#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:06:10 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063002.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_7063002
loop_
_publ_author_name
'Govdi, Anastasia I.'
'Danilkina, Natalia A.'
'Shtyrov, Andrey A.'
'Ryazantsev, Mikhail N.'
'Kim, Mia D.'
'Kryukova, Mariya A.'
'Balova, Irina A.'
_publ_section_title
;
 Cu-catalyzed cycloaddition of aryl azides to 1-iodobuta-1,3-diynes: an
 experimental and quantum chemical study of unusual regiochemistry
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4831
_journal_page_last               4845
_journal_paper_doi               10.1039/D3NJ03823H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C54 H45 Cu2 I2 P3'
_chemical_formula_sum            'C54 H45 Cu2 I2 P3'
_chemical_formula_weight         1167.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.593(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3589(4)
_cell_length_b                   20.5853(7)
_cell_length_c                   11.7439(6)
_cell_measurement_reflns_used    11749
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      35.1840
_cell_measurement_theta_min      3.2170
_cell_volume                     2412.11(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -76.00  -47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.2878  126.0000  -40.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00  -67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.2878  -19.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   -9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.2878  -19.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3816  178.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3816   19.0000   30.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3816  -99.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   71.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3816  178.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega  -99.00  -23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.2468  -57.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  9 omega -107.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.2468 -178.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega  -34.00   -9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.2468  -77.0000 -120.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36890
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.532
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            cooourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Flack x determined using 5954 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         19480
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.700
_reflns_number_gt                16801
_reflns_number_total             19480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03823h3.cif
_cod_data_source_block           kmd004c54cu2i2p3
_cod_depositor_comments
'Adding full bibliography for 7062994--7063002.cif.'
_cod_database_code               7063002
_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.
;
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C44(H44), C38(H38), C52(H52), C32(H32), C30(H30), C10(H10),
 C42(H42), C11(H11), C29(H29), C53(H53), C54(H54), C26(H26), C39(H39), C8(H8),
 C51(H51), C50(H50), C22(H22), C48(H48), C46(H46), C12(H12), C18(H18), C14(H14),
  C9(H9), C45(H45), C28(H28), C33(H33), C41(H41), C40(H40), C6(H6), C15(H15),
 C36(H36), C23(H23), C24(H24), C21(H21), C2(H2), C16(H16), C34(H34), C27(H27),
 C17(H17), C35(H35), C3(H3), C47(H47), C5(H5), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
I1 I 0.30619(2) 0.58292(2) 0.37785(2) 0.01416(5) Uani 1 1 d . . . . .
I2 I 0.47925(3) 0.47124(2) 0.14304(2) 0.02099(6) Uani 1 1 d . . . . .
Cu2 Cu 0.41349(4) 0.46492(2) 0.35931(4) 0.01419(9) Uani 1 1 d . . . . .
Cu1 Cu 0.34344(5) 0.56797(2) 0.17158(5) 0.01691(10) Uani 1 1 d . . . . .
P3 P 0.62199(9) 0.46336(5) 0.48589(9) 0.01291(18) Uani 1 1 d . . . . .
P2 P 0.25697(9) 0.38778(5) 0.35380(10) 0.01348(19) Uani 1 1 d . . . . .
P1 P 0.25067(10) 0.64731(5) 0.04827(10) 0.0168(2) Uani 1 1 d . . . . .
C20 C 0.0987(5) 0.4272(3) 0.1330(5) 0.0321(12) Uani 1 1 d . . . . .
H20 H 0.178522 0.447137 0.125056 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5380(4) 0.4722(2) 0.6910(4) 0.0175(7) Uani 1 1 d . . . . .
H44 H 0.459878 0.450533 0.646254 0.021 Uiso 1 1 calc R U . . .
C49 C 0.7362(4) 0.51819(19) 0.4395(4) 0.0146(7) Uani 1 1 d . . . . .
C38 C 0.7072(4) 0.3504(2) 0.3974(4) 0.0190(8) Uani 1 1 d . . . . .
H38 H 0.675713 0.371373 0.323003 0.023 Uiso 1 1 calc R U . . .
C43 C 0.6405(4) 0.48738(19) 0.6386(4) 0.0156(7) Uani 1 1 d . . . . .
C19 C 0.1002(4) 0.39440(19) 0.2373(4) 0.0168(8) Uani 1 1 d . . . . .
