#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:17:47 +0300 (Fri, 05 May 2023) $
#$Revision: 283061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131295.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_7131295
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_moiety         'C53 H45 Cu2 I2 N4 P3'
_chemical_formula_sum            'C53 H45 Cu2 I2 N4 P3'
_chemical_formula_weight         1211.72
_chemical_name_systematic
'Di-nuclear complex of copper(I) iodide with tris(2-pyridyl)  phosphine and triphenylphosphine (acetonitrile solvate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.060(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3560(15)
_cell_length_b                   14.3616(12)
_cell_length_c                   20.5605(18)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.44
_cell_volume                     5043.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73506
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+19.7176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6585
_reflns_number_total             8894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00119a2.cif
_cod_data_source_block           e1
_cod_depositor_comments
'Adding full bibliography for 7131292--7131295.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131295
_shelx_shelxl_version_number     2014/7
_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   0.406
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
I1 I 0.91631(2) 0.88139(3) 0.64649(2) 0.05247(12) Uani 1 1 d . . . . .
I2 I 0.87152(3) 1.18064(3) 0.64614(2) 0.05628(13) Uani 1 1 d . . . . .
Cu2 Cu 0.65645(4) 1.00795(5) 0.30138(3) 0.04350(17) Uani 1 1 d . . . . .
Cu1 Cu 0.80510(4) 1.01353(4) 0.60626(3) 0.03771(16) Uani 1 1 d . . . . .
P1 P 0.74633(7) 1.00694(8) 0.48090(7) 0.0316(3) Uani 1 1 d . . . . .
P2 P 0.73327(8) 0.97388(9) 0.66463(7) 0.0358(3) Uani 1 1 d . . . . .
P3 P 0.59892(9) 1.00495(10) 0.18176(7) 0.0413(3) Uani 1 1 d . . . . .
N1 N 0.7709(3) 1.0504(3) 0.3624(2) 0.0424(10) Uani 1 1 d . . . . .
N2 N 0.6733(3) 0.8875(3) 0.3610(2) 0.0440(11) Uani 1 1 d . . . . .
N3 N 0.6169(2) 1.0858(3) 0.3607(2) 0.0410(10) Uani 1 1 d . . . . .
C51 C 0.6625(3) 1.0869(3) 0.4345(3) 0.0361(11) Uani 1 1 d . . . . .
N1S N 0.6351(7) 0.4765(9) 0.4267(6) 0.169(5) Uani 1 1 d . . . . .
C1 C 0.6793(3) 0.8663(4) 0.6251(3) 0.0402(12) Uani 1 1 d . . . . .
C2 C 0.6113(4) 0.8685(4) 0.5586(3) 0.0531(15) Uani 1 1 d . . . . .
H2A H 0.5906 0.9254 0.5365 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5737(4) 0.7866(5) 0.5244(4) 0.0678(19) Uani 1 1 d . . . . .
H3A H 0.5278 0.7892 0.4798 0.081 Uiso 1 1 calc R U . . .
C4 C 0.6035(5) 0.7024(5) 0.5557(4) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.5776 0.6478 0.5327 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6709(5) 0.6984(4) 0.6205(4) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.6915 0.6409 0.6416 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7095(4) 0.7798(4) 0.6554(3) 0.0550(15) Uani 1 1 d . . . . .
H6A H 0.7559 0.7763 0.6995 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6573(3) 1.0512(4) 0.6650(3) 0.0397(12) Uani 1 1 d . . . . .
C8 C 0.5922(4) 1.0188(4) 0.6687(4) 0.0599(17) Uani 1 1 d . . . . .
H8A H 0.5831 0.9551 0.6667 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5403(4) 1.0790(5) 0.6751(4) 0.072(2) Uani 1 1 d . . . . .
H9A H 0.4965 1.0556 0.6771 0.086 Uiso 1 1 calc R U . . .
