#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:23:47 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/20/7702040.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_7702040
loop_
_publ_author_name
'Heindl, Claudia'
'Peresypkina, Eugenia V.'
'Virovets, Alexander V.'
'Komarov, Vladislav Yu'
'Scheer, Manfred'
_publ_section_title
;
 1,2,4-Triphospholyl anions - versatile building blocks for the formation
 of 1D, 2D and 3D assemblies.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10245
_journal_page_last               10252
_journal_paper_doi               10.1039/c5dt01230a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H36 Cu7 I6 P6, C24 H48 K O6'
_chemical_formula_sum            'C44 H84 Cu7 I6 K O6 P6'
_chemical_formula_weight         2140.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.068(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0501(3)
_cell_length_b                   13.3882(3)
_cell_length_c                   29.8992(6)
_cell_measurement_reflns_used    20189
_cell_measurement_temperature    122.98(17)
_cell_measurement_theta_max      73.4570
_cell_measurement_theta_min      3.6160
_cell_volume                     7225.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      122.98(17)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34780
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.79
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    24.414
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.2349
_exptl_crystal_size_mid          0.2125
_exptl_crystal_size_min          0.0827
_refine_diff_density_max         3.034
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         13847
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[Σ²(FO²)+(0.1266P)²+287.7659P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3063
_reflns_number_gt                12857
_reflns_number_total             13847
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            c5dt01230a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702040
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I Uani 0.79251(7) 0.33773(9) 0.42127(4) 1.000 0.0484(4) d .
I2 I Uani 0.70809(7) 0.66127(9) 0.42126(4) 1.000 0.0483(4) d .
I3 I Uani 0.92638(6) 0.46838(9) 0.20250(4) 1.000 0.0445(3) d .
I4 I Uani 0.93183(16) 0.2613(2) 0.31379(11) 0.900 0.0454(7) d P
I5 I Uani 0.56828(7) 0.73757(9) 0.31272(4) 1.000 0.0481(4) d .
I6 I Uani 0.57354(6) 0.53036(9) 0.20240(4) 1.000 0.0445(3) d .
I4A I Uiso 0.9344(18) 0.262(3) 0.3033(9) 0.100 0.045(7) d P
Cu1 Cu Uani 0.82267(13) 0.46415(19) 0.25722(9) 1.000 0.0396(8) d .
Cu2 Cu Uani 0.83064(15) 0.38057(19) 0.33788(9) 1.000 0.0426(8) d .
Cu3 Cu Uani 0.75013(16) 0.4996(2) 0.38271(9) 1.000 0.0443(8) d .
Cu4 Cu Uani 0.66953(15) 0.61807(19) 0.33795(9) 1.000 0.0432(8) d .
Cu5 Cu Uani 0.67689(14) 0.53471(19) 0.25725(9) 1.000 0.0401(8) d .
Cu6 Cu Uani 1.01278(14) 0.81665(19) 0.26143(9) 1.000 0.0410(8) d .
Cu7 Cu Uani 0.51279(14) 0.68187(19) 0.23853(9) 1.000 0.0407(8) d .
P1 P Uani 0.9166(2) 0.7308(3) 0.28668(15) 1.000 0.0370(12) d .
P2 P Uani 0.7735(2) 0.6299(3) 0.27984(15) 1.000 0.0344(11) d .
P3 P Uani 0.8419(2) 0.5577(3) 0.32766(14) 1.000 0.0344(11) d .
P4 P Uani 0.4168(2) 0.7684(3) 0.21308(15) 1.000 0.0367(12) d .
P5 P Uani 0.7265(2) 0.3693(3) 0.27995(14) 1.000 0.0343(11) d .
P6 P Uani 0.6584(2) 0.4417(3) 0.32763(14) 1.000 0.0339(11) d .
C1 C Uani 0.8302(9) 0.7263(12) 0.2616(6) 1.000 0.037(5) d .
C2 C Uani 0.8077(10) 0.7965(14) 0.2242(6) 1.000 0.043(6) d .
C3 C Uani 0.7231(12) 0.8024(16) 0.2196(8) 1.000 0.060(8) d .
C4 C Uani 0.8370(17) 0.7522(19) 0.1802(7) 1.000 0.075(9) d .
C5 C Uani 0.8358(13) 0.9042(16) 0.2325(9) 1.000 0.068(9) d .
C6 C Uani 0.9188(9) 0.6345(12) 0.3258(6) 1.000 0.036(5) d .
C7 C Uani 0.9876(9) 0.6144(12) 0.3559(6) 1.000 0.037(5) d .
C8 C Uani 1.0410(11) 0.5442(19) 0.3298(9) 1.000 0.067(8) d .
C9 C Uani 1.0260(15) 0.7127(16) 0.3677(8) 1.000 0.071(9) d .
C10 C Uani 0.9641(14) 0.561(2) 0.3982(7) 1.000 0.069(8) d .
C11 C Uani 0.6685(9) 0.2740(13) 0.2623(5) 1.000 0.035(5) d .
C12 C Uani 0.6922(10) 0.2014(13) 0.2243(6) 1.000 0.041(5) d .
C13 C Uani 0.6647(13) 0.0977(16) 0.2320(9) 1.000 0.067(8) d .
C14 C Uani 0.6609(16) 0.243(2) 0.1807(7) 1.000 0.075(10) d .
C15 C Uani 0.7767(12) 0.1926(19) 0.2198(9) 1.000 0.068(8) d .
C16 C Uani 0.5800(9) 0.3646(11) 0.3259(6) 1.000 0.036(5) d .
C17 C Uani 0.5132(9) 0.3821(13) 0.3556(6) 1.000 0.040(5) d .
C18 C Uani 0.4597(13) 0.452(2) 0.3305(8) 1.000 0.069(9) d .
C19 C Uani 0.5367(13) 0.4377(19) 0.3985(7) 1.000 0.061(8) d .
C20 C Uani 0.4737(14) 0.2879(15) 0.3682(8) 1.000 0.066(8) d .
