18) . . ?
O16 Si8 C8 107.00(17) . . ?
Si2 O1 Si1 133.46(18) . . ?
Si3 O2 Si2 130.13(19) . . ?
Si3 O3 Si4 132.16(19) . . ?
Si4 O4 Si1 129.88(18) . . ?
Si1 O5 Cu1 124.10(17) . . ?
Si1 O5 Cu6 124.37(17) . 2_567 ?
Cu1 O5 Cu6 104.01(12) . 2_567 ?
Si2 O6 Cu4 123.74(18) . . ?
Si2 O6 Cu1 124.86(16) . . ?
Cu4 O6 Cu1 103.88(13) . . ?
Si3 O7 Cu3 124.86(17) . 2_567 ?
Si3 O7 Cu4 123.52(18) . . ?
Cu3 O7 Cu4 103.76(13) 2_567 . ?
Si4 O8 Cu6 123.46(17) . 2_567 ?
Si4 O8 Cu3 125.01(17) . 2_567 ?
Cu6 O8 Cu3 103.25(12) 2_567 2_567 ?
Si5 O9 Cu1 123.74(18) . . ?
Si5 O9 Cu2 127.65(16) . . ?
Cu1 O9 Cu2 93.15(12) . . ?
Si5 O10 Cu5 127.43(18) . . ?
Si5 O10 Cu4 124.47(16) . . ?
Cu5 O10 Cu4 93.12(13) . . ?
Si6 O11 Si5 123.58(18) . . ?
Si6 O12 Cu3 123.85(17) . . ?
Si6 O12 Cu2 127.34(18) . . ?
Cu3 O12 Cu2 94.70(12) . . ?
Si6 O13 Cu5 127.31(16) . . ?
Si6 O13 Cu6 123.84(17) . . ?
Cu5 O13 Cu6 93.50(13) . . ?
Si7 O14 Cu5 127.94(17) . . ?
Si7 O14 Cu4 124.26(16) . . ?
Cu5 O14 Cu4 92.82(13) . . ?
Si7 O15 Cu2 127.87(17) . 2_567 ?
Si7 O15 Cu3 123.19(17) . 2_567 ?
Cu2 O15 Cu3 94.14(13) 2_567 2_567 ?
Si8 O16 Si7 122.44(18) . . ?
Si8 O17 Cu5 129.43(17) . . ?
Si8 O17 Cu6 124.17(17) . . ?
Cu5 O17 Cu6 94.28(13) . . ?
Si8 O18 Cu2 127.62(17) . 2_567 ?
Si8 O18 Cu1 123.44(17) . 2_567 ?
Cu2 O18 Cu1 93.22(12) 2_567 2_567 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C4 H4A 109.5 . . ?
Si4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si5 C5 H5A 109.5 . . ?
Si5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si6 C6 H6A 109.5 . . ?
Si6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si7 C7 H7A 109.5 . . ?
Si7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si8 C8 H8A 109.5 . . ?
Si8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cu4 Cl1 Cu1 71.84(7) . . ?
Cu3 O22 Cu6 83.9(2) . . ?
Cu3 O22 H22O 110.2 . . ?
Cu6 O22 H22O 109.8 . . ?
C63 O21 Cu2 123(2) . . ?
O20 C63 O21 120.1(3) . . ?
O20 C63 O19 120.0(3) . . ?
O21 C63 O19 119.9(3) . . ?
P2 Cu7 P1 97.91(4) . . ?
P2 Cu7 P4 122.58(4) . . ?
P1 Cu7 P4 117.90(4) . . ?
P2 Cu7 P3 115.71(5) . . ?
P1 Cu7 P3 104.54(5) . . ?
P4 Cu7 P3 97.82(4) . . ?
C18 P1 C12 103.0(2) . . ?
C18 P1 C9 103.4(2) . . ?
C12 P1 C9 103.5(2) . . ?
C18 P1 Cu7 115.10(14) . . ?
C12 P1 Cu7 120.46(15) . . ?
C9 P1 Cu7 109.48(17) . . ?
