#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:17:47 +0300 (Fri, 05 May 2023) $
#$Revision: 283061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131293.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_7131293
loop_
_publ_author_name
'Baranov, Andrey Yu'
'Rakhmanova, Mariana I.'
'Hei, Xiuze'
'Samsonenko, Denis G.'
'Stass, Dmitri V.'
'Bagryanskaya, Irina Yu'
'Ryzhikov, Maxim R.'
'Fedin, Vladimir P.'
'Li, Jing'
'Artem'ev, Alexander V.'
_publ_section_title
;
 A new subclass of copper(I) hybrid emitters showing TADF with near-unity
 quantum yields and a strong solvatochromic effect.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2923
_journal_page_last               2926
_journal_paper_doi               10.1039/d3cc00119a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C74 H70 Cl16 Cu4 I4 N6 P4'
_chemical_formula_weight         2496.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-23 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.7266(15)
_cell_angle_beta                 95.1796(15)
_cell_angle_gamma                93.0511(13)
_cell_formula_units_Z            1
_cell_length_a                   12.32556(19)
_cell_length_b                   12.5965(2)
_cell_length_c                   14.6574(3)
_cell_measurement_reflns_used    8449
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      3.56
_cell_volume                     2240.89(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.923
_diffrn_reflns_theta_min         3.271
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8032
_reflns_number_total             9781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00119a2.cif
_cod_data_source_block           anb15
_cod_depositor_comments
'Adding full bibliography for 7131292--7131295.cif.'
_cod_original_cell_volume        2240.90(7)
_cod_database_code               7131293
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.06981(3) 0.10788(3) 0.50314(3) 0.01866(9) Uani 1 1 d . . . . .
Cu2 Cu 0.28130(3) 0.24711(3) 0.22369(3) 0.01803(9) Uani 1 1 d . . . . .
I1 I 0.10520(2) 0.25662(2) 0.64902(2) 0.02069(6) Uani 1 1 d . . . . .
I2 I -0.14444(2) 0.07862(2) 0.45701(2) 0.01772(5) Uani 1 1 d . . . . .
P1 P 0.15356(6) 0.16098(5) 0.38620(5) 0.01369(16) Uani 1 1 d . . . . .
N1 N 0.3629(2) 0.21071(17) 0.34273(17) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.1875(2) 0.10536(17) 0.20170(17) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.16084(19) 0.33048(17) 0.28460(17) 0.0161(5) Uani 1 1 d . . . . .
C111 C 0.3036(2) 0.1734(2) 0.4060(2) 0.0155(6) Uani 1 1 d . . . . .
C112 C 0.3516(3) 0.1406(2) 0.4860(2) 0.0205(7) Uani 1 1 d . . . . .
H112 H 0.307555 0.115717 0.529671 0.025 Uiso 1 1 calc R U . . .
C113 C 0.4640(3) 0.1445(2) 0.5014(2) 0.0275(8) Uani 1 1 d . . . . .
H113 H 0.498329 0.121815 0.555467 0.033 Uiso 1 1 calc R U . . .
C114 C 0.5256(3) 0.1820(2) 0.4370(2) 0.0291(8) Uani 1 1 d . . . . .
H114 H 0.603114 0.184850 0.445557 0.035 Uiso 1 1 calc R U . . .
C115 C 0.4725(3) 0.2153(2) 0.3599(2) 0.0251(7) Uani 1 1 d . . . . .
H115 H 0.515453 0.242816 0.316636 0.030 Uiso 1 1 calc R U . . .
C121 C 0.1322(2) 0.0783(2) 0.2715(2) 0.0141(6) Uani 1 1 d . . . . .
C122 C 0.0577(2) -0.0109(2) 0.2599(2) 0.0192(7) Uani 1 1 d . . . . .
H122 H 0.018860 -0.027591 0.309885 0.023 Uiso 1 1 calc R U . . .
C123 C 0.0411(3) -0.0745(2) 0.1752(2) 0.0239(7) Uani 1 1 d . . . . .
H123 H -0.009260 -0.135638 0.166065 0.029 Uiso 1 1 calc R U . . .
C124 C 0.0981(3) -0.0490(2) 0.1038(2) 0.0270(8) Uani 1 1 d . . . . .
H124 H 0.088358 -0.092268 0.044996 0.032 Uiso 1 1 calc R U . . .