C37 C 0.7010(3) 0.38311(19) 0.5004(4) 0.0149(7) Uani 1 1 d . . . . .
C52 C 0.8975(4) 0.6082(2) 0.3664(4) 0.0244(10) Uani 1 1 d . . . . .
H52 H 0.953739 0.638952 0.342784 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1845(4) 0.4371(2) 0.5493(4) 0.0191(8) Uani 1 1 d . . . . .
H32 H 0.205154 0.478039 0.521349 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4175(4) 0.2798(2) 0.4260(4) 0.0194(8) Uani 1 1 d . . . . .
H30 H 0.457551 0.305791 0.493011 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3618(4) 0.7175(2) 0.0671(4) 0.0214(9) Uani 1 1 d . . . . .
C10 C 0.1458(4) 0.6109(2) -0.3544(4) 0.0214(9) Uani 1 1 d . . . . .
H10 H 0.126159 0.603182 -0.437049 0.026 Uiso 1 1 calc R U . . .
C31 C 0.2001(4) 0.3804(2) 0.4890(4) 0.0155(7) Uani 1 1 d . . . . .
C42 C 0.7458(4) 0.3509(2) 0.6090(4) 0.0192(8) Uani 1 1 d . . . . .
H42 H 0.742894 0.372315 0.679968 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3130(4) 0.30499(19) 0.3354(4) 0.0150(7) Uani 1 1 d . . . . .
C11 C 0.2703(4) 0.5933(2) -0.2805(4) 0.0225(9) Uani 1 1 d . . . . .
H11 H 0.336111 0.574421 -0.312992 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4628(4) 0.2169(2) 0.4182(5) 0.0234(10) Uani 1 1 d . . . . .
H29 H 0.532421 0.199439 0.480680 0.028 Uiso 1 1 calc R U . . .
C53 C 0.9295(4) 0.5435(2) 0.3708(4) 0.0240(10) Uani 1 1 d . . . . .
H53 H 1.006101 0.529483 0.347638 0.029 Uiso 1 1 calc R U . . .
C54 C 0.8503(4) 0.4983(2) 0.4090(4) 0.0195(9) Uani 1 1 d . . . . .
H54 H 0.874586 0.453687 0.414076 0.023 Uiso 1 1 calc R U . . .
C26 C 0.2581(4) 0.2676(2) 0.2368(4) 0.0225(9) Uani 1 1 d . . . . .
H26 H 0.188086 0.284751 0.174321 0.027 Uiso 1 1 calc R U . . .
C39 C 0.7586(4) 0.2882(2) 0.4023(4) 0.0208(9) Uani 1 1 d . . . . .
H39 H 0.763962 0.266965 0.331965 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0802(4) 0.6514(2) -0.1863(4) 0.0216(9) Uani 1 1 d . . . . .
H8 H 0.015513 0.672146 -0.154689 0.026 Uiso 1 1 calc R U . . .
C51 C 0.7831(4) 0.6293(2) 0.3963(4) 0.0229(9) Uani 1 1 d . . . . .
H51 H 0.760222 0.674074 0.392079 0.028 Uiso 1 1 calc R U . . .
C1 C 0.0946(4) 0.6787(2) 0.0715(4) 0.0226(9) Uani 1 1 d . . . . .
C50 C 0.7030(4) 0.5841(2) 0.4322(4) 0.0197(8) Uani 1 1 d . . . . .
H50 H 0.624496 0.598159 0.452113 0.024 Uiso 1 1 calc R U . . .
C22 C -0.1346(5) 0.4033(2) 0.0528(5) 0.0316(12) Uani 1 1 d . . . . .
H22 H -0.214422 0.406272 -0.009935 0.038 Uiso 1 1 calc R U . . .
C48 C 0.7552(4) 0.5187(2) 0.7076(4) 0.0188(8) Uani 1 1 d . . . . .
H48 H 0.826772 0.528521 0.674146 0.023 Uiso 1 1 calc R U . . .
C46 C 0.6620(5) 0.5200(2) 0.8752(4) 0.0248(9) Uani 1 1 d . . . . .
H46 H 0.669245 0.530951 0.955306 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2979(4) 0.6033(2) -0.1602(4) 0.0210(9) Uani 1 1 d . . . . .
H12 H 0.381628 0.589642 -0.110225 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4183(5) 0.7407(3) 0.1813(5) 0.0322(11) Uani 1 1 d . . . . .