C24 P2 C30 103.3(2) . . ?
C24 P2 C11 101.3(2) . . ?
C30 P2 C11 103.2(2) . . ?
C24 P2 Cu7 116.55(15) . . ?
C30 P2 Cu7 119.86(14) . . ?
C11 P2 Cu7 110.38(15) . . ?
C39 P3 C45 101.7(2) . . ?
C39 P3 C36 103.5(2) . . ?
C45 P3 C36 101.2(2) . . ?
C39 P3 Cu7 119.65(15) . . ?
C45 P3 Cu7 118.91(17) . . ?
C36 P3 Cu7 109.42(16) . . ?
C51 P4 C57 101.3(2) . . ?
C51 P4 C38 104.1(2) . . ?
C57 P4 C38 101.55(19) . . ?
C51 P4 Cu7 114.66(14) . . ?
C57 P4 Cu7 123.12(13) . . ?
C38 P4 Cu7 109.94(15) . . ?
C10 C9 P1 113.2(3) . . ?
C10 C9 H9A 108.9 . . ?
P1 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
P1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 114.9(4) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 P2 114.3(3) . . ?
C10 C11 H11A 108.7 . . ?
P2 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
P2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C17 C12 C13 118.9(4) . . ?
C17 C12 P1 119.3(3) . . ?
C13 C12 P1 121.8(4) . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.4(5) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C23 118.6(4) . . ?
C19 C18 P1 123.3(3) . . ?
C23 C18 P1 118.0(3) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 121.1(4) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C25 C24 C29 118.3(4) . . ?
C25 C24 P2 119.7(3) . . ?
C29 C24 P2 122.0(4) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 120.5(5) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C31 C30 C35 118.1(5) . . ?
C31 C30 P2 122.3(4) . . ?
C35 C30 P2 119.4(4) . . ?
C32 C31 C30 121.4(5) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.7(5) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C37 C36 P3 113.8(3) . . ?
C37 C36 H36A 108.8 . . ?
P3 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
P3 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 115.0(4) . . ?
C36 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 P4 116.2(3) . . ?
C37 C38 H38A 108.2 . . ?
P4 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
P4 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 118.0(5) . . ?
C44 C39 P3 118.2(4) . . ?
C40 C39 P3 123.8(4) . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.6(5) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 119.2(6) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C39 121.9(5) . . ?
C43 C44 H44 119.1 . . ?
C39 C44 H44 119.1 . . ?
C50 C45 C46 119.2(5) . . ?
C50 C45 P3 119.2(4) . . ?
C46 C45 P3 121.5(4) . . ?
C47 C46 C45 120.0(6) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 119.6(6) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 121.4(6) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 119.3(7) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C45 120.5(5) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C52 C51 C56 118.2(4) . . ?
C52 C51 P4 118.5(3) . . ?
C56 C51 P4 123.3(4) . . ?
C53 C52 C51 121.6(5) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 119.5(5) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 119.5(5) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 C55 C54 120.9(5) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C57 C58 118.3(4) . . ?
C62 C57 P4 121.9(3) . . ?
C58 C57 P4 119.7(3) . . ?
C59 C58 C57 120.4(4) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 120.8(4) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.6(4) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C62 120.4(5) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 120.6(4) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
Cl2 C64 Cl4 111.3(4) . . ?
Cl2 C64 Cl3 110.9(3) . . ?
Cl4 C64 Cl3 109.3(3) . . ?
Cl2 C64 H64 108.4 . . ?
Cl4 C64 H64 108.4 . . ?
Cl3 C64 H64 108.4 . . ?
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 1.958(3) . ?
Cu1 O5 1.973(3) . ?
Cu1 O18 1.975(3) 2_567 ?
Cu1 O6 1.986(3) . ?
Cu1 O22 2.349(8) 2_567 ?
Cu1 O19 2.37(2) 2_567 ?
Cu1 Cl1 2.663(3) . ?
Cu1 Cu2 2.8504(8) . ?
Cu2 O18 1.947(3) 2_567 ?
Cu2 O12 1.956(3) . ?