K1 K Uani 0.00000 0.00000 0.50000 1.000 0.057(2) d S
O1 O Uani 0.0297(13) 0.1803(18) 0.4701(8) 1.000 0.099(3) d U
O2 O Uani 0.1295(11) -0.0560(17) 0.4672(7) 1.000 0.087(3) d U
O3 O Uani 0.0793(11) 0.0478(15) 0.5733(6) 1.000 0.082(3) d U
C21 C Uani 0.064(3) 0.214(4) 0.4309(15) 1.000 0.128(3) d U
C22 C Uani 0.050(3) 0.320(4) 0.4289(15) 1.000 0.128(3) d U
C23 C Uani 0.029(3) 0.350(4) 0.4771(15) 1.000 0.128(3) d U
C24 C Uani 0.000(3) 0.260(3) 0.4929(16) 1.000 0.128(3) d U
C25 C Uani 0.1804(18) -0.119(3) 0.4906(11) 1.000 0.091(2) d U
C26 C Uani 0.2298(18) -0.157(3) 0.4609(10) 1.000 0.091(2) d U
C27 C Uani 0.1999(18) -0.136(3) 0.4126(11) 1.000 0.091(2) d U
C28 C Uani 0.1358(18) -0.070(3) 0.4205(11) 1.000 0.090(2) d U
C29 C Uani 0.0853(16) -0.027(2) 0.6088(9) 1.000 0.0740(17) d U
C30 C Uani 0.1305(15) 0.023(2) 0.6444(9) 1.000 0.0740(17) d U
C31 C Uani 0.1743(15) 0.102(2) 0.6177(9) 1.000 0.0740(17) d U
C32 C Uani 0.1418(15) 0.111(2) 0.5746(9) 1.000 0.0740(17) d U
K2 K Uani 0.50000 0.00000 0.50000 1.000 0.0577(19) d S
O4 O Uani 0.4690(13) -0.1787(19) 0.4699(8) 1.000 0.103(3) d U
O5 O Uani 0.5796(10) 0.0459(15) 0.4263(6) 1.000 0.0770(17) d U
O6 O Uani 0.3710(12) 0.0541(18) 0.4668(7) 1.000 0.0940(17) d U
C33 C Uani 0.465(3) -0.264(4) 0.5017(16) 1.000 0.137(5) d U
C34 C Uani 0.474(3) -0.345(4) 0.4768(15) 1.000 0.137(5) d U
C35 C Uani 0.455(2) -0.322(3) 0.4274(12) 1.000 0.103(3) d U
C36 C Uani 0.437(2) -0.213(3) 0.4291(12) 1.000 0.103(3) d U
C37 C Uani 0.5867(16) -0.027(2) 0.3911(9) 1.000 0.0770(17) d U
C38 C Uani 0.6315(16) 0.021(2) 0.3564(9) 1.000 0.0770(17) d U
C39 C Uani 0.6763(16) 0.100(2) 0.3808(9) 1.000 0.0770(17) d U
C40 C Uani 0.6409(16) 0.117(2) 0.4241(9) 1.000 0.0770(17) d U
C41 C Uani 0.3647(19) 0.068(3) 0.4206(11) 1.000 0.0940(17) d U
C42 C Uani 0.3017(19) 0.137(3) 0.4121(11) 1.000 0.0940(17) d U
C43 C Uani 0.2854(19) 0.190(3) 0.4566(11) 1.000 0.0940(17) d U
C44 C Uani 0.3192(19) 0.121(3) 0.4913(11) 1.000 0.0940(17) d U
H3A H Uiso 0.71060 0.84660 0.19540 1.000 0.0900 c R
H3B H Uiso 0.70210 0.82730 0.24690 1.000 0.0900 c R
H3C H Uiso 0.70370 0.73700 0.21350 1.000 0.0900 c R
H4A H Uiso 0.82350 0.79520 0.15580 1.000 0.1110 c R
H4B H Uiso 0.81580 0.68730 0.17560 1.000 0.1110 c R
H4C H Uiso 0.89000 0.74670 0.18170 1.000 0.1110 c R
H5A H Uiso 0.82110 0.94620 0.20800 1.000 0.1020 c R
H5B H Uiso 0.88890 0.90380 0.23480 1.000 0.1020 c R
H5C H Uiso 0.81490 0.92930 0.25980 1.000 0.1020 c R
H8A H Uiso 1.01580 0.48330 0.32250 1.000 0.1000 c R
H8B H Uiso 1.08350 0.52950 0.34800 1.000 0.1000 c R
H8C H Uiso 1.05680 0.57670 0.30280 1.000 0.1000 c R
H9A H Uiso 1.04040 0.74640 0.34070 1.000 0.1060 c R
H9B H Uiso 1.06920 0.69920 0.38550 1.000 0.1060 c R
H9C H Uiso 0.99260 0.75430 0.38430 1.000 0.1060 c R
H10A H Uiso 0.93950 0.49970 0.39050 1.000 0.1030 c R
H10B H Uiso 0.93100 0.60270 0.41490 1.000 0.1030 c R
H10C H Uiso 1.00710 0.54620 0.41600 1.000 0.1030 c R
H13A H Uiso 0.68470 0.07270 0.25960 1.000 0.1010 c R
H13B H Uiso 0.68030 0.05560 0.20780 1.000 0.1010 c R
H13C H Uiso 0.61160 0.09820 0.23360 1.000 0.1010 c R
H14A H Uiso 0.67890 0.30940 0.17620 1.000 0.1150 c R
H14B H Uiso 0.60780 0.24360 0.18230 1.000 0.1150 c R
H14C H Uiso 0.67630 0.20110 0.15630 1.000 0.1150 c R
H15A H Uiso 0.79750 0.25740 0.21430 1.000 0.1020 c R
H15B H Uiso 0.78850 0.14890 0.19530 1.000 0.1020 c R
H15C H Uiso 0.79710 0.16580 0.24690 1.000 0.1020 c R
H18A H Uiso 0.48500 0.51330 0.32310 1.000 0.1040 c R
H18B H Uiso 0.41800 0.46720 0.34930 1.000 0.1040 c R
H18C H Uiso 0.44290 0.42050 0.30360 1.000 0.1040 c R
H19A H Uiso 0.56140 0.49870 0.39060 1.000 0.0910 c R
H19B H Uiso 0.56970 0.39640 0.41560 1.000 0.0910 c R
H19C H Uiso 0.49360 0.45270 0.41610 1.000 0.0910 c R
H20A H Uiso 0.45870 0.25330 0.34160 1.000 0.0990 c R
H20B H Uiso 0.43080 0.30400 0.38570 1.000 0.0990 c R
H20C H Uiso 0.50630 0.24610 0.38530 1.000 0.0990 c R
H21A H Uiso 0.04420 0.18030 0.40480 1.000 0.1530 c R
H21B H Uiso 0.11740 0.20140 0.43210 1.000 0.1530 c R
H22A H Uiso 0.00910 0.33440 0.40850 1.000 0.1530 c R
H22B H Uiso 0.09320 0.35670 0.41900 1.000 0.1530 c R
H23A H Uiso 0.07190 0.37110 0.49410 1.000 0.1530 c R
H23B H Uiso -0.00810 0.40270 0.47750 1.000 0.1530 c R
H24A H Uiso 0.01160 0.25340 0.52450 1.000 0.1530 c R
H24B H Uiso -0.05310 0.26010 0.48950 1.000 0.1530 c R
H25A H Uiso 0.20610 -0.08120 0.51340 1.000 0.1090 c R
H25B H Uiso 0.15380 -0.17320 0.50500 1.000 0.1090 c R
H26A H Uiso 0.23580 -0.22790 0.46550 1.000 0.1090 c R
H26B H Uiso 0.27760 -0.12490 0.46480 1.000 0.1090 c R
H27A H Uiso 0.23700 -0.10350 0.39430 1.000 0.1090 c R
H27B H Uiso 0.18460 -0.19770 0.39810 1.000 0.1090 c R
H28A H Uiso 0.14330 -0.00610 0.40570 1.000 0.1090 c R
H28B H Uiso 0.09090 -0.09990 0.40870 1.000 0.1090 c R
H29A H Uiso 0.11000 -0.08710 0.59790 1.000 0.0890 c R
H29B H Uiso 0.03680 -0.04570 0.62000 1.000 0.0890 c R
