#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:31:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347034.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_4347034
loop_
_publ_author_name
'Fleischmann, Martin'
'Dütsch, Luis'
'Elsayed Moussa, Mehdi'
'Balázs, Gábor'
'Kremer, Werner'
'Lescop, Christophe'
'Scheer, Manfred'
_publ_section_title
;
 Self-Assembly of Reactive Linear Cu3 Building Blocks for Supramolecular
 Coordination Chemistry and Their Reactivity toward E(n) Ligand Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2840
_journal_page_last               2854
_journal_paper_doi               10.1021/acs.inorgchem.5b02641
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C130 H120 Cl4 Cu6 I4 P12, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C132 H124 B2 Cl8 Cu6 F8 I4 P12'
_chemical_formula_weight         3428.08
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.607(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.1590(2)
_cell_length_b                   12.8028(1)
_cell_length_c                   27.5537(2)
_cell_measurement_reflns_used    16351
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      68.3880
_cell_measurement_theta_min      2.9055
_cell_volume                     7048.80(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36500
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    11.012
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.1731
_exptl_crystal_size_mid          0.0551
_exptl_crystal_size_min          0.0360
_refine_diff_density_max         2.460
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+21.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                10359
_reflns_number_total             11906
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            ic5b02641_si_005.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347034
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I Uani 0.56726(2) 0.23953(2) 0.35443(1) 1.000 0.0296(1) d . . .
I2 I Uani 0.57324(2) 0.25191(2) 0.49764(1) 1.000 0.0311(1) d . . .
Cu1 Cu Uani 0.68573(4) 0.23630(5) 0.33141(3) 1.000 0.0298(2) d . . .
Cu2 Cu Uani 0.66614(4) 0.23073(5) 0.43341(2) 1.000 0.0271(2) d . . .
Cu3 Cu Uani 0.69688(4) 0.24336(5) 0.53847(3) 1.000 0.0299(2) d . . .
Cl1 Cl Uani 0.31990(9) 0.77476(12) 0.35102(5) 1.000 0.0530(5) d . . .
Cl2 Cl Uani 0.41272(10) 0.72212(13) 0.28213(6) 1.000 0.0577(5) d . . .
P1 P Uani 0.73940(7) 0.08526(11) 0.32882(5) 1.000 0.0354(4) d . . .
P2 P Uani 0.71991(7) 0.07301(10) 0.43669(4) 1.000 0.0321(4) d . . .
P3 P Uani 0.74794(7) 0.08831(11) 0.54840(4) 1.000 0.0342(4) d . . .
P4 P Uani 0.71616(6) 0.41616(10) 0.54520(4) 1.000 0.0277(3) d . . .
P5 P Uani 0.71589(6) 0.39088(10) 0.43646(4) 1.000 0.0276(3) d . . .
P6 P Uani 0.71361(6) 0.40523(10) 0.32676(4) 1.000 0.0294(4) d . . .
C1 C Uani 0.7783(3) 0.0543(4) 0.39108(18) 1.000 0.0382(16) d . . .
C2 C Uani 0.7795(3) 0.0450(5) 0.49210(18) 1.000 0.0406(17) d . . .
C3 C Uani 0.6909(3) 0.4755(4) 0.48482(17) 1.000 0.0309(14) d . . .
C4 C Uani 0.6926(3) 0.4712(4) 0.38176(17) 1.000 0.0325(14) d . . .
C5 C Uani 0.6957(4) -0.0330(4) 0.30829(19) 1.000 0.047(2) d . . .
C6 C Uani 0.6262(4) -0.0359(4) 0.3027(2) 1.000 0.048(2) d . . .
C7 C Uani 0.5923(5) -0.1280(5) 0.2885(2) 1.000 0.067(3) d . . .
C8 C Uani 0.6266(7) -0.2156(6) 0.2790(3) 1.000 0.091(4) d . . .
C9 C Uani 0.6933(8) -0.2142(6) 0.2844(3) 1.000 0.108(5) d . . .
C10 C Uani 0.7310(5) -0.1234(6) 0.2989(3) 1.000 0.078(3) d . . .
C11 C Uani 0.8084(3) 0.0913(5) 0.2930(2) 1.000 0.046(2) d . . .
C12 C Uani 0.7932(3) 0.1291(5) 0.2450(2) 1.000 0.049(2) d . . .
C13 C Uani 0.8426(4) 0.1453(6) 0.2164(2) 1.000 0.064(3) d . . .
C14 C Uani 0.9079(4) 0.1257(8) 0.2345(3) 1.000 0.082(3) d . . .
C15 C Uani 0.9242(4) 0.0879(9) 0.2808(3) 1.000 0.093(4) d . . .
C16 C Uani 0.8744(4) 0.0698(7) 0.3106(3) 1.000 0.071(3) d . . .
C17 C Uani 0.6662(3) -0.0420(4) 0.43094(19) 1.000 0.0395(19) d . . .
C18 C Uani 0.5980(3) -0.0279(4) 0.4299(2) 1.000 0.0408(19) d . . .
C19 C Uani 0.5552(4) -0.1148(5) 0.4269(2) 1.000 0.053(2) d . . .
C20 C Uani 0.5815(4) -0.2136(5) 0.4242(2) 1.000 0.060(3) d . . .
C21 C Uani 0.6490(5) -0.2266(5) 0.4242(3) 1.000 0.066(3) d . . .
C22 C Uani 0.6919(4) -0.1426(5) 0.4279(2) 1.000 0.052(2) d . . .
C23 C Uani 0.6968(3) -0.0227(4) 0.56251(19) 1.000 0.0427(18) d . . .
C24 C Uani 0.6285(3) -0.0111(5) 0.5592(2) 1.000 0.0450(19) d . . .
C25 C Uani 0.5881(4) -0.0947(5) 0.5665(2) 1.000 0.056(2) d . . .
C26 C Uani 0.6130(5) -0.1892(5) 0.5773(3) 1.000 0.067(3) d . . .
C27 C Uani 0.6800(6) -0.2032(5) 0.5815(3) 1.000 0.080(4) d . . .
C28 C Uani 0.7230(4) -0.1204(5) 0.5740(3) 1.000 0.067(3) d . . .
C29 C Uani 0.8214(3) 0.0844(5) 0.5947(2) 1.000 0.046(2) d . . .
C30 C Uani 0.8134(4) 0.0611(7) 0.6427(2) 1.000 0.071(3) d . . .
C31 C Uani 0.8668(4) 0.0694(9) 0.6797(3) 1.000 0.087(4) d . . .
C32 C Uani 0.9282(5) 0.1005(8) 0.6689(3) 1.000 0.087(4) d . . .
C33 C Uani 0.9380(4) 0.1263(9) 0.6223(3) 1.000 0.087(4) d . . .