C10 C 0.5531(4) 1.1733(5) 0.6785(4) 0.0618(17) Uani 1 1 d . . . . .
H10A H 0.5185 1.2140 0.6836 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6171(3) 1.2068(4) 0.6745(3) 0.0497(14) Uani 1 1 d . . . . .
H11A H 0.6255 1.2707 0.6759 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6695(3) 1.1464(4) 0.6683(3) 0.0435(13) Uani 1 1 d . . . . .
H12A H 0.7132 1.1700 0.6664 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7925(3) 0.9518(3) 0.7633(3) 0.0380(11) Uani 1 1 d . . . . .
C14 C 0.7622(4) 0.9130(4) 0.8069(3) 0.0521(15) Uani 1 1 d . . . . .
H14A H 0.7104 0.8931 0.7853 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8092(4) 0.9041(5) 0.8821(3) 0.0614(18) Uani 1 1 d . . . . .
H15A H 0.7882 0.8789 0.9106 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8853(4) 0.9313(5) 0.9152(3) 0.0642(18) Uani 1 1 d . . . . .
H16A H 0.9159 0.9250 0.9659 0.077 Uiso 1 1 calc R U . . .
C17 C 0.9167(4) 0.9683(4) 0.8731(3) 0.0580(16) Uani 1 1 d . . . . .
H17A H 0.9690 0.9864 0.8953 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8704(3) 0.9786(4) 0.7975(3) 0.0466(13) Uani 1 1 d . . . . .
H18A H 0.8920 1.0039 0.7695 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8068(3) 1.0417(3) 0.4365(3) 0.0358(11) Uani 1 1 d . . . . .
C20 C 0.6498(4) 0.8040(4) 0.3302(3) 0.0603(17) Uani 1 1 d . . . . .
H20A H 0.6261 0.7998 0.2791 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6584(4) 0.7243(4) 0.3693(3) 0.0611(17) Uani 1 1 d . . . . .
H21A H 0.6403 0.6677 0.3453 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6939(4) 0.7292(4) 0.4441(3) 0.0537(15) Uani 1 1 d . . . . .
H22A H 0.7003 0.6759 0.4721 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7206(3) 0.8152(4) 0.4786(3) 0.0442(13) Uani 1 1 d . . . . .
H23A H 0.7458 0.8200 0.5297 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7088(3) 0.8932(3) 0.4352(3) 0.0351(11) Uani 1 1 d . . . . .
C25 C 0.4932(3) 0.9874(3) 0.1422(3) 0.0417(12) Uani 1 1 d . . . . .
C26 C 0.4408(4) 1.0598(5) 0.1137(4) 0.0701(19) Uani 1 1 d . . . . .
H26A H 0.4586 1.1188 0.1101 0.084 Uiso 1 1 calc R U . . .
C27 C 0.3623(4) 1.0458(5) 0.0903(5) 0.084(2) Uani 1 1 d . . . . .
H27A H 0.3277 1.0953 0.0701 0.101 Uiso 1 1 calc R U . . .
C28 C 0.3341(4) 0.9602(4) 0.0961(4) 0.0597(16) Uani 1 1 d . . . . .
H28A H 0.2809 0.9513 0.0801 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3854(4) 0.8893(5) 0.1256(4) 0.0700(19) Uani 1 1 d . . . . .
H29A H 0.3675 0.8315 0.1317 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4650(4) 0.9013(4) 0.1472(4) 0.0605(17) Uani 1 1 d . . . . .
H30A H 0.4989 0.8509 0.1650 0.073 Uiso 1 1 calc R U . . .
C31 C 0.6329(3) 0.9141(4) 0.1414(3) 0.0468(13) Uani 1 1 d . . . . .
C32 C 0.5880(4) 0.8764(5) 0.0721(3) 0.0646(18) Uani 1 1 d . . . . .