C125 C 0.1702(3) 0.0415(2) 0.1196(2) 0.0242(7) Uani 1 1 d . . . . .
H125 H 0.209284 0.059233 0.070140 0.029 Uiso 1 1 calc R U . . .
C131 C 0.1160(2) 0.29207(19) 0.3551(2) 0.0141(6) Uani 1 1 d . . . . .
C132 C 0.0387(3) 0.3466(2) 0.4031(2) 0.0194(7) Uani 1 1 d . . . . .
H132 H 0.008843 0.318257 0.452952 0.023 Uiso 1 1 calc R U . . .
C133 C 0.0059(3) 0.4426(2) 0.3773(2) 0.0221(7) Uani 1 1 d . . . . .
H133 H -0.046929 0.480993 0.409127 0.026 Uiso 1 1 calc R U . . .
C134 C 0.0509(3) 0.4816(2) 0.3051(2) 0.0205(7) Uani 1 1 d . . . . .
H134 H 0.030209 0.547536 0.286424 0.025 Uiso 1 1 calc R U . . .
C135 C 0.1268(3) 0.4232(2) 0.2603(2) 0.0194(7) Uani 1 1 d . . . . .
H135 H 0.156434 0.449977 0.209560 0.023 Uiso 1 1 calc R U . . .
P2 P 0.36462(6) 0.33368(5) 0.12903(5) 0.01642(17) Uani 1 1 d . . . . .
C211 C 0.4537(2) 0.4472(2) 0.1898(2) 0.0180(6) Uani 1 1 d . . . . .
C212 C 0.5565(3) 0.4755(2) 0.1653(2) 0.0219(7) Uani 1 1 d . . . . .
H212 H 0.583495 0.435245 0.113595 0.026 Uiso 1 1 calc R U . . .
C213 C 0.6205(3) 0.5618(2) 0.2152(2) 0.0257(7) Uani 1 1 d . . . . .
H213 H 0.691277 0.579105 0.198277 0.031 Uiso 1 1 calc R U . . .
C214 C 0.5817(3) 0.6224(2) 0.2892(2) 0.0266(8) Uani 1 1 d . . . . .
H214 H 0.624644 0.682451 0.322577 0.032 Uiso 1 1 calc R U . . .
C215 C 0.4795(3) 0.5948(2) 0.3144(2) 0.0280(8) Uani 1 1 d . . . . .
H215 H 0.452581 0.635846 0.365751 0.034 Uiso 1 1 calc R U . . .
C216 C 0.4161(3) 0.5077(2) 0.2656(2) 0.0236(7) Uani 1 1 d . . . . .
H216 H 0.346352 0.489366 0.284032 0.028 Uiso 1 1 calc R U . . .
C221 C 0.4526(2) 0.2627(2) 0.0520(2) 0.0169(6) Uani 1 1 d . . . . .
C222 C 0.4747(3) 0.2955(2) -0.0317(2) 0.0225(7) Uani 1 1 d . . . . .
H222 H 0.440541 0.355443 -0.051508 0.027 Uiso 1 1 calc R U . . .
C223 C 0.5460(3) 0.2418(2) -0.0865(2) 0.0275(8) Uani 1 1 d . . . . .
H223 H 0.560265 0.264533 -0.143710 0.033 Uiso 1 1 calc R U . . .
C224 C 0.5963(3) 0.1551(2) -0.0575(2) 0.0299(8) Uani 1 1 d . . . . .
H224 H 0.646616 0.119157 -0.094206 0.036 Uiso 1 1 calc R U . . .
C225 C 0.5737(3) 0.1206(3) 0.0241(3) 0.0359(9) Uani 1 1 d . . . . .
H225 H 0.607462 0.060090 0.043305 0.043 Uiso 1 1 calc R U . . .
C226 C 0.5018(3) 0.1738(2) 0.0787(2) 0.0269(8) Uani 1 1 d . . . . .
H226 H 0.486056 0.149085 0.134834 0.032 Uiso 1 1 calc R U . . .
C231 C 0.2716(2) 0.3965(2) 0.0511(2) 0.0177(6) Uani 1 1 d . . . . .
C232 C 0.2857(3) 0.5025(2) 0.0366(2) 0.0234(7) Uani 1 1 d . . . . .
H232 H 0.347484 0.545638 0.066986 0.028 Uiso 1 1 calc R U . . .
C233 C 0.2113(3) 0.5465(2) -0.0214(2) 0.0287(8) Uani 1 1 d . . . . .
