#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179457 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/54/4335426.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_4335426
loop_
_publ_author_name
'Sang Ho Lim'
'Seth M. Cohen'
_publ_section_title
;
 Self-Assembled Supramolecular Clusters Based on Phosphines and Coinage
 Metals: Tetrahedra, Helicates, and Mesocates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7862
_journal_page_last               7872
_journal_paper_doi               10.1021/ic302840x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C264 H180 Cu4 I4 P12, 3(C H2 Cl2)'
_chemical_formula_sum            'C267 H186 Cl6 Cu4 I4 P12'
_chemical_formula_weight         4740.31
_chemical_name_common            CH2Cl2@[Cu4(tppepb)4]I4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.8818(15)
_cell_length_b                   49.512(2)
_cell_length_c                   19.2091(9)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.45
_cell_measurement_theta_min      3.01
_cell_volume                     30180(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15310
_diffrn_reflns_theta_full        50.72
_diffrn_reflns_theta_max         50.72
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       block
_exptl_crystal_F_000             9592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         15310
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0616
_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)+(0.1236P)²+30.8811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                11800
_reflns_number_total             15310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302840x_si_002_01.cif
_cod_data_source_block           CH2Cl2@[Cu4[tppepb]4]I4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4335426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.232494(14) -0.509279(11) -1.53349(3) 0.0919(2) Uani 1 1 d . . .
I1 I 0.22865(2) -0.166829(12) -0.63550(3) 0.1208(3) Uani 1 1 d . . .
Cu2 Cu 0.19814(2) -0.475000(18) -1.47684(5) 0.0602(3) Uani 1 1 d . . .
Cu1 Cu 0.18869(3) -0.20036(2) -0.74193(5) 0.0733(3) Uani 1 1 d . C .
P4 P 0.15370(5) -0.49705(3) -1.43730(8) 0.0520(4) Uani 1 1 d . . .
P5 P 0.15787(5) -0.44277(3) -1.56030(9) 0.0585(4) Uani 1 1 d . . .
P1 P 0.23487(5) -0.22356(4) -0.77638(10) 0.0737(5) Uani 1 1 d . . .
P6 P 0.24770(5) -0.45221(4) -1.37715(9) 0.0666(5) Uani 1 1 d . . .
P2 P 0.14899(6) -0.22802(4) -0.70377(10) 0.0837(6) Uani 1 1 d . . .
P3 P 0.14430(5) -0.17864(4) -0.85037(9) 0.0719(5) Uani 1 1 d . . .
C4 C 0.15250(18) -0.44797(11) -1.1966(3) 0.0527(15) Uani 1 1 d . . .
H4 H 0.1788 -0.4570 -1.1808 0.063 Uiso 1 1 calc R . .
C5 C 0.13991(18) -0.47855(13) -1.3733(4) 0.0593(16) Uani 1 1 d . . .
C6 C 0.10285(17) -0.50409(11) -1.5154(3) 0.0472(14) Uani 1 1 d . . .
C7 C 0.10147(18) -0.50932(11) -1.5872(3) 0.0510(15) Uani 1 1 d . . .
H7 H 0.1270 -0.5095 -1.5939 0.061 Uiso 1 1 calc R . .
C8 C 0.12305(18) -0.45034(11) -1.2725(3) 0.0493(14) Uani 1 1 d . . .
C9 C 0.0589(2) -0.41050(12) -1.1007(3) 0.0586(16) Uani 1 1 d . . .
H9 H 0.0425 -0.4257 -1.1263 0.070 Uiso 1 1 calc R . .
C10 C 0.16837(19) -0.52924(13) -1.3878(3) 0.0597(16) Uani 1 1 d . . .
C11 C 0.13274(18) -0.46519(13) -1.3269(3) 0.0538(15) Uani 1 1 d . . .
C12 C 0.10553(19) -0.42027(11) -1.1656(3) 0.0545(15) Uani 1 1 d . . .
C13 C 0.14446(19) -0.43300(12) -1.1446(3) 0.0585(16) Uani 1 1 d . . .
H13 H 0.1654 -0.4312 -1.0938 0.070 Uiso 1 1 calc R . .
C14 C 0.07571(19) -0.42347(12) -1.2416(3) 0.0592(16) Uani 1 1 d . . .
H14 H 0.0489 -0.4151 -1.2572 0.071 Uiso 1 1 calc R . .
C15 C 0.27346(19) -0.47216(16) -1.2926(4) 0.0728(19) Uani 1 1 d . . .
C16 C 0.1242(2) -0.42729(13) -1.5248(3) 0.0613(16) Uani 1 1 d . . .
C17 C 0.13136(19) -0.34237(12) -0.9845(3) 0.0574(16) Uani 1 1 d . . .
C18 C 0.13477(19) -0.34098(14) -1.3156(4) 0.0658(18) Uani 1 1 d . A .
C20 C 0.0703(2) -0.37233(12) -1.0174(3) 0.0612(17) Uani 1 1 d . . .
H20 H 0.0616 -0.3612 -0.9863 0.073 Uiso 1 1 calc R B .
C21 C 0.0620(2) -0.41443(13) -1.4873(3) 0.0578(16) Uani 1 1 d . . .
C22 C 0.25006(18) -0.20471(15) -0.8427(4) 0.0708(19) Uani 1 1 d . D .
C23 C 0.11893(18) -0.38229(11) -1.0713(3) 0.0516(15) Uani 1 1 d . . .
H23 H 0.1442 -0.3781 -1.0764 0.062 Uiso 1 1 calc R B .
C24 C 0.12324(19) -0.21448(15) -0.9827(4) 0.0705(18) Uani 1 1 d . . .
C25 C 0.2051(2) -0.40803(15) -1.3370(4) 0.0663(18) Uani 1 1 d . . .
C26 C 0.0639(2) -0.51420(11) -1.6491(3) 0.0585(16) Uani 1 1 d . . .
H26 H 0.0635 -0.5175 -1.6981 0.070 Uiso 1 1 calc R . .
C27 C 0.12011(19) -0.44986(12) -1.6581(3) 0.0578(16) Uani 1 1 d . . .
C28 C 0.0605(2) -0.38994(14) -1.4510(4) 0.0696(18) Uani 1 1 d . . .
H28 H 0.0836 -0.3777 -1.4358 0.083 Uiso 1 1 calc R . .
C29 C 0.09507(19) -0.40459(11) -1.1106(3) 0.0532(15) Uani 1 1 d . B .
C30 C 0.0051(2) -0.42572(12) -1.0073(3) 0.0601(16) Uani 1 1 d . . .
H30 H 0.0278 -0.4382 -0.9936 0.072 Uiso 1 1 calc R . .
C31 C 0.1503(2) -0.55325(14) -1.4192(4) 0.078(2) Uani 1 1 d . . .
H31 H 0.1298 -0.5537 -1.4707 0.094 Uiso 1 1 calc R . .
C32 C 0.1163(2) -0.30421(14) -1.2449(4) 0.078(2) Uani 1 1 d . A .
H32 H 0.1382 -0.3102 -1.1984 0.093 Uiso 1 1 calc R . .
C33 C 0.14390(19) -0.36222(15) -1.2652(4) 0.0695(18) Uani 1 1 d . . .
H33 H 0.1344 -0.3617 -1.2255 0.083 Uiso 1 1 calc R . .
C34 C 0.2673(2) -0.16191(19) -0.8788(6) 0.096(3) Uani 1 1 d . D .
H34 H 0.2721 -0.1431 -0.8694 0.115 Uiso 1 1 calc R . .
C35 C 0.2722(2) -0.46710(16) -1.2241(5) 0.080(2) Uani 1 1 d . . .
H35 H 0.2573 -0.4517 -1.2190 0.097 Uiso 1 1 calc R . .
C36 C 0.02717(18) -0.50912(12) -1.5686(3) 0.0560(16) Uani 1 1 d . . .
H36 H 0.0015 -0.5091 -1.5625 0.067 Uiso 1 1 calc R . .
C37 C 0.2583(2) -0.17749(17) -0.8289(4) 0.076(2) Uani 1 1 d . . .
H37 H 0.2577 -0.1695 -0.7843 0.092 Uiso 1 1 calc R D .
C38 C 0.0842(2) -0.43832(12) -1.2937(3) 0.0571(16) Uani 1 1 d . . .
H38 H 0.0633 -0.4403 -1.3444 0.069 Uiso 1 1 calc R . .