H30A H Uiso 0.16360 -0.02410 0.65900 1.000 0.0890 c R
H30B H Uiso 0.09900 0.05370 0.66680 1.000 0.0890 c R
H31A H Uiso 0.17250 0.16600 0.63310 1.000 0.0890 c R
H31B H Uiso 0.22570 0.08220 0.61500 1.000 0.0890 c R
H32A H Uiso 0.12700 0.17990 0.56920 1.000 0.0890 c R
H32B H Uiso 0.17710 0.09200 0.55180 1.000 0.0890 c R
H33A H Uiso 0.50350 -0.25900 0.52420 1.000 0.1640 c R
H33B H Uiso 0.41720 -0.26580 0.51650 1.000 0.1640 c R
H34A H Uiso 0.44290 -0.39870 0.48770 1.000 0.1640 c R
H34B H Uiso 0.52550 -0.36740 0.47880 1.000 0.1640 c R
H35A H Uiso 0.49660 -0.33500 0.40780 1.000 0.1240 c R
H35B H Uiso 0.41250 -0.36040 0.41740 1.000 0.1240 c R
H36A H Uiso 0.45900 -0.17850 0.40380 1.000 0.1240 c R
H36B H Uiso 0.38420 -0.20240 0.42880 1.000 0.1240 c R
H37A H Uiso 0.53830 -0.04560 0.37940 1.000 0.0930 c R
H37B H Uiso 0.61100 -0.08710 0.40210 1.000 0.0930 c R
H38A H Uiso 0.60000 0.05060 0.33370 1.000 0.0930 c R
H38B H Uiso 0.66400 -0.02760 0.34220 1.000 0.0930 c R
H39A H Uiso 0.72700 0.07800 0.38500 1.000 0.0930 c R
H39B H Uiso 0.67690 0.16180 0.36370 1.000 0.0930 c R
H40A H Uiso 0.67570 0.10460 0.44830 1.000 0.0930 c R
H40B H Uiso 0.62270 0.18460 0.42640 1.000 0.0930 c R
H41A H Uiso 0.35610 0.00480 0.40590 1.000 0.1130 c R
H41B H Uiso 0.41010 0.09680 0.40890 1.000 0.1130 c R
H42A H Uiso 0.25860 0.09980 0.40220 1.000 0.1130 c R
H42B H Uiso 0.31460 0.18520 0.38920 1.000 0.1130 c R
H43A H Uiso 0.30840 0.25560 0.45740 1.000 0.1130 c R
H43B H Uiso 0.23250 0.19760 0.46120 1.000 0.1130 c R
H44A H Uiso 0.34570 0.15950 0.51380 1.000 0.1130 c R
H44B H Uiso 0.28090 0.08250 0.50610 1.000 0.1130 c R
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'
I I -0.3257 6.8362 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 ' 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'
P P 0.2955 0.4335 ' 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
Cu2 I1 Cu3 58.20(9) . . yes
Cu3 I2 Cu4 58.08(9) . . yes
Cu1 I3 Cu6 91.59(9) . 2_745 yes
Cu2 I4 Cu6 110.40(13) . 2_745 yes
Cu2 I4A Cu6 115.7(15) . 2_745 yes
Cu4 I5 Cu7 110.87(9) . . yes
Cu5 I6 Cu7 91.41(9) . . yes
I3 Cu1 P2 115.34(14) . . yes
I3 Cu1 P3 116.31(13) . . yes
I3 Cu1 P5 142.24(16) . . yes
P2 Cu1 P3 50.65(14) . . yes
P2 Cu1 P5 98.37(16) . . yes
P3 Cu1 P5 97.80(17) . . yes
I1 Cu2 I4 108.63(12) . . yes
I1 Cu2 I4A 114.8(7) . . yes
I1 Cu2 P3 110.84(14) . . yes
I1 Cu2 P5 115.64(14) . . yes
I4 Cu2 P3 121.73(15) . . yes
I4 Cu2 P5 107.45(15) . . yes
I4A Cu2 P3 118.7(8) . . yes
I4A Cu2 P5 102.6(6) . . yes
P3 Cu2 P5 91.97(16) . . yes
I1 Cu3 I2 126.68(11) . . yes
I1 Cu3 P3 111.47(14) . . yes
I1 Cu3 P6 103.55(14) . . yes
I2 Cu3 P3 103.48(14) . . yes
I2 Cu3 P6 111.55(14) . . yes
P3 Cu3 P6 96.02(16) . . yes
I2 Cu4 I5 109.24(10) . . yes
I2 Cu4 P2 115.59(14) . . yes
I2 Cu4 P6 111.04(14) . . yes
I5 Cu4 P2 106.65(13) . . yes
I5 Cu4 P6 121.54(14) . . yes
P2 Cu4 P6 92.01(16) . . yes
I6 Cu5 P2 142.05(16) . . yes
I6 Cu5 P5 115.47(14) . . yes
I6 Cu5 P6 116.68(13) . . yes
P2 Cu5 P5 98.23(16) . . yes
P2 Cu5 P6 97.74(17) . . yes
P5 Cu5 P6 50.66(14) . . yes
I3 Cu6 P1 127.36(16) 2_755 . yes
I4 Cu6 P1 117.01(17) 2_755 . yes
I4A Cu6 P1 116.9(9) 2_755 . yes
I3 Cu6 I4 115.60(12) 2_755 2_755 yes
I3 Cu6 I4A 115.8(9) 2_755 2_755 yes
I5 Cu7 I6 115.72(10) . . yes
I5 Cu7 P4 116.91(16) . . yes
I6 Cu7 P4 127.37(16) . . yes
O1 K1 O3 92.9(7) . 3_556 yes
O2 K1 O3 84.3(6) . . yes
O1 K1 O2 92.7(7) 3_556 . yes
O2 K1 O2 180.00 . 3_556 yes
O2 K1 O3 95.7(6) . 3_556 yes
O1 K1 O3 92.9(7) 3_556 . yes
O2 K1 O3 95.7(6) 3_556 . yes
O3 K1 O3 180.00 . 3_556 yes
O1 K1 O2 87.3(7) 3_556 3_556 yes
O1 K1 O3 87.1(7) 3_556 3_556 yes
O2 K1 O3 84.3(6) 3_556 3_556 yes
O1 K1 O1 180.00 . 3_556 yes
O1 K1 O2 87.3(7) . . yes
O1 K1 O3 87.1(7) . . yes
O1 K1 O2 92.7(7) . 3_556 yes
O5 K2 O5 180.00 . 3_656 yes
O5 K2 O6 95.8(6) . . yes
O4 K2 O5 87.6(7) 3_656 . yes
O5 K2 O6 95.8(6) 3_656 3_656 yes
O5 K2 O6 84.2(6) . 3_656 yes
O4 K2 O6 93.8(7) 3_656 . yes
O5 K2 O6 84.2(6) 3_656 . yes
O6 K2 O6 180.00 . 3_656 yes
O4 K2 O5 92.4(7) 3_656 3_656 yes
O4 K2 O6 86.2(7) 3_656 3_656 yes
O4 K2 O4 180.00 . 3_656 yes
O4 K2 O5 87.6(7) . 3_656 yes
O4 K2 O6 93.8(7) . 3_656 yes
O4 K2 O6 86.2(7) . . yes
O4 K2 O5 92.4(7) . . yes
Cu6 P1 C6 126.6(6) . . yes
Cu6 P1 C1 125.2(6) . . yes
C1 P1 C6 106.6(8) . . yes
Cu5 P2 C1 141.2(6) . . yes
Cu5 P2 P3 113.1(2) . . yes
Cu4 P2 C1 133.7(6) . . yes
Cu4 P2 Cu5 66.61(13) . . yes
P3 P2 C1 102.0(6) . . yes
Cu1 P2 Cu4 113.04(17) . . yes
Cu1 P2 Cu5 72.00(14) . . yes
Cu1 P2 P3 64.44(16) . . yes
Cu1 P2 C1 111.6(6) . . yes
Cu4 P2 P3 86.62(19) . . yes
Cu1 P3 Cu3 108.37(17) . . yes
Cu3 P3 C6 138.6(6) . . yes
Cu1 P3 P2 64.91(17) . . yes
Cu1 P3 C6 112.7(6) . . yes
Cu2 P3 Cu3 62.97(13) . . yes
Cu2 P3 P2 119.1(2) . . yes
Cu2 P3 C6 131.3(6) . . yes
Cu1 P3 Cu2 66.20(14) . . yes
Cu3 P3 P2 101.72(19) . . yes
P2 P3 C6 100.0(6) . . yes
Cu7 P4 C11 125.4(6) . 2_655 yes
Cu7 P4 C16 126.2(6) . 2_655 yes