H18 H 0.395917 0.720613 0.246233 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2042(4) 0.6332(2) -0.1106(4) 0.0174(8) Uani 1 1 d . . . . .
C14 C 0.3991(4) 0.7471(2) -0.0258(5) 0.0267(10) Uani 1 1 d . . . . .
H14 H 0.363801 0.731386 -0.104128 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0508(4) 0.6395(2) -0.3072(4) 0.0214(9) Uani 1 1 d . . . . .
H9 H -0.034350 0.651088 -0.357284 0.026 Uiso 1 1 calc R U . . .
C45 C 0.5498(4) 0.4887(2) 0.8080(4) 0.0230(9) Uani 1 1 d . . . . .
H45 H 0.479151 0.478198 0.842275 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4066(4) 0.1796(2) 0.3194(5) 0.0252(10) Uani 1 1 d . . . . .
H28 H 0.437836 0.136669 0.313909 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1389(4) 0.4337(2) 0.6501(4) 0.0234(9) Uani 1 1 d . . . . .
H33 H 0.127547 0.472457 0.690393 0.028 Uiso 1 1 calc R U . . .
C41 C 0.7944(4) 0.2880(2) 0.6134(4) 0.0231(9) Uani 1 1 d . . . . .
H41 H 0.822471 0.266024 0.687142 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8022(4) 0.2568(2) 0.5108(4) 0.0216(9) Uani 1 1 d . . . . .
H40 H 0.837488 0.214059 0.514555 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0599(5) 0.7433(3) 0.0601(4) 0.0308(11) Uani 1 1 d . . . . .
H6 H 0.121588 0.774821 0.047234 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4875(5) 0.7993(2) -0.0054(5) 0.0312(11) Uani 1 1 d . . . . .
H15 H 0.511326 0.819363 -0.069700 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1693(4) 0.3206(2) 0.5315(4) 0.0205(8) Uani 1 1 d . . . . .
H36 H 0.178110 0.281776 0.490426 0.025 Uiso 1 1 calc R U . . .
C23 C -0.1355(4) 0.3715(2) 0.1545(4) 0.0265(10) Uani 1 1 d . . . . .
H23 H -0.216471 0.352761 0.162379 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0185(4) 0.3663(2) 0.2476(4) 0.0225(9) Uani 1 1 d . . . . .
H24 H -0.020068 0.343597 0.317694 0.027 Uiso 1 1 calc R U . . .
C21 C -0.0169(5) 0.4313(3) 0.0408(5) 0.0398(14) Uani 1 1 d . . . . .
H21 H -0.015794 0.453129 -0.030216 0.048 Uiso 1 1 calc R U . . .
C2 C 0.0042(4) 0.6322(3) 0.0920(4) 0.0291(11) Uani 1 1 d . . . . .
H2 H 0.028912 0.587722 0.101835 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5404(5) 0.8219(2) 0.1076(5) 0.0338(12) Uani 1 1 d . . . . .
H16 H 0.600559 0.857662 0.121335 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1099(4) 0.3741(2) 0.6920(4) 0.0249(10) Uani 1 1 d . . . . .
H34 H 0.078935 0.372110 0.761051 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3051(5) 0.2048(2) 0.2284(5) 0.0304(11) Uani 1 1 d . . . . .
H27 H 0.267235 0.179255 0.160248 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5064(6) 0.7927(3) 0.2013(6) 0.0405(13) Uani 1 1 d . . . . .
H17 H 0.543329 0.808219 0.279484 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1257(4) 0.3175(2) 0.6339(5) 0.0255(10) Uani 1 1 d . . . . .
H35 H 0.107023 0.276684 0.663567 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1228(5) 0.6524(3) 0.0978(5) 0.0415(15) Uani 1 1 d . . . . .
H3 H -0.185330 0.621301 0.110082 0.050 Uiso 1 1 calc R U . . .
C47 C 0.7654(4) 0.5355(2) 0.8236(4) 0.0245(9) Uani 1 1 d . . . . .
H47 H 0.842940 0.557543 0.868596 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0678(6) 0.7621(3) 0.0676(5) 0.0484(18) Uani 1 1 d . . . . .
H5 H -0.092426 0.806691 0.059940 0.058 Uiso 1 1 calc R U . . .
C4 C -0.1577(6) 0.7168(4) 0.0859(5) 0.0515(19) Uani 1 1 d . . . . .
