#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/54/2215430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215430
loop_
_publ_author_name
'Steyl, Gideon'
_publ_section_title
Tris[diphenyl(4-tolyl)phosphane]-1κ²P,2κP-μ-di-iodido-1:2κ⁴I-dicopper(I)
_journal_coeditor_code           CV2286
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2522
_journal_page_last               m2522
_journal_paper_doi               10.1107/S1600536807041384
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 I2 (C19 H17 P)3]'
_chemical_formula_moiety         'C57 H51 Cu2 I2 P3'
_chemical_formula_sum            'C57 H51 Cu2 I2 P3'
_chemical_formula_weight         1209.77
_chemical_name_systematic
Tris[diphenyl(4-tolyl)phosphane]-1κ²P,2\kP-μ-di-iodido-1:2κ⁴I-dicopper(I)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                103.948(2)
_cell_angle_beta                 101.743(3)
_cell_angle_gamma                117.769(4)
_cell_formula_units_Z            2
_cell_length_a                   13.984(2)
_cell_length_b                   14.092(5)
_cell_length_c                   16.084(3)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.63
_cell_volume                     2531.1(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
'SAINT-Plus (Bruker, 2004) and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44264
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.975
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0282P)²+2.0291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                8657
_reflns_number_total             11001
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2286.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215430
_cod_database_fobs_code          2215430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.7341(3) 0.5527(3) 0.3950(3) 0.0229(3) Uani d P 0.79(4) A 2
I I2 0.71959(2) 0.307168(19) 0.154947(17) 0.03187(7) Uani d . 1 A .
Cu Cu2 0.79801(3) 0.51480(3) 0.25878(3) 0.02518(10) Uani d . 1 . .
Cu Cu1 0.59671(3) 0.33342(3) 0.25824(3) 0.02458(10) Uani d . 1 A .
P P2 0.43984(7) 0.31991(8) 0.16951(6) 0.0260(2) Uani d . 1 . .
P P1 0.57986(8) 0.20772(8) 0.32759(7) 0.0274(2) Uani d . 1 . .
P P3 0.94695(7) 0.65489(8) 0.24280(6) 0.0264(2) Uani d . 1 A .
C C11 0.7117(3) 0.2117(3) 0.3774(2) 0.0267(7) Uani d . 1 A .
C C41 0.3348(3) 0.3020(3) 0.2255(2) 0.0289(8) Uani d . 1 A .
C C31 0.5205(3) 0.2125(3) 0.4187(3) 0.0326(8) Uani d . 1 A .
C C72 1.0760(3) 0.5883(3) 0.3379(3) 0.0343(9) Uani d . 1 A .
H H72 1.0138 0.5555 0.3569 0.041 Uiso calc R 1 . .
C C21 0.4767(3) 0.0587(3) 0.2438(3) 0.0332(8) Uani d . 1 A .
C C46 0.3639(3) 0.3952(3) 0.3024(2) 0.0337(8) Uani d . 1 . .
H H46 0.4328 0.4666 0.3209 0.040 Uiso calc R 1 A .
C C51 0.4678(3) 0.4474(3) 0.1426(2) 0.0287(8) Uani d . 1 A .
C C34 0.4276(3) 0.2242(3) 0.5571(3) 0.0391(9) Uani d . 1 . .
C C15 0.8127(4) 0.1300(4) 0.4397(3) 0.0391(9) Uani d . 1 A .
H H15 0.8105 0.0689 0.4537 0.047 Uiso calc R 1 . .
C C56 0.5720(3) 0.5111(3) 0.1320(2) 0.0310(8) Uani d . 1 . .
H H56 0.6243 0.4877 0.1380 0.037 Uiso calc R 1 A .
C C61 0.3544(3) 0.1981(3) 0.0583(2) 0.0287(8) Uani d . 1 A .
C C26 0.3589(3) 0.0108(3) 0.2253(3) 0.0416(10) Uani d . 1 . .
H H26 0.3344 0.0501 0.2614 0.050 Uiso calc R 1 A .
C C91 0.9365(3) 0.6554(3) 0.1282(2) 0.0313(8) Uani d . 1 . .
C C43 0.1619(4) 0.1836(4) 0.2508(3) 0.0500(11) Uani d . 1 A .
H H43 0.0940 0.1118 0.2336 0.060 Uiso calc R 1 . .
C C16 0.7105(3) 0.1195(3) 0.3960(3) 0.0336(8) Uani d . 1 . .
H H16 0.6399 0.0501 0.3787 0.040 Uiso calc R 1 A .
C C81 0.9948(3) 0.8033(3) 0.3089(2) 0.0334(8) Uani d . 1 . .
C C32 0.4914(3) 0.2935(3) 0.4438(2) 0.0266(7) Uani d . 1 . .
H H32 0.5032 0.3451 0.4144 0.032 Uiso calc R 1 A .
C C22 0.5116(3) -0.0002(3) 0.1875(3) 0.0421(10) Uani d . 1 . .
H H22 0.5902 0.0323 0.1979 0.051 Uiso calc R 1 A .
C C12 0.8182(3) 0.3118(3) 0.4001(2) 0.0320(8) Uani d . 1 . .
H H12 0.8212 0.3738 0.3874 0.038 Uiso calc R 1 A .
