#------------------------------------------------------------------------------
#$Date: 2019-08-26 10:26:23 +0300 (Mon, 26 Aug 2019) $
#$Revision: 217716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/34/7233446.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_7233446
loop_
_publ_author_name
'Xiao-Chen Shan'
'Fei-Long Jiang'
'Lian Chen'
'Ming-Yan Wu'
'Jie Pan'
'Xiu-Yan Wan'
'Mao-Chun Hong'
_publ_section_title
;
 Using cuprophilicity as a multi-responsive chromophore switching color in
 response to temperature, mechanical force and solvent vapors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4339
_journal_page_last               4349
_journal_paper_doi               10.1039/C3TC30482E
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         4(C20H20NPCuI)
_chemical_formula_sum            'C80 H80 Cu4 I4 N4 P4'
_chemical_formula_weight         1983.12
_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_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                90.00
_cell_angle_beta                 98.810(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.722(3)
_cell_length_b                   25.304(6)
_cell_length_c                   27.966(7)
_cell_measurement_reflns_used    11564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.2993
_cell_volume                     9596(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71682
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.4644
_exptl_absorpt_correction_T_min  0.3972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         21825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1158P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                14306
_reflns_number_total             21825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000008.cif
_cod_data_source_block           PCOD1000008
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7233446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I1 I 0.368544(13) 0.302281(7) 0.670550(7) 0.05678(5) Uani 1 1 d . . .
I3 I 0.414352(12) 0.465408(7) 0.644061(7) 0.05565(5) Uani 1 1 d . . .
I2 I 0.308151(14) 0.423227(7) 0.776048(7) 0.06126(5) Uani 1 1 d . . .
I4 I 0.122122(12) 0.407670(7) 0.637978(7) 0.05611(5) Uani 1 1 d . . .
Cu2 Cu 0.43324(3) 0.392972(15) 0.716677(15) 0.06722(11) Uani 1 1 d . . .
Cu1 Cu 0.22341(3) 0.352483(15) 0.710350(15) 0.07040(11) Uani 1 1 d . . .
Cu4 Cu 0.29552(3) 0.380555(14) 0.611715(13) 0.06321(10) Uani 1 1 d . . .
Cu3 Cu 0.26354(3) 0.476062(15) 0.691154(15) 0.07139(11) Uani 1 1 d . . .
P1 P 0.13222(5) 0.29513(3) 0.74662(3) 0.0624(2) Uani 1 1 d . . .
P3 P 0.21072(5) 0.55911(3) 0.70230(3) 0.05502(19) Uani 1 1 d . . .
P4 P 0.30100(5) 0.37499(3) 0.53209(3) 0.05529(19) Uani 1 1 d . . .
P2 P 0.59195(5) 0.39117(3) 0.75302(3) 0.0570(2) Uani 1 1 d . . .
C33 C 0.63520(19) 0.45127(11) 0.78499(11) 0.0585(8) Uani 1 1 d . . .
C14 C 0.30321(19) 0.24529(11) 0.79052(10) 0.0611(8) Uani 1 1 d . . .
H14 H 0.3338 0.2768 0.7843 0.073 Uiso 1 1 calc R . .
N1 N 0.37490(19) 0.11478(11) 0.84247(12) 0.0845(10) Uani 1 1 d . . .
C53 C 0.1719(2) 0.59817(11) 0.64776(11) 0.0611(8) Uani 1 1 d . . .
C74 C 0.2470(2) 0.26899(12) 0.52758(11) 0.0670(9) Uani 1 1 d . . .
H74 H 0.2285 0.2748 0.5578 0.080 Uiso 1 1 calc R . .
C27 C 0.6796(2) 0.38091(12) 0.71114(11) 0.0649(9) Uani 1 1 d . . .
C13 C 0.2009(2) 0.24093(10) 0.77750(11) 0.0615(8) Uani 1 1 d . . .
C47 C 0.10177(19) 0.56038(11) 0.73275(11) 0.0590(8) Uani 1 1 d . . .
C15 C 0.3600(2) 0.20461(12) 0.81225(11) 0.0678(9) Uani 1 1 d . . .
H15 H 0.4276 0.2097 0.8206 0.081 Uiso 1 1 calc R . .