C11 P4 C16 106.7(8) 2_655 2_655 yes
Cu1 P5 Cu2 66.79(13) . . yes
Cu2 P5 P6 86.78(19) . . yes
Cu1 P5 Cu5 72.12(14) . . yes
Cu2 P5 C11 133.9(6) . . yes
Cu5 P5 P6 64.31(16) . . yes
Cu2 P5 Cu5 113.38(17) . . yes
Cu1 P5 P6 113.1(2) . . yes
Cu1 P5 C11 142.0(6) . . yes
Cu5 P5 C11 110.9(6) . . yes
P6 P5 C11 101.0(6) . . yes
Cu5 P6 C16 112.5(6) . . yes
P5 P6 C16 100.4(6) . . yes
Cu4 P6 C16 130.8(5) . . yes
Cu5 P6 P5 65.03(17) . . yes
Cu3 P6 Cu4 62.98(13) . . yes
Cu3 P6 Cu5 108.68(17) . . yes
Cu3 P6 P5 101.78(19) . . yes
Cu3 P6 C16 138.5(6) . . yes
Cu4 P6 Cu5 66.43(14) . . yes
Cu4 P6 P5 119.4(2) . . yes
C21 O1 C24 110(3) . . yes
K1 O1 C24 118(2) . . yes
K1 O1 C21 132(3) . . yes
K1 O2 C25 123.6(17) . . yes
K1 O2 C28 118.4(17) . . yes
C25 O2 C28 111(2) . . yes
K1 O3 C32 126.1(15) . . yes
C29 O3 C32 109(2) . . yes
K1 O3 C29 117.8(15) . . yes
C33 O4 C36 106(3) . . yes
K2 O4 C36 133(2) . . yes
K2 O4 C33 120(2) . . yes
K2 O5 C37 119.3(15) . . yes
K2 O5 C40 126.0(14) . . yes
C37 O5 C40 109.9(19) . . yes
C41 O6 C44 111(2) . . yes
K2 O6 C41 118.7(19) . . yes
K2 O6 C44 122.4(17) . . yes
P2 C1 C2 122.4(12) . . yes
P1 C1 C2 122.6(12) . . yes
P1 C1 P2 114.9(10) . . yes
C4 C2 C5 112.6(18) . . no
C3 C2 C4 106.6(18) . . no
C1 C2 C4 107.5(16) . . no
C1 C2 C3 111.3(15) . . no
C3 C2 C5 107.0(16) . . no
C1 C2 C5 111.8(16) . . no
P1 C6 C7 122.3(12) . . yes
P3 C6 C7 121.3(12) . . yes
P1 C6 P3 116.4(10) . . yes
C6 C7 C8 108.0(15) . . no
C6 C7 C9 110.2(15) . . no
C8 C7 C10 107.9(17) . . no
C6 C7 C10 109.9(15) . . no
C8 C7 C9 110.8(16) . . no
C9 C7 C10 110.0(17) . . no
P4 C11 P5 116.5(9) 2_645 . yes
P4 C11 C12 122.4(12) 2_645 . yes
P5 C11 C12 121.1(12) . . yes
C13 C12 C15 105.8(17) . . no
C11 C12 C15 112.7(16) . . no
C11 C12 C14 107.1(16) . . no
C11 C12 C13 112.1(16) . . no
C14 C12 C15 108.7(18) . . no
C13 C12 C14 110.4(18) . . no
P4 C16 P6 115.4(10) 2_645 . yes
P6 C16 C17 122.3(12) . . yes
P4 C16 C17 122.3(12) 2_645 . yes
C16 C17 C19 110.1(15) . . no
C19 C17 C20 109.1(17) . . no
C18 C17 C20 109.6(17) . . no
C16 C17 C20 113.4(15) . . no
C16 C17 C18 107.9(15) . . no
C18 C17 C19 106.5(17) . . no
C2 C3 H3B 110.00 . . no
H3B C3 H3C 109.00 . . no
H3A C3 H3C 109.00 . . no
H3A C3 H3B 109.00 . . no
C2 C3 H3C 109.00 . . no
C2 C3 H3A 109.00 . . no
C2 C4 H4B 110.00 . . no
C2 C4 H4C 109.00 . . no
C2 C4 H4A 109.00 . . no
H4B C4 H4C 110.00 . . no
H4A C4 H4B 109.00 . . no
H4A C4 H4C 109.00 . . no
H5B C5 H5C 110.00 . . no
C2 C5 H5A 109.00 . . no
C2 C5 H5B 109.00 . . no
H5A C5 H5C 110.00 . . no
H5A C5 H5B 109.00 . . no
C2 C5 H5C 109.00 . . no
C7 C8 H8A 109.00 . . no
C7 C8 H8B 110.00 . . no
H8A C8 H8B 109.00 . . no
H8A C8 H8C 110.00 . . no
C7 C8 H8C 109.00 . . no
H8B C8 H8C 109.00 . . no
C7 C9 H9C 110.00 . . no
C7 C9 H9A 109.00 . . no
C7 C9 H9B 109.00 . . no
H9B C9 H9C 109.00 . . no
H9A C9 H9B 109.00 . . no
H9A C9 H9C 109.00 . . no
H10B C10 H10C 110.00 . . no
H10A C10 H10B 110.00 . . no
C7 C10 H10C 109.00 . . no
C7 C10 H10B 110.00 . . no
H10A C10 H10C 109.00 . . no
C7 C10 H10A 109.00 . . no
C12 C13 H13B 109.00 . . no
C12 C13 H13C 109.00 . . no
H13A C13 H13B 109.00 . . no
H13A C13 H13C 110.00 . . no
H13B C13 H13C 110.00 . . no
C12 C13 H13A 109.00 . . no
C12 C14 H14A 110.00 . . no
C12 C14 H14B 109.00 . . no
H14A C14 H14C 110.00 . . no
H14A C14 H14B 110.00 . . no
H14B C14 H14C 109.00 . . no
C12 C14 H14C 109.00 . . no
C12 C15 H15B 110.00 . . no
H15A C15 H15C 109.00 . . no
C12 C15 H15A 110.00 . . no
H15A C15 H15B 109.00 . . no
H15B C15 H15C 109.00 . . no
C12 C15 H15C 110.00 . . no
C17 C18 H18A 109.00 . . no
C17 C18 H18B 110.00 . . no
H18A C18 H18B 109.00 . . no
H18A C18 H18C 109.00 . . no
C17 C18 H18C 110.00 . . no
H18B C18 H18C 110.00 . . no
C17 C19 H19C 110.00 . . no
H19A C19 H19C 109.00 . . no
H19A C19 H19B 109.00 . . no
C17 C19 H19B 110.00 . . no
H19B C19 H19C 109.00 . . no
C17 C19 H19A 109.00 . . no
C17 C20 H20C 109.00 . . no
H20B C20 H20C 110.00 . . no
H20A C20 H20B 109.00 . . no
H20A C20 H20C 109.00 . . no
C17 C20 H20B 109.00 . . no
C17 C20 H20A 109.00 . . no
O1 C21 C22 106(4) . . yes
C21 C22 C23 105(4) . . no
C22 C23 C24 101(4) . . no
O1 C24 C23 111(4) . . yes
O2 C25 C26 109(3) . . yes
C25 C26 C27 108(3) . . no
C26 C27 C28 103(3) . . no
O2 C28 C27 108(3) . . yes
O3 C29 C30 104(2) . . yes
C29 C30 C31 103(2) . . no
C30 C31 C32 108(2) . . no
O3 C32 C31 108(2) . . yes
H21A C21 H21B 108.00 . . no
O1 C21 H21A 111.00 . . no
O1 C21 H21B 110.00 . . no
C22 C21 H21A 111.00 . . no
C22 C21 H21B 110.00 . . no
C21 C22 H22A 111.00 . . no
C21 C22 H22B 112.00 . . no
C23 C22 H22A 110.00 . . no
C23 C22 H22B 111.00 . . no
H22A C22 H22B 109.00 . . no
C22 C23 H23A 112.00 . . no
C22 C23 H23B 112.00 . . no
H23A C23 H23B 109.00 . . no
C24 C23 H23A 112.00 . . no
C24 C23 H23B 111.00 . . no
H24A C24 H24B 108.00 . . no
O1 C24 H24A 109.00 . . no
O1 C24 H24B 110.00 . . no
C23 C24 H24A 109.00 . . no
C23 C24 H24B 110.00 . . no