C C64 0.2260(3) 0.0081(3) -0.1122(3) 0.0381(9) Uani d . 1 . .
C C94 0.9349(4) 0.6509(6) -0.0475(3) 0.0674(11) Uani d . 1 A .
C C84 1.0531(7) 1.0281(4) 0.3995(4) 0.085(2) Uani d . 1 A .
H H84 1.0729 1.1031 0.4314 0.102 Uiso calc R 1 . .
C C14 0.9178(4) 0.2301(4) 0.4626(3) 0.0394(9) Uani d . 1 . .
H H14 0.9867 0.2371 0.4919 0.047 Uiso calc R 1 A .
C C45 0.2910(3) 0.3828(4) 0.3517(3) 0.0411(10) Uani d . 1 A .
H H45 0.3103 0.4462 0.4020 0.049 Uiso calc R 1 . .
C C44 0.1903(4) 0.2768(4) 0.3260(3) 0.0509(11) Uani d . 1 . .
H H44 0.1417 0.2681 0.3593 0.061 Uiso calc R 1 A .
C C62 0.3765(3) 0.1103(3) 0.0388(2) 0.0320(8) Uani d . 1 . .
H H62 0.4350 0.1148 0.0826 0.038 Uiso calc R 1 A .
C C33 0.4449(3) 0.2995(3) 0.5119(2) 0.0303(8) Uani d . 1 A .
H H33 0.4253 0.3543 0.5273 0.036 Uiso calc R 1 . .
C C54 0.5225(4) 0.6445(4) 0.1023(3) 0.0469(11) Uani d . 1 . .
H H54 0.5408 0.7104 0.0892 0.056 Uiso calc R 1 A .
C C13 0.9202(3) 0.3201(3) 0.4416(3) 0.0370(9) Uani d . 1 A .
H H13 0.9912 0.3873 0.4556 0.044 Uiso calc R 1 . .
C C66 0.2666(3) 0.1889(3) -0.0092(3) 0.0339(8) Uani d . 1 . .
H H66 0.2502 0.2465 0.0023 0.041 Uiso calc R 1 A .
C C96 0.9597(3) 0.7513(4) 0.1066(3) 0.0400(9) Uani d . 1 A .
H H96 0.9762 0.8186 0.1511 0.048 Uiso calc R 1 . .
C C63 0.3125(3) 0.0162(3) -0.0451(3) 0.0366(9) Uani d . 1 A .
H H63 0.3277 -0.0423 -0.0565 0.044 Uiso calc R 1 . .
C C341 0.3806(4) 0.2300(4) 0.6334(3) 0.0543(12) Uani d . 1 . .
H H34A 0.3660 0.2912 0.6432 0.081 Uiso calc PR 0.50 . .
H H34B 0.4364 0.2453 0.6890 0.081 Uiso calc PR 0.50 . .
H H34C 0.3094 0.1572 0.6166 0.081 Uiso calc PR 0.50 . .
H H34D 0.3752 0.1713 0.6560 0.081 Uiso calc PR 0.50 . .
H H34E 0.3049 0.2172 0.6101 0.081 Uiso calc PR 0.50 . .
H H34F 0.4318 0.3053 0.6826 0.081 Uiso calc PR 0.50 . .
C C36 0.4995(5) 0.1357(4) 0.4628(4) 0.0637(15) Uani d . 1 . .
H H36 0.5164 0.0789 0.4464 0.076 Uiso calc R 1 A .
C C52 0.3906(3) 0.4840(4) 0.1322(3) 0.0393(9) Uani d . 1 . .
H H52 0.3200 0.4428 0.1391 0.047 Uiso calc R 1 A .
C C71 1.0733(3) 0.6445(3) 0.2791(3) 0.0338(8) Uani d . 1 . .
C C65 0.2040(3) 0.0956(3) -0.0927(3) 0.0373(9) Uani d . 1 A .
H H65 0.1458 0.0912 -0.1367 0.045 Uiso calc R 1 . .
C C83 1.1370(5) 1.0091(4) 0.3875(3) 0.0772(18) Uani d . 1 . .
H H83 1.2136 1.0716 0.4093 0.093 Uiso calc R 1 A .
C C76 1.1659(3) 0.6917(4) 0.2500(3) 0.0545(13) Uani d . 1 A .
H H76 1.1643 0.7290 0.2097 0.065 Uiso calc R 1 . .
C C73 1.1714(4) 0.5807(4) 0.3689(3) 0.0485(11) Uani d . 1 . .
H H73 1.1739 0.5440 0.4095 0.058 Uiso calc R 1 A .
C C23 0.4298(4) -0.1069(3) 0.1161(3) 0.0500(11) Uani d . 1 A .
H H23 0.4539 -0.1470 0.0803 0.060 Uiso calc R 1 . .
C C24 0.3130(4) -0.1541(4) 0.0979(3) 0.0545(12) Uani d . 1 . .
H H24 0.2583 -0.2247 0.0488 0.065 Uiso calc R 1 A .
C C42 0.2340(3) 0.1957(4) 0.2002(3) 0.0399(9) Uani d . 1 . .
H H42 0.2141 0.1322 0.1495 0.048 Uiso calc R 1 A .
C C93 0.9070(5) 0.5532(5) -0.0271(3) 0.0646(14) Uani d . 1 . .