C41 C 0.2961(2) 0.60203(11) 0.74037(11) 0.0615(8) Uani 1 1 d . . .
C73 C 0.2851(2) 0.31050(12) 0.50419(10) 0.0637(8) Uani 1 1 d . . .
C61 C 0.2132(2) 0.41883(11) 0.49539(11) 0.0606(8) Uani 1 1 d . . .
C67 C 0.4203(2) 0.39671(11) 0.51735(11) 0.0622(8) Uani 1 1 d . . .
C78 C 0.3136(3) 0.29807(15) 0.45873(12) 0.0820(11) Uani 1 1 d . . .
H78 H 0.3419 0.3243 0.4420 0.098 Uiso 1 1 calc R . .
C1 C 0.0344(2) 0.26263(13) 0.70515(13) 0.0782(10) Uani 1 1 d . . .
C68 C 0.4297(2) 0.42880(14) 0.47836(13) 0.0823(11) Uani 1 1 d . . .
H68 H 0.3740 0.4390 0.4571 0.099 Uiso 1 1 calc R . .
C16 C 0.3193(2) 0.15566(11) 0.82226(11) 0.0629(8) Uani 1 1 d . . .
C7 C 0.0683(2) 0.32505(13) 0.79267(13) 0.0736(10) Uani 1 1 d . . .
C52 C 0.0859(2) 0.59670(15) 0.76694(13) 0.0853(11) Uani 1 1 d . . .
H52 H 0.1349 0.6214 0.7771 0.102 Uiso 1 1 calc R . .
C21 C 0.6266(2) 0.33893(11) 0.79810(12) 0.0681(9) Uani 1 1 d . . .
C22 C 0.7168(2) 0.31415(13) 0.80493(14) 0.0818(12) Uani 1 1 d . . .
H22 H 0.7636 0.3227 0.7854 0.098 Uiso 1 1 calc R . .
C62 C 0.1927(2) 0.46711(13) 0.51534(13) 0.0770(11) Uani 1 1 d . . .
H62 H 0.2241 0.4764 0.5461 0.092 Uiso 1 1 calc R . .
C38 C 0.7128(2) 0.45216(13) 0.82408(12) 0.0728(10) Uani 1 1 d . . .
H38 H 0.7412 0.4206 0.8363 0.087 Uiso 1 1 calc R . .
C75 C 0.2357(3) 0.21890(13) 0.50723(13) 0.0822(11) Uani 1 1 d . . .
H75 H 0.2086 0.1923 0.5240 0.099 Uiso 1 1 calc R . .
C44 C 0.4245(3) 0.66803(15) 0.80065(16) 0.0973(14) Uani 1 1 d . . .
H44 H 0.4657 0.6901 0.8212 0.117 Uiso 1 1 calc R . .
N2 N 0.7419(3) 0.59561(11) 0.84962(12) 0.0967(11) Uani 1 1 d . . .
C34 C 0.5948(2) 0.50041(13) 0.77027(13) 0.0743(10) Uani 1 1 d . . .
H34 H 0.5422 0.5013 0.7450 0.089 Uiso 1 1 calc R . .
C18 C 0.1606(2) 0.19278(11) 0.78765(13) 0.0712(10) Uani 1 1 d . . .
H18 H 0.0928 0.1881 0.7796 0.085 Uiso 1 1 calc R . .
C36 C 0.7062(2) 0.54892(12) 0.82892(11) 0.0666(9) Uani 1 1 d . . .
C35 C 0.6283(3) 0.54728(12) 0.79093(13) 0.0801(11) Uani 1 1 d . . .
H35 H 0.5983 0.5787 0.7793 0.096 Uiso 1 1 calc R . .
C6 C 0.0553(3) 0.24877(13) 0.66033(14) 0.0893(12) Uani 1 1 d . . .
H6 H 0.1162 0.2569 0.6514 0.107 Uiso 1 1 calc R . .
C43 C 0.3827(2) 0.68494(14) 0.75882(16) 0.0911(13) Uani 1 1 d . . .
H43 H 0.3961 0.7190 0.7491 0.109 Uiso 1 1 calc R . .
C54 C 0.2249(3) 0.59246(12) 0.60888(13) 0.0836(10) Uani 1 1 d . . .