Cu2 O15 1.958(3) 2_567 ?
Cu2 O9 1.967(3) . ?
Cu2 O21 2.36(3) . ?
Cu2 Cu3 2.8756(8) . ?
Cu3 O12 1.954(3) . ?
Cu3 O15 1.969(3) 2_567 ?
Cu3 O7 1.970(3) 2_567 ?
Cu3 O8 1.995(3) 2_567 ?
Cu3 O22 2.330(8) . ?
Cu3 Cl1 2.643(3) 2_567 ?
Cu4 O14 1.957(3) . ?
Cu4 O10 1.962(3) . ?
Cu4 O6 1.973(3) . ?
Cu4 O7 1.986(3) . ?
Cu4 O22 2.349(7) 2_567 ?
Cu4 Cl1 2.650(3) . ?
Cu4 Cu5 2.8278(8) . ?
Cu5 O17 1.924(3) . ?
Cu5 O10 1.932(3) . ?
Cu5 O13 1.946(3) . ?
Cu5 O14 1.947(3) . ?
Cu5 O20 2.42(4) 2_567 ?
Cu5 Cu6 2.8424(8) . ?
Cu6 O17 1.953(3) . ?
Cu6 O13 1.957(3) . ?
Cu6 O8 1.979(3) 2_567 ?
Cu6 O5 1.981(3) 2_567 ?
Cu6 O22 2.331(7) . ?
Cu6 Cl1 2.661(2) 2_567 ?
Si1 O5 1.614(3) . ?
Si1 O1 1.637(3) . ?
Si1 O4 1.646(3) . ?
Si1 C1 1.848(4) . ?
Si2 O6 1.615(3) . ?
Si2 O1 1.631(3) . ?
Si2 O2 1.645(3) . ?
Si2 C2 1.855(5) . ?
Si3 O7 1.618(3) . ?
Si3 O2 1.636(4) . ?
Si3 O3 1.637(3) . ?
Si3 C3 1.852(5) . ?
Si4 O8 1.615(3) . ?
Si4 O4 1.639(3) . ?
Si4 O3 1.639(3) . ?
Si4 C4 1.860(5) . ?
Si5 O10 1.621(3) . ?
Si5 O9 1.625(3) . ?
Si5 O11 1.645(3) . ?
Si5 C5 1.850(5) . ?
Si6 O12 1.625(3) . ?
Si6 O13 1.625(3) . ?
Si6 O11 1.637(3) . ?
Si6 C6 1.855(5) . ?
Si7 O14 1.624(3) . ?
Si7 O15 1.625(3) . ?
Si7 O16 1.650(3) . ?
Si7 C7 1.858(5) . ?
Si8 O17 1.617(3) . ?
Si8 O18 1.627(3) . ?
Si8 O16 1.647(3) . ?
Si8 C8 1.858(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O22 H22O 0.9000 . ?
O19 C63 1.266(3) . ?
O20 C63 1.265(3) . ?
O21 C63 1.265(3) . ?
Cu7 P2 2.2947(11) . ?
Cu7 P1 2.2957(12) . ?
Cu7 P4 2.3013(11) . ?
Cu7 P3 2.3069(12) . ?
P1 C18 1.821(4) . ?
P1 C12 1.828(4) . ?
P1 C9 1.846(5) . ?
P2 C24 1.827(4) . ?
P2 C30 1.828(5) . ?
P2 C11 1.850(5) . ?
P3 C39 1.832(5) . ?
P3 C45 1.834(5) . ?
P3 C36 1.850(5) . ?
P4 C51 1.829(5) . ?
P4 C57 1.831(4) . ?
P4 C38 1.843(4) . ?
C9 C10 1.537(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.525(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.376(6) . ?
C12 C13 1.386(7) . ?
C13 C14 1.402(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.393(6) . ?
C18 C23 1.398(6) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.380(6) . ?
C24 C29 1.401(6) . ?
C25 C26 1.383(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.395(7) . ?
C30 C35 1.400(7) . ?
C31 C32 1.381(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.525(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.532(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.385(7) . ?