C34 C Uani 0.8835(3) 0.1187(7) 0.5852(2) 1.000 0.068(3) d . . .
C35 C Uani 0.6647(2) 0.4818(4) 0.58549(17) 1.000 0.0286(14) d . . .
C36 C Uani 0.5969(3) 0.5039(4) 0.57137(19) 1.000 0.0333(17) d . . .
C37 C Uani 0.5577(3) 0.5457(4) 0.6040(2) 1.000 0.0400(17) d . . .
C38 C Uani 0.5853(3) 0.5649(4) 0.6521(2) 1.000 0.0401(19) d . . .
C39 C Uani 0.6517(3) 0.5436(4) 0.66674(19) 1.000 0.0399(19) d . . .
C40 C Uani 0.6915(3) 0.5024(4) 0.63418(18) 1.000 0.0336(16) d . . .
C41 C Uani 0.7993(3) 0.4692(5) 0.56483(18) 1.000 0.0394(18) d . . .
C42 C Uani 0.8120(3) 0.5756(6) 0.5637(2) 1.000 0.056(2) d . . .
C43 C Uani 0.8760(4) 0.6135(8) 0.5805(3) 1.000 0.078(3) d . . .
C44 C Uani 0.9258(4) 0.5455(9) 0.5976(3) 1.000 0.079(4) d . . .
C45 C Uani 0.9144(3) 0.4406(9) 0.5974(2) 1.000 0.076(3) d . . .
C46 C Uani 0.8506(3) 0.4005(6) 0.5814(2) 1.000 0.051(2) d . . .
C47 C Uani 0.8065(3) 0.3953(5) 0.44687(17) 1.000 0.0404(18) d . . .
C48 C Uani 0.8429(3) 0.4882(7) 0.4456(2) 1.000 0.062(3) d . . .
C49 C Uani 0.9118(4) 0.4854(10) 0.4554(2) 1.000 0.090(4) d . . .
C50 C Uani 0.9446(4) 0.3869(11) 0.4668(3) 1.000 0.097(5) d . . .
C51 C Uani 0.9101(3) 0.2988(9) 0.4674(3) 1.000 0.077(3) d . . .
C52 C Uani 0.8405(3) 0.3027(6) 0.4573(2) 1.000 0.052(2) d . . .
C53 C Uani 0.7989(3) 0.4449(5) 0.32215(18) 1.000 0.0437(18) d . . .
C54 C Uani 0.8190(4) 0.5479(6) 0.3229(2) 1.000 0.065(3) d . . .
C55 C Uani 0.8856(5) 0.5742(9) 0.3189(3) 1.000 0.087(4) d . . .
C56 C Uani 0.9301(5) 0.4986(12) 0.3135(3) 1.000 0.099(5) d . . .
C57 C Uani 0.9122(4) 0.3926(10) 0.3133(3) 1.000 0.088(4) d . . .
C58 C Uani 0.8457(3) 0.3670(7) 0.3178(2) 1.000 0.059(2) d . . .
C59 C Uani 0.6636(3) 0.4737(4) 0.27673(18) 1.000 0.0327(14) d . . .
C60 C Uani 0.6904(3) 0.4997(5) 0.23473(19) 1.000 0.0456(19) d . . .
C61 C Uani 0.6494(4) 0.5416(6) 0.1948(2) 1.000 0.060(2) d . . .
C62 C Uani 0.5829(4) 0.5592(5) 0.1967(2) 1.000 0.056(2) d . . .
C63 C Uani 0.5559(3) 0.5349(4) 0.2381(2) 1.000 0.0486(19) d . . .
C64 C Uani 0.5956(3) 0.4907(4) 0.2782(2) 1.000 0.0392(17) d . . .
C65 C Uani 0.4033(4) 0.7393(5) 0.3446(2) 1.000 0.056(2) d . . .
F1 F Uani 0.1256(7) 0.1380(10) 0.5571(6) 0.500 0.152(6) d DUP A 1
F2 F Uani 0.1740(5) 0.2792(7) 0.5902(5) 0.500 0.102(5) d DP A 1
F3 F Uani 0.0615(4) 0.2742(7) 0.5720(5) 0.500 0.108(5) d DP A 1
F4 F Uani 0.1147(8) 0.1802(14) 0.6337(6) 0.500 0.187(8) d DUP A 1
B1 B Uiso 0.1183(7) 0.2189(12) 0.5873(6) 0.500 0.123(9) d DP A 1
F5 F Uiso 0.0417(9) 0.2258(14) 0.5456(7) 0.320 0.110(3) d DP B 2
F6 F Uiso 0.0860(9) 0.0520(12) 0.5406(6) 0.320 0.110(3) d DP B 2
F7 F Uiso 0.1504(8) 0.2014(15) 0.5320(7) 0.320 0.110(3) d DP B 2
F8 F Uiso 0.1165(11) 0.1555(16) 0.6078(6) 0.320 0.110(3) d DP B 2
B2 B Uiso 0.0989(9) 0.1584(14) 0.5561(7) 0.320 0.123(9) d DP B 2
F9 F Uiso 0.0973(14) 0.110(2) 0.5852(10) 0.180 0.110(3) d DP . 3
F10 F Uiso 0.0484(14) -0.0436(18) 0.5459(11) 0.180 0.110(3) d DP . 3
F11 F Uiso -0.0164(12) 0.111(2) 0.5474(10) 0.180 0.110(3) d DP . 3
F12 F Uiso 0.0727(14) 0.106(2) 0.4980(9) 0.180 0.110(3) d DP . 3
B3 B Uiso 0.0506(11) 0.0699(18) 0.5440(8) 0.180 0.123(9) d DP . 3
Cl3 Cl Uani 0.9343(2) 0.7055(5) 0.7269(2) 0.750 0.141(2) d DP . 1
Cl4 Cl Uani 0.79912(19) 0.7571(3) 0.68883(19) 0.750 0.1077(18) d DP . 1
C900 C Uiso 0.8527(6) 0.6557(10) 0.7090(6) 0.750 0.105(4) d DP . 1
Cl5 Cl Uani 0.9055(7) 0.6505(14) 0.7432(7) 0.250 0.176(9) d DUP . 2
Cl6 Cl Uani 0.8400(14) 0.808(2) 0.6827(9) 0.250 0.229(14) d DUP . 2
C901 C Uiso 0.9169(16) 0.767(3) 0.7104(17) 0.250 0.105(4) d DP . 2
H1A H Uiso 0.81710 0.09850 0.39950 1.000 0.0460 c R . .
H1B H Uiso 0.79340 -0.01770 0.39220 1.000 0.0460 c R . .
H2A H Uiso 0.78800 -0.02960 0.49410 1.000 0.0490 c R . .
H2B H Uiso 0.82160 0.07990 0.48950 1.000 0.0490 c R . .