H H93 0.8876 0.4852 -0.0725 0.077 Uiso calc R 1 A .
C C92 0.9076(4) 0.5550(4) 0.0590(3) 0.0538(12) Uani d . 1 A .
H H92 0.8885 0.4884 0.0709 0.065 Uiso calc R 1 . .
C C74 1.2623(4) 0.6276(5) 0.3394(4) 0.0650(15) Uani d . 1 A .
H H74 1.3256 0.6214 0.3594 0.078 Uiso calc R 1 . .
C C95 0.9587(4) 0.7487(4) 0.0200(3) 0.0503(11) Uani d . 1 . .
H H95 0.9744 0.8142 0.0071 0.060 Uiso calc R 1 A .
C C25 0.2777(3) -0.0957(4) 0.1531(3) 0.0505(11) Uani d . 1 A .
H H25 0.1989 -0.1280 0.1417 0.061 Uiso calc R 1 . .
C C53 0.4185(4) 0.5809(4) 0.1118(3) 0.0495(11) Uani d . 1 A .
H H53 0.3658 0.6038 0.1044 0.059 Uiso calc R 1 . .
C C82 1.1094(4) 0.8966(4) 0.3427(3) 0.0513(12) Uani d . 1 A .
H H82 1.1674 0.8841 0.3356 0.062 Uiso calc R 1 . .
C C75 1.2603(4) 0.6834(5) 0.2808(4) 0.0665(15) Uani d . 1 . .
H H75 1.3225 0.7157 0.2618 0.080 Uiso calc R 1 A .
C C55 0.5994(4) 0.6088(3) 0.1126(3) 0.0399(9) Uani d . 1 A .
H H55 0.6703 0.6510 0.1065 0.048 Uiso calc R 1 . .
C C35 0.4539(5) 0.1422(4) 0.5305(4) 0.0652(15) Uani d . 1 A .
H H35 0.4406 0.0895 0.5590 0.078 Uiso calc R 1 . .
C C85 0.9388(6) 0.9366(4) 0.3647(4) 0.0785(18) Uani d . 1 . .
H H85 0.8813 0.9504 0.3712 0.094 Uiso calc R 1 A .
C C941 0.9443(4) 0.6557(5) -0.1376(3) 0.0674(11) Uani d . 1 . .
H H94A 0.9252 0.5815 -0.1774 0.101 Uiso calc PR 0.50 A .
H H94B 1.0222 0.7144 -0.1274 0.101 Uiso calc PR 0.50 . .
H H94C 0.8913 0.6741 -0.1659 0.101 Uiso calc PR 0.50 . .
H H94D 0.9673 0.7318 -0.1364 0.101 Uiso calc PR 0.50 . .
H H94E 0.8703 0.5989 -0.1864 0.101 Uiso calc PR 0.50 . .
H H94F 1.0012 0.6392 -0.1479 0.101 Uiso calc PR 0.50 . .
C C86 0.9093(4) 0.8241(4) 0.3200(3) 0.0518(12) Uani d . 1 A .
H H86 0.8322 0.7624 0.2973 0.062 Uiso calc R 1 . .
C C641 0.1583(4) -0.0910(4) -0.2036(3) 0.0666(14) Uani d . 1 B 1
H H64A 0.1027 -0.0816 -0.2405 0.100 Uiso calc PR 0.50 B 1
H H64B 0.1185 -0.1626 -0.1951 0.100 Uiso calc PR 0.50 B 1
H H64C 0.2102 -0.0926 -0.2340 0.100 Uiso calc PR 0.50 B 1
H H64D 0.1849 -0.1429 -0.2059 0.100 Uiso calc PR 0.50 B 1
H H64E 0.1691 -0.0619 -0.2513 0.100 Uiso calc PR 0.50 B 1
H H64F 0.0774 -0.1320 -0.2124 0.100 Uiso calc PR 0.50 B 1
I I3 0.722(2) 0.5469(15) 0.381(2) 0.032(2) Uani d P 0.21(4) A 1
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'
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_publ_flag
Cu2 I1 Cu1 63.07(9) y
Cu2 I2 Cu1 63.941(18) y
P3 Cu2 I3 124.3(4) ?
P3 Cu2 I2 116.50(3) ?
I3 Cu2 I2 118.7(4) ?
P3 Cu2 I1 122.44(9) ?
I3 Cu2 I1 4.6(7) ?
I2 Cu2 I1 119.85(9) ?
P3 Cu2 Cu1 173.43(3) ?
I3 Cu2 Cu1 59.4(5) ?
I2 Cu2 Cu1 60.85(2) ?
I1 Cu2 Cu1 61.74(9) ?
P2 Cu1 P1 121.94(4) ?
P2 Cu1 I3 104.5(6) ?
P1 Cu1 I3 110.1(6) ?
P2 Cu1 I2 109.14(4) ?
P1 Cu1 I2 102.33(3) ?
I3 Cu1 I2 108.3(3) ?
P2 Cu1 I1 107.95(9) ?
P1 Cu1 I1 106.56(11) ?
I3 Cu1 I1 3.8(7) ?
I2 Cu1 I1 108.23(7) ?
P2 Cu1 Cu2 109.66(4) ?
P1 Cu1 Cu2 128.35(3) ?