C39 C40 1.389(7) . ?
C40 C41 1.385(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.390(8) . ?
C45 C46 1.397(7) . ?
C46 C47 1.388(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.364(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.398(6) . ?
C51 C56 1.400(6) . ?
C52 C53 1.370(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.388(6) . ?
C57 C58 1.405(6) . ?
C58 C59 1.380(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
Cl2 C64 1.747(7) . ?
Cl3 C64 1.769(6) . ?
Cl4 C64 1.767(6) . ?
C64 H64 1.0000 . ?
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 Si2 O1 Si1 32.3(3) . . . . ?
O2 Si2 O1 Si1 -85.6(3) . . . . ?
C2 Si2 O1 Si1 157.6(3) . . . . ?
O5 Si1 O1 Si2 -31.9(3) . . . . ?
O4 Si1 O1 Si2 85.9(3) . . . . ?
C1 Si1 O1 Si2 -156.8(3) . . . . ?
O7 Si3 O2 Si2 42.3(3) . . . . ?
O3 Si3 O2 Si2 -77.3(3) . . . . ?
C3 Si3 O2 Si2 167.7(3) . . . . ?
O6 Si2 O2 Si3 -41.6(3) . . . . ?
O1 Si2 O2 Si3 76.3(3) . . . . ?
C2 Si2 O2 Si3 -166.8(3) . . . . ?
O7 Si3 O3 Si4 -33.4(3) . . . . ?
O2 Si3 O3 Si4 85.7(3) . . . . ?
C3 Si3 O3 Si4 -158.4(3) . . . . ?
O8 Si4 O3 Si3 33.8(3) . . . . ?
O4 Si4 O3 Si3 -85.3(3) . . . . ?
C4 Si4 O3 Si3 158.8(3) . . . . ?
O8 Si4 O4 Si1 -43.8(3) . . . . ?
O3 Si4 O4 Si1 75.6(3) . . . . ?
C4 Si4 O4 Si1 -169.1(3) . . . . ?
O5 Si1 O4 Si4 43.8(3) . . . . ?
O1 Si1 O4 Si4 -75.1(3) . . . . ?
C1 Si1 O4 Si4 169.5(3) . . . . ?
O1 Si1 O5 Cu1 -15.8(3) . . . . ?
O4 Si1 O5 Cu1 -134.97(19) . . . . ?
C1 Si1 O5 Cu1 103.3(2) . . . . ?
O1 Si1 O5 Cu6 129.0(2) . . . 2_567 ?
O4 Si1 O5 Cu6 9.9(2) . . . 2_567 ?
C1 Si1 O5 Cu6 -111.9(2) . . . 2_567 ?
O1 Si2 O6 Cu4 -130.0(2) . . . . ?
O2 Si2 O6 Cu4 -11.8(3) . . . . ?
C2 Si2 O6 Cu4 108.9(2) . . . . ?
O1 Si2 O6 Cu1 14.7(3) . . . . ?
O2 Si2 O6 Cu1 132.9(2) . . . . ?
C2 Si2 O6 Cu1 -106.3(2) . . . . ?
O2 Si3 O7 Cu3 -134.0(2) . . . 2_567 ?
O3 Si3 O7 Cu3 -14.3(3) . . . 2_567 ?
C3 Si3 O7 Cu3 105.2(3) . . . 2_567 ?
O2 Si3 O7 Cu4 10.0(2) . . . . ?
O3 Si3 O7 Cu4 129.71(19) . . . . ?
C3 Si3 O7 Cu4 -110.8(3) . . . . ?
O4 Si4 O8 Cu6 -10.0(2) . . . 2_567 ?
O3 Si4 O8 Cu6 -130.0(2) . . . 2_567 ?
C4 Si4 O8 Cu6 110.4(2) . . . 2_567 ?
O4 Si4 O8 Cu3 132.9(2) . . . 2_567 ?
O3 Si4 O8 Cu3 12.9(3) . . . 2_567 ?
C4 Si4 O8 Cu3 -106.6(2) . . . 2_567 ?
O10 Si5 O9 Cu1 40.7(2) . . . . ?