H54 H 0.2763 0.5683 0.6107 0.100 Uiso 1 1 calc R . .
C2 C -0.0593(2) 0.25141(14) 0.71828(16) 0.0947(13) Uani 1 1 d . . .
H2 H -0.0747 0.2615 0.7482 0.114 Uiso 1 1 calc R . .
C77 C 0.3006(3) 0.24822(15) 0.43852(13) 0.0910(12) Uani 1 1 d . . .
H77 H 0.3173 0.2423 0.4080 0.109 Uiso 1 1 calc R . .
C55 C 0.1998(3) 0.62314(15) 0.56795(14) 0.1068(13) Uani 1 1 d . . .
H55 H 0.2367 0.6196 0.5429 0.128 Uiso 1 1 calc R . .
C46 C 0.3423(3) 0.58455(15) 0.78429(15) 0.1034(15) Uani 1 1 d . . .
H46 H 0.3298 0.5504 0.7940 0.124 Uiso 1 1 calc R . .
N4 N 0.2551(3) 0.15734(12) 0.44387(12) 0.1270(15) Uani 1 1 d . . .
C37 C 0.7476(2) 0.49996(13) 0.84475(12) 0.0759(10) Uani 1 1 d . . .
H37 H 0.8003 0.4995 0.8700 0.091 Uiso 1 1 calc R . .
C56 C 0.1239(3) 0.65825(14) 0.56241(12) 0.0806(11) Uani 1 1 d . . .
C19 C 0.4808(2) 0.11894(16) 0.84897(18) 0.1121(16) Uani 1 1 d . . .
H19A H 0.5017 0.1250 0.8182 0.168 Uiso 1 1 calc R . .
H19B H 0.5096 0.0867 0.8628 0.168 Uiso 1 1 calc R . .
H19C H 0.5017 0.1479 0.8703 0.168 Uiso 1 1 calc R . .
C42 C 0.3183(2) 0.65322(13) 0.72830(14) 0.0812(11) Uani 1 1 d . . .
H42 H 0.2890 0.6668 0.6987 0.097 Uiso 1 1 calc R . .
C48 C 0.0271(2) 0.52516(13) 0.71735(15) 0.0884(11) Uani 1 1 d . . .
H48 H 0.0351 0.5003 0.6938 0.106 Uiso 1 1 calc R . .
C17 C 0.2165(2) 0.15141(11) 0.80918(12) 0.0711(9) Uani 1 1 d . . .
H17 H 0.1855 0.1200 0.8152 0.085 Uiso 1 1 calc R . .
C26 C 0.5562(3) 0.32604(15) 0.82712(14) 0.0892(13) Uani 1 1 d . . .
H26 H 0.4950 0.3427 0.8231 0.107 Uiso 1 1 calc R . .
C57 C 0.0743(2) 0.66519(14) 0.60250(13) 0.0784(11) Uani 1 1 d . . .
H57 H 0.0245 0.6903 0.6010 0.094 Uiso 1 1 calc R . .
N3 N 0.1007(3) 0.68936(17) 0.51998(13) 0.1205(14) Uani 1 1 d . . .
C58 C 0.0982(2) 0.63548(13) 0.64362(12) 0.0722(9) Uani 1 1 d . . .
H58 H 0.0637 0.6407 0.6694 0.087 Uiso 1 1 calc R . .
C76 C 0.2634(3) 0.20720(13) 0.46252(13) 0.0848(12) Uani 1 1 d . . .
C20 C 0.3334(3) 0.06315(14) 0.84562(15) 0.0921(13) Uani 1 1 d . . .
H20A H 0.3066 0.0601 0.8753 0.138 Uiso 1 1 calc R . .
H20B H 0.3838 0.0370 0.8450 0.138 Uiso 1 1 calc R . .
H20C H 0.2819 0.0577 0.8187 0.138 Uiso 1 1 calc R . .
C66 C 0.1643(3) 0.40770(15) 0.45026(15) 0.0963(14) Uani 1 1 d . . .
H66 H 0.1757 0.3754 0.4362 0.116 Uiso 1 1 calc R . .
C25 C 0.5808(3) 0.28658(16) 0.86313(16) 0.1093(15) Uani 1 1 d . . .