C39 C 0.04562(19) -0.39471(12) -1.0540(3) 0.0552(16) Uani 1 1 d . B .
C40 C 0.2007(2) -0.52957(14) -1.3132(4) 0.0744(19) Uani 1 1 d . . .
H40 H 0.2149 -0.5133 -1.2904 0.089 Uiso 1 1 calc R . .
C41 C 0.1618(2) -0.14840(15) -0.8808(4) 0.079(2) Uani 1 1 d . C .
C42 C 0.06549(19) -0.50398(11) -1.5063(3) 0.0538(16) Uani 1 1 d . . .
H42 H 0.0659 -0.5004 -1.4574 0.065 Uiso 1 1 calc R . .
C43 C 0.0576(3) -0.16638(19) -0.9180(5) 0.106(3) Uani 1 1 d . . .
H43 H 0.0577 -0.1710 -0.9660 0.127 Uiso 1 1 calc R C .
C44 C 0.0978(2) -0.42086(12) -1.5042(3) 0.0576(16) Uani 1 1 d . . .
C45 C 0.1396(3) -0.2601(3) -1.1219(6) 0.0695(14) Uani 0.737(17) 1 d P A 1
H45 H 0.1622 -0.2668 -1.1324 0.083 Uiso 0.737(17) 1 calc PR A 1
C46 C 0.1086(3) -0.24312(18) -0.7815(5) 0.100(3) Uani 1 1 d . C .
C47 C 0.1666(2) -0.38426(13) -1.2710(4) 0.0662(17) Uani 1 1 d . . .
H47 H 0.1724 -0.3988 -1.2357 0.079 Uiso 1 1 calc R . .
C48 C 0.1327(2) -0.46487(13) -1.7040(4) 0.0639(17) Uani 1 1 d . . .
H48 H 0.1609 -0.4713 -1.6841 0.077 Uiso 1 1 calc R . .
C49 C 0.25215(19) -0.21613(17) -0.9067(5) 0.079(2) Uani 1 1 d . . .
H49 H 0.2465 -0.2348 -0.9169 0.094 Uiso 1 1 calc R D .
C50 C 0.0765(3) -0.2433(2) -1.0884(6) 0.0695(14) Uani 0.737(17) 1 d P A 1
H50 H 0.0544 -0.2389 -1.0738 0.083 Uiso 0.737(17) 1 calc PR A 1
C51 C 0.02733(19) -0.51429(11) -1.6395(3) 0.0529(15) Uani 1 1 d . . .
H51 H 0.0015 -0.5179 -1.6821 0.064 Uiso 1 1 calc R . .
C52 C 0.0920(2) -0.28173(16) -1.2441(4) 0.089(2) Uani 1 1 d . . .
C53 C 0.1061(2) -0.47104(13) -1.7784(4) 0.0721(19) Uani 1 1 d . . .
H53 H 0.1159 -0.4816 -1.8091 0.087 Uiso 1 1 calc R . .
C54 C 0.1474(3) -0.2439(3) -1.0606(6) 0.0695(14) Uani 0.737(17) 1 d P A 1
H54 H 0.1760 -0.2405 -1.0270 0.083 Uiso 0.737(17) 1 calc PR A 1
C55 C -0.0118(2) -0.25062(19) -1.0271(4) 0.101(3) Uani 1 1 d . . .
H55 H -0.0301 -0.2378 -1.0616 0.121 Uiso 1 1 calc R . .
C56 C 0.00750(19) -0.40132(11) -1.0421(3) 0.0526(15) Uani 1 1 d . . .
C57 C 0.1494(2) -0.34166(15) -1.3722(5) 0.081(2) Uani 1 1 d . . .
H57 H 0.1436 -0.3270 -1.4070 0.097 Uiso 1 1 calc R . .
C58 C 0.2117(2) -0.55361(17) -1.2733(4) 0.088(2) Uani 1 1 d . . .
H58 H 0.2332 -0.5537 -1.2227 0.106 Uiso 1 1 calc R . .
C59 C 0.1616(3) -0.57713(15) -1.3769(5) 0.102(3) Uani 1 1 d . . .
H59 H 0.1475 -0.5935 -1.3987 0.122 Uiso 1 1 calc R . .
C60 C 0.1069(2) -0.36610(12) -1.0252(3) 0.0563(16) Uani 1 1 d . B .
C61 C 0.1888(2) -0.41585(15) -1.5703(4) 0.0723(19) Uani 1 1 d . . .
C62 C 0.0680(4) -0.2597(2) -1.1499(7) 0.0695(14) Uani 0.737(17) 1 d P A 1
H62 H 0.0401 -0.2660 -1.1786 0.083 Uiso 0.737(17) 1 calc PR A 1
C63 C 0.0756(2) -0.30922(15) -1.3788(4) 0.095(3) Uani 1 1 d . A .
H63 H 0.0698 -0.3189 -1.4249 0.114 Uiso 1 1 calc R . .
C64 C 0.18090(18) -0.38524(14) -1.3282(4) 0.0626(17) Uani 1 1 d . . .
C65 C 0.0470(2) -0.2597(2) -0.9092(4) 0.102(3) Uani 1 1 d . C .
C66 C 0.3013(3) -0.40947(18) -1.3732(4) 0.090(2) Uani 1 1 d . . .
H66 H 0.2857 -0.3989 -1.3528 0.108 Uiso 1 1 calc R . .
C67 C 0.0289(2) -0.43210(13) -1.5075(3) 0.0583(16) Uani 1 1 d . . .
H67 H 0.0296 -0.4487 -1.5317 0.070 Uiso 1 1 calc R . .
C68 C 0.0194(2) -0.24179(18) -0.9601(4) 0.099(3) Uani 1 1 d . . .
H68 H 0.0219 -0.2230 -0.9486 0.118 Uiso 1 1 calc R . .
C69 C 0.2257(3) -0.42133(18) -1.5765(4) 0.092(2) Uani 1 1 d . . .
H69 H 0.2340 -0.4397 -1.5748 0.110 Uiso 1 1 calc R . .
C70 C 0.1089(2) -0.31761(13) -1.3113(4) 0.075(2) Uani 1 1 d . . .
C71 C 0.0798(2) -0.44034(18) -1.6885(4) 0.097(3) Uani 1 1 d . . .
H71 H 0.0704 -0.4293 -1.6582 0.117 Uiso 1 1 calc R . .
C72 C 0.0590(2) -0.27403(16) -1.3121(4) 0.107(3) Uani 1 1 d . A .
H72 H 0.0415 -0.2593 -1.3119 0.129 Uiso 1 1 calc R . .
C73 C 0.1751(2) -0.29717(13) -0.9043(4) 0.0640(17) Uani 1 1 d . . .
C74 C 0.2141(2) -0.25309(15) -0.8291(4) 0.076(2) Uani 1 1 d . B .
C75 C 0.2909(2) -0.43567(17) -1.3899(4) 0.082(2) Uani 1 1 d . . .
C76 C 0.0941(2) -0.16843(14) -0.8517(4) 0.078(2) Uani 1 1 d . C .
C77 C 0.22499(19) -0.42592(15) -1.3472(4) 0.0662(18) Uani 1 1 d . . .
C78 C 0.1222(2) -0.21375(17) -0.6487(4) 0.1591(19) Uani 1 1 d G C .
C128 C 0.0804(2) -0.21960(16) -0.6649(4) 0.1591(19) Uani 1 1 d G . .
H128 H 0.0648 -0.2314 -0.7059 0.191 Uiso 1 1 calc R C .
C144 C 0.06133(19) -0.20817(17) -0.6211(4) 0.1591(19) Uani 1 1 d G C .
H144 H 0.0327 -0.2122 -0.6322 0.191 Uiso 1 1 calc R . .
C152 C 0.0841(2) -0.19089(17) -0.5611(4) 0.1591(19) Uani 1 1 d G . .
H152 H 0.0711 -0.1831 -0.5312 0.191 Uiso 1 1 calc R C .
C125 C 0.1260(2) -0.18503(16) -0.5449(4) 0.1591(19) Uani 1 1 d G C .
H125 H 0.1415 -0.1732 -0.5039 0.191 Uiso 1 1 calc R . .
C124 C 0.14499(19) -0.19646(18) -0.5887(4) 0.1591(19) Uani 1 1 d G . .
H124 H 0.1736 -0.1925 -0.5776 0.191 Uiso 1 1 calc R C .