H3A H Uiso 0.71190 0.54340 0.48340 1.000 0.0370 c R . .
H3B H Uiso 0.64280 0.48530 0.47970 1.000 0.0370 c R . .
H4A H Uiso 0.64490 0.48520 0.37810 1.000 0.0390 c R . .
H4B H Uiso 0.71590 0.53760 0.38560 1.000 0.0390 c R . .
H6 H Uiso 0.60220 0.02390 0.30850 1.000 0.0570 c R . .
H7 H Uiso 0.54590 -0.12970 0.28550 1.000 0.0810 c R . .
H8 H Uiso 0.60360 -0.27630 0.26880 1.000 0.1090 c R . .
H9 H Uiso 0.71590 -0.27510 0.27830 1.000 0.1290 c R . .
H10 H Uiso 0.77750 -0.12380 0.30200 1.000 0.0940 c R . .
H12 H Uiso 0.74890 0.14330 0.23250 1.000 0.0580 c R . .
H13 H Uiso 0.83190 0.16970 0.18460 1.000 0.0770 c R . .
H14 H Uiso 0.94140 0.13830 0.21510 1.000 0.0980 c R . .
H15 H Uiso 0.96870 0.07400 0.29260 1.000 0.1110 c R . .
H16 H Uiso 0.88560 0.04350 0.34210 1.000 0.0860 c R . .
H18 H Uiso 0.58050 0.03910 0.43110 1.000 0.0490 c R . .
H19 H Uiso 0.50940 -0.10580 0.42680 1.000 0.0630 c R . .
H20 H Uiso 0.55340 -0.27150 0.42230 1.000 0.0720 c R . .
H21 H Uiso 0.66610 -0.29350 0.42160 1.000 0.0790 c R . .
H22 H Uiso 0.73760 -0.15290 0.42850 1.000 0.0630 c R . .
H24 H Uiso 0.60940 0.05410 0.55200 1.000 0.0540 c R . .
H25 H Uiso 0.54210 -0.08480 0.56390 1.000 0.0670 c R . .
H26 H Uiso 0.58480 -0.24480 0.58190 1.000 0.0800 c R . .
H27 H Uiso 0.69790 -0.26900 0.58940 1.000 0.0960 c R . .
H28 H Uiso 0.76900 -0.13130 0.57680 1.000 0.0800 c R . .
H30 H Uiso 0.77180 0.03970 0.65010 1.000 0.0840 c R . .
H31 H Uiso 0.86100 0.05400 0.71190 1.000 0.1050 c R . .
H32 H Uiso 0.96410 0.10400 0.69380 1.000 0.1050 c R . .
H33 H Uiso 0.97970 0.14830 0.61530 1.000 0.1040 c R . .
H34 H Uiso 0.88920 0.13720 0.55330 1.000 0.0810 c R . .
H36 H Uiso 0.57790 0.49030 0.53940 1.000 0.0400 c R . .
H37 H Uiso 0.51290 0.56090 0.59380 1.000 0.0480 c R . .
H38 H Uiso 0.55890 0.59210 0.67430 1.000 0.0480 c R . .
H39 H Uiso 0.67010 0.55700 0.69890 1.000 0.0480 c R . .
H40 H Uiso 0.73630 0.48820 0.64470 1.000 0.0400 c R . .
H42 H Uiso 0.77800 0.62170 0.55190 1.000 0.0670 c R . .
H43 H Uiso 0.88460 0.68480 0.58000 1.000 0.0930 c R . .
H44 H Uiso 0.96800 0.57110 0.60960 1.000 0.0940 c R . .
H45 H Uiso 0.94940 0.39520 0.60790 1.000 0.0910 c R . .
H46 H Uiso 0.84270 0.32900 0.58200 1.000 0.0620 c R . .
H48 H Uiso 0.82090 0.55110 0.43830 1.000 0.0730 c R . .
H49 H Uiso 0.93670 0.54630 0.45470 1.000 0.1080 c R . .
H50 H Uiso 0.99100 0.38490 0.47390 1.000 0.1160 c R . .
H51 H Uiso 0.93200 0.23560 0.47430 1.000 0.0920 c R . .
H52 H Uiso 0.81630 0.24100 0.45770 1.000 0.0630 c R . .
H54 H Uiso 0.78800 0.60050 0.32600 1.000 0.0780 c R . .
H55 H Uiso 0.89890 0.64390 0.32000 1.000 0.1040 c R . .
H56 H Uiso 0.97380 0.51680 0.30970 1.000 0.1190 c R . .
H57 H Uiso 0.94360 0.34070 0.31030 1.000 0.1050 c R . .
H58 H Uiso 0.83280 0.29730 0.31790 1.000 0.0700 c R . .
H60 H Uiso 0.73570 0.48920 0.23310 1.000 0.0550 c R . .
H61 H Uiso 0.66760 0.55790 0.16640 1.000 0.0720 c R . .
H62 H Uiso 0.55620 0.58770 0.16980 1.000 0.0680 c R . .
H63 H Uiso 0.51080 0.54780 0.23970 1.000 0.0580 c R . .
H64 H Uiso 0.57670 0.47260 0.30600 1.000 0.0470 c R . .
H65A H Uiso 0.43370 0.79340 0.35860 1.000 0.0680 c R . .
H65B H Uiso 0.41480 0.67500 0.36230 1.000 0.0680 c R . .