H25 H 0.5350 0.2764 0.8827 0.131 Uiso 1 1 calc R . .
C63 C 0.1254(3) 0.50159(17) 0.48943(17) 0.1064(15) Uani 1 1 d . . .
H63 H 0.1095 0.5328 0.5040 0.128 Uiso 1 1 calc R . .
C69 C 0.5232(3) 0.44600(17) 0.47088(15) 0.1031(13) Uani 1 1 d . . .
H69 H 0.5286 0.4685 0.4451 0.124 Uiso 1 1 calc R . .
C28 C 0.7606(3) 0.41104(16) 0.70853(15) 0.1124(13) Uani 1 1 d . . .
H28 H 0.7730 0.4395 0.7297 0.135 Uiso 1 1 calc R . .
C12 C 0.0615(3) 0.30505(17) 0.83692(15) 0.1101(15) Uani 1 1 d . . .
H12 H 0.0905 0.2725 0.8456 0.132 Uiso 1 1 calc R . .
C64 C 0.0828(3) 0.49091(18) 0.44397(17) 0.1083(15) Uani 1 1 d . . .
H64 H 0.0435 0.5161 0.4260 0.130 Uiso 1 1 calc R . .
C50 C -0.0707(2) 0.56253(15) 0.77206(15) 0.0931(12) Uani 1 1 d . . .
H50 H -0.1280 0.5624 0.7861 0.112 Uiso 1 1 calc R . .
C32 C 0.6642(3) 0.33878(15) 0.67873(14) 0.0870(12) Uani 1 1 d . . .
H32 H 0.6104 0.3166 0.6794 0.104 Uiso 1 1 calc R . .
C23 C 0.7373(3) 0.27771(14) 0.83966(16) 0.1016(15) Uani 1 1 d . . .
H23 H 0.7988 0.2615 0.8437 0.122 Uiso 1 1 calc R . .
C8 C 0.0293(3) 0.37570(16) 0.78416(16) 0.1052(14) Uani 1 1 d . . .
H8 H 0.0363 0.3927 0.7554 0.126 Uiso 1 1 calc R . .
C51 C 0.0004(3) 0.59814(16) 0.78686(16) 0.0998(13) Uani 1 1 d . . .
H51 H -0.0082 0.6233 0.8101 0.120 Uiso 1 1 calc R . .
C10 C -0.0283(3) 0.3784(2) 0.85944(17) 0.1184(17) Uani 1 1 d . . .
H10 H -0.0628 0.3951 0.8813 0.142 Uiso 1 1 calc R . .
C30 C 0.8097(3) 0.36054(18) 0.64593(15) 0.1033(15) Uani 1 1 d . . .
H30 H 0.8543 0.3529 0.6250 0.124 Uiso 1 1 calc R . .
C45 C 0.4070(3) 0.61581(19) 0.81477(18) 0.1255(18) Uani 1 1 d . . .
H45 H 0.4384 0.6026 0.8442 0.151 Uiso 1 1 calc R . .
C72 C 0.5046(2) 0.38269(16) 0.54979(15) 0.0928(12) Uani 1 1 d . . .
H72 H 0.4992 0.3621 0.5768 0.111 Uiso 1 1 calc R . .
C65 C 0.0978(3) 0.44288(18) 0.42451(18) 0.1148(16) Uani 1 1 d . . .
H65 H 0.0640 0.4336 0.3943 0.138 Uiso 1 1 calc R . .
C70 C 0.6050(2) 0.43073(17) 0.50009(18) 0.1135(15) Uani 1 1 d . . .
H70 H 0.6666 0.4405 0.4930 0.136 Uiso 1 1 calc R . .
C71 C 0.5985(3) 0.40043(18) 0.54087(19) 0.1148(18) Uani 1 1 d . . .
H71 H 0.6552 0.3918 0.5622 0.138 Uiso 1 1 calc R . .
C24 C 0.6728(3) 0.26340(15) 0.86898(17) 0.1141(16) Uani 1 1 d . . .
H24 H 0.6900 0.2382 0.8929 0.137 Uiso 1 1 calc R . .
C9 C -0.0192(3) 0.40135(18) 0.81713(19) 0.1225(17) Uani 1 1 d . . .