H4 H -0.244079 0.730102 0.090210 0.062 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'
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 69.371(16) . . ?
Cu1 I2 Cu2 68.578(17) . . ?
I1 Cu2 I2 103.678(18) . . ?
I1 Cu2 Cu1 53.237(14) . . ?
I2 Cu2 Cu1 51.106(13) . . ?
P3 Cu2 I1 107.42(3) . . ?
P3 Cu2 I2 100.01(3) . . ?
P3 Cu2 Cu1 119.36(3) . . ?
P2 Cu2 I1 109.05(3) . . ?
P2 Cu2 I2 110.74(3) . . ?
P2 Cu2 Cu1 116.46(3) . . ?
P2 Cu2 P3 123.95(4) . . ?
I1 Cu1 Cu2 57.392(15) . . ?
I2 Cu1 I1 116.86(2) . . ?
I2 Cu1 Cu2 60.316(15) . . ?
P1 Cu1 I1 112.19(3) . . ?
P1 Cu1 I2 130.93(4) . . ?
P1 Cu1 Cu2 166.85(3) . . ?
C49 P3 Cu2 112.08(14) . . ?
C49 P3 C37 106.08(17) . . ?
C43 P3 Cu2 118.12(12) . . ?
C43 P3 C49 102.78(18) . . ?
C43 P3 C37 103.13(19) . . ?
C37 P3 Cu2 113.38(13) . . ?
C19 P2 Cu2 117.15(14) . . ?
C19 P2 C31 103.04(18) . . ?
C19 P2 C25 103.13(19) . . ?
C31 P2 Cu2 115.25(14) . . ?
C25 P2 Cu2 114.19(12) . . ?
C25 P2 C31 102.15(18) . . ?
C13 P1 Cu1 110.79(15) . . ?
C13 P1 C1 104.9(2) . . ?
C1 P1 Cu1 114.04(16) . . ?
C7 P1 Cu1 119.98(14) . . ?
C7 P1 C13 103.6(2) . . ?
C7 P1 C1 102.02(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.3(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C54 C49 P3 124.2(3) . . ?
C54 C49 C50 118.9(4) . . ?
C50 C49 P3 116.9(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C44 C43 P3 118.8(3) . . ?
C44 C43 C48 118.3(4) . . ?
C48 C43 P3 122.9(3) . . ?
C20 C19 P2 119.5(3) . . ?
C24 C19 P2 122.1(3) . . ?
C24 C19 C20 118.4(4) . . ?
C38 C37 P3 118.4(3) . . ?
C42 C37 P3 122.8(3) . . ?
C42 C37 C38 118.6(4) . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C25 120.1(4) . . ?
C18 C13 P1 118.4(4) . . ?
C14 C13 P1 123.4(4) . . ?
C14 C13 C18 118.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(4) . . ?
C32 C31 P2 118.5(3) . . ?
C32 C31 C36 119.1(4) . . ?
C36 C31 P2 122.5(3) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.3(4) . . ?
C41 C42 H42 119.9 . . ?
C30 C25 P2 117.4(3) . . ?
C26 C25 P2 123.1(3) . . ?
C26 C25 C30 119.5(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.3(4) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.2(4) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.7(4) . . ?
C40 C39 H39 120.1 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 C52 119.2(4) . . ?
C50 C51 H51 120.4 . . ?
C6 C1 P1 123.1(4) . . ?
C6 C1 C2 120.5(4) . . ?
C2 C1 P1 116.2(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50 119.6 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 120.9(4) . . ?
C47 C48 H48 119.5 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 118.9(4) . . ?
C47 C46 H46 120.5 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C7 121.0(4) . . ?
C7 C12 H12 119.5 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C8 C7 P1 123.5(3) . . ?
C8 C7 C12 118.2(4) . . ?
C12 C7 P1 118.3(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C1 C6 H6 120.5 . . ?
C1 C6 C5 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
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 Cu2 2.7043(5) . ?
I1 Cu1 2.5718(6) . ?
I2 Cu2 2.8039(5) . ?
I2 Cu1 2.5120(5) . ?
Cu2 Cu1 3.0045(7) . ?
Cu2 P3 2.2693(11) . ?
Cu2 P2 2.2579(11) . ?
Cu1 P1 2.2226(12) . ?
P3 C49 1.821(4) . ?
P3 C43 1.820(4) . ?
P3 C37 1.831(4) . ?
P2 C19 1.825(4) . ?