O11 Si5 O9 Cu1 157.60(18) . . . . ?
C5 Si5 O9 Cu1 -84.4(3) . . . . ?
O10 Si5 O9 Cu2 -86.1(2) . . . . ?
O11 Si5 O9 Cu2 30.8(3) . . . . ?
C5 Si5 O9 Cu2 148.9(2) . . . . ?
O9 Si5 O10 Cu5 84.8(2) . . . . ?
O11 Si5 O10 Cu5 -31.5(3) . . . . ?
C5 Si5 O10 Cu5 -147.7(2) . . . . ?
O9 Si5 O10 Cu4 -42.7(2) . . . . ?
O11 Si5 O10 Cu4 -158.99(18) . . . . ?
C5 Si5 O10 Cu4 84.8(2) . . . . ?
O12 Si6 O11 Si5 60.5(3) . . . . ?
O13 Si6 O11 Si5 -58.8(3) . . . . ?
C6 Si6 O11 Si5 -178.8(2) . . . . ?
O10 Si5 O11 Si6 58.4(3) . . . . ?
O9 Si5 O11 Si6 -60.8(3) . . . . ?
C5 Si5 O11 Si6 176.5(2) . . . . ?
O13 Si6 O12 Cu3 -42.4(2) . . . . ?
O11 Si6 O12 Cu3 -159.16(18) . . . . ?
C6 Si6 O12 Cu3 82.9(3) . . . . ?
O13 Si6 O12 Cu2 87.1(2) . . . . ?
O11 Si6 O12 Cu2 -29.7(3) . . . . ?
C6 Si6 O12 Cu2 -147.7(2) . . . . ?
O12 Si6 O13 Cu5 -84.4(2) . . . . ?
O11 Si6 O13 Cu5 32.6(2) . . . . ?
C6 Si6 O13 Cu5 150.1(2) . . . . ?
O12 Si6 O13 Cu6 42.7(2) . . . . ?
O11 Si6 O13 Cu6 159.71(17) . . . . ?
C6 Si6 O13 Cu6 -82.8(3) . . . . ?
O15 Si7 O14 Cu5 -83.9(2) . . . . ?
O16 Si7 O14 Cu5 32.7(3) . . . . ?
C7 Si7 O14 Cu5 149.7(2) . . . . ?
O15 Si7 O14 Cu4 43.5(2) . . . . ?
O16 Si7 O14 Cu4 160.03(18) . . . . ?
C7 Si7 O14 Cu4 -83.0(3) . . . . ?
O14 Si7 O15 Cu2 86.1(2) . . . 2_567 ?
O16 Si7 O15 Cu2 -30.6(3) . . . 2_567 ?
C7 Si7 O15 Cu2 -148.3(2) . . . 2_567 ?
O14 Si7 O15 Cu3 -42.0(2) . . . 2_567 ?
O16 Si7 O15 Cu3 -158.77(18) . . . 2_567 ?
C7 Si7 O15 Cu3 83.6(3) . . . 2_567 ?
O17 Si8 O16 Si7 57.4(2) . . . . ?
O18 Si8 O16 Si7 -61.0(2) . . . . ?
C8 Si8 O16 Si7 175.8(2) . . . . ?
O14 Si7 O16 Si8 -59.0(3) . . . . ?
O15 Si7 O16 Si8 60.2(3) . . . . ?
C7 Si7 O16 Si8 -178.5(2) . . . . ?
O18 Si8 O17 Cu5 86.5(2) . . . . ?
O16 Si8 O17 Cu5 -29.9(2) . . . . ?
C8 Si8 O17 Cu5 -146.1(2) . . . . ?
O18 Si8 O17 Cu6 -46.0(2) . . . . ?
O16 Si8 O17 Cu6 -162.35(17) . . . . ?
C8 Si8 O17 Cu6 81.4(2) . . . . ?
O17 Si8 O18 Cu2 -84.3(2) . . . 2_567 ?
O16 Si8 O18 Cu2 32.2(2) . . . 2_567 ?