C26 C25 H25A 110.00 . . no
C26 C25 H25B 110.00 . . no
H25A C25 H25B 108.00 . . no
O2 C25 H25B 110.00 . . no
O2 C25 H25A 110.00 . . no
C25 C26 H26A 110.00 . . no
C27 C26 H26B 110.00 . . no
C25 C26 H26B 110.00 . . no
C27 C26 H26A 110.00 . . no
H26A C26 H26B 109.00 . . no
C26 C27 H27A 111.00 . . no
C26 C27 H27B 111.00 . . no
C28 C27 H27A 111.00 . . no
C28 C27 H27B 111.00 . . no
H27A C27 H27B 109.00 . . no
O2 C28 H28A 110.00 . . no
C27 C28 H28A 110.00 . . no
C27 C28 H28B 110.00 . . no
H28A C28 H28B 108.00 . . no
O2 C28 H28B 110.00 . . no
O3 C29 H29A 111.00 . . no
C30 C29 H29A 111.00 . . no
C30 C29 H29B 111.00 . . no
O3 C29 H29B 111.00 . . no
H29A C29 H29B 108.00 . . no
C29 C30 H30A 111.00 . . no
C29 C30 H30B 111.00 . . no
C31 C30 H30A 111.00 . . no
C31 C30 H30B 112.00 . . no
H30A C30 H30B 109.00 . . no
C30 C31 H31A 110.00 . . no
C32 C31 H31B 110.00 . . no
H31A C31 H31B 108.00 . . no
C32 C31 H31A 110.00 . . no
C30 C31 H31B 110.00 . . no
O3 C32 H32B 110.00 . . no
O3 C32 H32A 110.00 . . no
H32A C32 H32B 108.00 . . no
C31 C32 H32A 110.00 . . no
C31 C32 H32B 110.00 . . no
O4 C33 C34 105(4) . . yes
C33 C34 C35 110(4) . . no
C34 C35 C36 102(3) . . no
O4 C36 C35 105(3) . . yes
O5 C37 C38 106(2) . . yes
C37 C38 C39 105(2) . . no
C38 C39 C40 108(2) . . no
O5 C40 C39 106(2) . . yes
O6 C41 C42 108(3) . . yes
C41 C42 C43 107(3) . . no
C42 C43 C44 104(3) . . no
O6 C44 C43 106(3) . . yes
O4 C33 H33A 111.00 . . no
O4 C33 H33B 111.00 . . no
C34 C33 H33A 111.00 . . no
C34 C33 H33B 110.00 . . no
H33A C33 H33B 109.00 . . no
C33 C34 H34A 110.00 . . no
C33 C34 H34B 109.00 . . no
C35 C34 H34A 110.00 . . no
C35 C34 H34B 109.00 . . no
H34A C34 H34B 108.00 . . no
C34 C35 H35A 112.00 . . no
C34 C35 H35B 111.00 . . no
C36 C35 H35A 111.00 . . no
C36 C35 H35B 111.00 . . no
H35A C35 H35B 109.00 . . no
O4 C36 H36A 110.00 . . no
O4 C36 H36B 111.00 . . no
C35 C36 H36A 110.00 . . no
C35 C36 H36B 111.00 . . no
H36A C36 H36B 109.00 . . no
O5 C37 H37A 111.00 . . no
O5 C37 H37B 111.00 . . no
C38 C37 H37A 111.00 . . no
C38 C37 H37B 111.00 . . no
H37A C37 H37B 108.00 . . no
C37 C38 H38A 111.00 . . no
C37 C38 H38B 110.00 . . no
C39 C38 H38A 111.00 . . no
C39 C38 H38B 111.00 . . no
H38A C38 H38B 109.00 . . no
C38 C39 H39A 111.00 . . no
C38 C39 H39B 110.00 . . no
C40 C39 H39A 110.00 . . no
C40 C39 H39B 110.00 . . no
H39A C39 H39B 108.00 . . no
O5 C40 H40A 110.00 . . no
O5 C40 H40B 110.00 . . no
C39 C40 H40A 110.00 . . no
C39 C40 H40B 111.00 . . no
H40A C40 H40B 109.00 . . no
O6 C41 H41A 110.00 . . no
O6 C41 H41B 110.00 . . no
C42 C41 H41A 110.00 . . no
C42 C41 H41B 110.00 . . no
H41A C41 H41B 109.00 . . no
C41 C42 H42A 110.00 . . no
C41 C42 H42B 110.00 . . no
C43 C42 H42A 110.00 . . no
C43 C42 H42B 111.00 . . no
H42A C42 H42B 109.00 . . no
C42 C43 H43A 111.00 . . no
C42 C43 H43B 111.00 . . no
C44 C43 H43A 111.00 . . no
C44 C43 H43B 111.00 . . no
H43A C43 H43B 109.00 . . no
O6 C44 H44A 111.00 . . no
O6 C44 H44B 111.00 . . no
C43 C44 H44A 110.00 . . no
C43 C44 H44B 110.00 . . no
H44A C44 H44B 108.00 . . no
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
I1 Cu2 2.650(3) . yes
I1 Cu3 2.571(3) . yes
I2 Cu3 2.567(3) . yes
I2 Cu4 2.649(3) . yes
I3 Cu1 2.488(3) . yes
I3 Cu6 2.548(3) 2_745 yes
I4 Cu2 2.531(4) . yes
I4 Cu6 2.571(4) 2_745 yes
I4A Cu2 2.67(3) . yes
I4A Cu6 2.28(3) 2_745 yes
I5 Cu4 2.543(3) . yes
I5 Cu7 2.545(3) . yes
I6 Cu7 2.547(3) . yes
I6 Cu5 2.483(3) . yes
Cu1 P2 2.484(5) . yes
Cu1 P3 2.475(5) . yes
Cu1 P5 2.256(5) . yes
Cu2 P3 2.400(5) . yes
Cu2 P5 2.559(5) . yes
Cu3 P3 2.463(5) . yes
Cu3 P6 2.459(5) . yes
Cu4 P2 2.564(5) . yes
Cu4 P6 2.390(5) . yes
Cu5 P2 2.262(5) . yes
Cu5 P5 2.483(5) . yes
Cu5 P6 2.468(5) . yes
Cu6 P1 2.215(5) . yes
Cu7 P4 2.218(5) . yes
K1 O2 2.64(2) . yes
K1 O3 2.693(19) . yes
K1 O1 2.63(2) 3_556 yes
K1 O2 2.64(2) 3_556 yes
K1 O3 2.693(19) 3_556 yes
K1 O1 2.63(2) . yes
K2 O6 2.63(2) . yes
K2 O5 2.703(18) . yes
K2 O6 2.63(2) 3_656 yes
K2 O4 2.62(3) . yes
K2 O5 2.703(18) 3_656 yes
K2 O4 2.62(3) 3_656 yes
P1 C1 1.731(17) . yes
P1 C6 1.741(17) . yes
P2 P3 2.121(6) . yes
P2 C1 1.736(17) . yes
P3 C6 1.728(17) . yes
P4 C11 1.709(16) 2_655 yes
P4 C16 1.738(17) 2_655 yes
P5 C11 1.732(17) . yes
P5 P6 2.118(6) . yes
P6 C16 1.752(16) . yes
O1 C21 1.40(5) . yes
O1 C24 1.38(5) . yes
O2 C28 1.41(4) . yes
O2 C25 1.43(4) . yes
O3 C32 1.41(3) . yes
O3 C29 1.46(3) . yes
O4 C33 1.49(6) . yes
O4 C36 1.43(4) . yes
O5 C37 1.44(3) . yes
O5 C40 1.46(3) . yes
O6 C41 1.40(4) . yes
O6 C44 1.49(4) . yes
C1 C2 1.52(3) . no
C2 C3 1.54(3) . no
C2 C4 1.54(3) . no
C2 C5 1.55(3) . no
C6 C7 1.56(2) . no
C7 C10 1.51(3) . no
C7 C9 1.53(3) . no
C7 C8 1.56(3) . no
C11 C12 1.56(2) . no
C12 C15 1.54(3) . no
C12 C14 1.53(3) . no
C12 C13 1.49(3) . no
C16 C17 1.52(2) . no
C17 C19 1.54(3) . no
C17 C18 1.54(3) . no
C17 C20 1.50(3) . no
C3 H3B 0.9600 . no
C3 H3C 0.9600 . no
C3 H3A 0.9600 . no