H32A H 0.5361 0.8949 0.0447 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6184(5) 0.8124(5) 0.0429(4) 0.072(2) Uani 1 1 d . . . . .
H33A H 0.5867 0.7867 -0.0033 0.087 Uiso 1 1 calc R U . . .
C34 C 0.6946(5) 0.7865(5) 0.0814(5) 0.078(2) Uani 1 1 d . . . . .
H34A H 0.7158 0.7459 0.0603 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7402(5) 0.8196(5) 0.1507(5) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.7919 0.8001 0.1777 0.109 Uiso 1 1 calc R U . . .
C36 C 0.7085(4) 0.8836(5) 0.1811(4) 0.074(2) Uani 1 1 d . . . . .
H36A H 0.7393 0.9056 0.2288 0.089 Uiso 1 1 calc R U . . .
C37 C 0.6089(3) 1.1128(4) 0.1393(3) 0.0451(13) Uani 1 1 d . . . . .
C38 C 0.6180(4) 1.1165(4) 0.0766(3) 0.0554(15) Uani 1 1 d . . . . .
H38A H 0.6208 1.0615 0.0541 0.066 Uiso 1 1 calc R U . . .
C39 C 0.6231(4) 1.2014(5) 0.0471(4) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.6285 1.2027 0.0045 0.085 Uiso 1 1 calc R U . . .
C40 C 0.6202(4) 1.2827(5) 0.0793(4) 0.0653(18) Uani 1 1 d . . . . .
H40A H 0.6240 1.3393 0.0591 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6119(5) 1.2808(5) 0.1411(5) 0.089(3) Uani 1 1 d . . . . .
H41A H 0.6093 1.3362 0.1633 0.107 Uiso 1 1 calc R U . . .
C42 C 0.6073(5) 1.1965(5) 0.1709(4) 0.084(2) Uani 1 1 d . . . . .
H42A H 0.6030 1.1963 0.2141 0.100 Uiso 1 1 calc R U . . .
C43 C 0.6480(3) 1.1488(4) 0.4783(3) 0.0501(14) Uani 1 1 d . . . . .
H43A H 0.6796 1.1483 0.5292 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5868(4) 1.2116(5) 0.4466(4) 0.0627(17) Uani 1 1 d . . . . .
H44A H 0.5783 1.2554 0.4754 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5389(4) 1.2078(4) 0.3720(4) 0.0606(17) Uani 1 1 d . . . . .
H45A H 0.4958 1.2471 0.3494 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5560(3) 1.1448(4) 0.3313(3) 0.0511(14) Uani 1 1 d . . . . .
H46A H 0.5235 1.1430 0.2806 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8152(4) 1.0778(4) 0.3314(3) 0.0541(15) Uani 1 1 d . . . . .
H47A H 0.7913 1.0855 0.2805 0.065 Uiso 1 1 calc R U . . .
C48 C 0.8933(4) 1.0948(5) 0.3710(4) 0.0620(17) Uani 1 1 d . . . . .
H48A H 0.9218 1.1134 0.3474 0.074 Uiso 1 1 calc R U . . .
C49 C 0.9296(3) 1.0844(4) 0.4458(4) 0.0568(16) Uani 1 1 d . . . . .
H49A H 0.9832 1.0946 0.4735 0.068 Uiso 1 1 calc R U . . .
C50 C 0.8855(3) 1.0585(4) 0.4797(3) 0.0442(13) Uani 1 1 d . . . . .
H50A H 0.9086 1.0526 0.5307 0.053 Uiso 1 1 calc R U . . .
C2S C 0.6078(6) 0.4626(6) 0.3668(6) 0.093(3) Uani 1 1 d . . . . .
C1S C 0.5733(6) 0.4467(7) 0.2884(5) 0.117(3) Uani 1 1 d . . . . .
H1S H 0.5421 0.4996 0.2626 0.175 Uiso 1 1 calc R U . . .