C79 C 0.1925(3) -0.57703(17) -1.3049(4) 0.097(2) Uani 1 1 d . . .
H79 H 0.2006 -0.5934 -1.2767 0.116 Uiso 1 1 calc R . .
C80 C 0.1295(2) -0.19898(16) -0.9317(4) 0.077(2) Uani 1 1 d . A .
C81 C 0.0261(2) -0.38376(13) -1.4376(4) 0.0671(17) Uani 1 1 d . . .
H81 H 0.0252 -0.3671 -1.4140 0.080 Uiso 1 1 calc R . .
C82 C 0.0511(2) -0.28728(16) -1.3801(4) 0.101(3) Uani 1 1 d . . .
C83 C 0.0810(3) -0.25049(18) -0.8394(4) 0.103(3) Uani 1 1 d . . .
C84 C 0.0525(3) -0.4465(2) -1.7625(5) 0.126(4) Uani 1 1 d . . .
H84 H 0.0243 -0.4400 -1.7821 0.151 Uiso 1 1 calc R . .
C85 C 0.2625(2) -0.2004(3) -0.9558(5) 0.100(3) Uani 1 1 d . D .
H85 H 0.2647 -0.2084 -0.9989 0.120 Uiso 1 1 calc R . .
C87 C 0.2696(2) -0.1730(2) -0.9424(5) 0.093(2) Uani 1 1 d . . .
H87 H 0.2760 -0.1621 -0.9768 0.111 Uiso 1 1 calc R D .
C88 C 0.0651(2) -0.46179(15) -1.8080(4) 0.080(2) Uani 1 1 d . . .
H88 H 0.0461 -0.4660 -1.8590 0.096 Uiso 1 1 calc R . .
C89 C 0.2939(3) -0.4957(2) -1.2990(5) 0.105(3) Uani 1 1 d . . .
H89 H 0.2949 -0.4996 -1.3467 0.126 Uiso 1 1 calc R . .
C91 C 0.1724(2) -0.36349(16) -1.3788(4) 0.078(2) Uani 1 1 d . . .
H91 H 0.1825 -0.3637 -1.4178 0.093 Uiso 1 1 calc R . .
C93 C 0.1105(3) -0.31797(18) -0.9898(5) 0.0774(14) Uani 0.767(7) 1 d P B 1
H93 H 0.0812 -0.3166 -1.0218 0.093 Uiso 0.767(7) 1 calc PR B 1
C94 C 0.1594(3) -0.14452(19) -0.9523(5) 0.101(3) Uani 1 1 d . . .
H94 H 0.1485 -0.1584 -0.9897 0.121 Uiso 1 1 calc R C .
C95 C 0.1969(2) -0.27316(17) -0.8629(4) 0.079(2) Uani 1 1 d . B .
C96 C -0.0174(2) -0.27751(18) -1.0461(4) 0.107(3) Uani 1 1 d . . .
C97 C 0.1177(4) -0.2326(4) -1.0449(11) 0.0695(14) Uani 0.737(17) 1 d P A 1
C98 C 0.3130(2) -0.45119(19) -1.4212(5) 0.111(3) Uani 1 1 d . . .
H98 H 0.3061 -0.4696 -1.4337 0.133 Uiso 1 1 calc R . .
C99 C 0.1326(3) -0.29529(18) -0.9479(5) 0.0774(14) Uani 0.767(7) 1 d P B 1
H99 H 0.1182 -0.2788 -0.9499 0.093 Uiso 0.767(7) 1 calc PR B 1
C100 C 0.1732(3) -0.34322(18) -0.9413(5) 0.0774(14) Uani 0.800(7) 1 d P B 1
H100 H 0.1878 -0.3596 -0.9396 0.093 Uiso 0.800(7) 1 calc PR B 1
C101 C 0.0410(3) -0.2866(2) -0.9230(5) 0.130(4) Uani 1 1 d . . .
H101 H 0.0584 -0.2991 -0.8860 0.156 Uiso 1 1 calc R C .
C102 C 0.1889(3) -0.1000(2) -0.9164(7) 0.143(4) Uani 1 1 d . . .
H102 H 0.1972 -0.0832 -0.9299 0.172 Uiso 1 1 calc R C .
C103 C 0.3128(3) -0.5135(2) -1.2389(6) 0.120(3) Uani 1 1 d . . .
H103 H 0.3259 -0.5297 -1.2448 0.144 Uiso 1 1 calc R . .
C104 C 0.3119(3) -0.5070(2) -1.1707(7) 0.123(3) Uani 1 1 d . . .
H104 H 0.3252 -0.5187 -1.1284 0.148 Uiso 1 1 calc R . .
C105 C 0.1799(3) -0.12786(18) -0.8259(5) 0.119(3) Uani 1 1 d . . .
H105 H 0.1835 -0.1308 -0.7747 0.142 Uiso 1 1 calc R C .
C106 C 0.2516(3) -0.4019(2) -1.5851(5) 0.103(3) Uani 1 1 d . . .
H106 H 0.2762 -0.4066 -1.5920 0.123 Uiso 1 1 calc R . .
C107 C 0.3339(4) -0.3975(2) -1.3850(6) 0.130(3) Uani 1 1 d . . .
H107 H 0.3403 -0.3789 -1.3737 0.156 Uiso 1 1 calc R . .
C108 C 0.0563(5) -0.1516(3) -0.7796(8) 0.150(4) Uani 1 1 d . C .
H108 H 0.0557 -0.1461 -0.7327 0.180 Uiso 1 1 calc R . .
C110 C 0.1756(4) -0.2572(2) -0.6538(6) 0.149(5) Uani 0.556(14) 1 d PG C 1
C132 C 0.1724(4) -0.2821(2) -0.6894(5) 0.149(5) Uani 0.556(14) 1 d PG C 1
H132 H 0.1523 -0.2846 -0.7407 0.179 Uiso 0.556(14) 1 calc PR C 1
C17A C 0.1985(5) -0.30325(19) -0.6500(6) 0.149(5) Uani 0.556(14) 1 d PG C 1
H17A H 0.1963 -0.3202 -0.6743 0.179 Uiso 0.556(14) 1 calc PR C 1
C86 C 0.2278(4) -0.2996(2) -0.5749(6) 0.149(5) Uani 0.556(14) 1 d PG C 1
H86 H 0.2457 -0.3141 -0.5480 0.179 Uiso 0.556(14) 1 calc PR C 1
C136 C 0.2310(4) -0.2747(2) -0.5393(5) 0.149(5) Uani 0.556(14) 1 d PG C 1
H136 H 0.2511 -0.2722 -0.4880 0.179 Uiso 0.556(14) 1 calc PR C 1
C138 C 0.2049(5) -0.25353(19) -0.5788(6) 0.149(5) Uani 0.556(14) 1 d PG C 1
H138 H 0.2071 -0.2365 -0.5544 0.179 Uiso 0.556(14) 1 calc PR C 1
C11B C 0.1783(5) -0.2584(3) -0.6446(9) 0.143(6) Uani 0.444(14) 1 d PG C 2
C1A C 0.2093(6) -0.2709(3) -0.6611(9) 0.143(6) Uani 0.444(14) 1 d PG C 2
H1A H 0.2139 -0.2654 -0.7043 0.171 Uiso 0.444(14) 1 calc PR C 2
C17B C 0.2334(5) -0.2915(3) -0.6142(11) 0.143(6) Uani 0.444(14) 1 d PG C 2
H17B H 0.2545 -0.3001 -0.6254 0.171 Uiso 0.444(14) 1 calc PR C 2
C86B C 0.2266(5) -0.2996(3) -0.5508(9) 0.143(6) Uani 0.444(14) 1 d PG C 2
H86B H 0.2432 -0.3137 -0.5188 0.171 Uiso 0.444(14) 1 calc PR C 2
C1B C 0.1957(6) -0.2870(3) -0.5344(8) 0.143(6) Uani 0.444(14) 1 d PG C 2
H1B H 0.1911 -0.2925 -0.4911 0.171 Uiso 0.444(14) 1 calc PR C 2
C1C C 0.1716(5) -0.2664(3) -0.5813(10) 0.143(6) Uani 0.444(14) 1 d PG C 2
H1C H 0.1504 -0.2578 -0.5701 0.171 Uiso 0.444(14) 1 calc PR C 2
C111 C 0.2405(5) -0.3759(3) -1.5835(6) 0.140(4) Uani 1 1 d . . .