H90A H Uiso 0.85370 0.60500 0.68290 0.750 0.1260 c RP . 1
H90B H Uiso 0.83670 0.62090 0.73650 0.750 0.1260 c RP . 1
H91A H Uiso 0.93690 0.82050 0.73260 0.250 0.1260 c RP . 2
H91B H Uiso 0.94630 0.75420 0.68590 0.250 0.1260 c RP . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 ' 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'
Cu Cu -1.9646 0.5888 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 ' 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'
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
Cu1 I1 Cu2 65.92(2) . . yes
Cu2 I2 Cu3 65.12(2) . . yes
I1 Cu1 P1 119.87(5) . . yes
I1 Cu1 P6 104.39(4) . . yes
P1 Cu1 P6 135.30(6) . . yes
I1 Cu2 I2 91.21(3) . . yes
I1 Cu2 P2 110.93(4) . . yes
I1 Cu2 P5 105.16(4) . . yes
I2 Cu2 P2 114.85(4) . . yes
I2 Cu2 P5 102.77(4) . . yes
P2 Cu2 P5 126.06(6) . . yes
I2 Cu3 P3 119.35(5) . . yes
I2 Cu3 P4 98.03(4) . . yes
I2 Cu3 Cl1 101.79(4) . 3_666 yes
P3 Cu3 P4 142.30(6) . . yes
Cl1 Cu3 P3 85.53(5) 3_666 . yes
Cl1 Cu3 P4 91.87(5) 3_666 . yes
Cu3 Cl1 C65 107.79(19) 3_666 . yes
Cu1 P1 C1 107.94(18) . . yes
Cu1 P1 C5 121.4(2) . . yes
Cu1 P1 C11 113.1(2) . . yes
C1 P1 C5 104.0(2) . . yes
C1 P1 C11 104.8(3) . . yes
C5 P1 C11 104.1(3) . . yes
Cu2 P2 C1 115.39(17) . . yes
Cu2 P2 C2 117.2(2) . . yes
Cu2 P2 C17 115.90(19) . . yes
C1 P2 C2 97.7(3) . . yes
C1 P2 C17 105.1(2) . . yes
C2 P2 C17 103.2(3) . . yes
Cu3 P3 C2 111.7(2) . . yes
Cu3 P3 C23 116.93(19) . . yes
Cu3 P3 C29 115.4(2) . . yes
C2 P3 C23 102.3(3) . . yes
C2 P3 C29 104.0(3) . . yes
C23 P3 C29 105.0(3) . . yes
Cu3 P4 C3 107.92(17) . . yes
Cu3 P4 C35 113.44(17) . . yes
Cu3 P4 C41 122.2(2) . . yes
C3 P4 C35 104.4(2) . . yes
C3 P4 C41 104.4(3) . . yes
C35 P4 C41 102.9(2) . . yes
Cu2 P5 C3 113.29(18) . . yes
Cu2 P5 C4 114.25(18) . . yes
Cu2 P5 C47 117.6(2) . . yes
C3 P5 C4 101.6(2) . . yes
C3 P5 C47 103.5(3) . . yes
C4 P5 C47 104.8(3) . . yes
Cu1 P6 C4 108.07(17) . . yes
Cu1 P6 C53 121.4(2) . . yes
Cu1 P6 C59 112.93(18) . . yes
C4 P6 C53 104.7(3) . . yes
C4 P6 C59 103.8(2) . . yes
C53 P6 C59 104.3(3) . . yes
P1 C1 P2 112.1(3) . . yes
P2 C2 P3 112.3(3) . . yes
P4 C3 P5 110.0(3) . . yes
P5 C4 P6 111.1(3) . . yes
P1 C5 C6 120.0(4) . . yes
P1 C5 C10 120.8(6) . . yes
C6 C5 C10 119.1(6) . . no
C5 C6 C7 120.3(6) . . no
C6 C7 C8 120.6(10) . . no
C7 C8 C9 119.9(9) . . no
C8 C9 C10 122.5(9) . . no
C5 C10 C9 117.6(10) . . no
P1 C11 C12 116.2(5) . . yes
P1 C11 C16 125.0(5) . . yes
C12 C11 C16 118.6(6) . . no
C11 C12 C13 120.8(6) . . no
C12 C13 C14 120.1(6) . . no
C13 C14 C15 120.5(7) . . no
C14 C15 C16 120.4(8) . . no
C11 C16 C15 119.6(7) . . no
P2 C17 C18 118.3(4) . . yes
P2 C17 C22 122.0(5) . . yes
C18 C17 C22 119.7(6) . . no
C17 C18 C19 120.0(5) . . no
C18 C19 C20 119.5(7) . . no
C19 C20 C21 120.1(7) . . no
C20 C21 C22 121.3(7) . . no
C17 C22 C21 119.4(7) . . no
P3 C23 C24 119.3(4) . . yes
P3 C23 C28 123.0(5) . . yes
C24 C23 C28 117.6(6) . . no
C23 C24 C25 120.9(6) . . no
C24 C25 C26 121.9(8) . . no
C25 C26 C27 118.9(7) . . no
C26 C27 C28 121.2(7) . . no
C23 C28 C27 119.6(8) . . no
P3 C29 C30 119.2(5) . . yes
P3 C29 C34 122.0(4) . . yes
C30 C29 C34 118.1(6) . . no
C29 C30 C31 120.6(7) . . no
C30 C31 C32 119.9(8) . . no
C31 C32 C33 121.5(8) . . no
C32 C33 C34 118.2(8) . . no
C29 C34 C33 121.7(6) . . no
P4 C35 C36 122.5(4) . . yes
P4 C35 C40 119.4(4) . . yes
C36 C35 C40 117.8(5) . . no
C35 C36 C37 121.3(5) . . no
C36 C37 C38 119.9(5) . . no
C37 C38 C39 119.8(5) . . no
C38 C39 C40 120.7(5) . . no
C35 C40 C39 120.6(5) . . no
P4 C41 C42 121.6(5) . . yes
P4 C41 C46 118.5(5) . . yes
C42 C41 C46 119.9(6) . . no
C41 C42 C43 119.9(7) . . no
C42 C43 C44 119.8(9) . . no
C43 C44 C45 120.8(8) . . no
C44 C45 C46 120.7(8) . . no
C41 C46 C45 119.0(7) . . no
P5 C47 C48 122.9(5) . . yes
P5 C47 C52 117.9(5) . . yes
C48 C47 C52 119.2(6) . . no
C47 C48 C49 119.4(8) . . no
C48 C49 C50 119.1(10) . . no
C49 C50 C51 121.4(8) . . no
C50 C51 C52 118.8(9) . . no
C47 C52 C51 122.1(8) . . no
P6 C53 C54 123.1(5) . . yes