H233 H 0.222170 0.619467 -0.030363 0.034 Uiso 1 1 calc R U . . .
C234 C 0.1221(3) 0.4853(3) -0.0659(2) 0.0367(9) Uani 1 1 d . . . . .
H234 H 0.071418 0.515594 -0.106110 0.044 Uiso 1 1 calc R U . . .
C235 C 0.1060(3) 0.3790(3) -0.0522(3) 0.0447(10) Uani 1 1 d . . . . .
H235 H 0.044713 0.336076 -0.083765 0.054 Uiso 1 1 calc R U . . .
C236 C 0.1785(3) 0.3359(2) 0.0070(3) 0.0336(9) Uani 1 1 d . . . . .
H236 H 0.165335 0.263964 0.018049 0.040 Uiso 1 1 calc R U . . .
C1 C -0.2171(3) 0.2289(2) 0.6938(2) 0.0318(8) Uani 1 1 d . . . . .
H1A H -0.241953 0.275284 0.647738 0.038 Uiso 1 1 calc R U . . .
H1B H -0.149262 0.197490 0.674910 0.038 Uiso 1 1 calc R U . . .
Cl11 Cl -0.18953(7) 0.30728(6) 0.80364(6) 0.0335(2) Uani 1 1 d . . . . .
Cl12 Cl -0.31805(7) 0.12505(7) 0.69553(6) 0.0357(2) Uani 1 1 d . . . . .
C2 C 0.3024(4) 0.5263(3) 0.5636(3) 0.0470(11) Uani 1 1 d . . . . .
H2A H 0.364383 0.559078 0.607823 0.056 Uiso 1 1 calc R U . . .
H2B H 0.252021 0.486806 0.598107 0.056 Uiso 1 1 calc R U . . .
Cl21 Cl 0.35103(8) 0.43650(7) 0.47857(6) 0.0417(2) Uani 1 1 d . . . . .
Cl22 Cl 0.23303(8) 0.62912(7) 0.51656(7) 0.0423(2) Uani 1 1 d . . . . .
C3 C 0.6870(3) -0.1044(3) 0.2286(3) 0.0402(9) Uani 1 1 d . . . . .
H3A H 0.743317 -0.102304 0.281522 0.048 Uiso 1 1 calc R U . . .
H3B H 0.649799 -0.177201 0.216951 0.048 Uiso 1 1 calc R U . . .
Cl31 Cl 0.59113(8) -0.00992(7) 0.25753(7) 0.0421(2) Uani 1 1 d . . . . .
Cl32 Cl 0.75050(9) -0.07991(8) 0.13051(7) 0.0470(3) Uani 1 1 d . . . . .
C4 C 0.8250(3) 0.2054(3) 0.2224(3) 0.0436(10) Uani 1 1 d . . . . .
H4A H 0.779236 0.137683 0.203545 0.052 Uiso 1 1 calc R U . . .
H4B H 0.862740 0.202337 0.284475 0.052 Uiso 1 1 calc R U . . .
Cl41 Cl 0.74126(9) 0.31252(8) 0.22919(7) 0.0498(3) Uani 1 1 d . . . . .
Cl42 Cl 0.92232(8) 0.21566(7) 0.14396(7) 0.0437(2) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
I1 Cu1 I2 108.330(14) . . yes
I1 Cu1 I2 110.362(14) . 2_556 yes
I2 Cu1 I2 108.447(13) . 2_556 yes
P1 Cu1 I1 109.55(2) . . yes
P1 Cu1 I2 109.79(2) . 2_556 yes
P1 Cu1 I2 110.35(3) . . yes
N1 Cu2 N3 97.44(10) . . yes
N1 Cu2 P2 121.05(7) . . yes
N2 Cu2 N1 93.12(9) . . yes
N2 Cu2 N3 92.90(9) . . yes
N2 Cu2 P2 131.14(7) . . yes
N3 Cu2 P2 113.59(7) . . yes
Cu1 I2 Cu1 71.552(13) . 2_556 yes
C111 P1 Cu1 114.55(10) . . ?
C111 P1 C121 101.35(13) . . ?
C111 P1 C131 104.60(12) . . ?
C121 P1 Cu1 119.12(9) . . ?
C131 P1 Cu1 114.78(9) . . ?
C131 P1 C121 100.25(12) . . ?
C111 N1 Cu2 118.1(2) . . ?