H9 H -0.0457 0.4348 0.8100 0.147 Uiso 1 1 calc R . .
C31 C 0.7261(3) 0.32977(18) 0.64648(15) 0.1057(15) Uani 1 1 d . . .
H31 H 0.7125 0.3025 0.6242 0.127 Uiso 1 1 calc R . .
C11 C 0.0130(4) 0.3312(2) 0.86962(17) 0.135(2) Uani 1 1 d . . .
H11 H 0.0090 0.3156 0.8994 0.161 Uiso 1 1 calc R . .
C5 C -0.0173(4) 0.22202(17) 0.62809(17) 0.1267(19) Uani 1 1 d . . .
H5 H -0.0039 0.2110 0.5980 0.152 Uiso 1 1 calc R . .
C4 C -0.1117(3) 0.21196(19) 0.64190(18) 0.1463(18) Uani 1 1 d . . .
H4 H -0.1611 0.1964 0.6199 0.176 Uiso 1 1 calc R . .
C49 C -0.0601(3) 0.52649(16) 0.73674(18) 0.1090(15) Uani 1 1 d . . .
H49 H -0.1109 0.5031 0.7258 0.131 Uiso 1 1 calc R . .
C3 C -0.1288(3) 0.22414(19) 0.68407(19) 0.1280(18) Uani 1 1 d . . .
H3 H -0.1892 0.2148 0.6928 0.154 Uiso 1 1 calc R . .
C29 C 0.8244(3) 0.4020(2) 0.67679(17) 0.1345(19) Uani 1 1 d . . .
H29 H 0.8782 0.4243 0.6763 0.161 Uiso 1 1 calc R . .
C39 C 0.8255(4) 0.59454(17) 0.88968(17) 0.1263(18) Uani 1 1 d . . .
H39A H 0.8078 0.5742 0.9160 0.189 Uiso 1 1 calc R . .
H39B H 0.8414 0.6300 0.9004 0.189 Uiso 1 1 calc R . .
H39C H 0.8817 0.5788 0.8787 0.189 Uiso 1 1 calc R . .
C79 C 0.2071(5) 0.11704(18) 0.4665(2) 0.192(3) Uani 1 1 d . . .
H79A H 0.2555 0.0953 0.4857 0.288 Uiso 1 1 calc R . .
H79B H 0.1685 0.0957 0.4422 0.288 Uiso 1 1 calc R . .
H79C H 0.1648 0.1327 0.4869 0.288 Uiso 1 1 calc R . .
C59 C 0.1398(6) 0.6728(3) 0.4766(2) 0.304(4) Uani 1 1 d . . .
H59A H 0.1357 0.6350 0.4736 0.455 Uiso 1 1 calc R . .
H59B H 0.2075 0.6836 0.4790 0.455 Uiso 1 1 calc R . .
H59C H 0.1020 0.6889 0.4486 0.455 Uiso 1 1 calc R . .
C60 C 0.0052(4) 0.7113(3) 0.5100(2) 0.222(3) Uani 1 1 d . . .
H60A H -0.0421 0.6860 0.5179 0.333 Uiso 1 1 calc R . .
H60B H -0.0094 0.7202 0.4763 0.333 Uiso 1 1 calc R . .
H60C H 0.0022 0.7426 0.5292 0.333 Uiso 1 1 calc R . .
C40 C 0.7085(4) 0.64505(14) 0.8291(2) 0.124(2) Uani 1 1 d . . .
H40A H 0.7306 0.6493 0.7984 0.185 Uiso 1 1 calc R . .
H40B H 0.7346 0.6731 0.8504 0.185 Uiso 1 1 calc R . .
H40C H 0.6378 0.6461 0.8247 0.185 Uiso 1 1 calc R . .
C80 C 0.2919(4) 0.14408(18) 0.39896(16) 0.140(2) Uani 1 1 d . . .
H80A H 0.2834 0.1739 0.3775 0.210 Uiso 1 1 calc R . .
H80B H 0.2558 0.1144 0.3839 0.210 Uiso 1 1 calc R . .
H80C H 0.3606 0.1352 0.4061 0.210 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu4 I1 Cu2 74.35(2) . .
Cu4 I1 Cu1 71.258(18) . .
Cu2 I1 Cu1 67.660(18) . .