C4 H4C 0.9600 . no
C4 H4A 0.9600 . no
C4 H4B 0.9600 . no
C5 H5B 0.9600 . no
C5 H5C 0.9600 . no
C5 H5A 0.9600 . no
C8 H8B 0.9600 . no
C8 H8C 0.9600 . no
C8 H8A 0.9600 . no
C9 H9C 0.9600 . no
C9 H9A 0.9600 . no
C9 H9B 0.9600 . no
C10 H10B 0.9600 . no
C10 H10C 0.9600 . no
C10 H10A 0.9600 . no
C13 H13A 0.9600 . no
C13 H13C 0.9600 . no
C13 H13B 0.9600 . no
C14 H14B 0.9600 . no
C14 H14C 0.9600 . no
C14 H14A 0.9600 . no
C15 H15B 0.9600 . no
C15 H15A 0.9600 . no
C15 H15C 0.9600 . no
C18 H18B 0.9600 . no
C18 H18A 0.9700 . no
C18 H18C 0.9600 . no
C19 H19A 0.9600 . no
C19 H19B 0.9600 . no
C19 H19C 0.9600 . no
C20 H20B 0.9600 . no
C20 H20A 0.9600 . no
C20 H20C 0.9600 . no
C21 C22 1.44(8) . no
C22 C23 1.54(7) . no
C23 C24 1.40(7) . no
C25 C26 1.36(5) . no
C26 C27 1.57(5) . no
C27 C28 1.48(5) . no
C29 C30 1.50(4) . no
C30 C31 1.54(4) . no
C31 C32 1.42(4) . no
C21 H21A 0.9700 . no
C21 H21B 0.9800 . no
C22 H22B 0.9700 . no
C22 H22A 0.9800 . no
C23 H23A 0.9700 . no
C23 H23B 0.9700 . no
C24 H24B 0.9600 . no
C24 H24A 0.9700 . no
C25 H25A 0.9700 . no
C25 H25B 0.9700 . no
C26 H26A 0.9700 . no
C26 H26B 0.9700 . no
C27 H27B 0.9700 . no
C27 H27A 0.9700 . no
C28 H28A 0.9700 . no
C28 H28B 0.9700 . no
C29 H29A 0.9800 . no
C29 H29B 0.9700 . no
C30 H30A 0.9700 . no
C30 H30B 0.9700 . no
C31 H31A 0.9700 . no
C31 H31B 0.9700 . no
C32 H32B 0.9700 . no
C32 H32A 0.9700 . no
C33 C34 1.33(7) . no
C34 C35 1.55(6) . no
C35 C36 1.50(6) . no
C37 C38 1.47(4) . no
C38 C39 1.52(4) . no
C39 C40 1.46(4) . no
C41 C42 1.49(5) . no
C42 C43 1.54(5) . no
C43 C44 1.52(5) . no
C33 H33A 0.9700 . no
C33 H33B 0.9700 . no
C34 H34A 0.9700 . no
C34 H34B 0.9800 . no
C35 H35A 0.9700 . no
C35 H35B 0.9700 . no
C36 H36A 0.9700 . no
C36 H36B 0.9600 . no
C37 H37A 0.9700 . no
C37 H37B 0.9700 . no
C38 H38A 0.9700 . no
C38 H38B 0.9700 . no
C39 H39A 0.9700 . no
C39 H39B 0.9700 . no
C40 H40A 0.9700 . no
C40 H40B 0.9700 . no
C41 H41A 0.9700 . no
C41 H41B 0.9700 . no
C42 H42A 0.9700 . no
C42 H42B 0.9700 . no
C43 H43A 0.9700 . no
C43 H43B 0.9700 . no
C44 H44A 0.9700 . no
C44 H44B 0.9700 . no
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
_geom_hbond_publ_flag
C5 H5B P1 0.9600 2.8300 3.18(2) 103.00 . yes
C9 H9A P1 0.9600 2.7600 3.13(3) 104.00 . yes
C13 H13C P4 0.9600 2.8300 3.18(2) 102.00 2_645 yes
C20 H20A P4 0.9600 2.7900 3.15(2) 103.00 2_645 yes
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_4
_geom_torsion_publ_flag
Cu3 I1 Cu2 I4 167.70(15) . . . no
Cu3 I1 Cu2 P3 31.47(14) . . . no
Cu2 I1 Cu3 I2 -157.97(18) . . . no
Cu2 I1 Cu3 P3 -30.72(14) . . . no
Cu3 I1 Cu2 P5 -71.45(15) . . . no
Cu2 I1 Cu3 P6 71.45(14) . . . no
Cu3 I2 Cu4 I5 168.09(14) . . . no
Cu4 I2 Cu3 P3 71.64(14) . . . no
Cu3 I2 Cu4 P2 -71.67(15) . . . no
Cu3 I2 Cu4 P6 31.38(14) . . . no
Cu4 I2 Cu3 P6 -30.52(14) . . . no
Cu4 I2 Cu3 I1 -157.98(18) . . . no
Cu6 I3 Cu1 P2 144.88(15) 2_745 . . no
Cu6 I3 Cu1 P3 88.15(15) 2_745 . . no
Cu6 I3 Cu1 P5 -64.2(3) 2_745 . . no
Cu1 I3 Cu6 P1 171.55(19) 2_755 2_755 . no
Cu6 I4 Cu2 I1 -170.33(12) 2_745 . . no
Cu6 I4 Cu2 P3 -39.8(2) 2_745 . . no
Cu6 I4 Cu2 P5 63.89(18) 2_745 . . no
Cu2 I4 Cu6 P1 175.04(17) 2_755 2_755 . no
Cu7 I5 Cu4 P2 64.38(15) . . . no
Cu7 I5 Cu4 P6 -38.71(19) . . . no
Cu7 I5 Cu4 I2 -170.04(10) . . . no
Cu4 I5 Cu7 I6 -4.22(14) . . . no
Cu4 I5 Cu7 P4 174.98(16) . . . no
Cu7 I6 Cu5 P5 144.97(15) . . . no
Cu7 I6 Cu5 P6 88.10(16) . . . no
Cu7 I6 Cu5 P2 -64.7(3) . . . no
Cu5 I6 Cu7 I5 -9.62(12) . . . no
Cu5 I6 Cu7 P4 171.27(19) . . . no
P2 Cu1 P3 C6 -90.7(6) . . . no
P5 Cu1 P3 C6 174.8(6) . . . no
I3 Cu1 P5 Cu5 -122.6(2) . . . no
P2 Cu1 P5 Cu5 31.07(15) . . . no
I3 Cu1 P2 Cu4 -178.30(14) . . . no
P3 Cu1 P2 Cu4 -74.1(2) . . . no
P5 Cu1 P2 Cu4 19.2(2) . . . no
I3 Cu1 P2 Cu5 127.98(15) . . . no
P3 Cu1 P2 Cu5 -127.8(2) . . . no
P5 Cu1 P2 Cu5 -34.53(17) . . . no
I3 Cu1 P2 P3 -104.24(17) . . . no
P5 Cu1 P2 P3 93.26(19) . . . no
I3 Cu1 P2 C1 -10.9(7) . . . no
P3 Cu1 P2 C1 93.4(7) . . . no
P5 Cu1 P2 C1 -173.4(7) . . . no
I3 Cu1 P5 Cu2 111.1(2) . . . no
P2 Cu1 P5 Cu2 -95.22(15) . . . no
P3 Cu1 P5 Cu2 -44.03(14) . . . no
P5 Cu1 P3 Cu2 48.12(15) . . . no
I3 Cu1 P3 Cu3 -163.13(13) . . . no
P3 Cu1 P5 Cu5 82.26(15) . . . no
I3 Cu1 P5 P6 -173.3(2) . . . no
P2 Cu1 P5 P6 -19.7(3) . . . no
I3 Cu1 P3 Cu2 -115.19(14) . . . no
P2 Cu1 P3 Cu2 142.58(19) . . . no
I3 Cu1 P3 C6 11.5(6) . . . no
P2 Cu1 P5 C11 132.3(10) . . . no
P2 Cu1 P3 Cu3 94.6(2) . . . no
P5 Cu1 P3 Cu3 0.2(2) . . . no
I3 Cu1 P3 P2 102.24(17) . . . no
P5 Cu1 P3 P2 -94.45(18) . . . no
I3 Cu1 P5 C11 -21.4(10) . . . no
P3 Cu1 P5 C11 -176.5(10) . . . no
P3 Cu1 P5 P6 31.5(2) . . . no
I4 Cu2 P5 Cu5 -135.63(17) . . . no
P3 Cu2 P5 P6 -71.58(19) . . . no
I4 Cu2 P5 C11 62.0(8) . . . no
P3 Cu2 P5 C11 -173.8(8) . . . no
I1 Cu2 P5 C11 -59.5(8) . . . no
I4 Cu2 P5 P6 164.20(17) . . . no
I1 Cu2 P3 Cu1 -159.05(13) . . . no
I4 Cu2 P3 Cu1 71.37(17) . . . no