C8 Si8 O18 Cu2 150.7(2) . . . 2_567 ?
O17 Si8 O18 Cu1 42.1(2) . . . 2_567 ?
O16 Si8 O18 Cu1 158.70(17) . . . 2_567 ?
C8 Si8 O18 Cu1 -82.9(2) . . . 2_567 ?
C18 P1 C9 C10 -178.3(4) . . . . ?
C12 P1 C9 C10 -71.2(4) . . . . ?
Cu7 P1 C9 C10 58.5(4) . . . . ?
P1 C9 C10 C11 -79.3(5) . . . . ?
C9 C10 C11 P2 76.9(5) . . . . ?
C24 P2 C11 C10 69.4(4) . . . . ?
C30 P2 C11 C10 176.1(3) . . . . ?
Cu7 P2 C11 C10 -54.7(4) . . . . ?
C18 P1 C12 C17 -115.4(4) . . . . ?
C9 P1 C12 C17 137.1(4) . . . . ?
Cu7 P1 C12 C17 14.5(4) . . . . ?
C18 P1 C12 C13 63.1(4) . . . . ?
C9 P1 C12 C13 -44.4(4) . . . . ?
Cu7 P1 C12 C13 -167.1(3) . . . . ?
C17 C12 C13 C14 -0.4(7) . . . . ?
P1 C12 C13 C14 -178.9(4) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C13 C12 C17 C16 0.7(7) . . . . ?
P1 C12 C17 C16 179.2(4) . . . . ?
C15 C16 C17 C12 -0.4(8) . . . . ?
C12 P1 C18 C19 -120.1(4) . . . . ?
C9 P1 C18 C19 -12.5(5) . . . . ?
Cu7 P1 C18 C19 106.9(4) . . . . ?
C12 P1 C18 C23 63.7(4) . . . . ?
C9 P1 C18 C23 171.3(4) . . . . ?
Cu7 P1 C18 C23 -69.4(4) . . . . ?
C23 C18 C19 C20 1.4(7) . . . . ?
P1 C18 C19 C20 -174.9(4) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C21 C22 C23 C18 0.6(7) . . . . ?
C19 C18 C23 C22 -1.1(7) . . . . ?
P1 C18 C23 C22 175.3(4) . . . . ?
C30 P2 C24 C25 120.8(4) . . . . ?
C11 P2 C24 C25 -132.5(4) . . . . ?
Cu7 P2 C24 C25 -12.8(5) . . . . ?
C30 P2 C24 C29 -60.6(5) . . . . ?
C11 P2 C24 C29 46.0(5) . . . . ?
Cu7 P2 C24 C29 165.8(4) . . . . ?
C29 C24 C25 C26 -0.4(8) . . . . ?
P2 C24 C25 C26 178.2(4) . . . . ?
C24 C25 C26 C27 -1.0(9) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C28 C29 C24 -0.8(9) . . . . ?
C25 C24 C29 C28 1.3(9) . . . . ?
P2 C24 C29 C28 -177.3(5) . . . . ?
C24 P2 C30 C31 -27.5(4) . . . . ?
C11 P2 C30 C31 -132.7(4) . . . . ?
Cu7 P2 C30 C31 104.1(4) . . . . ?
C24 P2 C30 C35 157.9(4) . . . . ?
C11 P2 C30 C35 52.7(4) . . . . ?
Cu7 P2 C30 C35 -70.4(4) . . . . ?
C35 C30 C31 C32 1.3(7) . . . . ?
P2 C30 C31 C32 -173.3(4) . . . . ?
C30 C31 C32 C33 -2.0(8) . . . . ?
C31 C32 C33 C34 -0.2(9) . . . . ?
C32 C33 C34 C35 3.2(9) . . . . ?
C33 C34 C35 C30 -3.9(9) . . . . ?
C31 C30 C35 C34 1.7(8) . . . . ?
P2 C30 C35 C34 176.4(5) . . . . ?
C39 P3 C36 C37 -172.5(4) . . . . ?
C45 P3 C36 C37 -67.5(4) . . . . ?