P6 C53 C58 117.8(5) . . yes
C54 C53 C58 119.1(6) . . no
C53 C54 C55 120.7(8) . . no
C54 C55 C56 119.8(10) . . no
C55 C56 C57 121.5(10) . . no
C56 C57 C58 118.3(9) . . no
C53 C58 C57 120.6(9) . . no
P6 C59 C60 120.8(5) . . yes
P6 C59 C64 120.1(4) . . yes
C60 C59 C64 118.8(5) . . no
C59 C60 C61 119.8(6) . . no
C60 C61 C62 121.0(6) . . no
C61 C62 C63 119.8(6) . . no
C62 C63 C64 120.3(6) . . no
C59 C64 C63 120.2(5) . . no
Cl1 C65 Cl2 110.7(4) . . yes
P1 C1 H1A 109.00 . . no
P1 C1 H1B 109.00 . . no
P2 C1 H1A 109.00 . . no
P2 C1 H1B 109.00 . . no
H1A C1 H1B 108.00 . . no
P2 C2 H2A 109.00 . . no
P2 C2 H2B 109.00 . . no
P3 C2 H2A 109.00 . . no
P3 C2 H2B 109.00 . . no
H2A C2 H2B 108.00 . . no
P4 C3 H3A 110.00 . . no
P4 C3 H3B 110.00 . . no
P5 C3 H3A 110.00 . . no
P5 C3 H3B 110.00 . . no
H3A C3 H3B 108.00 . . no
P5 C4 H4A 109.00 . . no
P5 C4 H4B 110.00 . . no
P6 C4 H4A 109.00 . . no
P6 C4 H4B 109.00 . . no
H4A C4 H4B 108.00 . . no
C5 C6 H6 120.00 . . no
C7 C6 H6 120.00 . . no
C6 C7 H7 120.00 . . no
C8 C7 H7 120.00 . . no
C7 C8 H8 120.00 . . no
C9 C8 H8 120.00 . . no
C8 C9 H9 119.00 . . no
C10 C9 H9 119.00 . . no
C5 C10 H10 121.00 . . no
C9 C10 H10 121.00 . . no
C11 C12 H12 120.00 . . no
C13 C12 H12 120.00 . . no
C12 C13 H13 120.00 . . no
C14 C13 H13 120.00 . . no
C13 C14 H14 120.00 . . no
C15 C14 H14 120.00 . . no
C14 C15 H15 120.00 . . no
C16 C15 H15 120.00 . . no
C11 C16 H16 120.00 . . no
C15 C16 H16 120.00 . . no
C17 C18 H18 120.00 . . no
C19 C18 H18 120.00 . . no
C18 C19 H19 120.00 . . no
C20 C19 H19 120.00 . . no
C19 C20 H20 120.00 . . no
C21 C20 H20 120.00 . . no
C20 C21 H21 119.00 . . no
C22 C21 H21 119.00 . . no
C17 C22 H22 120.00 . . no
C21 C22 H22 120.00 . . no
C23 C24 H24 120.00 . . no
C25 C24 H24 120.00 . . no
C24 C25 H25 119.00 . . no
C26 C25 H25 119.00 . . no
C25 C26 H26 121.00 . . no
C27 C26 H26 121.00 . . no
C26 C27 H27 119.00 . . no
C28 C27 H27 119.00 . . no
C23 C28 H28 120.00 . . no
C27 C28 H28 120.00 . . no
C29 C30 H30 120.00 . . no
C31 C30 H30 120.00 . . no
C30 C31 H31 120.00 . . no
C32 C31 H31 120.00 . . no
C31 C32 H32 119.00 . . no
C33 C32 H32 119.00 . . no
C32 C33 H33 121.00 . . no
C34 C33 H33 121.00 . . no
C29 C34 H34 119.00 . . no
C33 C34 H34 119.00 . . no
C35 C36 H36 119.00 . . no
C37 C36 H36 119.00 . . no
C36 C37 H37 120.00 . . no
C38 C37 H37 120.00 . . no
C37 C38 H38 120.00 . . no
C39 C38 H38 120.00 . . no
C38 C39 H39 120.00 . . no
C40 C39 H39 120.00 . . no
C35 C40 H40 120.00 . . no
C39 C40 H40 120.00 . . no
C41 C42 H42 120.00 . . no
C43 C42 H42 120.00 . . no
C42 C43 H43 120.00 . . no
C44 C43 H43 120.00 . . no
C43 C44 H44 120.00 . . no
C45 C44 H44 120.00 . . no
C44 C45 H45 120.00 . . no
C46 C45 H45 120.00 . . no
C41 C46 H46 121.00 . . no
C45 C46 H46 121.00 . . no
C47 C48 H48 120.00 . . no
C49 C48 H48 120.00 . . no
C48 C49 H49 120.00 . . no
C50 C49 H49 120.00 . . no
C49 C50 H50 119.00 . . no
C51 C50 H50 119.00 . . no
C50 C51 H51 120.00 . . no
C52 C51 H51 121.00 . . no
C47 C52 H52 119.00 . . no
C51 C52 H52 119.00 . . no
C53 C54 H54 120.00 . . no
C55 C54 H54 120.00 . . no
C54 C55 H55 120.00 . . no
C56 C55 H55 120.00 . . no
C55 C56 H56 119.00 . . no
C57 C56 H56 119.00 . . no
C56 C57 H57 121.00 . . no
C58 C57 H57 121.00 . . no
C53 C58 H58 120.00 . . no
C57 C58 H58 120.00 . . no
C59 C60 H60 120.00 . . no
C61 C60 H60 120.00 . . no
C60 C61 H61 119.00 . . no
C62 C61 H61 120.00 . . no
C61 C62 H62 120.00 . . no
C63 C62 H62 120.00 . . no
C62 C63 H63 120.00 . . no
C64 C63 H63 120.00 . . no
C59 C64 H64 120.00 . . no
C63 C64 H64 120.00 . . no
Cl1 C65 H65A 110.00 . . no
Cl1 C65 H65B 110.00 . . no
Cl2 C65 H65A 109.00 . . no
Cl2 C65 H65B 110.00 . . no
H65A C65 H65B 108.00 . . no
F1 B1 F2 108.4(13) . . yes
F1 B1 F3 111.3(14) . . yes
F1 B1 F4 108.6(14) . . yes
F2 B1 F3 112.2(12) . . yes
F2 B1 F4 107.1(14) . . yes
F3 B1 F4 109.1(13) . . yes
F5 B2 F6 113.5(16) . . yes
F5 B2 F7 106.9(16) . . yes
F5 B2 F8 107.7(17) . . yes
F6 B2 F7 110.1(16) . . yes
F6 B2 F8 106.5(16) . . yes
F7 B2 F8 112.3(17) . . yes
F9 B3 F10 110(2) . . yes