H111 H 0.2581 -0.3620 -1.5879 0.168 Uiso 1 1 calc R . .
C112 C 0.2926(3) -0.4841(2) -1.1603(5) 0.109(3) Uani 1 1 d . . .
H112 H 0.2929 -0.4799 -1.1118 0.130 Uiso 1 1 calc R . .
C113 C 0.2048(5) -0.3693(2) -1.5757(8) 0.168(5) Uani 1 1 d . . .
H113 H 0.1978 -0.3508 -1.5748 0.201 Uiso 1 1 calc R . .
C114 C 0.0209(4) -0.1505(3) -0.8471(11) 0.164(5) Uani 1 1 d . . .
H114 H -0.0048 -0.1446 -0.8461 0.197 Uiso 1 1 calc R C .
C115 C 0.3462(3) -0.4388(3) -1.4340(7) 0.146(4) Uani 1 1 d . . .
H115 H 0.3609 -0.4488 -1.4573 0.176 Uiso 1 1 calc R . .
C116 C 0.1732(3) -0.1201(3) -0.9713(6) 0.130(3) Uani 1 1 d . C .
H116 H 0.1717 -0.1174 -1.0213 0.156 Uiso 1 1 calc R . .
C117 C 0.1780(3) -0.3890(2) -1.5689(5) 0.110(3) Uani 1 1 d . . .
H117 H 0.1530 -0.3841 -1.5635 0.132 Uiso 1 1 calc R . .
C118 C 0.0930(3) -0.16111(19) -0.7827(6) 0.117(3) Uani 1 1 d . . .
H118 H 0.1178 -0.1627 -0.7366 0.140 Uiso 1 1 calc R C .
C119 C 0.0210(3) -0.1575(3) -0.9139(8) 0.143(4) Uani 1 1 d . C .
H119 H -0.0043 -0.1563 -0.9593 0.172 Uiso 1 1 calc R . .
C121 C 0.1926(4) -0.1037(2) -0.8450(6) 0.152(5) Uani 1 1 d . C .
H121 H 0.2039 -0.0898 -0.8078 0.182 Uiso 1 1 calc R . .
C122 C 0.3570(3) -0.4128(3) -1.4133(7) 0.148(4) Uani 1 1 d . . .
H122 H 0.3807 -0.4051 -1.4183 0.178 Uiso 1 1 calc R . .
C123 C 0.1961(3) -0.32112(18) -0.8991(5) 0.0774(14) Uani 0.800(7) 1 d P B 1
H123 H 0.2253 -0.3226 -0.8675 0.093 Uiso 0.800(7) 1 calc PR B 1
C129 C 0.0089(3) -0.2959(2) -0.9925(5) 0.141(4) Uani 1 1 d . C .
H129 H 0.0052 -0.3148 -1.0026 0.169 Uiso 1 1 calc R . .
C4A C 0.0978(4) -0.2669(3) -1.1695(7) 0.0695(14) Uani 0.737(17) 1 d P A 1
C5A C 0.2862(2) -0.2345(2) -0.7047(5) 0.127(3) Uani 0.646(10) 1 d PG D 1
C12A C 0.3126(3) -0.2508(2) -0.7242(4) 0.127(3) Uani 0.646(10) 1 d PG D 1
H12A H 0.3045 -0.2561 -0.7760 0.152 Uiso 0.646(10) 1 calc PR D 1
C14A C 0.3508(3) -0.2595(2) -0.6681(5) 0.127(3) Uani 0.646(10) 1 d PG D 1
H14A H 0.3689 -0.2707 -0.6814 0.152 Uiso 0.646(10) 1 calc PR D 1
C7A C 0.3626(2) -0.2518(2) -0.5923(5) 0.127(3) Uani 0.646(10) 1 d PG D 1
H7A H 0.3887 -0.2578 -0.5539 0.152 Uiso 0.646(10) 1 calc PR D 1
C6A C 0.3362(3) -0.2355(2) -0.5728(4) 0.127(3) Uani 0.646(10) 1 d PG D 1
H6A H 0.3443 -0.2303 -0.5210 0.152 Uiso 0.646(10) 1 calc PR D 1
C8A C 0.2980(3) -0.2268(2) -0.6290(5) 0.127(3) Uani 0.646(10) 1 d PG D 1
H8A H 0.2800 -0.2156 -0.6156 0.152 Uiso 0.646(10) 1 calc PR D 1
C5B C 0.2825(3) -0.2380(3) -0.7033(9) 0.117(6) Uani 0.354(10) 1 d PG D 2
C3 C 0.2804(3) -0.2614(3) -0.6651(10) 0.117(6) Uani 0.354(10) 1 d PG D 2
H3 H 0.2542 -0.2703 -0.6785 0.141 Uiso 0.354(10) 1 calc PR D 2
C19 C 0.3167(4) -0.2717(3) -0.6071(9) 0.117(6) Uani 0.354(10) 1 d PG D 2
H19 H 0.3152 -0.2877 -0.5809 0.141 Uiso 0.354(10) 1 calc PR D 2
C7B C 0.3550(3) -0.2587(3) -0.5873(9) 0.117(6) Uani 0.354(10) 1 d PG D 2
H7B H 0.3798 -0.2658 -0.5477 0.141 Uiso 0.354(10) 1 calc PR D 2
C2 C 0.3572(3) -0.2353(3) -0.6256(10) 0.117(6) Uani 0.354(10) 1 d PG D 2
H2 H 0.3834 -0.2264 -0.6121 0.141 Uiso 0.354(10) 1 calc PR D 2
C1 C 0.3209(4) -0.2250(3) -0.6836(10) 0.117(6) Uani 0.354(10) 1 d PG D 2
H1 H 0.3224 -0.2090 -0.7097 0.141 Uiso 0.354(10) 1 calc PR D 2
Cl1 Cl 0.00058(13) -0.32101(8) -1.1772(2) 0.0933(11) Uani 0.50 1 d PD E -1
Cl2 Cl -0.01070(15) -0.36231(11) -1.2897(2) 0.1105(14) Uani 0.50 1 d PD E -1
C1S C 0.0275(4) -0.3419(3) -1.2169(9) 0.096(5) Uani 0.50 1 d PD E -1
H1SA H 0.0479 -0.3535 -1.1766 0.115 Uiso 0.50 1 calc PR E -1
H1SB H 0.0431 -0.3307 -1.2392 0.115 Uiso 0.50 1 calc PR E -1
Cl3 Cl 0.24033(12) -0.40210(8) -0.9686(3) 0.1931(14) Uani 1 1 d . . .
Cl4 Cl 0.3158(3) -0.4315(2) -0.8804(7) 0.317(7) Uani 0.696(9) 1 d P F 1
C2S C 0.2616(4) -0.4294(3) -0.9131(11) 0.215(7) Uani 1 1 d . F 1
H2SA H 0.2489 -0.4459 -0.9428 0.258 Uiso 1 1 calc R F 1
H2SB H 0.2543 -0.4289 -0.8685 0.258 Uiso 1 1 calc R F 1
C1D C 0.1482(11) -0.3402(7) -0.900(2) 0.0774(14) Uani 0.200(7) 1 d P B 2
H1D H 0.1456 -0.3550 -0.8712 0.093 Uiso 0.200(7) 1 calc PR B 2
C1E C 0.1690(11) -0.3153(7) -0.862(2) 0.0774(14) Uani 0.200(7) 1 d P B 2
H1E H 0.1776 -0.3127 -0.8084 0.093 Uiso 0.200(7) 1 calc PR B 2
C93A C 0.1353(10) -0.3210(6) -1.0192(19) 0.0774(14) Uani 0.233(7) 1 d P B 2
H93A H 0.1230 -0.3212 -1.0735 0.093 Uiso 0.233(7) 1 calc PR B 2
C99A C 0.1560(10) -0.2981(6) -0.9830(18) 0.0774(14) Uani 0.233(7) 1 d P B 2
H99A H 0.1571 -0.2829 -1.0121 0.093 Uiso 0.233(7) 1 calc PR B 2
Cl4A Cl 0.3001(6) -0.4109(6) -0.8187(16) 0.317(7) Uani 0.304(9) 1 d P F 2
C4B C 0.1060(11) -0.2625(8) -1.182(2) 0.0695(14) Uani 0.263(17) 1 d P A 2
C45A C 0.1434(9) -0.2477(7) -1.1423(17) 0.0695(14) Uani 0.263(17) 1 d P A 2
H45A H 0.1653 -0.2487 -1.1594 0.083 Uiso 0.263(17) 1 calc PR A 2
C62A C 0.0681(10) -0.2509(6) -1.1664(18) 0.0695(14) Uani 0.263(17) 1 d P A 2
H62A H 0.0408 -0.2560 -1.2026 0.083 Uiso 0.263(17) 1 calc PR A 2
C50A C 0.0689(10) -0.2348(6) -1.1091(17) 0.0695(14) Uani 0.263(17) 1 d P A 2
H50A H 0.0445 -0.2264 -1.1086 0.083 Uiso 0.263(17) 1 calc PR A 2
C97A C 0.1094(11) -0.2319(12) -1.050(3) 0.0695(14) Uani 0.263(17) 1 d P A 2
C54A C 0.1493(9) -0.2318(7) -1.0789(16) 0.0695(14) Uani 0.263(17) 1 d P A 2
H54A H 0.1742 -0.2215 -1.0532 0.083 Uiso 0.263(17) 1 calc PR A 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'
P P 0.2955 0.4335 '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'
I I -0.3257 6.8362 '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
P4 Cu2 P6 110.04(7) . .