I3 Cu1 Cu2 54.4(3) ?
I2 Cu1 Cu2 55.21(2) ?
I1 Cu1 Cu2 55.19(8) ?
C61 P2 C41 103.73(16) ?
C61 P2 C51 104.49(16) ?
C41 P2 C51 103.13(16) ?
C61 P2 Cu1 116.33(12) ?
C41 P2 Cu1 111.73(12) ?
C51 P2 Cu1 115.91(11) ?
C11 P1 C21 104.78(16) ?
C11 P1 C31 104.50(17) ?
C21 P1 C31 102.44(17) ?
C11 P1 Cu1 116.45(12) ?
C21 P1 Cu1 109.69(13) ?
C31 P1 Cu1 117.40(12) ?
C81 P3 C91 102.06(17) ?
C81 P3 C71 105.71(18) ?
C91 P3 C71 102.79(16) ?
C81 P3 Cu2 116.76(12) ?
C91 P3 Cu2 119.02(12) ?
C71 P3 Cu2 108.92(13) ?
C12 C11 C16 118.2(3) ?
C12 C11 P1 118.7(3) ?
C16 C11 P1 123.1(3) ?
C42 C41 C46 119.2(3) ?
C42 C41 P2 121.8(3) ?
C46 C41 P2 118.6(3) ?
C32 C31 C36 117.5(3) ?
C32 C31 P1 119.4(3) ?
C36 C31 P1 123.0(3) ?
C71 C72 C73 120.1(3) ?
C71 C72 H72 119.9 ?
C73 C72 H72 119.9 ?
C26 C21 C22 119.1(3) ?
C26 C21 P1 118.8(3) ?
C22 C21 P1 121.3(3) ?
C45 C46 C41 120.7(4) ?
C45 C46 H46 119.7 ?
C41 C46 H46 119.7 ?
C56 C51 C52 118.1(3) ?
C56 C51 P2 117.9(3) ?
C52 C51 P2 124.0(3) ?
C35 C34 C33 118.1(4) ?
C35 C34 C341 119.9(4) ?
C33 C34 C341 122.0(4) ?
C14 C15 C16 120.4(4) ?
C14 C15 H15 119.8 ?
C16 C15 H15 119.8 ?
C55 C56 C51 121.0(3) ?
C55 C56 H56 119.5 ?
C51 C56 H56 119.5 ?
C62 C61 C66 118.0(3) ?
C62 C61 P2 119.5(3) ?
C66 C61 P2 122.4(3) ?
C25 C26 C21 120.1(4) ?
C25 C26 H26 119.9 ?
C21 C26 H26 119.9 ?
C96 C91 C92 117.9(4) ?
C96 C91 P3 123.9(3) ?
C92 C91 P3 118.1(3) ?
C44 C43 C42 120.8(4) ?
C44 C43 H43 119.6 ?
C42 C43 H43 119.6 ?
C15 C16 C11 120.8(4) ?
C15 C16 H16 119.6 ?
C11 C16 H16 119.6 ?
C82 C81 C86 119.1(4) ?
C82 C81 P3 123.7(3) ?
C86 C81 P3 117.0(3) ?
C31 C32 C33 121.4(3) ?
C31 C32 H32 119.3 ?
C33 C32 H32 119.3 ?
C23 C22 C21 120.3(4) ?
C23 C22 H22 119.9 ?
C21 C22 H22 119.9 ?
C13 C12 C11 120.5(3) ?
C13 C12 H12 119.8 ?
C11 C12 H12 119.8 ?
C65 C64 C63 118.3(3) ?
C65 C64 C641 120.2(4) ?
C63 C64 C641 121.5(4) ?
C95 C94 C93 117.9(4) ?
C95 C94 C941 119.1(5) ?
C93 C94 C941 123.0(5) ?
C83 C84 C85 120.3(5) ?
C83 C84 H84 119.9 ?
C85 C84 H84 119.9 ?
C15 C14 C13 119.3(4) ?
C15 C14 H14 120.3 ?
C13 C14 H14 120.3 ?
C44 C45 C46 120.0(4) ?
C44 C45 H45 120.0 ?
C46 C45 H45 120.0 ?
C45 C44 C43 119.6(4) ?
C45 C44 H44 120.2 ?
C43 C44 H44 120.2 ?
C63 C62 C61 120.8(3) ?
C63 C62 H62 119.6 ?
C61 C62 H62 119.6 ?
C34 C33 C32 120.3(3) ?
C34 C33 H33 119.9 ?
C32 C33 H33 119.9 ?
C53 C54 C55 118.7(4) ?
C53 C54 H54 120.7 ?
C55 C54 H54 120.7 ?
C14 C13 C12 120.8(4) ?
C14 C13 H13 119.6 ?
C12 C13 H13 119.6 ?
C65 C66 C61 120.8(3) ?
C65 C66 H66 119.6 ?
C61 C66 H66 119.6 ?
C95 C96 C91 121.0(4) ?
C95 C96 H96 119.5 ?
C91 C96 H96 119.5 ?
C62 C63 C64 120.8(4) ?
C62 C63 H63 119.6 ?
C64 C63 H63 119.6 ?
C34 C341 H34A 109.5 ?
C34 C341 H34B 109.5 ?