I1 Cu2 P5 Cu1 159.57(14) . . . no
I4 Cu2 P5 Cu1 -78.94(15) . . . no
P3 Cu2 P5 Cu1 45.28(15) . . . no
I1 Cu2 P5 Cu5 102.89(18) . . . no
P3 Cu2 P5 Cu5 -11.4(2) . . . no
I1 Cu2 P5 P6 42.7(2) . . . no
P5 Cu2 P3 Cu3 87.12(14) . . . no
I1 Cu2 P3 P2 -120.0(2) . . . no
I4 Cu2 P3 P2 110.4(2) . . . no
P5 Cu2 P3 P2 -1.5(3) . . . no
P5 Cu2 P3 Cu1 -40.60(13) . . . no
I1 Cu2 P3 Cu3 -31.33(13) . . . no
I4 Cu2 P3 Cu3 -160.92(18) . . . no
P5 Cu2 P3 C6 -140.6(8) . . . no
I1 Cu2 P3 C6 101.0(8) . . . no
I4 Cu2 P3 C6 -28.6(9) . . . no
I2 Cu3 P6 Cu4 32.44(14) . . . no
P3 Cu3 P6 Cu4 -74.64(15) . . . no
I1 Cu3 P6 Cu5 -138.73(15) . . . no
I2 Cu3 P6 Cu5 82.18(18) . . . no
I1 Cu3 P6 Cu4 171.53(14) . . . no
P3 Cu3 P6 P5 42.5(2) . . . no
P6 Cu3 P3 Cu1 -24.9(2) . . . no
I1 Cu3 P3 Cu2 32.56(14) . . . no
I2 Cu3 P3 Cu2 171.53(14) . . . no
P3 Cu3 P6 Cu5 -24.9(2) . . . no
I1 Cu3 P6 P5 -71.4(2) . . . no
I2 Cu3 P6 P5 149.56(17) . . . no
I1 Cu3 P3 Cu1 82.26(18) . . . no
I1 Cu3 P6 C16 49.5(8) . . . no
I2 Cu3 P6 C16 -89.6(8) . . . no
P3 Cu3 P6 C16 163.3(8) . . . no
P6 Cu3 P3 C6 162.6(9) . . . no
P6 Cu3 P3 Cu2 -74.57(15) . . . no
I2 Cu3 P3 Cu1 -138.77(14) . . . no
I2 Cu3 P3 P2 -71.6(2) . . . no
P6 Cu3 P3 P2 42.3(2) . . . no
I1 Cu3 P3 C6 -90.3(9) . . . no
I2 Cu3 P3 C6 48.7(9) . . . no
I1 Cu3 P3 P2 149.46(17) . . . no
I2 Cu4 P6 Cu3 -31.20(13) . . . no
I5 Cu4 P6 Cu3 -161.77(16) . . . no
I2 Cu4 P6 Cu5 -159.13(14) . . . no
I2 Cu4 P2 Cu1 103.12(18) . . . no
I5 Cu4 P6 Cu5 70.30(16) . . . no
P2 Cu4 P6 Cu5 -40.67(13) . . . no
I2 Cu4 P6 P5 -119.8(2) . . . no
I5 Cu4 P2 C1 61.0(8) . . . no
P6 Cu4 P2 C1 -175.1(8) . . . no
I5 Cu4 P6 P5 109.6(2) . . . no
P2 Cu4 P6 P5 -1.4(3) . . . no
P2 Cu4 P6 Cu3 87.26(15) . . . no
I5 Cu4 P6 C16 -29.7(9) . . . no
P2 Cu4 P6 C16 -140.7(8) . . . no
I5 Cu4 P2 P3 164.41(16) . . . no
I5 Cu4 P2 Cu1 -135.24(16) . . . no
I2 Cu4 P2 C1 -60.6(8) . . . no
P6 Cu4 P2 Cu1 -11.4(2) . . . no
I2 Cu4 P6 C16 100.9(8) . . . no
I5 Cu4 P2 Cu5 -78.60(14) . . . no
P6 Cu4 P2 Cu5 45.24(15) . . . no
I2 Cu4 P2 P3 42.8(2) . . . no
P6 Cu4 P2 P3 -71.75(19) . . . no
I2 Cu4 P2 Cu5 159.77(14) . . . no
I6 Cu5 P2 Cu1 -122.2(2) . . . no
P5 Cu5 P2 Cu1 30.99(15) . . . no
P6 Cu5 P5 C11 92.5(6) . . . no
P2 Cu5 P5 C11 -174.2(6) . . . no
P5 Cu5 P2 Cu4 -95.09(15) . . . no
I6 Cu5 P6 C16 10.9(6) . . . no
P6 Cu5 P2 Cu4 -43.90(14) . . . no
I6 Cu5 P6 Cu4 -115.38(15) . . . no
P2 Cu5 P6 Cu4 48.15(15) . . . no
P5 Cu5 P6 Cu4 142.48(19) . . . no
I6 Cu5 P6 P5 102.14(17) . . . no
P2 Cu5 P6 P5 -94.33(19) . . . no
I6 Cu5 P6 Cu3 -163.25(14) . . . no
P2 Cu5 P6 Cu3 0.3(2) . . . no
P5 Cu5 P6 Cu3 94.6(2) . . . no
P2 Cu5 P5 Cu2 19.3(2) . . . no
P6 Cu5 P5 Cu2 -74.0(2) . . . no
I6 Cu5 P5 P6 -104.64(18) . . . no
P2 Cu5 P5 P6 93.28(19) . . . no
I6 Cu5 P5 C11 -12.1(6) . . . no
I6 Cu5 P2 Cu4 111.8(2) . . . no
P6 Cu5 P2 C1 -175.5(9) . . . no
P2 Cu5 P6 C16 174.4(6) . . . no
I6 Cu5 P2 P3 -173.0(2) . . . no
P5 Cu5 P2 P3 -19.8(3) . . . no
P6 Cu5 P2 P3 31.4(3) . . . no
I6 Cu5 P2 C1 -19.9(10) . . . no
P5 Cu5 P2 C1 133.3(9) . . . no
P6 Cu5 P2 Cu1 82.18(15) . . . no
P6 Cu5 P5 Cu1 -127.8(2) . . . no
I6 Cu5 P5 Cu2 -178.62(14) . . . no
P5 Cu5 P6 C16 -91.3(6) . . . no
I6 Cu5 P5 Cu1 127.57(15) . . . no
P2 Cu5 P5 Cu1 -34.51(17) . . . no
I4 Cu6 P1 C6 97.6(8) 2_755 . . no
I3 Cu6 P1 C1 112.5(7) 2_755 . . no
I3 Cu6 P1 C6 -84.2(8) 2_755 . . no
I4 Cu6 P1 C1 -65.7(7) 2_755 . . no
I6 Cu7 P4 C11 113.2(7) . . 2_655 no
I5 Cu7 P4 C16 96.9(7) . . 2_655 no
I6 Cu7 P4 C16 -84.0(7) . . 2_655 no
I5 Cu7 P4 C11 -65.9(7) . . 2_655 no
O1 K1 O3 C32 146.8(19) 3_556 . . no
O2 K1 O3 C32 54.4(19) . . . no
O1 K1 O2 C28 -76(2) . . . no
O1 K1 O3 C32 -33.2(19) . . . no
O1 K1 O2 C28 104(2) 3_556 . . no
O3 K1 O2 C28 16(2) 3_556 . . no
O1 K1 O3 C29 178.7(17) . . . no
O2 K1 O3 C29 -93.7(17) . . . no
O1 K1 O3 C29 -1.3(17) 3_556 . . no
O2 K1 O3 C29 86.3(17) 3_556 . . no
O3 K1 O2 C28 -164(2) . . . no
O3 K1 O1 C24 -66(3) . . . no
O2 K1 O1 C24 30(3) 3_556 . . no
O3 K1 O1 C24 114(3) 3_556 . . no
O1 K1 O2 C25 136(2) . . . no
O3 K1 O2 C25 49(2) . . . no
O1 K1 O2 C25 -44(2) 3_556 . . no
O3 K1 O2 C25 -131(2) 3_556 . . no
O3 K1 O1 C21 123(3) . . . no
O2 K1 O1 C21 -142(3) 3_556 . . no
O3 K1 O1 C21 -57(3) 3_556 . . no
O2 K1 O1 C24 -151(3) . . . no
O2 K1 O3 C32 -125.6(19) 3_556 . . no
O2 K1 O1 C21 39(3) . . . no
O5 K2 O4 C36 -54(3) . . . no
O6 K2 O4 C33 59(3) 3_656 . . no
O5 K2 O4 C33 144(3) . . . no
O6 K2 O4 C33 -121(3) . . . no
O6 K2 O4 C36 42(3) . . . no
O4 K2 O5 C40 -152.6(19) . . . no
O6 K2 O5 C40 121.0(19) . . . no
O5 K2 O4 C33 -36(3) 3_656 . . no
O4 K2 O6 C44 -43(2) 3_656 . . no
O5 K2 O4 C36 126(3) 3_656 . . no
O4 K2 O5 C40 27.4(19) 3_656 . . no
O6 K2 O5 C40 -59.0(19) 3_656 . . no
O4 K2 O6 C41 -77(2) . . . no
O5 K2 O6 C41 15(2) . . . no
O4 K2 O6 C41 103(2) 3_656 . . no
O4 K2 O5 C37 0.3(18) . . . no
O6 K2 O5 C37 93.9(17) 3_656 . . no
O6 K2 O4 C36 -138(3) 3_656 . . no
O4 K2 O5 C37 -179.7(18) 3_656 . . no