P4 Cu2 P5 105.34(6) . .
P6 Cu2 P5 105.95(7) . .
P4 Cu2 I2 109.15(5) . .
P6 Cu2 I2 111.07(5) . .
P5 Cu2 I2 115.07(5) . .
P2 Cu1 P3 107.74(7) . .
P2 Cu1 P1 112.76(8) . .
P3 Cu1 P1 105.34(7) . .
P2 Cu1 I1 109.67(6) . .
P3 Cu1 I1 111.24(6) . .
P1 Cu1 I1 110.02(6) . .
C5 P4 C10 101.0(3) . .
C5 P4 C6 102.8(3) . .
C10 P4 C6 103.3(3) . .
C5 P4 Cu2 114.1(2) . .
C10 P4 Cu2 120.9(2) . .
C6 P4 Cu2 112.57(19) . .
C16 P5 C61 104.4(3) . .
C16 P5 C27 99.7(3) . .
C61 P5 C27 104.2(3) . .
C16 P5 Cu2 110.3(2) . .
C61 P5 Cu2 112.1(3) . .
C27 P5 Cu2 123.9(2) . .
C74 P1 C5B 98.3(6) . .
C74 P1 C22 101.1(3) . .
C5B P1 C22 107.6(6) . .
C74 P1 C5A 103.2(4) . .
C22 P1 C5A 101.5(4) . .
C74 P1 Cu1 114.4(2) . .
C5B P1 Cu1 120.1(7) . .
C22 P1 Cu1 112.8(3) . .
C5A P1 Cu1 121.1(3) . .
C77 P6 C15 103.8(3) . .
C77 P6 C75 103.0(3) . .
C15 P6 C75 103.8(3) . .
C77 P6 Cu2 111.0(2) . .
C15 P6 Cu2 114.1(2) . .
C75 P6 Cu2 119.5(2) . .
C46 P2 C110 99.8(5) . .
C46 P2 C78 103.7(4) . .
C110 P2 C78 106.4(6) . .
C46 P2 C11B 102.5(6) . .
C78 P2 C11B 103.8(6) . .
C46 P2 Cu1 111.5(3) . .
C110 P2 Cu1 114.5(6) . .
C78 P2 Cu1 118.8(3) . .
C11B P2 Cu1 114.7(6) . .
C80 P3 C41 101.7(3) . .
C80 P3 C76 102.9(3) . .
C41 P3 C76 102.6(3) . .
C80 P3 Cu1 112.4(3) . .
C41 P3 Cu1 119.6(2) . .
C76 P3 Cu1 115.4(2) . .
C13 C4 C8 121.7(5) . .
C13 C4 H4 119.2 . .
C8 C4 H4 119.2 . .
C11 C5 P4 176.2(6) . .
C7 C6 C42 118.8(5) . .
C7 C6 P4 118.4(4) . .
C42 C6 P4 122.8(4) . .
C26 C7 C6 121.4(6) . .
C26 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C38 C8 C4 118.6(5) . .
C38 C8 C11 120.6(5) . .
C4 C8 C11 120.8(5) . .
C29 C9 C39 122.1(6) . .
C29 C9 H9 119.0 . .
C39 C9 H9 119.0 . .
C31 C10 C40 117.9(6) . .
C31 C10 P4 123.8(5) . .
C40 C10 P4 118.4(5) . .
C5 C11 C8 177.6(7) . .
C13 C12 C14 117.5(5) . .
C13 C12 C29 122.1(5) . .
C14 C12 C29 120.4(6) . .
C4 C13 C12 120.3(5) . .
C4 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C38 C14 C12 121.9(6) . .
C38 C14 H14 119.1 . .
C12 C14 H14 119.1 . .
C35 C15 C89 117.6(7) . .
C35 C15 P6 124.8(6) . .
C89 C15 P6 117.5(6) . .
C44 C16 P5 168.9(6) . .
C93A C17 C100 91.3(15) . .
C93A C17 C93 54.1(14) . .
C100 C17 C93 118.2(7) . .
C93A C17 C60 122.9(14) . .
C100 C17 C60 122.9(6) . .
C93 C17 C60 118.9(6) . .
C93A C17 C1D 115.4(19) . .
C100 C17 C1D 59.4(14) . .
C93 C17 C1D 88.7(14) . .
C60 C17 C1D 121.2(14) . .
C33 C18 C57 118.9(6) . .
C33 C18 C70 121.6(7) . .
C57 C18 C70 119.4(7) . .
C60 C20 C39 121.7(6) . .
C60 C20 H20 119.2 . .
C39 C20 H20 119.2 . .
C67 C21 C28 119.4(6) . .
C67 C21 C44 119.9(6) . .
C28 C21 C44 120.7(6) . .
C37 C22 C49 119.1(7) . .
C37 C22 P1 117.6(6) . .
C49 C22 P1 123.3(6) . .
C60 C23 C29 122.1(6) . .
C60 C23 H23 118.9 . .
C29 C23 H23 118.9 . .
C80 C24 C97 176.8(10) . .
C80 C24 C97A 171.6(15) . .
C77 C25 C64 176.6(8) . .
C51 C26 C7 119.5(6) . .
C51 C26 H26 120.2 . .
C7 C26 H26 120.2 . .
C48 C27 C71 117.7(6) . .
C48 C27 P5 118.9(5) . .
C71 C27 P5 123.3(5) . .
C81 C28 C21 120.1(6) . .
C81 C28 H28 120.0 . .
C21 C28 H28 120.0 . .
C9 C29 C23 117.7(5) . .
C9 C29 C12 119.9(5) . .
C23 C29 C12 122.3(5) . .
C67 C30 C56 121.8(6) 2_552 .
C67 C30 H30 119.1 2_552 .
C56 C30 H30 119.1 . .
C10 C31 C59 121.0(6) . .
C10 C31 H31 119.5 . .
C59 C31 H31 119.5 . .
C70 C32 C52 121.1(6) . .
C70 C32 H32 119.5 . .
C52 C32 H32 119.5 . .
C18 C33 C47 121.4(7) . .
C18 C33 H33 119.3 . .
C47 C33 H33 119.3 . .
C37 C34 C87 120.9(9) . .
C37 C34 H34 119.5 . .
C87 C34 H34 119.5 . .
C15 C35 C112 121.6(7) . .
C15 C35 H35 119.2 . .
C112 C35 H35 119.2 . .
C51 C36 C42 118.8(6) . .
C51 C36 H36 120.6 . .
C42 C36 H36 120.6 . .
C34 C37 C22 120.5(8) . .
C34 C37 H37 119.8 . .
C22 C37 H37 119.8 . .
C14 C38 C8 120.1(5) . .
C14 C38 H38 120.0 . .
C8 C38 H38 120.0 . .
C20 C39 C9 117.7(6) . .
C20 C39 C56 120.1(5) . .
C9 C39 C56 122.1(5) . .
C58 C40 C10 119.7(7) . .
C58 C40 H40 120.1 . .
C10 C40 H40 120.1 . .
C94 C41 C105 118.3(8) . .
C94 C41 P3 124.1(6) . .
C105 C41 P3 117.6(6) . .
C6 C42 C36 120.4(5) . .
C6 C42 H42 119.8 . .
C36 C42 H42 119.8 . .