Cu3 I3 Cu2 71.790(17) . .
Cu3 I3 Cu4 76.914(18) . .
Cu2 I3 Cu4 72.819(19) . .
Cu2 I2 Cu1 68.787(19) . .
Cu2 I2 Cu3 71.222(19) . .
Cu1 I2 Cu3 73.44(2) . .
Cu1 I4 Cu4 72.132(18) . .
Cu1 I4 Cu3 71.78(2) . .
Cu4 I4 Cu3 74.706(19) . .
P2 Cu2 I2 113.11(3) . .
P2 Cu2 I1 114.80(2) . .
I2 Cu2 I1 110.031(18) . .
P2 Cu2 I3 108.96(3) . .
I2 Cu2 I3 105.89(2) . .
I1 Cu2 I3 103.19(2) . .
P2 Cu2 Cu1 149.33(3) . .
I2 Cu2 Cu1 55.941(16) . .
I1 Cu2 Cu1 56.544(12) . .
I3 Cu2 Cu1 101.709(15) . .
P1 Cu1 I4 114.67(3) . .
P1 Cu1 I2 109.36(3) . .
I4 Cu1 I2 106.83(2) . .
P1 Cu1 I1 111.86(3) . .
I4 Cu1 I1 105.15(2) . .
I2 Cu1 I1 108.68(2) . .
P1 Cu1 Cu2 141.02(3) . .
I4 Cu1 Cu2 104.292(19) . .
I2 Cu1 Cu2 55.272(13) . .
I1 Cu1 Cu2 55.796(17) . .
P4 Cu4 I1 119.90(3) . .
P4 Cu4 I4 116.96(2) . .
I1 Cu4 I4 106.599(17) . .
P4 Cu4 I3 105.42(2) . .
I1 Cu4 I3 103.16(2) . .
I4 Cu4 I3 102.424(19) . .
P3 Cu3 I3 117.24(3) . .
P3 Cu3 I2 111.82(3) . .
I3 Cu3 I2 107.356(19) . .
P3 Cu3 I4 115.49(3) . .
I3 Cu3 I4 101.65(2) . .
I2 Cu3 I4 101.67(2) . .
C13 P1 C1 103.89(14) . .
C13 P1 C7 104.41(15) . .
C1 P1 C7 104.37(15) . .
C13 P1 Cu1 114.74(10) . .
C1 P1 Cu1 114.07(12) . .
C7 P1 Cu1 114.14(11) . .
C41 P3 C53 104.18(13) . .
C41 P3 C47 102.50(14) . .
C53 P3 C47 102.98(13) . .
C41 P3 Cu3 116.41(10) . .
C53 P3 Cu3 116.51(10) . .
C47 P3 Cu3 112.49(9) . .
C73 P4 C61 106.21(13) . .
C73 P4 C67 103.09(14) . .
C61 P4 C67 103.04(13) . .
C73 P4 Cu4 117.70(10) . .
C61 P4 Cu4 113.51(10) . .
C67 P4 Cu4 111.79(10) . .
C33 P2 C27 103.74(14) . .
C33 P2 C21 103.52(14) . .
C27 P2 C21 102.22(15) . .
C33 P2 Cu2 115.11(9) . .
C27 P2 Cu2 113.58(10) . .
C21 P2 Cu2 116.96(10) . .
C34 C33 C38 115.7(3) . .
C34 C33 P2 121.0(2) . .
C38 C33 P2 123.2(2) . .
C15 C14 C13 122.3(3) . .
C16 N1 C20 121.1(3) . .
C16 N1 C19 119.3(3) . .
C20 N1 C19 117.5(3) . .
C58 C53 C54 117.8(3) . .
C58 C53 P3 123.9(2) . .
C54 C53 P3 118.2(2) . .
C73 C74 C75 121.8(3) . .
C28 C27 C32 116.0(3) . .
C28 C27 P2 125.5(3) . .
C32 C27 P2 118.5(2) . .
C18 C13 C14 115.6(2) . .
C18 C13 P1 124.7(2) . .
C14 C13 P1 119.6(2) . .
C52 C47 C48 117.6(3) . .
C52 C47 P3 124.5(2) . .
C48 C47 P3 117.7(2) . .