Cu7 P3 C36 C37 58.9(4) . . . . ?
P3 C36 C37 C38 -77.6(5) . . . . ?
C36 C37 C38 P4 75.3(5) . . . . ?
C51 P4 C38 C37 69.3(4) . . . . ?
C57 P4 C38 C37 174.2(4) . . . . ?
Cu7 P4 C38 C37 -54.0(4) . . . . ?
C45 P3 C39 C44 72.3(4) . . . . ?
C36 P3 C39 C44 177.0(4) . . . . ?
Cu7 P3 C39 C44 -61.0(5) . . . . ?
C45 P3 C39 C40 -108.1(5) . . . . ?
C36 P3 C39 C40 -3.4(5) . . . . ?
Cu7 P3 C39 C40 118.6(4) . . . . ?
C44 C39 C40 C41 -0.8(8) . . . . ?
P3 C39 C40 C41 179.6(4) . . . . ?
C39 C40 C41 C42 1.3(8) . . . . ?
C40 C41 C42 C43 -1.7(9) . . . . ?
C41 C42 C43 C44 1.5(9) . . . . ?
C42 C43 C44 C39 -1.1(9) . . . . ?
C40 C39 C44 C43 0.8(8) . . . . ?
P3 C39 C44 C43 -179.6(5) . . . . ?
C39 P3 C45 C50 -147.5(5) . . . . ?
C36 P3 C45 C50 106.0(5) . . . . ?
Cu7 P3 C45 C50 -13.8(5) . . . . ?
C39 P3 C45 C46 36.2(5) . . . . ?
C36 P3 C45 C46 -70.3(5) . . . . ?
Cu7 P3 C45 C46 169.9(4) . . . . ?
C50 C45 C46 C47 -2.2(10) . . . . ?
P3 C45 C46 C47 174.1(6) . . . . ?
C45 C46 C47 C48 1.0(13) . . . . ?
C46 C47 C48 C49 0.9(16) . . . . ?
C47 C48 C49 C50 -1.5(16) . . . . ?
C48 C49 C50 C45 0.2(13) . . . . ?
C46 C45 C50 C49 1.6(10) . . . . ?
P3 C45 C50 C49 -174.8(6) . . . . ?
C57 P4 C51 C52 97.6(4) . . . . ?
C38 P4 C51 C52 -157.3(4) . . . . ?
Cu7 P4 C51 C52 -37.2(4) . . . . ?
C57 P4 C51 C56 -82.8(4) . . . . ?
C38 P4 C51 C56 22.3(5) . . . . ?
Cu7 P4 C51 C56 142.4(4) . . . . ?
C56 C51 C52 C53 -0.8(7) . . . . ?
P4 C51 C52 C53 178.8(4) . . . . ?
C51 C52 C53 C54 -1.2(9) . . . . ?
C52 C53 C54 C55 2.1(10) . . . . ?
C53 C54 C55 C56 -0.9(10) . . . . ?
C54 C55 C56 C51 -1.2(9) . . . . ?
C52 C51 C56 C55 2.0(8) . . . . ?
P4 C51 C56 C55 -177.5(4) . . . . ?
C51 P4 C57 C62 137.1(4) . . . . ?
C38 P4 C57 C62 30.0(4) . . . . ?
Cu7 P4 C57 C62 -93.3(4) . . . . ?
C51 P4 C57 C58 -46.8(4) . . . . ?
C38 P4 C57 C58 -153.9(3) . . . . ?
Cu7 P4 C57 C58 82.8(4) . . . . ?
C62 C57 C58 C59 1.0(6) . . . . ?
P4 C57 C58 C59 -175.2(3) . . . . ?
C57 C58 C59 C60 -1.4(7) . . . . ?
C58 C59 C60 C61 0.9(7) . . . . ?
C59 C60 C61 C62 0.0(7) . . . . ?
C58 C57 C62 C61 -0.2(7) . . . . ?
P4 C57 C62 C61 175.9(4) . . . . ?
C60 C61 C62 C57 -0.3(7) . . . . ?
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 0.500 0.500 602 186 ' '