C76 C43 C119 119.3(9) . .
C76 C43 H43 120.3 . .
C119 C43 H43 120.3 . .
C16 C44 C21 173.2(6) . .
C54 C45 C4A 119.2(10) . .
C54 C45 H45 120.4 . .
C4A C45 H45 120.4 . .
C83 C46 P2 171.7(8) . .
C33 C47 C64 120.0(6) . .
C33 C47 H47 120.0 . .
C64 C47 H47 120.0 . .
C27 C48 C53 122.4(6) . .
C27 C48 H48 118.8 . .
C53 C48 H48 118.8 . .
C22 C49 C85 120.1(8) . .
C22 C49 H49 120.0 . .
C85 C49 H49 120.0 . .
C62 C50 C97 122.1(12) . .
C62 C50 H50 118.9 . .
C97 C50 H50 118.9 . .
C26 C51 C36 121.2(5) . .
C26 C51 H51 119.4 . .
C36 C51 H51 119.4 . .
C72 C52 C32 118.4(6) . .
C72 C52 C4B 117.5(16) . .
C32 C52 C4B 122.1(15) . .
C72 C52 C4A 118.7(7) . .
C32 C52 C4A 122.6(7) . .
C48 C53 C88 119.3(6) . .
C48 C53 H53 120.3 . .
C88 C53 H53 120.3 . .
C97 C54 C45 123.8(11) . .
C97 C54 H54 118.1 . .
C45 C54 H54 118.1 . .
C68 C55 C96 122.0(8) . .
C68 C55 H55 119.0 . .
C96 C55 H55 119.0 . .
C81 C56 C30 117.8(6) 2_552 .
C81 C56 C39 122.1(5) 2_552 .
C30 C56 C39 120.0(6) . .
C18 C57 C91 120.7(7) . .
C18 C57 H57 119.7 . .
C91 C57 H57 119.7 . .
C79 C58 C40 121.3(7) . .
C79 C58 H58 119.4 . .
C40 C58 H58 119.4 . .
C79 C59 C31 120.2(7) . .
C79 C59 H59 119.9 . .
C31 C59 H59 119.9 . .
C20 C60 C23 118.7(5) . .
C20 C60 C17 118.7(5) . .
C23 C60 C17 122.6(6) . .
C69 C61 C117 117.6(7) . .
C69 C61 P5 119.8(6) . .
C117 C61 P5 122.5(7) . .
C4A C62 C50 120.3(11) . .
C4A C62 H62 119.8 . .
C50 C62 H62 119.8 . .
C82 C63 C70 121.5(6) . .
C82 C63 H63 119.3 . .
C70 C63 H63 119.3 . .
C47 C64 C91 118.9(6) . .
C47 C64 C25 122.4(7) . .
C91 C64 C25 118.7(6) . .
C101 C65 C68 119.2(7) . .
C101 C65 C83 119.4(8) . .
C68 C65 C83 121.2(9) . .
C75 C66 C107 122.1(9) . .
C75 C66 H66 118.9 . .
C107 C66 H66 118.9 . .
C30 C67 C21 119.7(6) 2_552 .
C30 C67 H67 120.1 2_552 .
C21 C67 H67 120.1 . .
C55 C68 C65 120.8(9) . .
C55 C68 H68 119.6 . .
C65 C68 H68 119.6 . .
C61 C69 C106 124.1(9) . .
C61 C69 H69 117.9 . .
C106 C69 H69 117.9 . .
C32 C70 C63 119.0(6) . .
C32 C70 C18 123.1(6) . .
C63 C70 C18 118.0(6) . .
C27 C71 C84 120.8(7) . .
C27 C71 H71 119.6 . .
C84 C71 H71 119.6 . .
C82 C72 C52 121.4(7) . .
C82 C72 H72 119.3 . .
C52 C72 H72 119.3 . .
C1E C73 C99 90.8(17) . .
C1E C73 C123 64.8(16) . .
C99 C73 C123 120.7(7) . .
C1E C73 C99A 123(2) . .
C99 C73 C99A 54.7(13) . .
C123 C73 C99A 93.0(14) . .
C1E C73 C95 114.2(16) . .
C99 C73 C95 117.7(7) . .
C123 C73 C95 121.6(7) . .
C99A C73 C95 122.1(14) . .
C95 C74 P1 173.8(7) . .
C66 C75 C98 119.5(8) . .
C66 C75 P6 123.8(6) . .
C98 C75 P6 116.7(6) . .
C43 C76 C118 118.7(8) . .
C43 C76 P3 123.2(6) . .
C118 C76 P3 118.0(6) . .
C25 C77 P6 170.7(6) . .
C128 C78 C124 120.0 . .
C128 C78 P2 122.2(5) . .
C124 C78 P2 117.8(5) . .
C78 C128 C144 120.0 . .
C78 C128 H128 120.0 . .
C144 C128 H128 120.0 . .
C152 C144 C128 120.0 . .
C152 C144 H144 120.0 . .
C128 C144 H144 120.0 . .
C125 C152 C144 120.0 . .
C125 C152 H152 120.0 . .
C144 C152 H152 120.0 . .
C124 C125 C152 120.0 . .
C124 C125 H125 120.0 . .
C152 C125 H125 120.0 . .
C125 C124 C78 120.0 . .
C125 C124 H124 120.0 . .
C78 C124 H124 120.0 . .
C58 C79 C59 119.8(7) . .
C58 C79 H79 120.1 . .
C59 C79 H79 120.1 . .
C24 C80 P3 172.8(6) . .
C28 C81 C56 121.2(6) . 2_552
C28 C81 H81 119.4 . .
C56 C81 H81 119.4 2_552 .
C63 C82 C72 118.6(6) . .
C63 C82 C96 120.6(6) . 2_552
C72 C82 C96 120.7(7) . 2_552
C46 C83 C65 179.0(9) . .
C88 C84 C71 121.2(7) . .
C88 C84 H84 119.4 . .
C71 C84 H84 119.4 . .
C87 C85 C49 120.2(8) . .
C87 C85 H85 119.9 . .
C49 C85 H85 119.9 . .
C34 C87 C85 119.2(8) . .
C34 C87 H87 120.4 . .
C85 C87 H87 120.4 . .
C84 C88 C53 118.5(7) . .
C84 C88 H88 120.8 . .
C53 C88 H88 120.8 . .
C103 C89 C15 122.7(9) . .
C103 C89 H89 118.6 . .
C15 C89 H89 118.6 . .
C57 C91 C64 120.1(7) . .
C57 C91 H91 120.0 . .
C64 C91 H91 120.0 . .
C17 C93 C99 120.2(9) . .
C17 C93 H93 119.9 . .
C99 C93 H93 119.9 . .
C41 C94 C116 120.1(8) . .
C41 C94 H94 119.9 . .
C116 C94 H94 119.9 . .
C74 C95 C73 178.7(8) . .
C55 C96 C129 117.4(7) . .
C55 C96 C82 122.3(7) . 2_552
C129 C96 C82 120.3(8) . 2_552
C54 C97 C50 113.7(15) . .
C54 C97 C24 127.3(11) . .
C50 C97 C24 118.2(13) . .
C75 C98 C115 118.3(9) . .
C75 C98 H98 120.9 . .
C115 C98 H98 120.9 . .
C73 C99 C93 119.5(9) . .
C73 C99 H99 120.3 . .
C93 C99 H99 120.3 . .
C17 C100 C123 122.9(9) . .
C17 C100 H100 118.5 . .
C123 C100 H100 118.5 . .
C65 C101 C129 120.2(8) . .
C65 C101 H101 119.9 . .
C129 C101 H101 119.9 . .
C121 C102 C116 121.5(9) . .
C121 C102 H102 119.3 . .
C116 C102 H102 119.3 . .
C104 C103 C89 117.1(10) . .
C104 C103 H103 121.4 . .
C89 C103 H103 121.4 . .
C103 C104 C112 123.1(10) . .
C103 C104 H104 118.4 . .
C112 C104 H104 118.4 . .
C121 C105 C41 121.5(8) . .
C121 C105 H105 119.3 . .
C41 C105 H105 119.3 . .
C111 C106 C69 117.1(10) . .
C111 C106 H106 121.4 . .
C69 C106 H106 121.4 . .
C122 C107 C66 119.0(10) . .
C122 C107 H107 120.5 . .
C66 C107 H107 120.5 . .