H34A C341 H34B 109.5 ?
C34 C341 H34C 109.5 ?
H34A C341 H34C 109.5 ?
H34B C341 H34C 109.5 ?
C34 C341 H34D 109.5 ?
H34A C341 H34D 141.1 ?
H34B C341 H34D 56.3 ?
H34C C341 H34D 56.3 ?
C34 C341 H34E 109.5 ?
H34A C341 H34E 56.3 ?
H34B C341 H34E 141.1 ?
H34C C341 H34E 56.3 ?
H34D C341 H34E 109.5 ?
C34 C341 H34F 109.5 ?
H34A C341 H34F 56.3 ?
H34B C341 H34F 56.3 ?
H34C C341 H34F 141.1 ?
H34D C341 H34F 109.5 ?
H34E C341 H34F 109.5 ?
C35 C36 C31 120.9(4) ?
C35 C36 H36 119.6 ?
C31 C36 H36 119.6 ?
C53 C52 C51 120.3(4) ?
C53 C52 H52 119.9 ?
C51 C52 H52 119.9 ?
C72 C71 C76 119.4(3) ?
C72 C71 P3 118.2(3) ?
C76 C71 P3 122.4(3) ?
C66 C65 C64 121.2(4) ?
C66 C65 H65 119.4 ?
C64 C65 H65 119.4 ?
C84 C83 C82 120.6(5) ?
C84 C83 H83 119.7 ?
C82 C83 H83 119.7 ?
C75 C76 C71 120.1(4) ?
C75 C76 H76 119.9 ?
C71 C76 H76 119.9 ?
C74 C73 C72 119.7(4) ?
C74 C73 H73 120.1 ?
C72 C73 H73 120.1 ?
C24 C23 C22 120.5(4) ?
C24 C23 H23 119.8 ?
C22 C23 H23 119.8 ?
C23 C24 C25 119.5(4) ?
C23 C24 H24 120.2 ?
C25 C24 H24 120.2 ?
C41 C42 C43 119.8(4) ?
C41 C42 H42 120.1 ?
C43 C42 H42 120.1 ?
C92 C93 C94 121.3(5) ?
C92 C93 H93 119.4 ?
C94 C93 H93 119.4 ?
C93 C92 C91 120.7(4) ?
C93 C92 H92 119.7 ?
C91 C92 H92 119.7 ?
C75 C74 C73 120.5(4) ?
C75 C74 H74 119.7 ?
C73 C74 H74 119.7 ?
C94 C95 C96 121.2(5) ?
C94 C95 H95 119.4 ?
C96 C95 H95 119.4 ?
C24 C25 C26 120.5(4) ?
C24 C25 H25 119.8 ?
C26 C25 H25 119.8 ?
C54 C53 C52 121.4(4) ?
C54 C53 H53 119.3 ?
C52 C53 H53 119.3 ?
C81 C82 C83 119.8(5) ?
C81 C82 H82 120.1 ?
C83 C82 H82 120.1 ?
C74 C75 C76 120.0(4) ?
C74 C75 H75 120.0 ?
C76 C75 H75 120.0 ?
C56 C55 C54 120.6(4) ?
C56 C55 H55 119.7 ?
C54 C55 H55 119.7 ?
C34 C35 C36 121.7(4) ?
C34 C35 H35 119.1 ?
C36 C35 H35 119.1 ?
C84 C85 C86 120.1(5) ?
C84 C85 H85 119.9 ?
C86 C85 H85 119.9 ?
C94 C941 H94A 109.5 ?
C94 C941 H94B 109.5 ?
H94A C941 H94B 109.5 ?
C94 C941 H94C 109.5 ?
H94A C941 H94C 109.5 ?
H94B C941 H94C 109.5 ?
C94 C941 H94D 109.5 ?
H94A C941 H94D 141.1 ?
H94B C941 H94D 56.3 ?
H94C C941 H94D 56.3 ?
C94 C941 H94E 109.5 ?
H94A C941 H94E 56.3 ?
H94B C941 H94E 141.1 ?
H94C C941 H94E 56.3 ?
H94D C941 H94E 109.5 ?
C94 C941 H94F 109.5 ?
H94A C941 H94F 56.3 ?
H94B C941 H94F 56.3 ?
H94C C941 H94F 141.1 ?
H94D C941 H94F 109.5 ?
H94E C941 H94F 109.5 ?
C85 C86 C81 120.1(5) ?
C85 C86 H86 119.9 ?
C81 C86 H86 119.9 ?
C64 C641 H64A 109.5 ?
C64 C641 H64B 109.5 ?
H64A C641 H64B 109.5 ?
C64 C641 H64C 109.5 ?
H64A C641 H64C 109.5 ?
H64B C641 H64C 109.5 ?
C64 C641 H64D 109.5 ?
H64A C641 H64D 141.1 ?
H64B C641 H64D 56.3 ?
H64C C641 H64D 56.3 ?
C64 C641 H64E 109.5 ?
H64A C641 H64E 56.3 ?
H64B C641 H64E 141.1 ?
H64C C641 H64E 56.3 ?
H64D C641 H64E 109.5 ?
C64 C641 H64F 109.5 ?
H64A C641 H64F 56.3 ?
H64B C641 H64F 56.3 ?
H64C C641 H64F 141.1 ?