O5 K2 O6 C41 -165(2) 3_656 . . no
O5 K2 O6 C44 50(2) 3_656 . . no
O5 K2 O6 C44 -131(2) . . . no
O6 K2 O5 C37 -86.1(17) . . . no
O4 K2 O6 C44 138(2) . . . no
C1 P1 C6 P3 3.8(13) . . . no
C6 P1 C1 C2 -177.8(14) . . . no
C6 P1 C1 P2 -2.0(12) . . . no
Cu6 P1 C6 P3 -162.1(6) . . . no
Cu6 P1 C1 C2 -11.7(17) . . . no
Cu6 P1 C1 P2 164.1(6) . . . no
Cu6 P1 C6 C7 14.8(17) . . . no
C1 P1 C6 C7 -179.4(13) . . . no
Cu1 P2 P3 Cu2 -39.54(19) . . . no
Cu1 P2 P3 C6 110.5(6) . . . no
Cu4 P2 P3 Cu1 117.57(15) . . . no
Cu1 P2 C1 P1 -67.1(11) . . . no
Cu1 P2 P3 Cu3 -104.97(17) . . . no
Cu5 P2 P3 Cu2 15.3(3) . . . no
Cu5 P2 P3 Cu3 -50.2(3) . . . no
C1 P2 P3 Cu1 -108.4(6) . . . no
C1 P2 P3 Cu2 -147.9(6) . . . no
C1 P2 P3 Cu3 146.7(6) . . . no
C1 P2 P3 C6 2.1(9) . . . no
P3 P2 C1 C2 175.7(13) . . . no
Cu4 P2 C1 P1 96.8(10) . . . no
Cu5 P2 C1 P1 -154.9(5) . . . no
P3 P2 C1 P1 -0.1(10) . . . no
Cu4 P2 P3 Cu2 78.0(2) . . . no
Cu4 P2 P3 Cu3 12.60(18) . . . no
Cu4 P2 P3 C6 -132.0(6) . . . no
Cu1 P2 C1 C2 108.7(13) . . . no
Cu5 P2 P3 Cu1 54.80(19) . . . no
Cu5 P2 C1 C2 21(2) . . . no
Cu5 P2 P3 C6 165.3(6) . . . no
Cu4 P2 C1 C2 -87.4(16) . . . no
P2 P3 C6 C7 179.5(12) . . . no
Cu1 P3 C6 C7 -113.6(13) . . . no
Cu1 P3 C6 P1 63.3(10) . . . no
P2 P3 C6 P1 -3.6(10) . . . no
Cu3 P3 C6 C7 58.7(17) . . . no
Cu2 P3 C6 P1 140.9(6) . . . no
Cu3 P3 C6 P1 -124.4(8) . . . no
Cu2 P3 C6 C7 -36.0(17) . . . no
C16 P4 C11 P5 -1.3(12) . 2_645 . no
Cu7 P4 C11 P5 164.3(5) 2_645 2_645 . no
Cu7 P4 C16 P6 -162.4(5) 2_645 2_645 . no
Cu7 P4 C11 C12 -12.7(17) 2_645 2_645 . no
C11 P4 C16 C17 -178.3(13) . 2_645 . no
C11 P4 C16 P6 3.1(12) . 2_645 . no
C16 P4 C11 C12 -178.3(13) . 2_645 . no
Cu7 P4 C16 C17 16.2(17) 2_645 2_645 . no
Cu1 P5 P6 Cu3 -50.4(3) . . . no
Cu2 P5 P6 C16 -132.0(6) . . . no
Cu1 P5 P6 Cu5 54.86(19) . . . no
Cu2 P5 C11 C12 -87.3(14) . . . no
Cu1 P5 P6 C16 164.9(6) . . . no
P6 P5 C11 P4 -0.5(10) . . 2_645 no
Cu5 P5 P6 Cu3 -105.30(17) . . . no
Cu5 P5 P6 Cu4 -39.83(19) . . . no
Cu2 P5 P6 Cu3 12.61(18) . . . no
Cu1 P5 C11 C12 22.6(19) . . . no
Cu1 P5 P6 Cu4 15.0(3) . . . no
C11 P5 P6 C16 2.1(8) . . . no
Cu5 P5 P6 C16 110.1(6) . . . no
C11 P5 P6 Cu3 146.7(6) . . . no
Cu5 P5 C11 C12 110.0(13) . . . no
Cu2 P5 P6 Cu5 117.91(15) . . . no
P6 P5 C11 C12 176.5(12) . . . no
Cu2 P5 P6 Cu4 78.1(2) . . . no
C11 P5 P6 Cu4 -147.8(6) . . . no
C11 P5 P6 Cu5 -108.0(6) . . . no
Cu1 P5 C11 P4 -154.4(5) . . 2_645 no
Cu2 P5 C11 P4 95.7(11) . . 2_645 no
Cu5 P5 C11 P4 -67.0(10) . . 2_645 no
P5 P6 C16 P4 -3.2(10) . . 2_645 no
Cu5 P6 C16 C17 -114.6(13) . . . no
Cu5 P6 C16 P4 64.0(10) . . 2_645 no
P5 P6 C16 C17 178.2(13) . . . no
Cu4 P6 C16 C17 -37.0(18) . . . no
Cu4 P6 C16 P4 141.6(6) . . 2_645 no
Cu3 P6 C16 P4 -124.4(8) . . 2_645 no
Cu3 P6 C16 C17 57.0(17) . . . no
C24 O1 C21 C22 -4(5) . . . no
K1 O1 C21 C22 168(3) . . . no
K1 O1 C24 C23 172(3) . . . no
C21 O1 C24 C23 -16(5) . . . no
K1 O2 C28 C27 -158(2) . . . no
C28 O2 C25 C26 13(4) . . . no
K1 O2 C25 C26 162(2) . . . no
C25 O2 C28 C27 -7(4) . . . no
C29 O3 C32 C31 -20(3) . . . no
K1 O3 C29 C30 -178.7(15) . . . no
K1 O3 C32 C31 -169.8(16) . . . no
C32 O3 C29 C30 28(3) . . . no
C36 O4 C33 C34 34(5) . . . no
K2 O4 C33 C34 -159(3) . . . no
K2 O4 C36 C35 164(2) . . . no
C33 O4 C36 C35 -32(4) . . . no
K2 O5 C40 C39 167.7(16) . . . no
C40 O5 C37 C38 -24(3) . . . no
C37 O5 C40 C39 13(3) . . . no
K2 O5 C37 C38 179.2(16) . . . no
C41 O6 C44 C43 -7(4) . . . no
K2 O6 C41 C42 -156(2) . . . no
C44 O6 C41 C42 -7(4) . . . no
K2 O6 C44 C43 141(2) . . . no
P2 C1 C2 C3 25(2) . . . no
P1 C1 C2 C5 -40(2) . . . no
P2 C1 C2 C5 144.3(15) . . . no
P2 C1 C2 C4 -91.8(19) . . . no
P1 C1 C2 C4 83.7(19) . . . no
P1 C1 C2 C3 -159.9(14) . . . no
P3 C6 C7 C10 -28(2) . . . no
P3 C6 C7 C8 89.6(17) . . . no
P1 C6 C7 C10 155.4(15) . . . no
P3 C6 C7 C9 -149.3(15) . . . no
P1 C6 C7 C8 -87.1(17) . . . no
P1 C6 C7 C9 34(2) . . . no
P5 C11 C12 C13 144.4(15) . . . no
P4 C11 C12 C15 -158.1(15) 2_645 . . no
P5 C11 C12 C15 25(2) . . . no
P4 C11 C12 C13 -39(2) 2_645 . . no
P5 C11 C12 C14 -94.4(18) . . . no
P4 C11 C12 C14 82.4(19) 2_645 . . no
P4 C16 C17 C20 33(2) 2_645 . . no
P4 C16 C17 C19 155.5(14) 2_645 . . no
P6 C16 C17 C19 -26(2) . . . no
P4 C16 C17 C18 -88.6(18) 2_645 . . no
P6 C16 C17 C18 89.9(18) . . . no
P6 C16 C17 C20 -148.5(15) . . . no
O1 C21 C22 C23 19(5) . . . no
C21 C22 C23 C24 -27(5) . . . no
C22 C23 C24 O1 26(5) . . . no
O2 C25 C26 C27 -13(4) . . . no
C25 C26 C27 C28 8(4) . . . no
C26 C27 C28 O2 -1(4) . . . no
O3 C29 C30 C31 -24(3) . . . no
C29 C30 C31 C32 14(3) . . . no
C30 C31 C32 O3 3(3) . . . no
O4 C33 C34 C35 -21(5) . . . no
C33 C34 C35 C36 2(5) . . . no
C34 C35 C36 O4 19(4) . . . no
O5 C37 C38 C39 25(3) . . . no
C37 C38 C39 C40 -17(3) . . . no
C38 C39 C40 O5 3(3) . . . no
O6 C41 C42 C43 18(4) . . . no
C41 C42 C43 C44 -21(4) . . . no
C42 C43 C44 O6 17(3) . . . no