C114 C108 C118 117.3(10) . .
C114 C108 H108 121.4 . .
C118 C108 H108 121.4 . .
C132 C110 C138 120.0 . .
C132 C110 P2 122.6(6) . .
C138 C110 P2 116.8(6) . .
C17A C132 C110 120.0 . .
C17A C132 H132 120.0 . .
C110 C132 H132 120.0 . .
C132 C17A C86 120.0 . .
C132 C17A H17A 120.0 . .
C86 C17A H17A 120.0 . .
C136 C86 C17A 120.0 . .
C136 C86 H86 120.0 . .
C17A C86 H86 120.0 . .
C138 C136 C86 120.0 . .
C138 C136 H136 120.0 . .
C86 C136 H136 120.0 . .
C136 C138 C110 120.0 . .
C136 C138 H138 120.0 . .
C110 C138 H138 120.0 . .
C1A C11B C1C 120.0 . .
C1A C11B P2 119.5(9) . .
C1C C11B P2 120.2(9) . .
C17B C1A C11B 120.0 . .
C17B C1A H1A 120.0 . .
C11B C1A H1A 120.0 . .
C86B C17B C1A 120.0 . .
C86B C17B H17B 120.0 . .
C1A C17B H17B 120.0 . .
C17B C86B C1B 120.0 . .
C17B C86B H86B 120.0 . .
C1B C86B H86B 120.0 . .
C1C C1B C86B 120.0 . .
C1C C1B H1B 120.0 . .
C86B C1B H1B 120.0 . .
C1B C1C C11B 120.0 . .
C1B C1C H1C 120.0 . .
C11B C1C H1C 120.0 . .
C106 C111 C113 121.1(10) . .
C106 C111 H111 119.4 . .
C113 C111 H111 119.4 . .
C104 C112 C35 117.7(9) . .
C104 C112 H112 121.1 . .
C35 C112 H112 121.1 . .
C111 C113 C117 121.8(12) . .
C111 C113 H113 119.1 . .
C117 C113 H113 119.1 . .
C119 C114 C108 122.7(11) . .
C119 C114 H114 118.6 . .
C108 C114 H114 118.6 . .
C122 C115 C98 120.6(10) . .
C122 C115 H115 119.7 . .
C98 C115 H115 119.7 . .
C102 C116 C94 119.4(9) . .
C102 C116 H116 120.3 . .
C94 C116 H116 120.3 . .
C113 C117 C61 118.1(10) . .
C113 C117 H117 121.0 . .
C61 C117 H117 121.0 . .
C108 C118 C76 121.4(9) . .
C108 C118 H118 119.3 . .
C76 C118 H118 119.3 . .
C114 C119 C43 120.6(11) . .
C114 C119 H119 119.7 . .
C43 C119 H119 119.7 . .
C102 C121 C105 119.1(9) . .
C102 C121 H121 120.5 . .
C105 C121 H121 120.5 . .
C115 C122 C107 120.3(10) . .
C115 C122 H122 119.8 . .
C107 C122 H122 119.8 . .
C73 C123 C100 118.4(8) . .
C73 C123 H123 120.8 . .
C100 C123 H123 120.8 . .
C96 C129 C101 120.0(9) . .
C96 C129 H129 120.0 . .
C101 C129 H129 120.0 . .
C62 C4A C45 119.2(11) . .
C62 C4A C52 125.9(9) . .
C45 C4A C52 114.9(9) . .
C12A C5A C8A 120.0 . .
C12A C5A P1 121.3(5) . .
C8A C5A P1 118.6(5) . .
C5A C12A C14A 120.0 . .
C5A C12A H12A 120.0 . .
C14A C12A H12A 120.0 . .
C12A C14A C7A 120.0 . .
C12A C14A H14A 120.0 . .
C7A C14A H14A 120.0 . .
C6A C7A C14A 120.0 . .
C6A C7A H7A 120.0 . .
C14A C7A H7A 120.0 . .
C8A C6A C7A 120.0 . .
C8A C6A H6A 120.0 . .
C7A C6A H6A 120.0 . .
C6A C8A C5A 120.0 . .
C6A C8A H8A 120.0 . .
C5A C8A H8A 120.0 . .
C3 C5B C1 120.0 . .
C3 C5B P1 120.2(7) . .
C1 C5B P1 119.8(7) . .
C19 C3 C5B 120.0 . .
C19 C3 H3 120.0 . .
C5B C3 H3 120.0 . .
C7B C19 C3 120.0 . .
C7B C19 H19 120.0 . .
C3 C19 H19 120.0 . .
C19 C7B C2 120.0 . .
C19 C7B H7B 120.0 . .
C2 C7B H7B 120.0 . .
C1 C2 C7B 120.0 . .
C1 C2 H2 120.0 . .
C7B C2 H2 120.0 . .
C2 C1 C5B 120.0 . .
C2 C1 H1 120.0 . .
C5B C1 H1 120.0 . .
Cl1 C1S Cl2 108.1(8) . .
Cl1 C1S H1SA 110.1 . .
Cl2 C1S H1SA 110.1 . .
Cl1 C1S H1SB 110.1 . .
Cl2 C1S H1SB 110.1 . .
H1SA C1S H1SB 108.4 . .
Cl3 C2S Cl4 113.8(8) . .
Cl3 C2S H2SA 108.8 . .
Cl4 C2S H2SA 108.8 . .
Cl3 C2S H2SB 108.8 . .
Cl4 C2S H2SB 108.8 . .
H2SA C2S H2SB 107.7 . .
C1E C1D C17 120(3) . .
C1E C1D H1D 119.9 . .
C17 C1D H1D 119.9 . .
C73 C1E C1D 116(3) . .
C73 C1E H1E 121.8 . .
C1D C1E H1E 121.8 . .
C17 C93A C99A 124(3) . .
C17 C93A H93A 117.8 . .
C99A C93A H93A 117.8 . .
C93A C99A C73 120(3) . .
C93A C99A H99A 120.1 . .
C73 C99A H99A 120.1 . .
C45A C4B C52 135(3) . .
C45A C4B C62A 111(3) . .
C52 C4B C62A 112(2) . .
C54A C45A C4B 122(3) . .
C54A C45A H45A 118.9 . .
C4B C45A H45A 118.9 . .
C50A C62A C4B 129(3) . .
C50A C62A H62A 115.3 . .
C4B C62A H62A 115.3 . .
C62A C50A C97A 113(3) . .
C62A C50A H50A 123.5 . .
C97A C50A H50A 123.5 . .
C50A C97A C24 129(3) . .
C50A C97A C54A 115(4) . .
C24 C97A C54A 106(3) . .
C45A C54A C97A 116(3) . .
C45A C54A H54A 122.0 . .
C97A C54A H54A 122.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 Cu2 2.5658(9) .
I1 Cu1 2.5520(10) .
Cu2 P4 2.2690(18) .
Cu2 P6 2.2759(17) .
Cu2 P5 2.2847(18) .
Cu1 P2 2.274(2) .
Cu1 P3 2.284(2) .
Cu1 P1 2.289(2) .
P4 C5 1.753(8) .
P4 C10 1.817(7) .
P4 C6 1.819(6) .
P5 C16 1.761(8) .
P5 C61 1.773(7) .
P5 C27 1.825(6) .
P1 C74 1.754(8) .
P1 C5B 1.819(9) .
P1 C22 1.826(7) .
P1 C5A 1.829(6) .
P6 C77 1.741(8) .
P6 C15 1.792(7) .
P6 C75 1.819(8) .
P2 C46 1.740(8) .
P2 C110 1.769(8) .
P2 C78 1.820(5) .
P2 C11B 1.905(12) .
P3 C80 1.747(8) .
P3 C41 1.803(8) .
P3 C76 1.812(7) .
C4 C13 1.364(8) .
C4 C8 1.397(8) .
C4 H4 0.9500 .
C5 C11 1.216(8) .
C6 C7 1.384(8) .
C6 C42 1.385(8) .
C7 C26 1.376(8) .
C7 H7 0.9500 .
C8 C38 1.378(8) .
C8 C11 1.428(9) .
C9 C29 1.383(8) .
C9 C39 1.405(8) .
C9 H9 0.9500 .
C10 C31 1.363(9) .
C10 C40 1.408(8) .
C12 C13 1.396(8) .
C12 C14 1.406(8) .
C12 C29 1.474(8) .
C13 H13 0.9500 .
C14 C38 1.369(8) .