F9 B3 F11 109(2) . . yes
F9 B3 F12 109(2) . . yes
F10 B3 F11 109(2) . . yes
F10 B3 F12 111(2) . . yes
F11 B3 F12 109(2) . . yes
Cl3 C900 Cl4 109.6(7) . . yes
Cl3 C900 H90A 110.00 . . no
Cl3 C900 H90B 110.00 . . no
Cl4 C900 H90A 110.00 . . no
Cl4 C900 H90B 110.00 . . no
H90A C900 H90B 108.00 . . no
Cl5 C901 Cl6 108(2) . . yes
Cl5 C901 H91A 110.00 . . no
Cl5 C901 H91B 110.00 . . no
Cl6 C901 H91A 110.00 . . no
Cl6 C901 H91B 110.00 . . no
H91A C901 H91B 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 Cu1 2.5513(9) . yes
I1 Cu2 2.7520(7) . yes
I2 Cu2 2.7551(8) . yes
I2 Cu3 2.5975(9) . yes
Cu1 P1 2.2216(16) . yes
Cu1 P6 2.2425(14) . yes
Cu2 P2 2.2879(15) . yes
Cu2 P5 2.2792(14) . yes
Cu3 P3 2.2361(16) . yes
Cu3 P4 2.2496(14) . yes
Cu3 Cl1 3.1165(16) 3_666 yes
Cl1 C65 1.773(8) . yes
Cl2 C65 1.770(6) . yes
Cl3 C900 1.772(13) . yes
Cl4 C900 1.733(14) . yes
Cl5 C901 1.78(4) . yes
Cl6 C901 1.72(5) . yes
P1 C1 1.833(5) . yes
P1 C11 1.811(6) . yes
P1 C5 1.805(6) . yes
P2 C2 1.849(5) . yes
P2 C1 1.848(6) . yes
P2 C17 1.822(6) . yes
P3 C23 1.828(6) . yes
P3 C2 1.839(5) . yes
P3 C29 1.823(6) . yes
P4 C41 1.823(6) . yes
P4 C3 1.839(5) . yes
P4 C35 1.822(5) . yes
P5 C4 1.834(5) . yes
P5 C47 1.812(6) . yes
P5 C3 1.839(5) . yes
P6 C4 1.833(5) . yes
P6 C59 1.821(5) . yes
P6 C53 1.813(6) . yes
F1 B1 1.35(2) . yes
F2 B1 1.356(18) . yes
F3 B1 1.365(17) . yes
F4 B1 1.38(2) . yes
F5 B2 1.44(3) . yes
F6 B2 1.44(2) . yes
F7 B2 1.42(3) . yes
F8 B2 1.42(3) . yes
F9 B3 1.47(4) . yes
F10 B3 1.46(3) . yes
F11 B3 1.46(3) . yes
F12 B3 1.47(3) . yes
C5 C6 1.390(11) . no
C5 C10 1.401(10) . no
C6 C7 1.393(9) . no
C7 C8 1.361(13) . no
C8 C9 1.33(2) . no
C9 C10 1.417(13) . no
C11 C12 1.404(8) . no
C11 C16 1.382(10) . no
C12 C13 1.365(9) . no
C13 C14 1.368(11) . no
C14 C15 1.363(12) . no
C15 C16 1.398(12) . no
C17 C18 1.383(9) . no
C17 C22 1.395(9) . no
C18 C19 1.404(9) . no
C19 C20 1.377(9) . no
C20 C21 1.371(13) . no
C21 C22 1.375(11) . no
C23 C28 1.378(9) . no
C23 C24 1.376(9) . no
C24 C25 1.376(9) . no
C25 C26 1.328(10) . no
C26 C27 1.352(16) . no
C27 C28 1.402(12) . no
C29 C34 1.384(9) . no
C29 C30 1.386(8) . no
C30 C31 1.385(11) . no
C31 C32 1.370(13) . no
C32 C33 1.365(12) . no
C33 C34 1.402(10) . no
C35 C40 1.403(7) . no
C35 C36 1.400(7) . no
C36 C37 1.381(8) . no
C37 C38 1.390(8) . no
C38 C39 1.373(8) . no
C39 C40 1.385(8) . no
C41 C46 1.388(9) . no
C41 C42 1.387(10) . no
C42 C43 1.399(10) . no
C43 C44 1.365(13) . no
C44 C45 1.362(16) . no
C45 C46 1.401(9) . no
C47 C52 1.381(10) . no
C47 C48 1.400(10) . no
C48 C49 1.380(10) . no
C49 C50 1.439(18) . no
C50 C51 1.326(16) . no
C51 C52 1.395(9) . no
C53 C54 1.379(10) . no
C53 C58 1.389(10) . no
C54 C55 1.403(13) . no
C55 C56 1.341(17) . no
C56 C57 1.40(2) . no
C57 C58 1.401(11) . no
C59 C64 1.394(9) . no
C59 C60 1.381(8) . no
C60 C61 1.393(9) . no
C61 C62 1.367(11) . no
C62 C63 1.363(8) . no
C63 C64 1.396(8) . no
C1 H1B 0.9700 . no
C1 H1A 0.9700 . no
C2 H2A 0.9700 . no
C2 H2B 0.9700 . no
C3 H3A 0.9700 . no
C3 H3B 0.9700 . no
C4 H4B 0.9700 . no
C4 H4A 0.9700 . no
C6 H6 0.9300 . no
C7 H7 0.9300 . no
C8 H8 0.9300 . no
C9 H9 0.9300 . no
C10 H10 0.9300 . no
C12 H12 0.9300 . no
C13 H13 0.9300 . no
C14 H14 0.9300 . no
C15 H15 0.9300 . no
C16 H16 0.9300 . no
C18 H18 0.9300 . no
C19 H19 0.9300 . no
C20 H20 0.9300 . no
C21 H21 0.9300 . no
C22 H22 0.9300 . no
C24 H24 0.9300 . no
C25 H25 0.9300 . no
C26 H26 0.9300 . no
C27 H27 0.9300 . no
C28 H28 0.9300 . no
C30 H30 0.9300 . no
C31 H31 0.9300 . no
C32 H32 0.9300 . no
C33 H33 0.9300 . no
C34 H34 0.9300 . no
C36 H36 0.9300 . no
C37 H37 0.9300 . no
C38 H38 0.9300 . no
C39 H39 0.9300 . no
C40 H40 0.9300 . no
C42 H42 0.9300 . no
C43 H43 0.9300 . no
C44 H44 0.9300 . no
C45 H45 0.9300 . no
C46 H46 0.9300 . no
C48 H48 0.9300 . no
C49 H49 0.9300 . no
C50 H50 0.9300 . no
C51 H51 0.9300 . no
C52 H52 0.9300 . no
C54 H54 0.9300 . no
C55 H55 0.9300 . no
C56 H56 0.9300 . no
C57 H57 0.9300 . no
C58 H58 0.9300 . no
C60 H60 0.9300 . no
C61 H61 0.9300 . no