H2S H 0.5408 0.3922 0.2757 0.175 Uiso 1 1 calc R U . . .
H3S H 0.6140 0.4377 0.2749 0.175 Uiso 1 1 calc R U . . .
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'
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'
H H 0.0000 0.0000 '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
N3 Cu2 N2 95.92(17) . . ?
N3 Cu2 N1 94.14(17) . . ?
N2 Cu2 N1 93.58(18) . . ?
N3 Cu2 P3 123.26(13) . . ?
N2 Cu2 P3 120.81(12) . . ?
N1 Cu2 P3 121.83(12) . . ?
P1 Cu1 P2 118.59(5) . . ?
P1 Cu1 I2 107.31(4) . . ?
P2 Cu1 I2 112.71(4) . . ?
P1 Cu1 I1 102.71(4) . . ?
P2 Cu1 I1 104.95(4) . . ?
I2 Cu1 I1 109.89(3) . . ?
C51 P1 C24 104.3(2) . . ?
C51 P1 C19 100.5(2) . . ?
C24 P1 C19 100.0(2) . . ?
C51 P1 Cu1 114.14(16) . . ?
C24 P1 Cu1 118.59(16) . . ?
C19 P1 Cu1 116.74(17) . . ?
C13 P2 C1 106.0(2) . . ?
C13 P2 C7 100.6(2) . . ?
C1 P2 C7 102.8(2) . . ?
C13 P2 Cu1 113.92(18) . . ?
C1 P2 Cu1 109.71(16) . . ?
C7 P2 Cu1 122.19(17) . . ?
C31 P3 C37 104.3(3) . . ?
C31 P3 C25 105.4(3) . . ?
C37 P3 C25 104.5(2) . . ?
C31 P3 Cu2 115.21(19) . . ?
C37 P3 Cu2 114.21(17) . . ?
C25 P3 Cu2 112.15(16) . . ?
C47 N1 C19 117.3(5) . . ?
C47 N1 Cu2 122.7(4) . . ?
C19 N1 Cu2 119.6(3) . . ?
C20 N2 C24 118.1(5) . . ?
C20 N2 Cu2 123.4(4) . . ?
C24 N2 Cu2 118.5(3) . . ?
C51 N3 C46 118.1(5) . . ?
C51 N3 Cu2 116.4(3) . . ?
C46 N3 Cu2 124.8(4) . . ?
N3 C51 C43 120.8(5) . . ?
N3 C51 P1 121.7(4) . . ?
C43 C51 P1 117.4(4) . . ?
C2 C1 C6 117.9(5) . . ?
C2 C1 P2 120.0(4) . . ?
C6 C1 P2 121.6(4) . . ?
C1 C2 C3 120.7(6) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 C12 118.0(5) . . ?
C8 C7 P2 123.2(4) . . ?
C12 C7 P2 118.5(4) . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C18 118.0(5) . . ?
C14 C13 P2 123.2(4) . . ?
C18 C13 P2 118.7(4) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
N1 C19 C50 122.5(5) . . ?
N1 C19 P1 118.1(4) . . ?
C50 C19 P1 119.4(4) . . ?
N2 C20 C21 123.8(6) . . ?
N2 C20 H20A 118.1 . . ?
C21 C20 H20A 118.1 . . ?
C20 C21 C22 118.7(6) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
N2 C24 C23 121.5(5) . . ?
N2 C24 P1 119.8(4) . . ?
C23 C24 P1 118.7(4) . . ?
C30 C25 C26 118.1(6) . . ?
C30 C25 P3 119.5(4) . . ?
C26 C25 P3 122.1(4) . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 121.3(6) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C25 C30 C29 120.3(6) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C36 C31 C32 117.8(6) . . ?
C36 C31 P3 118.0(5) . . ?
C32 C31 P3 124.1(5) . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 119.3(7) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C31 C36 C35 120.8(7) . . ?