P2 C31 1.842(4) . ?
P2 C25 1.832(4) . ?
P1 C13 1.823(5) . ?
P1 C1 1.828(4) . ?
P1 C7 1.821(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.396(6) . ?
C20 C21 1.384(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.398(5) . ?
C44 C45 1.389(6) . ?
C49 C54 1.387(5) . ?
C49 C50 1.397(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.401(6) . ?
C38 C39 1.382(6) . ?
C43 C48 1.402(6) . ?
C19 C24 1.393(5) . ?
C37 C42 1.401(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.370(7) . ?
C52 C51 1.393(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.396(6) . ?
C32 C33 1.389(6) . ?
C30 H30 0.9500 . ?
C30 C25 1.397(6) . ?
C30 C29 1.390(6) . ?
C13 C18 1.396(7) . ?
C13 C14 1.392(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
C10 C9 1.384(6) . ?
C31 C36 1.398(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.386(6) . ?
C25 C26 1.379(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(6) . ?
C54 H54 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.395(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.402(6) . ?
C8 C9 1.391(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.385(6) . ?
C1 C6 1.375(7) . ?
C1 C2 1.404(7) . ?
C50 H50 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.365(7) . ?
C22 C21 1.389(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.381(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.377(7) . ?
C46 C47 1.402(6) . ?
C12 H12 0.9500 . ?
C12 C7 1.402(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C9 H9 0.9500 . ?
C45 H45 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.382(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.404(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(6) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.398(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(7) . ?
C27 H27 0.9500 . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.371(9) . ?
C47 H47 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.375(9) . ?
C4 H4 0.9500 . ?
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
Cu2 P3 C49 C54 -117.3(4) . . . . ?
Cu2 P3 C49 C50 61.1(4) . . . . ?
Cu2 P3 C43 C44 34.5(4) . . . . ?
Cu2 P3 C43 C48 -147.6(3) . . . . ?
Cu2 P3 C37 C38 52.5(3) . . . . ?
Cu2 P3 C37 C42 -122.3(3) . . . . ?
Cu2 P2 C19 C20 25.2(4) . . . . ?
Cu2 P2 C19 C24 -156.4(3) . . . . ?
Cu2 P2 C31 C32 38.2(4) . . . . ?
Cu2 P2 C31 C36 -143.3(3) . . . . ?
Cu2 P2 C25 C30 64.2(3) . . . . ?
Cu2 P2 C25 C26 -115.0(3) . . . . ?
Cu1 P1 C13 C18 -49.0(4) . . . . ?
Cu1 P1 C13 C14 127.4(4) . . . . ?
Cu1 P1 C1 C6 142.6(4) . . . . ?
Cu1 P1 C1 C2 -42.8(4) . . . . ?
Cu1 P1 C7 C8 133.3(3) . . . . ?
Cu1 P1 C7 C12 -47.5(4) . . . . ?
P3 C49 C54 C53 177.9(4) . . . . ?
P3 C49 C50 C51 -179.2(4) . . . . ?
P3 C43 C48 C47 -179.3(3) . . . . ?
P3 C37 C42 C41 174.5(3) . . . . ?
P2 C19 C24 C23 -178.6(4) . . . . ?
P2 C31 C36 C35 -179.6(3) . . . . ?
P2 C25 C26 C27 -179.8(3) . . . . ?
P1 C13 C18 C17 178.1(4) . . . . ?
P1 C13 C14 C15 -178.0(3) . . . . ?
P1 C1 C6 C5 173.5(4) . . . . ?
P1 C1 C2 C3 -173.2(4) . . . . ?
C20 C19 C24 C23 -0.1(7) . . . . ?
C44 C43 C48 C47 -1.4(6) . . . . ?
C49 P3 C43 C44 158.4(3) . . . . ?
C49 P3 C43 C48 -23.7(4) . . . . ?
C49 P3 C37 C38 -70.9(3) . . . . ?
C49 P3 C37 C42 114.3(3) . . . . ?
C38 C37 C42 C41 -0.3(6) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C43 P3 C49 C54 114.9(4) . . . . ?
C43 P3 C49 C50 -66.7(4) . . . . ?
C43 P3 C37 C38 -178.6(3) . . . . ?
C43 P3 C37 C42 6.6(4) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C43 C48 C47 C46 1.4(7) . . . . ?
C19 P2 C31 C32 -90.6(3) . . . . ?