C14 H14 0.9500 .
C15 C35 1.357(9) .
C15 C89 1.399(11) .
C16 C44 1.187(8) .
C17 C93A 1.29(3) .
C17 C100 1.347(10) .
C17 C93 1.392(11) .
C17 C60 1.472(8) .
C17 C1D 1.48(4) .
C18 C33 1.374(9) .
C18 C57 1.381(10) .
C18 C70 1.490(9) .
C20 C60 1.380(8) .
C20 C39 1.401(8) .
C20 H20 0.9500 .
C21 C67 1.370(8) .
C21 C28 1.410(8) .
C21 C44 1.449(10) .
C22 C37 1.381(10) .
C22 C49 1.382(10) .
C23 C60 1.383(8) .
C23 C29 1.400(8) .
C23 H23 0.9500 .
C24 C80 1.191(9) .
C24 C97 1.44(2) .
C24 C97A 1.46(6) .
C25 C77 1.191(8) .
C25 C64 1.459(10) .
C26 C51 1.363(8) .
C26 H26 0.9500 .
C27 C48 1.359(8) .
C27 C71 1.364(9) .
C28 C81 1.363(9) .
C28 H28 0.9500 .
C30 C67 1.367(8) 2_552
C30 C56 1.400(8) .
C30 H30 0.9500 .
C31 C59 1.395(10) .
C31 H31 0.9500 .
C32 C70 1.366(9) .
C32 C52 1.403(9) .
C32 H32 0.9500 .
C33 C47 1.380(9) .
C33 H33 0.9500 .
C34 C37 1.366(11) .
C34 C87 1.371(12) .
C34 H34 0.9500 .
C35 C112 1.413(11) .
C35 H35 0.9500 .
C36 C51 1.389(8) .
C36 C42 1.398(8) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C56 1.476(8) .
C40 C58 1.381(9) .
C40 H40 0.9500 .
C41 C94 1.356(10) .
C41 C105 1.411(10) .
C42 H42 0.9500 .
C43 C76 1.381(10) .
C43 C119 1.385(13) .
C43 H43 0.9500 .
C45 C54 1.355(12) .
C45 C4A 1.403(14) .
C45 H45 0.9500 .
C46 C83 1.185(10) .
C47 C64 1.384(9) .
C47 H47 0.9500 .
C48 C53 1.377(9) .
C48 H48 0.9500 .
C49 C85 1.383(11) .
C49 H49 0.9500 .
C50 C62 1.363(14) .
C50 C97 1.432(19) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C72 1.388(10) .
C52 C4B 1.44(4) .
C52 C4A 1.545(15) .
C53 C88 1.380(9) .
C53 H53 0.9500 .
C54 C97 1.320(19) .
C54 H54 0.9500 .
C55 C68 1.366(10) .
C55 C96 1.373(11) .
C55 H55 0.9500 .
C56 C81 1.379(8) 2_552
C57 C91 1.384(9) .
C57 H57 0.9500 .
C58 C79 1.350(10) .
C58 H58 0.9500 .
C59 C79 1.357(10) .
C59 H59 0.9500 .
C61 C69 1.371(10) .
C61 C117 1.387(11) .
C62 C4A 1.294(15) .
C62 H62 0.9500 .
C63 C82 1.377(9) .
C63 C70 1.397(9) .
C63 H63 0.9500 .
C64 C91 1.398(9) .
C65 C101 1.355(12) .
C65 C68 1.375(11) .
C65 C83 1.447(11) .
C66 C75 1.349(10) .
C66 C107 1.383(12) .
C66 H66 0.9500 .
C67 C30 1.367(8) 2_552
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C106 1.374(11) .
C69 H69 0.9500 .
C71 C84 1.378(10) .
C71 H71 0.9500 .
C72 C82 1.384(10) .
C72 H72 0.9500 .
C73 C1E 1.29(4) .
C73 C99 1.370(11) .
C73 C123 1.374(11) .
C73 C99A 1.38(3) .
C73 C95 1.456(10) .
C74 C95 1.202(9) .
C75 C98 1.390(10) .
C76 C118 1.391(11) .
C78 C128 1.3900 .
C78 C124 1.3900 .
C128 C144 1.3900 .
C128 H128 0.9500 .
C144 C152 1.3900 .
C144 H144 0.9500 .
C152 C125 1.3900 .
C152 H152 0.9500 .
C125 C124 1.3900 .
C125 H125 0.9500 .
C124 H124 0.9500 .
C79 H79 0.9500 .
C81 C56 1.379(8) 2_552
C81 H81 0.9500 .
C82 C96 1.498(10) 2_552
C84 C88 1.360(10) .
C84 H84 0.9500 .
C85 C87 1.382(12) .
C85 H85 0.9500 .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C103 1.385(12) .
C89 H89 0.9500 .
C91 H91 0.9500 .
C93 C99 1.410(12) .
C93 H93 0.9500 .
C94 C116 1.402(12) .
C94 H94 0.9500 .
C96 C129 1.395(11) .
C96 C82 1.498(10) 2_552
C98 C115 1.419(13) .
C98 H98 0.9500 .
C99 H99 0.9500 .
C100 C123 1.398(12) .
C100 H100 0.9500 .
C101 C129 1.419(12) .
C101 H101 0.9500 .
C102 C121 1.335(13) .
C102 C116 1.388(14) .
C102 H102 0.9500 .
C103 C104 1.363(13) .
C103 H103 0.9500 .
C104 C112 1.372(12) .
C104 H104 0.9500 .
C105 C121 1.379(12) .
C105 H105 0.9500 .
C106 C111 1.348(15) .
C106 H106 0.9500 .
C107 C122 1.371(14) .
C107 H107 0.9500 .
C108 C114 1.370(16) .
C108 C118 1.387(13) .
C108 H108 0.9500 .
C110 C132 1.3900 .
C110 C138 1.3900 .
C132 C17A 1.3900 .
C132 H132 0.9500 .
C17A C86 1.3900 .
C17A H17A 0.9500 .
C86 C136 1.3900 .
C86 H86 0.9500 .
C136 C138 1.3900 .
C136 H136 0.9500 .
C138 H138 0.9500 .
C11B C1A 1.3900 .
C11B C1C 1.3900 .
C1A C17B 1.3900 .
C1A H1A 0.9500 .
C17B C86B 1.3900 .
C17B H17B 0.9500 .
C86B C1B 1.3900 .
C86B H86B 0.9500 .
C1B C1C 1.3900 .
C1B H1B 0.9500 .
C1C H1C 0.9500 .
C111 C113 1.356(16) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C117 1.391(14) .
C113 H113 0.9500 .
C114 C119 1.330(16) .
C114 H114 0.9500 .
C115 C122 1.353(15) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 H119 0.9500 .
C121 H121 0.9500 .
C122 H122 0.9500 .
C123 H123 0.9500 .
C129 H129 0.9500 .
C5A C12A 1.3900 .
C5A C8A 1.3900 .
C12A C14A 1.3900 .
C12A H12A 0.9500 .
C14A C7A 1.3900 .
C14A H14A 0.9500 .
C7A C6A 1.3900 .
C7A H7A 0.9500 .
C6A C8A 1.3900 .
C6A H6A 0.9500 .
C8A H8A 0.9500 .
C5B C3 1.3900 .
C5B C1 1.3900 .
C3 C19 1.3900 .
C3 H3 0.9500 .
C19 C7B 1.3900 .
C19 H19 0.9500 .
C7B C2 1.3900 .
C7B H7B 0.9500 .
C2 C1 1.3900 .
C2 H2 0.9500 .
C1 H1 0.9500 .
Cl1 C1S 1.767(13) .
Cl2 C1S 1.790(11) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
Cl3 C2S 1.692(13) .
Cl4 C2S 1.730(14) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C1D C1E 1.47(5) .
C1D H1D 0.9500 .
C1E H1E 0.9500 .
C93A C99A 1.37(4) .
C93A H93A 0.9500 .
C99A H99A 0.9500 .
C4B C45A 1.41(4) .
C4B C62A 1.58(5) .
C45A C54A 1.39(3) .
C45A H45A 0.9500 .
C62A C50A 1.35(4) .
C62A H62A 0.9500 .
C50A C97A 1.40(5) .
C50A H50A 0.9500 .
C97A C54A 1.70(7) .
C54A H54A 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 0.000 4915 747 ' '
2 0.034 0.500 0.766 4915 747 ' '