C31 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C42 C37 C38 116.7(6) . . ?
C42 C37 P3 118.9(4) . . ?
C38 C37 P3 124.4(4) . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C41 C40 C39 119.4(6) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C40 C41 C42 119.7(7) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C41 C42 C37 122.5(6) . . ?
C41 C42 H42A 118.7 . . ?
C37 C42 H42A 118.8 . . ?
C51 C43 C44 120.2(6) . . ?
C51 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 118.7(6) . . ?
C45 C44 H44A 120.7 . . ?
C43 C44 H44A 120.7 . . ?
C44 C45 C46 118.6(6) . . ?
C44 C45 H45A 120.7 . . ?
C46 C45 H45A 120.7 . . ?
N3 C46 C45 123.6(6) . . ?
N3 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N1 C47 C48 123.0(6) . . ?
N1 C47 H47A 118.5 . . ?
C48 C47 H47A 118.5 . . ?
C49 C48 C47 119.6(6) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 119.0(6) . . ?
C48 C49 H49A 120.5 . . ?
C50 C49 H49A 120.5 . . ?
C19 C50 C49 118.6(5) . . ?
C19 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
N1S C2S C1S 178.4(13) . . ?
C2S C1S H1S 109.5 . . ?
C2S C1S H2S 109.5 . . ?
H1S C1S H2S 109.5 . . ?
C2S C1S H3S 109.5 . . ?
H1S C1S H3S 109.5 . . ?
H2S C1S H3S 109.5 . . ?
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 2.6915(7) . ?
I2 Cu1 2.6633(7) . ?
Cu2 N3 2.050(4) . ?
Cu2 N2 2.056(4) . ?
Cu2 N1 2.059(4) . ?
Cu2 P3 2.1713(14) . ?
Cu1 P1 2.2777(14) . ?
Cu1 P2 2.2951(14) . ?
P1 C51 1.845(5) . ?
P1 C24 1.854(5) . ?
P1 C19 1.860(5) . ?
P2 C13 1.828(5) . ?
P2 C1 1.827(5) . ?
P2 C7 1.846(5) . ?
P3 C31 1.827(6) . ?
P3 C37 1.832(6) . ?
P3 C25 1.829(6) . ?
N1 C47 1.345(7) . ?
N1 C19 1.350(6) . ?
N2 C20 1.333(7) . ?
N2 C24 1.348(6) . ?
N3 C51 1.350(6) . ?
N3 C46 1.343(7) . ?
C51 C43 1.386(7) . ?
N1S C2S 1.107(12) . ?
C1 C2 1.382(8) . ?
C1 C6 1.389(8) . ?
C2 C3 1.387(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.363(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.359(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(7) . ?
C7 C12 1.383(7) . ?
C8 C9 1.377(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.367(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(7) . ?
C13 C18 1.386(7) . ?
C14 C15 1.382(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.356(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C50 1.377(7) . ?
C20 C21 1.362(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.360(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.396(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(7) . ?
C23 H23A 0.9300 . ?
C25 C30 1.375(8) . ?
C25 C26 1.378(8) . ?
C26 C27 1.375(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.373(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.351(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.399(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.370(9) . ?
C31 C32 1.383(8) . ?
C32 C33 1.373(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.358(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.361(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.404(10) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.374(8) . ?
C37 C38 1.381(8) . ?
C38 C39 1.386(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.356(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.353(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.379(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.384(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.370(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.374(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.362(8) . ?
C47 H47A 0.9300 . ?
C48 C49 1.364(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.384(8) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C2S C1S 1.442(13) . ?
C1S H1S 0.9600 . ?
C1S H2S 0.9600 . ?
C1S H3S 0.9600 . ?
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C46 N3 C51 C43 -1.7(8) . . . . ?
Cu2 N3 C51 C43 169.3(4) . . . . ?
C46 N3 C51 P1 178.6(4) . . . . ?