C111 N1 C115 117.3(3) . . ?
C115 N1 Cu2 124.5(2) . . ?
C121 N2 Cu2 118.05(18) . . ?
C125 N2 Cu2 124.1(2) . . ?
C125 N2 C121 117.6(2) . . ?
C131 N3 Cu2 118.40(18) . . ?
C135 N3 Cu2 123.84(19) . . ?
C135 N3 C131 117.7(2) . . ?
N1 C111 P1 120.0(2) . . ?
N1 C111 C112 122.3(3) . . ?
C112 C111 P1 117.7(2) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 C111 119.4(3) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 120.6 . . ?
C114 C113 C112 118.9(3) . . ?
C114 C113 H113 120.6 . . ?
C113 C114 H114 120.7 . . ?
C113 C114 C115 118.7(3) . . ?
C115 C114 H114 120.7 . . ?
N1 C115 C114 123.4(3) . . ?
N1 C115 H115 118.3 . . ?
C114 C115 H115 118.3 . . ?
N2 C121 P1 119.9(2) . . ?
N2 C121 C122 122.1(3) . . ?
C122 C121 P1 118.0(2) . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.1(3) . . ?
C123 C122 H122 120.5 . . ?
C122 C123 H123 120.2 . . ?
C124 C123 C122 119.5(3) . . ?
C124 C123 H123 120.2 . . ?
C123 C124 H124 120.8 . . ?
C123 C124 C125 118.5(3) . . ?
C125 C124 H124 120.8 . . ?
N2 C125 C124 123.2(3) . . ?
N2 C125 H125 118.4 . . ?
C124 C125 H125 118.4 . . ?
N3 C131 P1 119.3(2) . . ?
N3 C131 C132 121.9(2) . . ?
C132 C131 P1 118.7(2) . . ?
C131 C132 H132 120.4 . . ?
C133 C132 C131 119.2(3) . . ?
C133 C132 H132 120.4 . . ?
C132 C133 H133 120.5 . . ?
C134 C133 C132 118.9(3) . . ?
C134 C133 H133 120.5 . . ?
C133 C134 H134 120.6 . . ?
C133 C134 C135 118.9(3) . . ?
C135 C134 H134 120.6 . . ?
N3 C135 C134 123.3(3) . . ?
N3 C135 H135 118.3 . . ?
C134 C135 H135 118.3 . . ?
C211 P2 Cu2 112.15(10) . . ?
C221 P2 Cu2 119.28(9) . . ?
C221 P2 C211 103.45(13) . . ?
C221 P2 C231 103.67(13) . . ?
C231 P2 Cu2 113.28(10) . . ?
C231 P2 C211 103.33(13) . . ?
C212 C211 P2 124.0(2) . . ?
C212 C211 C216 118.3(3) . . ?
C216 C211 P2 117.7(2) . . ?
C211 C212 H212 119.5 . . ?
C213 C212 C211 121.1(3) . . ?
C213 C212 H212 119.5 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.2(3) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 120.4 . . ?
C213 C214 C215 119.3(3) . . ?
C215 C214 H214 120.4 . . ?
C214 C215 H215 119.7 . . ?
C214 C215 C216 120.7(3) . . ?
C216 C215 H215 119.7 . . ?
C211 C216 H216 119.7 . . ?
C215 C216 C211 120.5(3) . . ?
C215 C216 H216 119.7 . . ?
C222 C221 P2 122.6(2) . . ?
C226 C221 P2 118.7(2) . . ?
C226 C221 C222 118.6(3) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 C221 120.7(3) . . ?
C223 C222 H222 119.6 . . ?
C222 C223 H223 120.1 . . ?
C224 C223 C222 119.7(3) . . ?
C224 C223 H223 120.1 . . ?
C223 C224 H224 119.9 . . ?
C225 C224 C223 120.1(3) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 119.9 . . ?
C224 C225 C226 120.2(3) . . ?
C226 C225 H225 119.9 . . ?
C221 C226 H226 119.7 . . ?
C225 C226 C221 120.5(3) . . ?
C225 C226 H226 119.7 . . ?
C232 C231 P2 123.5(2) . . ?
C232 C231 C236 118.0(3) . . ?
C236 C231 P2 118.4(2) . . ?
C231 C232 H232 119.5 . . ?
C233 C232 C231 121.0(3) . . ?
C233 C232 H232 119.5 . . ?