C62 H62 0.9300 . no
C63 H63 0.9300 . no
C64 H64 0.9300 . no
C65 H65B 0.9700 . no
C65 H65A 0.9700 . no
C900 H90B 0.9700 . no
C900 H90A 0.9700 . no
C901 H91A 0.9700 . no
C901 H91B 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
C1 H1B F1 0.9700 2.5300 3.335(15) 141.00 3_656 yes
C22 H22 F2 0.9300 2.5100 3.312(13) 145.00 3_656 yes
C24 H24 I2 0.9300 2.9800 3.867(6) 159.00 . yes
C48 H48 F2 0.9300 2.3200 3.141(13) 148.00 3_666 yes
C49 H49 F3 0.9300 2.4100 3.231(15) 147.00 3_666 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
Cu2 I1 Cu1 P1 81.87(6) . . . no
Cu2 I1 Cu1 P6 -91.64(4) . . . no
Cu1 I1 Cu2 I2 174.27(3) . . . no
Cu1 I1 Cu2 P2 -68.47(5) . . . no
Cu1 I1 Cu2 P5 70.69(4) . . . no
Cu3 I2 Cu2 I1 -177.57(3) . . . no
Cu3 I2 Cu2 P2 68.64(4) . . . no
Cu3 I2 Cu2 P5 -71.73(4) . . . no
Cu2 I2 Cu3 P3 -79.54(5) . . . no
Cu2 I2 Cu3 P4 95.35(4) . . . no
Cu2 I2 Cu3 Cl1 -171.03(4) . . 3_666 no
P1 Cu1 P6 C4 -124.0(2) . . . no
I1 Cu1 P6 C53 168.78(19) . . . no
P1 Cu1 P6 C53 -3.2(2) . . . no
I1 Cu1 P1 C1 -84.2(2) . . . no
P6 Cu1 P1 C1 86.9(2) . . . no
I1 Cu1 P1 C5 35.6(2) . . . no
P6 Cu1 P1 C5 -153.4(2) . . . no
I1 Cu1 P1 C11 160.4(2) . . . no
P6 Cu1 P1 C11 -28.6(2) . . . no
P1 Cu1 P6 C59 121.7(2) . . . no
I1 Cu1 P6 C59 -66.3(2) . . . no
I1 Cu1 P6 C4 48.0(2) . . . no
I2 Cu2 P2 C1 176.15(19) . . . no
I1 Cu2 P2 C1 74.5(2) . . . no
I2 Cu2 P2 C2 -69.7(2) . . . no
P5 Cu2 P2 C2 60.0(2) . . . no
I1 Cu2 P2 C17 -48.97(19) . . . no
I2 Cu2 P2 C17 52.69(19) . . . no
P5 Cu2 P2 C1 -54.2(2) . . . no
I1 Cu2 P2 C2 -171.3(2) . . . no
I1 Cu2 P5 C47 -135.71(17) . . . no
I1 Cu2 P5 C3 103.46(19) . . . no
I2 Cu2 P5 C3 8.65(19) . . . no
P2 Cu2 P5 C3 -125.62(19) . . . no
I1 Cu2 P5 C4 -12.2(2) . . . no
I2 Cu2 P5 C4 -107.0(2) . . . no
P2 Cu2 P5 C4 118.7(2) . . . no
P5 Cu2 P2 C17 -177.63(19) . . . no
I2 Cu2 P5 C47 129.48(18) . . . no
P2 Cu2 P5 C47 -4.79(19) . . . no
Cl1 Cu3 P3 C2 -177.1(2) 3_666 . . no
P3 Cu3 Cl1 C65 134.6(2) 3_666 3_666 . no
P4 Cu3 Cl1 C65 -83.1(2) 3_666 3_666 . no
I2 Cu3 Cl1 C65 15.5(2) 3_666 3_666 . no
P3 Cu3 P4 C41 0.5(2) . . . no
Cl1 Cu3 P4 C41 85.6(2) 3_666 . . no
I2 Cu3 P3 C23 -35.5(2) . . . no
P4 Cu3 P3 C23 152.8(2) . . . no
Cl1 Cu3 P3 C23 65.56(19) 3_666 . . no
I2 Cu3 P3 C29 -159.6(2) . . . no
P4 Cu3 P3 C29 28.7(2) . . . no
Cl1 Cu3 P3 C29 -58.6(2) 3_666 . . no
I2 Cu3 P4 C3 -51.5(2) . . . no
P3 Cu3 P4 C3 121.3(2) . . . no
Cl1 Cu3 P4 C3 -153.6(2) 3_666 . . no
I2 Cu3 P4 C35 63.73(16) . . . no
P3 Cu3 P4 C35 -123.56(18) . . . no
Cl1 Cu3 P4 C35 -38.45(17) 3_666 . . no
I2 Cu3 P4 C41 -172.2(2) . . . no
I2 Cu3 P3 C2 81.9(2) . . . no
P4 Cu3 P3 C2 -89.8(2) . . . no
Cu3 Cl1 C65 Cl2 168.3(2) 3_666 . . no
C5 P1 C1 P2 -83.8(4) . . . no
C11 P1 C1 P2 167.3(3) . . . no
Cu1 P1 C1 P2 46.4(3) . . . no
C1 P1 C11 C16 3.6(7) . . . no
C5 P1 C11 C16 -105.4(7) . . . no
Cu1 P1 C11 C16 120.9(6) . . . no
Cu1 P1 C11 C12 -53.6(5) . . . no
C1 P1 C11 C12 -171.0(5) . . . no
C5 P1 C11 C12 80.1(5) . . . no
Cu1 P1 C5 C6 -12.4(5) . . . no
C1 P1 C5 C6 109.2(5) . . . no
C11 P1 C5 C6 -141.3(5) . . . no
C1 P1 C5 C10 -69.3(6) . . . no
C11 P1 C5 C10 40.2(6) . . . no
Cu1 P1 C5 C10 169.1(5) . . . no
C1 P2 C17 C18 -134.9(4) . . . no
C2 P2 C17 C18 123.2(4) . . . no
C2 P2 C1 P1 -175.7(3) . . . no
C17 P2 C1 P1 78.4(3) . . . no
Cu2 P2 C1 P1 -50.6(3) . . . no
Cu2 P2 C17 C18 -6.2(5) . . . no
C17 P2 C2 P3 -87.6(4) . . . no
Cu2 P2 C2 P3 41.1(4) . . . no
C1 P2 C2 P3 164.8(3) . . . no
C2 P2 C17 C22 -56.4(5) . . . no
Cu2 P2 C17 C22 174.2(4) . . . no
C1 P2 C17 C22 45.5(5) . . . no
C2 P3 C23 C24 -112.6(5) . . . no
C29 P3 C2 P2 -165.8(3) . . . no
C23 P3 C29 C30 -41.0(6) . . . no
Cu3 P3 C29 C30 89.2(6) . . . no
C2 P3 C29 C30 -148.1(6) . . . no
C29 P3 C23 C28 -44.5(6) . . . no
Cu3 P3 C29 C34 -81.1(6) . . . no
Cu3 P3 C23 C24 9.7(5) . . . no
C23 P3 C29 C34 148.7(6) . . . no
Cu3 P3 C23 C28 -173.8(5) . . . no
C2 P3 C29 C34 41.6(7) . . . no
C23 P3 C2 P2 85.1(4) . . . no
C2 P3 C23 C28 63.9(6) . . . no
Cu3 P3 C2 P2 -40.7(4) . . . no
C29 P3 C23 C24 139.0(5) . . . no