Cu2 N3 C51 P1 -10.5(5) . . . . ?
C24 P1 C51 N3 -43.0(5) . . . . ?
C19 P1 C51 N3 60.3(4) . . . . ?
Cu1 P1 C51 N3 -174.0(4) . . . . ?
C24 P1 C51 C43 137.2(4) . . . . ?
C19 P1 C51 C43 -119.4(4) . . . . ?
Cu1 P1 C51 C43 6.3(5) . . . . ?
C13 P2 C1 C2 158.1(4) . . . . ?
C7 P2 C1 C2 52.9(5) . . . . ?
Cu1 P2 C1 C2 -78.5(4) . . . . ?
C13 P2 C1 C6 -29.9(5) . . . . ?
C7 P2 C1 C6 -135.0(5) . . . . ?
Cu1 P2 C1 C6 93.5(4) . . . . ?
C6 C1 C2 C3 1.6(8) . . . . ?
P2 C1 C2 C3 173.9(5) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C3 C4 C5 C6 0.6(11) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
P2 C1 C6 C5 -173.8(5) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C13 P2 C7 C8 -82.5(5) . . . . ?
C1 P2 C7 C8 26.8(6) . . . . ?
Cu1 P2 C7 C8 150.2(5) . . . . ?
C13 P2 C7 C12 91.7(4) . . . . ?
C1 P2 C7 C12 -159.0(4) . . . . ?
Cu1 P2 C7 C12 -35.6(5) . . . . ?
C12 C7 C8 C9 0.2(10) . . . . ?
P2 C7 C8 C9 174.5(6) . . . . ?
C7 C8 C9 C10 -0.4(12) . . . . ?
C8 C9 C10 C11 0.9(11) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C8 C7 C12 C11 -0.5(8) . . . . ?
P2 C7 C12 C11 -175.0(4) . . . . ?
C10 C11 C12 C7 1.0(9) . . . . ?
C1 P2 C13 C14 -49.1(5) . . . . ?
C7 P2 C13 C14 57.7(5) . . . . ?
Cu1 P2 C13 C14 -169.8(4) . . . . ?
C1 P2 C13 C18 134.1(4) . . . . ?
C7 P2 C13 C18 -119.2(4) . . . . ?
Cu1 P2 C13 C18 13.4(5) . . . . ?
C18 C13 C14 C15 1.3(8) . . . . ?
P2 C13 C14 C15 -175.6(4) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C17 -0.3(10) . . . . ?
C15 C16 C17 C18 0.8(10) . . . . ?
C16 C17 C18 C13 -0.3(9) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
P2 C13 C18 C17 176.3(4) . . . . ?
C47 N1 C19 C50 -0.9(8) . . . . ?
Cu2 N1 C19 C50 172.3(4) . . . . ?
C47 N1 C19 P1 178.4(4) . . . . ?
Cu2 N1 C19 P1 -8.4(5) . . . . ?
C51 P1 C19 N1 -47.4(4) . . . . ?
C24 P1 C19 N1 59.3(4) . . . . ?
Cu1 P1 C19 N1 -171.4(3) . . . . ?
C51 P1 C19 C50 131.9(4) . . . . ?
C24 P1 C19 C50 -121.4(4) . . . . ?
Cu1 P1 C19 C50 7.9(5) . . . . ?
C24 N2 C20 C21 1.1(10) . . . . ?
Cu2 N2 C20 C21 -177.7(5) . . . . ?
N2 C20 C21 C22 -0.9(11) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C20 N2 C24 C23 -0.2(8) . . . . ?
Cu2 N2 C24 C23 178.7(4) . . . . ?
C20 N2 C24 P1 177.5(4) . . . . ?
Cu2 N2 C24 P1 -3.6(6) . . . . ?
C22 C23 C24 N2 -0.9(8) . . . . ?
C22 C23 C24 P1 -178.6(4) . . . . ?