H64D C641 H64F 109.5 ?
H64E C641 H64F 109.5 ?
Cu2 I3 Cu1 66.2(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu2 2.561(4) y
I1 Cu1 2.747(4) y
I2 Cu2 2.5421(10) y
I2 Cu1 2.7033(8) y
Cu2 P3 2.2209(11) y
Cu2 I3 2.469(17) ?
Cu2 Cu1 2.7807(9) y
Cu1 P2 2.2562(12) y
Cu1 P1 2.2601(12) y
Cu1 I3 2.62(2) ?
P2 C61 1.820(4) ?
P2 C41 1.826(3) ?
P2 C51 1.832(4) ?
P1 C11 1.824(4) ?
P1 C21 1.825(4) ?
P1 C31 1.828(4) ?
P3 C81 1.813(4) ?
P3 C91 1.822(4) ?
P3 C71 1.829(4) ?
C11 C12 1.383(5) ?
C11 C16 1.395(5) ?
C41 C42 1.379(5) ?
C41 C46 1.391(5) ?
C31 C32 1.382(5) ?
C31 C36 1.386(5) ?
C72 C71 1.378(5) ?
C72 C73 1.389(5) ?
C72 H72 0.9300 ?
C21 C26 1.388(5) ?
C21 C22 1.394(5) ?
C46 C45 1.388(5) ?
C46 H46 0.9300 ?
C51 C56 1.384(5) ?
C51 C52 1.396(5) ?
C34 C35 1.371(5) ?
C34 C33 1.384(5) ?
C34 C341 1.508(5) ?
C15 C14 1.372(5) ?
C15 C16 1.380(5) ?
C15 H15 0.9300 ?
C56 C55 1.379(5) ?
C56 H56 0.9300 ?
C61 C62 1.390(5) ?
C61 C66 1.395(5) ?
C26 C25 1.387(6) ?
C26 H26 0.9300 ?
C91 C96 1.384(5) ?
C91 C92 1.389(6) ?
C43 C44 1.378(6) ?
C43 C42 1.397(5) ?
C43 H43 0.9300 ?
C16 H16 0.9300 ?
C81 C82 1.389(5) ?
C81 C86 1.392(5) ?
C32 C33 1.389(5) ?
C32 H32 0.9300 ?
C22 C23 1.385(5) ?
C22 H22 0.9300 ?
C12 C13 1.383(5) ?
C12 H12 0.9300 ?
C64 C65 1.385(5) ?
C64 C63 1.387(5) ?
C64 C641 1.490(6) ?
C94 C95 1.376(7) ?
C94 C93 1.387(7) ?
C94 C941 1.496(6) ?
C84 C83 1.359(8) ?
C84 C85 1.378(8) ?
C84 H84 0.9300 ?
C14 C13 1.376(5) ?
C14 H14 0.9300 ?
C45 C44 1.375(6) ?
C45 H45 0.9300 ?
C44 H44 0.9300 ?
C62 C63 1.385(5) ?
C62 H62 0.9300 ?
C33 H33 0.9300 ?
C54 C53 1.373(6) ?
C54 C55 1.382(5) ?
C54 H54 0.9300 ?
C13 H13 0.9300 ?
C66 C65 1.377(5) ?
C66 H66 0.9300 ?
C96 C95 1.382(5) ?
C96 H96 0.9300 ?
C63 H63 0.9300 ?
C341 H34A 0.9600 ?
C341 H34B 0.9600 ?
C341 H34C 0.9600 ?
C341 H34D 0.9600 ?
C341 H34E 0.9600 ?
C341 H34F 0.9600 ?
C36 C35 1.373(6) ?
C36 H36 0.9300 ?
C52 C53 1.377(6) ?
C52 H52 0.9300 ?
C71 C76 1.390(5) ?
C65 H65 0.9300 ?
C83 C82 1.395(7) ?
C83 H83 0.9300 ?
C76 C75 1.381(6) ?
C76 H76 0.9300 ?
C73 C74 1.376(6) ?
C73 H73 0.9300 ?
C23 C24 1.377(6) ?
C23 H23 0.9300 ?
C24 C25 1.384(6) ?
C24 H24 0.9300 ?
C42 H42 0.9300 ?
C93 C92 1.377(6) ?
C93 H93 0.9300 ?
C92 H92 0.9300 ?
C74 C75 1.369(6) ?
C74 H74 0.9300 ?
C95 H95 0.9300 ?
C25 H25 0.9300 ?
C53 H53 0.9300 ?
C82 H82 0.9300 ?
C75 H75 0.9300 ?
C55 H55 0.9300 ?
C35 H35 0.9300 ?
C85 C86 1.386(6) ?
C85 H85 0.9300 ?
C941 H94A 0.9600 ?
C941 H94B 0.9600 ?
C941 H94C 0.9600 ?
C941 H94D 0.9600 ?
C941 H94E 0.9600 ?
C941 H94F 0.9600 ?
C86 H86 0.9300 ?
C641 H64A 0.9600 ?
C641 H64B 0.9600 ?
C641 H64C 0.9600 ?
C641 H64D 0.9600 ?
C641 H64E 0.9600 ?