C19 P2 C31 C36 87.9(4) . . . . ?
C19 P2 C25 C30 -167.6(3) . . . . ?
C19 P2 C25 C26 13.2(4) . . . . ?
C19 C20 C21 C22 1.2(9) . . . . ?
C37 P3 C49 C54 7.0(4) . . . . ?
C37 P3 C49 C50 -174.6(3) . . . . ?
C37 P3 C43 C44 -91.5(3) . . . . ?
C37 P3 C43 C48 86.5(4) . . . . ?
C37 C38 C39 C40 1.3(6) . . . . ?
C37 C42 C41 C40 1.6(6) . . . . ?
C52 C53 C54 C49 1.9(7) . . . . ?
C52 C51 C50 C49 0.5(7) . . . . ?
C32 C31 C36 C35 -1.0(6) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C30 C25 C26 C27 1.0(6) . . . . ?
C30 C29 C28 C27 -0.2(7) . . . . ?
C13 P1 C1 C6 21.2(5) . . . . ?
C13 P1 C1 C2 -164.2(4) . . . . ?
C13 P1 C7 C8 -102.5(4) . . . . ?
C13 P1 C7 C12 76.7(4) . . . . ?
C13 C18 C17 C16 -0.6(8) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C10 C11 C12 C7 -2.4(7) . . . . ?
C31 P2 C19 C20 152.8(4) . . . . ?
C31 P2 C19 C24 -28.8(4) . . . . ?
C31 P2 C25 C30 -60.9(3) . . . . ?
C31 P2 C25 C26 119.9(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C31 C36 C35 C34 1.5(7) . . . . ?
C42 C41 C40 C39 -1.4(6) . . . . ?
C25 P2 C19 C20 -101.1(4) . . . . ?
C25 P2 C19 C24 77.3(4) . . . . ?
C25 P2 C31 C32 162.6(3) . . . . ?
C25 P2 C31 C36 -18.9(4) . . . . ?
C25 C30 C29 C28 1.5(6) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C11 C10 C9 C8 0.7(7) . . . . ?
C11 C12 C7 P1 -177.8(3) . . . . ?
C11 C12 C7 C8 1.5(6) . . . . ?
C29 C30 C25 P2 178.8(3) . . . . ?
C29 C30 C25 C26 -1.9(6) . . . . ?
C29 C28 C27 C26 -0.7(7) . . . . ?
C53 C52 C51 C50 0.9(7) . . . . ?
C54 C49 C50 C51 -0.7(7) . . . . ?
C39 C38 C37 P3 -176.2(3) . . . . ?
C39 C38 C37 C42 -1.1(6) . . . . ?
C51 C52 C53 C54 -2.1(8) . . . . ?
C1 P1 C13 C18 74.5(4) . . . . ?
C1 P1 C13 C14 -109.1(4) . . . . ?
C1 P1 C7 C8 6.2(4) . . . . ?
C1 P1 C7 C12 -174.6(3) . . . . ?
C1 C6 C5 C4 -0.1(8) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C50 C49 C54 C53 -0.5(7) . . . . ?
C22 C23 C24 C19 0.8(7) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
C7 P1 C13 C18 -178.9(4) . . . . ?
C7 P1 C13 C14 -2.5(4) . . . . ?
C7 P1 C1 C6 -86.5(4) . . . . ?
C7 P1 C1 C2 88.1(4) . . . . ?
C7 C8 C9 C10 -1.6(7) . . . . ?
C14 C13 C18 C17 1.5(7) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C9 C8 C7 P1 179.7(3) . . . . ?
C9 C8 C7 C12 0.5(6) . . . . ?
C45 C44 C43 P3 178.8(3) . . . . ?
C45 C44 C43 C48 0.8(6) . . . . ?
C45 C46 C47 C48 -0.8(7) . . . . ?
C33 C32 C31 P2 178.5(3) . . . . ?
C33 C32 C31 C36 -0.1(6) . . . . ?
C33 C34 C35 C36 -0.9(7) . . . . ?
C6 C1 C2 C3 1.5(7) . . . . ?
C6 C5 C4 C3 0.4(9) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C23 C22 C21 C20 -0.5(9) . . . . ?
C21 C20 C19 P2 177.6(5) . . . . ?
C21 C20 C19 C24 -0.8(8) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C2 C1 C6 C5 -0.8(7) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C47 C46 C45 C44 0.2(7) . . . . ?