C14 C15 C16 122.1(3) . .
C46 C41 C42 115.7(3) . .
C46 C41 P3 120.1(3) . .
C42 C41 P3 124.2(2) . .
C74 C73 C78 115.5(3) . .
C74 C73 P4 120.8(2) . .
C78 C73 P4 123.7(2) . .
C66 C61 C62 116.8(3) . .
C66 C61 P4 125.5(3) . .
C62 C61 P4 117.6(2) . .
C68 C67 C72 119.4(3) . .
C68 C67 P4 123.3(2) . .
C72 C67 P4 117.1(2) . .
C77 C78 C73 122.1(3) . .
C6 C1 C2 120.6(3) . .
C6 C1 P1 117.2(3) . .
C2 C1 P1 122.1(3) . .
C67 C68 C69 120.0(3) . .
N1 C16 C17 121.9(3) . .
N1 C16 C15 122.6(3) . .
C17 C16 C15 115.5(3) . .
C12 C7 C8 114.9(4) . .
C12 C7 P1 126.6(3) . .
C8 C7 P1 118.2(3) . .
C47 C52 C51 122.6(3) . .
C22 C21 C26 120.2(3) . .
C22 C21 P2 123.8(3) . .
C26 C21 P2 116.0(2) . .
C23 C22 C21 120.0(4) . .
C61 C62 C63 120.1(3) . .
C37 C38 C33 120.5(3) . .
C74 C75 C76 122.2(3) . .
C43 C44 C45 119.5(4) . .
C36 N2 C40 121.0(3) . .
C36 N2 C39 119.3(3) . .
C40 N2 C39 119.1(3) . .
C35 C34 C33 123.7(3) . .
C17 C18 C13 122.9(3) . .
N2 C36 C35 122.1(3) . .
N2 C36 C37 121.7(3) . .
C35 C36 C37 116.2(3) . .
C34 C35 C36 121.3(3) . .
C1 C6 C5 118.7(4) . .
C44 C43 C42 121.2(4) . .
C55 C54 C53 119.4(3) . .
C1 C2 C3 117.7(4) . .
C76 C77 C78 121.5(3) . .
C56 C55 C54 123.4(4) . .
C41 C46 C45 122.3(4) . .
C76 N4 C79 120.9(4) . .
C76 N4 C80 121.4(4) . .
C79 N4 C80 117.7(4) . .
C38 C37 C36 122.6(3) . .
C55 C56 C57 116.5(3) . .
C55 C56 N3 121.9(4) . .
C57 C56 N3 121.5(3) . .
C41 C42 C43 122.3(3) . .
C47 C48 C49 120.5(3) . .
C18 C17 C16 121.6(3) . .
C21 C26 C25 117.8(3) . .
C58 C57 C56 121.1(3) . .
C60 N3 C56 117.8(4) . .
C60 N3 C59 113.4(4) . .
C56 N3 C59 118.1(4) . .
C57 C58 C53 121.7(3) . .
N4 C76 C77 121.8(4) . .
N4 C76 C75 121.4(3) . .
C77 C76 C75 116.7(3) . .
C61 C66 C65 122.4(4) . .
C24 C25 C26 119.8(4) . .
C64 C63 C62 121.7(4) . .
C70 C69 C68 121.4(4) . .
C27 C28 C29 123.7(4) . .
C7 C12 C11 122.3(4) . .
C63 C64 C65 119.2(4) . .
C51 C50 C49 121.1(4) . .
C31 C32 C27 121.0(3) . .
C22 C23 C24 122.9(4) . .
C9 C8 C7 122.0(4) . .
C50 C51 C52 118.8(4) . .
C11 C10 C9 118.9(5) . .
C29 C30 C31 118.0(4) . .
C46 C45 C44 119.0(4) . .
C67 C72 C71 119.1(4) . .
C64 C65 C66 119.4(4) . .
C69 C70 C71 120.4(4) . .
C70 C71 C72 119.5(4) . .
C23 C24 C25 119.3(4) . .
C10 C9 C8 120.4(4) . .
C32 C31 C30 121.2(4) . .
C10 C11 C12 121.4(5) . .
C6 C5 C4 119.6(4) . .
C3 C4 C5 120.6(4) . .