C51 P1 C24 N2 51.3(5) . . . . ?
C19 P1 C24 N2 -52.4(4) . . . . ?
Cu1 P1 C24 N2 179.6(3) . . . . ?
C51 P1 C24 C23 -131.0(4) . . . . ?
C19 P1 C24 C23 125.4(4) . . . . ?
Cu1 P1 C24 C23 -2.7(5) . . . . ?
C31 P3 C25 C30 53.6(5) . . . . ?
C37 P3 C25 C30 163.2(5) . . . . ?
Cu2 P3 C25 C30 -72.5(5) . . . . ?
C31 P3 C25 C26 -132.9(5) . . . . ?
C37 P3 C25 C26 -23.3(6) . . . . ?
Cu2 P3 C25 C26 101.0(5) . . . . ?
C30 C25 C26 C27 -0.6(10) . . . . ?
P3 C25 C26 C27 -174.2(6) . . . . ?
C25 C26 C27 C28 1.5(12) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C27 C28 C29 C30 -2.5(11) . . . . ?
C26 C25 C30 C29 -1.7(9) . . . . ?
P3 C25 C30 C29 172.0(5) . . . . ?
C28 C29 C30 C25 3.4(11) . . . . ?
C37 P3 C31 C36 97.7(6) . . . . ?
C25 P3 C31 C36 -152.5(5) . . . . ?
Cu2 P3 C31 C36 -28.3(6) . . . . ?
C37 P3 C31 C32 -79.7(6) . . . . ?
C25 P3 C31 C32 30.1(6) . . . . ?
Cu2 P3 C31 C32 154.3(5) . . . . ?
C36 C31 C32 C33 -1.6(10) . . . . ?
P3 C31 C32 C33 175.8(5) . . . . ?
C31 C32 C33 C34 -1.7(11) . . . . ?
C32 C33 C34 C35 3.7(12) . . . . ?
C33 C34 C35 C36 -2.3(12) . . . . ?
C32 C31 C36 C35 3.0(11) . . . . ?
P3 C31 C36 C35 -174.6(6) . . . . ?
C34 C35 C36 C31 -1.1(12) . . . . ?
C31 P3 C37 C42 -163.6(6) . . . . ?
C25 P3 C37 C42 86.0(6) . . . . ?
Cu2 P3 C37 C42 -36.9(6) . . . . ?
C31 P3 C37 C38 16.4(6) . . . . ?
C25 P3 C37 C38 -94.0(5) . . . . ?
Cu2 P3 C37 C38 143.1(5) . . . . ?
C42 C37 C38 C39 -1.7(10) . . . . ?
P3 C37 C38 C39 178.3(5) . . . . ?
C37 C38 C39 C40 0.9(10) . . . . ?
C38 C39 C40 C41 -0.4(11) . . . . ?
C39 C40 C41 C42 0.7(13) . . . . ?
C40 C41 C42 C37 -1.7(14) . . . . ?
C38 C37 C42 C41 2.1(12) . . . . ?
P3 C37 C42 C41 -177.9(7) . . . . ?
N3 C51 C43 C44 -0.8(8) . . . . ?
P1 C51 C43 C44 179.0(5) . . . . ?
C51 C43 C44 C45 3.2(9) . . . . ?
C43 C44 C45 C46 -3.1(10) . . . . ?
C51 N3 C46 C45 1.8(8) . . . . ?
Cu2 N3 C46 C45 -168.3(5) . . . . ?
C44 C45 C46 N3 0.6(10) . . . . ?
C19 N1 C47 C48 1.4(9) . . . . ?
Cu2 N1 C47 C48 -171.5(5) . . . . ?
N1 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C50 -1.3(10) . . . . ?
N1 C19 C50 C49 -0.6(8) . . . . ?
P1 C19 C50 C49 -180.0(4) . . . . ?
C48 C49 C50 C19 1.7(9) . . . . ?