C232 C233 H233 119.9 . . ?
C234 C233 C232 120.2(3) . . ?
C234 C233 H233 119.9 . . ?
C233 C234 H234 120.1 . . ?
C233 C234 C235 119.8(3) . . ?
C235 C234 H234 120.1 . . ?
C234 C235 H235 120.0 . . ?
C236 C235 C234 120.0(3) . . ?
C236 C235 H235 120.0 . . ?
C231 C236 H236 119.6 . . ?
C235 C236 C231 120.9(3) . . ?
C235 C236 H236 119.6 . . ?
H1A C1 H1B 108.0 . . ?
Cl11 C1 H1A 109.4 . . ?
Cl11 C1 H1B 109.4 . . ?
Cl12 C1 H1A 109.4 . . ?
Cl12 C1 H1B 109.4 . . ?
Cl12 C1 Cl11 111.23(18) . . ?
H2A C2 H2B 107.9 . . ?
Cl21 C2 H2A 109.2 . . ?
Cl21 C2 H2B 109.2 . . ?
Cl21 C2 Cl22 112.1(2) . . ?
Cl22 C2 H2A 109.2 . . ?
Cl22 C2 H2B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
Cl31 C3 H3A 109.1 . . ?
Cl31 C3 H3B 109.1 . . ?
Cl32 C3 H3A 109.1 . . ?
Cl32 C3 H3B 109.1 . . ?
Cl32 C3 Cl31 112.29(19) . . ?
H4A C4 H4B 107.8 . . ?
Cl41 C4 H4A 109.1 . . ?
Cl41 C4 H4B 109.1 . . ?
Cl41 C4 Cl42 112.62(19) . . ?
Cl42 C4 H4A 109.1 . . ?
Cl42 C4 H4B 109.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I1 2.6344(4) . yes
Cu1 I2 2.6596(4) . yes
Cu1 I2 2.6848(4) 2_556 yes
Cu1 P1 2.2372(8) . yes
Cu2 N1 2.053(3) . yes
Cu2 N2 2.046(2) . yes
Cu2 N3 2.063(2) . yes
Cu2 P2 2.1711(8) . yes
P1 C111 1.841(3) . ?
P1 C121 1.845(3) . ?
P1 C131 1.843(3) . ?
N1 C111 1.348(4) . ?
N1 C115 1.349(4) . ?
N2 C121 1.350(4) . ?
N2 C125 1.348(4) . ?
N3 C131 1.347(3) . ?
N3 C135 1.344(3) . ?
C111 C112 1.388(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.381(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.379(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.380(5) . ?
C115 H115 0.9500 . ?
C121 C122 1.396(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.377(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.375(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.388(4) . ?
C125 H125 0.9500 . ?
C131 C132 1.391(4) . ?
C132 H132 0.9500 . ?
C132 C133 1.385(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.373(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.378(4) . ?
C135 H135 0.9500 . ?
P2 C211 1.832(3) . ?
P2 C221 1.818(3) . ?
P2 C231 1.830(3) . ?
C211 C212 1.390(4) . ?
C211 C216 1.391(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.389(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.377(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.385(5) . ?
C215 H215 0.9500 . ?
C215 C216 1.386(4) . ?
C216 H216 0.9500 . ?
C221 C222 1.391(4) . ?
C221 C226 1.386(4) . ?
C222 H222 0.9500 . ?
C222 C223 1.386(4) . ?
C223 H223 0.9500 . ?
C223 C224 1.381(4) . ?
C224 H224 0.9500 . ?
C224 C225 1.374(5) . ?
C225 H225 0.9500 . ?
C225 C226 1.386(5) . ?
C226 H226 0.9500 . ?
C231 C232 1.384(4) . ?
C231 C236 1.399(4) . ?
C232 H232 0.9500 . ?
C232 C233 1.382(4) . ?
C233 H233 0.9500 . ?
C233 C234 1.369(5) . ?
C234 H234 0.9500 . ?
C234 C235 1.387(5) . ?
C235 H235 0.9500 . ?
C235 C236 1.373(5) . ?
C236 H236 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Cl11 1.766(3) . ?
C1 Cl12 1.761(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 Cl21 1.738(4) . ?
C2 Cl22 1.771(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 Cl31 1.760(4) . ?
C3 Cl32 1.752(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 Cl41 1.739(4) . ?
C4 Cl42 1.747(4) . ?