C641 H64F 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
Cu1 I2 Cu2 P3 -173.20(4)
Cu1 I2 Cu2 I3 14.0(8)
Cu1 I2 Cu2 I1 19.07(12)
Cu1 I1 Cu2 P3 174.12(4)
Cu1 I1 Cu2 I3 58(6)
Cu1 I1 Cu2 I2 -18.90(11)
Cu2 I2 Cu1 P2 101.10(4)
Cu2 I2 Cu1 P1 -128.43(4)
Cu2 I2 Cu1 I3 -12.1(7)
Cu2 I2 Cu1 I1 -16.15(11)
Cu2 I1 Cu1 P2 -101.86(7)
Cu2 I1 Cu1 P1 125.57(7)
Cu2 I1 Cu1 I3 -76(5)
Cu2 I1 Cu1 I2 16.15(10)
I3 Cu2 Cu1 P2 94.1(8)
I2 Cu2 Cu1 P2 -100.12(4)
I1 Cu2 Cu1 P2 98.64(12)
I3 Cu2 Cu1 P1 -88.4(8)
I2 Cu2 Cu1 P1 77.40(4)
I1 Cu2 Cu1 P1 -83.83(12)
I2 Cu2 Cu1 I3 165.8(8)
I1 Cu2 Cu1 I3 4.5(8)
I3 Cu2 Cu1 I2 -165.8(8)
I1 Cu2 Cu1 I2 -161.24(12)
I3 Cu2 Cu1 I1 -4.5(8)
I2 Cu2 Cu1 I1 161.24(12)
P1 Cu1 P2 C61 -71.29(14)
I3 Cu1 P2 C61 163.3(4)
I2 Cu1 P2 C61 47.57(13)
I1 Cu1 P2 C61 164.99(15)
Cu2 Cu1 P2 C61 106.42(13)
P1 Cu1 P2 C41 47.54(13)
I3 Cu1 P2 C41 -77.9(4)
I2 Cu1 P2 C41 166.41(13)
I1 Cu1 P2 C41 -76.17(16)
Cu2 Cu1 P2 C41 -134.74(13)
P1 Cu1 P2 C51 165.29(12)
I3 Cu1 P2 C51 39.9(4)
I2 Cu1 P2 C51 -75.85(12)
I1 Cu1 P2 C51 41.57(15)
Cu2 Cu1 P2 C51 -17.00(13)
P2 Cu1 P1 C11 168.14(12)
I3 Cu1 P1 C11 -69.0(4)
I2 Cu1 P1 C11 46.01(12)
I1 Cu1 P1 C11 -67.51(14)
Cu2 Cu1 P1 C11 -9.12(13)
P2 Cu1 P1 C21 49.40(13)
I3 Cu1 P1 C21 172.3(4)
I2 Cu1 P1 C21 -72.73(13)
I1 Cu1 P1 C21 173.76(14)
Cu2 Cu1 P1 C21 -127.85(12)
P2 Cu1 P1 C31 -66.91(15)
I3 Cu1 P1 C31 56.0(4)
I2 Cu1 P1 C31 170.96(14)
I1 Cu1 P1 C31 57.44(16)
Cu2 Cu1 P1 C31 115.84(14)
I3 Cu2 P3 C81 -13.1(8)
I2 Cu2 P3 C81 174.51(13)
I1 Cu2 P3 C81 -18.10(19)
I3 Cu2 P3 C91 -136.3(8)
I2 Cu2 P3 C91 51.32(14)
I1 Cu2 P3 C91 -141.29(18)
I3 Cu2 P3 C71 106.5(8)
I2 Cu2 P3 C71 -65.93(13)
I1 Cu2 P3 C71 101.46(18)
C21 P1 C11 C12 143.9(3)
C31 P1 C11 C12 -108.8(3)
Cu1 P1 C11 C12 22.5(3)
C21 P1 C11 C16 -37.8(3)
C31 P1 C11 C16 69.6(3)
Cu1 P1 C11 C16 -159.2(2)
C61 P2 C41 C42 22.6(4)
C51 P2 C41 C42 131.4(3)
Cu1 P2 C41 C42 -103.4(3)
C61 P2 C41 C46 -164.6(3)
C51 P2 C41 C46 -55.9(3)
Cu1 P2 C41 C46 69.3(3)
C11 P1 C31 C32 128.9(3)
C21 P1 C31 C32 -122.0(3)
Cu1 P1 C31 C32 -1.8(3)
C11 P1 C31 C36 -53.1(4)
C21 P1 C31 C36 55.9(4)
Cu1 P1 C31 C36 176.1(4)
C11 P1 C21 C26 150.4(3)
C31 P1 C21 C26 41.6(4)
Cu1 P1 C21 C26 -83.9(3)
C11 P1 C21 C22 -40.5(4)
C31 P1 C21 C22 -149.4(3)
Cu1 P1 C21 C22 85.2(3)
C42 C41 C46 C45 -1.8(6)
P2 C41 C46 C45 -174.7(3)
C61 P2 C51 C56 -95.7(3)
C41 P2 C51 C56 156.2(3)
Cu1 P2 C51 C56 33.8(3)
C61 P2 C51 C52 84.3(3)
C41 P2 C51 C52 -23.9(4)
Cu1 P2 C51 C52 -146.3(3)
C52 C51 C56 C55 0.7(5)
P2 C51 C56 C55 -179.3(3)
C41 P2 C61 C62 -113.0(3)