C35 P4 C41 C42 -58.5(5) . . . no
Cu3 P4 C41 C42 172.8(4) . . . no
Cu3 P4 C35 C36 -75.8(4) . . . no
C3 P4 C41 C42 50.3(5) . . . no
C3 P4 C35 C40 -144.9(4) . . . no
Cu3 P4 C35 C40 97.8(4) . . . no
C3 P4 C35 C36 41.4(5) . . . no
C41 P4 C3 P5 91.3(3) . . . no
C41 P4 C35 C36 150.2(4) . . . no
Cu3 P4 C41 C46 -7.5(5) . . . no
C41 P4 C35 C40 -36.2(5) . . . no
Cu3 P4 C3 P5 -40.1(3) . . . no
C35 P4 C41 C46 121.3(4) . . . no
C35 P4 C3 P5 -161.1(3) . . . no
C3 P4 C41 C46 -129.9(4) . . . no
C4 P5 C47 C48 46.6(5) . . . no
C3 P5 C4 P6 179.1(3) . . . no
Cu2 P5 C47 C48 174.8(4) . . . no
C47 P5 C3 P4 -66.6(3) . . . no
Cu2 P5 C47 C52 -6.4(5) . . . no
Cu2 P5 C3 P4 61.9(3) . . . no
C4 P5 C3 P4 -175.1(3) . . . no
C4 P5 C47 C52 -134.5(4) . . . no
C47 P5 C4 P6 71.6(3) . . . no
C3 P5 C47 C48 -59.5(5) . . . no
Cu2 P5 C4 P6 -58.6(3) . . . no
C3 P5 C47 C52 119.4(4) . . . no
C59 P6 C53 C54 56.2(5) . . . no
C53 P6 C59 C60 28.4(5) . . . no
Cu1 P6 C59 C60 -105.4(5) . . . no
Cu1 P6 C53 C54 -175.0(4) . . . no
C53 P6 C59 C64 -158.4(4) . . . no
Cu1 P6 C59 C64 67.8(4) . . . no
C59 P6 C4 P5 162.1(3) . . . no
C4 P6 C53 C58 127.2(4) . . . no
C59 P6 C53 C58 -124.0(4) . . . no
C53 P6 C4 P5 -88.8(3) . . . no
Cu1 P6 C53 C58 4.8(5) . . . no
C4 P6 C53 C54 -52.6(5) . . . no
C4 P6 C59 C60 137.8(5) . . . no
Cu1 P6 C4 P5 41.9(3) . . . no
C4 P6 C59 C64 -49.0(5) . . . no
C6 C5 C10 C9 -0.5(10) . . . no
P1 C5 C6 C7 -177.8(4) . . . no
C10 C5 C6 C7 0.8(9) . . . no
P1 C5 C10 C9 178.0(6) . . . no
C5 C6 C7 C8 -1.3(9) . . . no
C6 C7 C8 C9 1.6(11) . . . no
C7 C8 C9 C10 -1.4(13) . . . no
C8 C9 C10 C5 0.8(12) . . . no
C12 C11 C16 C15 1.2(12) . . . no
P1 C11 C12 C13 174.3(5) . . . no
C16 C11 C12 C13 -0.6(10) . . . no
P1 C11 C16 C15 -173.2(7) . . . no
C11 C12 C13 C14 -0.6(11) . . . no
C12 C13 C14 C15 1.3(14) . . . no
C13 C14 C15 C16 -0.7(16) . . . no
C14 C15 C16 C11 -0.5(15) . . . no
C18 C17 C22 C21 -0.4(9) . . . no
C22 C17 C18 C19 1.4(8) . . . no
P2 C17 C18 C19 -178.2(4) . . . no
P2 C17 C22 C21 179.2(5) . . . no
C17 C18 C19 C20 -1.1(8) . . . no
C18 C19 C20 C21 -0.3(9) . . . no
C19 C20 C21 C22 1.4(10) . . . no
C20 C21 C22 C17 -1.0(10) . . . no
P3 C23 C24 C25 175.8(4) . . . no
C24 C23 C28 C27 0.4(10) . . . no
C28 C23 C24 C25 -0.9(9) . . . no
P3 C23 C28 C27 -176.2(6) . . . no
C23 C24 C25 C26 0.5(9) . . . no
C24 C25 C26 C27 0.4(11) . . . no
C25 C26 C27 C28 -0.9(12) . . . no
C26 C27 C28 C23 0.5(12) . . . no
C30 C29 C34 C33 2.4(12) . . . no
P3 C29 C30 C31 -172.4(7) . . . no
P3 C29 C34 C33 172.8(7) . . . no
C34 C29 C30 C31 -1.7(12) . . . no
C29 C30 C31 C32 -0.3(15) . . . no
C30 C31 C32 C33 1.6(16) . . . no
C31 C32 C33 C34 -0.9(16) . . . no
C32 C33 C34 C29 -1.1(15) . . . no
P4 C35 C40 C39 -174.2(4) . . . no
P4 C35 C36 C37 174.5(4) . . . no
C36 C35 C40 C39 -0.2(8) . . . no
C40 C35 C36 C37 0.7(8) . . . no
C35 C36 C37 C38 -1.1(8) . . . no
C36 C37 C38 C39 1.0(8) . . . no
C37 C38 C39 C40 -0.5(8) . . . no
C38 C39 C40 C35 0.1(8) . . . no
P4 C41 C42 C43 178.0(5) . . . no
C42 C41 C46 C45 0.9(8) . . . no
C46 C41 C42 C43 -1.7(9) . . . no
P4 C41 C46 C45 -178.9(4) . . . no
C41 C42 C43 C44 0.5(11) . . . no
C42 C43 C44 C45 1.6(12) . . . no
C43 C44 C45 C46 -2.5(11) . . . no
C44 C45 C46 C41 1.2(9) . . . no
C52 C47 C48 C49 -0.8(8) . . . no
C48 C47 C52 C51 1.0(9) . . . no
P5 C47 C48 C49 178.0(4) . . . no
P5 C47 C52 C51 -177.9(5) . . . no
C47 C48 C49 C50 -0.1(9) . . . no
C48 C49 C50 C51 1.0(11) . . . no
C49 C50 C51 C52 -0.8(12) . . . no
C50 C51 C52 C47 -0.2(11) . . . no
P6 C53 C54 C55 -179.6(5) . . . no
C58 C53 C54 C55 0.6(8) . . . no
P6 C53 C58 C57 179.0(5) . . . no
C54 C53 C58 C57 -1.2(8) . . . no
C53 C54 C55 C56 1.1(11) . . . no
C54 C55 C56 C57 -2.1(12) . . . no
C55 C56 C57 C58 1.4(12) . . . no
C56 C57 C58 C53 0.2(10) . . . no
P6 C59 C60 C61 172.9(5) . . . no
P6 C59 C64 C63 -174.4(4) . . . no
C60 C59 C64 C63 -1.1(8) . . . no
C64 C59 C60 C61 -0.3(9) . . . no
C59 C60 C61 C62 1.1(10) . . . no
C60 C61 C62 C63 -0.4(10) . . . no
C61 C62 C63 C64 -1.0(9) . . . no
C62 C63 C64 C59 1.8(8) . . . no