C50 C49 C48 119.4(3) . .
C4 C3 C2 122.7(4) . .
C30 C29 C28 119.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu4 2.6701(6) .
I1 Cu2 2.7144(6) .
I1 Cu1 2.7382(6) .
I3 Cu3 2.6315(7) .
I3 Cu2 2.7184(7) .
I3 Cu4 2.7632(6) .
I2 Cu2 2.6763(6) .
I2 Cu1 2.6978(6) .
I2 Cu3 2.7118(7) .
I4 Cu1 2.6677(6) .
I4 Cu4 2.6846(7) .
I4 Cu3 2.8440(6) .
Cu2 P2 2.2582(9) .
Cu2 Cu1 3.0357(8) .
Cu1 P1 2.2559(10) .
Cu4 P4 2.2439(10) .
Cu3 P3 2.2600(9) .
P1 C13 1.807(3) .
P1 C1 1.829(3) .
P1 C7 1.829(4) .
P3 C41 1.818(3) .
P3 C53 1.827(3) .
P3 C47 1.831(3) .
P4 C73 1.808(3) .
P4 C61 1.832(3) .
P4 C67 1.833(3) .
P2 C33 1.817(3) .
P2 C27 1.822(3) .
P2 C21 1.838(3) .
C33 C34 1.397(4) .
C33 C38 1.405(4) .
C14 C15 1.375(4) .
C14 C13 1.399(4) .
N1 C16 1.357(4) .
N1 C20 1.433(4) .
N1 C19 1.440(4) .
C53 C58 1.376(4) .
C53 C54 1.404(5) .
C74 C73 1.382(4) .
C74 C75 1.388(4) .
C27 C28 1.358(5) .
C27 C32 1.394(5) .
C13 C18 1.385(4) .
C47 C52 1.368(5) .
C47 C48 1.376(4) .
C15 C16 1.405(4) .
C41 C46 1.367(5) .
C41 C42 1.384(4) .
C73 C78 1.421(5) .
C61 C66 1.365(5) .
C61 C62 1.390(4) .
C67 C68 1.382(5) .
C67 C72 1.402(4) .
C78 C77 1.383(5) .
C1 C6 1.374(5) .
C1 C2 1.419(5) .
C68 C69 1.399(5) .
C16 C17 1.405(4) .
C7 C12 1.354(5) .
C7 C8 1.395(5) .
C52 C51 1.374(5) .
C21 C22 1.375(4) .
C21 C26 1.392(5) .
C22 C23 1.337(5) .
C62 C63 1.391(5) .
C38 C37 1.393(5) .
C75 C76 1.393(5) .
C44 C43 1.294(6) .
C44 C45 1.410(6) .
N2 C36 1.373(4) .
N2 C40 1.422(5) .
N2 C39 1.476(5) .
C34 C35 1.367(4) .
C18 C17 1.381(4) .
C36 C35 1.388(4) .
C36 C37 1.406(4) .
C6 C5 1.410(6) .
C43 C42 1.387(5) .
C54 C55 1.382(5) .
C2 C3 1.422(6) .
C77 C76 1.376(5) .
C55 C56 1.359(5) .
C46 C45 1.381(6) .
N4 C76 1.363(5) .
N4 C79 1.414(7) .
N4 C80 1.463(6) .
C56 C57 1.409(5) .
C56 N3 1.419(5) .
C48 C49 1.388(5) .
C26 C25 1.422(6) .
C57 C58 1.371(5) .
N3 C60 1.410(6) .
N3 C59 1.461(8) .
C66 C65 1.393(6) .
C25 C24 1.379(6) .
C63 C64 1.343(6) .
C69 C70 1.341(5) .
C28 C29 1.359(6) .
C12 C11 1.381(7) .
C64 C65 1.360(7) .
C50 C51 1.346(5) .
C50 C49 1.368(6) .
C32 C31 1.350(6) .
C23 C24 1.345(7) .
C8 C9 1.379(7) .
C10 C11 1.332(7) .
C10 C9 1.341(7) .
C30 C29 1.353(7) .
C30 C31 1.389(6) .
C72 C71 1.423(5) .
C70 C71 1.388(7) .
C5 C4 1.430(7) .
C4 C3 1.275(7) .