C51 P2 C61 C62 139.2(3)
Cu1 P2 C61 C62 10.1(3)
C41 P2 C61 C66 67.2(3)
C51 P2 C61 C66 -40.5(3)
Cu1 P2 C61 C66 -169.7(3)
C22 C21 C26 C25 1.6(6)
P1 C21 C26 C25 170.9(3)
C81 P3 C91 C96 -1.2(3)
C71 P3 C91 C96 -110.6(3)
Cu2 P3 C91 C96 129.0(3)
C81 P3 C91 C92 176.4(3)
C71 P3 C91 C92 67.0(3)
Cu2 P3 C91 C92 -53.4(3)
C14 C15 C16 C11 -2.5(6)
C12 C11 C16 C15 3.0(5)
P1 C11 C16 C15 -175.4(3)
C91 P3 C81 C82 -80.2(3)
C71 P3 C81 C82 26.9(4)
Cu2 P3 C81 C82 148.2(3)
C91 P3 C81 C86 95.2(3)
C71 P3 C81 C86 -157.6(3)
Cu2 P3 C81 C86 -36.4(4)
C36 C31 C32 C33 1.2(6)
P1 C31 C32 C33 179.3(3)
C26 C21 C22 C23 -2.2(6)
P1 C21 C22 C23 -171.2(3)
C16 C11 C12 C13 -1.2(5)
P1 C11 C12 C13 177.2(3)
C16 C15 C14 C13 0.1(6)
C41 C46 C45 C44 1.6(6)
C46 C45 C44 C43 -0.6(7)
C42 C43 C44 C45 -0.2(7)
C66 C61 C62 C63 -0.5(5)
P2 C61 C62 C63 179.7(3)
C35 C34 C33 C32 -2.1(6)
C341 C34 C33 C32 178.2(4)
C31 C32 C33 C34 0.6(5)
C15 C14 C13 C12 1.6(6)
C11 C12 C13 C14 -1.1(6)
C62 C61 C66 C65 0.0(5)
P2 C61 C66 C65 179.8(3)
C92 C91 C96 C95 -2.5(5)
P3 C91 C96 C95 175.0(3)
C61 C62 C63 C64 1.1(6)
C65 C64 C63 C62 -1.0(6)
C641 C64 C63 C62 178.5(4)
C32 C31 C36 C35 -1.5(7)
P1 C31 C36 C35 -179.5(4)
C56 C51 C52 C53 0.0(6)
P2 C51 C52 C53 -179.9(3)
C73 C72 C71 C76 1.0(6)
C73 C72 C71 P3 -178.5(3)
C81 P3 C71 C72 103.8(3)
C91 P3 C71 C72 -149.5(3)
Cu2 P3 C71 C72 -22.4(3)
C81 P3 C71 C76 -75.7(4)
C91 P3 C71 C76 31.0(4)
Cu2 P3 C71 C76 158.1(3)
C61 C66 C65 C64 0.0(6)
C63 C64 C65 C66 0.5(6)
C641 C64 C65 C66 -179.0(4)
C85 C84 C83 C82 -2.3(8)
C72 C71 C76 C75 -0.7(7)
P3 C71 C76 C75 178.8(4)
C71 C72 C73 C74 -1.1(7)
C21 C22 C23 C24 2.3(7)
C22 C23 C24 C25 -1.8(7)
C46 C41 C42 C43 1.0(6)
P2 C41 C42 C43 173.7(3)
C44 C43 C42 C41 0.0(7)
C95 C94 C93 C92 -2.6(7)
C941 C94 C93 C92 175.2(5)
C94 C93 C92 C91 -0.1(7)
C96 C91 C92 C93 2.6(6)
P3 C91 C92 C93 -175.0(4)
C72 C73 C74 C75 1.0(8)
C93 C94 C95 C96 2.7(7)
C941 C94 C95 C96 -175.2(4)
C91 C96 C95 C94 -0.1(6)
C23 C24 C25 C26 1.2(7)
C21 C26 C25 C24 -1.1(7)
C55 C54 C53 C52 0.7(7)
C51 C52 C53 C54 -0.8(6)
C86 C81 C82 C83 0.3(6)
P3 C81 C82 C83 175.6(3)
C84 C83 C82 C81 1.0(7)
C73 C74 C75 C76 -0.8(9)
C71 C76 C75 C74 0.6(8)
C51 C56 C55 C54 -0.8(6)
C53 C54 C55 C56 0.1(6)
C33 C34 C35 C36 1.8(8)
C341 C34 C35 C36 -178.4(5)
C31 C36 C35 C34 0.0(9)
C83 C84 C85 C86 2.3(9)
C84 C85 C86 C81 -1.0(8)
C82 C81 C86 C85 -0.3(7)
P3 C81 C86 C85 -176.0(4)
P3 Cu2 I3 Cu1 173.59(9)
I2 Cu2 I3 Cu1 -14.2(8)
I1 Cu2 I3 Cu1 -119(6)
P2 Cu1 I3 Cu2 -104.0(4)
P1 Cu1 I3 Cu2 123.4(4)
I2 Cu1 I3 Cu2 12.3(7)
I1 Cu1 I3 Cu2 101(5)
