#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/15/2211553.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_2211553
loop_
_publ_author_name
'Meijboom, Reinout'
_publ_section_title
Di-μ-iodo-tris(tri-p-tolylphosphine)-1κP,2κ²P-dicopper(I)
_journal_coeditor_code           NG2164
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3511
_journal_page_last               m3513
_journal_paper_doi               10.1107/S1600536806050318
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 I2 (C21 H21 P)3]'
_chemical_formula_moiety         'C63 H63 Cu2 I2 P3'
_chemical_formula_sum            'C63 H63 Cu2 I2 P3'
_chemical_formula_weight         1293.92
_chemical_name_systematic
;
Di-μ-iodo-tris(tri-p-tolylphosphine)-1\kP;2κ²P-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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.81(3)
_cell_angle_beta                 90.64(3)
_cell_angle_gamma                108.54(3)
_cell_formula_units_Z            2
_cell_length_a                   11.033(2)
_cell_length_b                   13.757(3)
_cell_length_c                   20.732(4)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      3.137
_cell_volume                     2970.5(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19806
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.6629
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.038P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                7750
_reflns_number_total             13380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2164.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211553
_cod_database_fobs_code          2211553
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
Cu Cu1 0.45157(5) 0.86911(4) 0.75558(3) 0.05263(15) Uani d . 1
Cu Cu2 0.23126(5) 0.68698(4) 0.75595(2) 0.04405(13) Uani d . 1
I I1 0.48367(3) 0.69244(2) 0.756840(14) 0.04912(9) Uani d . 1
I I2 0.22916(3) 0.88516(2) 0.756311(18) 0.06693(11) Uani d . 1
P P1 0.63420(11) 0.99998(9) 0.76178(6) 0.0493(3) Uani d . 1
P P2 0.17626(10) 0.63446(8) 0.85569(5) 0.0392(2) Uani d . 1
P P3 0.14825(11) 0.61160(9) 0.65629(5) 0.0440(3) Uani d . 1
C C11 0.6302(5) 1.1281(3) 0.7492(2) 0.0522(11) Uani d . 1
C C12 0.7397(5) 1.2110(4) 0.7401(2) 0.0686(14) Uani d . 1
H H12 0.8181 1.2001 0.7344 0.082 Uiso calc R 1
C C13 0.7312(6) 1.3090(4) 0.7395(3) 0.0852(18) Uani d . 1
H H13 0.8047 1.3632 0.733 0.102 Uiso calc R 1
C C14 0.6177(7) 1.3292(4) 0.7481(3) 0.0803(17) Uani d . 1
C C15 0.5097(6) 1.2466(4) 0.7532(3) 0.0787(16) Uani d . 1
H H15 0.4308 1.2574 0.7564 0.094 Uiso calc R 1
C C16 0.5152(5) 1.1473(4) 0.7536(2) 0.0622(13) Uani d . 1
H H16 0.4402 1.0929 0.7568 0.075 Uiso calc R 1
C C17 0.6114(8) 1.4377(4) 0.7523(3) 0.139(3) Uani d . 1
H H17A 0.6853 1.4817 0.7333 0.209 Uiso calc R 1
H H17B 0.6095 1.4621 0.797 0.209 Uiso calc R 1
H H17C 0.5355 1.4382 0.7295 0.209 Uiso calc R 1
C C21 0.7516(4) 0.9777(3) 0.7067(2) 0.0532(11) Uani d . 1
C C22 0.8779(5) 0.9982(5) 0.7224(3) 0.0889(18) Uani d . 1
H H22 0.9089 1.0264 0.7641 0.107 Uiso calc R 1
C C23 0.9616(6) 0.9779(5) 0.6775(3) 0.0940(19) Uani d . 1
H H23 1.0478 0.9938 0.6893 0.113 Uiso calc R 1
C C24 0.9191(6) 0.9353(4) 0.6166(3) 0.0730(15) Uani d . 1
C C25 0.7932(7) 0.9145(5) 0.6016(3) 0.0915(18) Uani d . 1
H H25 0.7619 0.886 0.56 0.11 Uiso calc R 1
C C26 0.7105(5) 0.9340(4) 0.6457(2) 0.0724(15) Uani d . 1
H H26 0.6243 0.917 0.6336 0.087 Uiso calc R 1
C C27 1.0105(6) 0.9083(5) 0.5692(3) 0.106(2) Uani d . 1
H H27A 0.9662 0.8455 0.5433 0.16 Uiso calc R 1
H H27B 1.0811 0.8996 0.5928 0.16 Uiso calc R 1
H H27C 1.0418 0.9629 0.5416 0.16 Uiso calc R 1
C C31 0.7117(4) 1.0193(3) 0.8420(2) 0.0480(11) Uani d . 1
C C32 0.7339(4) 1.1091(3) 0.8822(2) 0.0527(11) Uani d . 1
H H32 0.7118 1.1634 0.8675 0.063 Uiso calc R 1
C C33 0.7883(4) 1.1197(4) 0.9437(2) 0.0541(12) Uani d . 1
H H33 0.8024 1.1813 0.9694 0.065 Uiso calc R 1
C C34 0.8222(4) 1.0415(4) 0.9680(2) 0.0556(12) Uani d . 1
C C35 0.7977(4) 0.9508(4) 0.9287(2) 0.0627(13) Uani d . 1
H H35 0.8182 0.8961 0.9441 0.075 Uiso calc R 1
C C36 0.7434(4) 0.9396(3) 0.8670(2) 0.0577(12) Uani d . 1
H H36 0.7278 0.8774 0.8417 0.069 Uiso calc R 1
C C37 0.8807(5) 1.0562(4) 1.0358(2) 0.0736(15) Uani d . 1
H H37A 0.8162 1.055 1.0667 0.11 Uiso calc R 1
H H37B 0.9478 1.1212 1.0418 0.11 Uiso calc R 1
H H37C 0.9154 1.0017 1.0419 0.11 Uiso calc R 1
C C41 0.2175(4) 0.6849(3) 0.58814(19) 0.0491(11) Uani d . 1
C C42 0.3477(5) 0.7236(4) 0.5861(2) 0.0820(17) Uani d . 1
H H42 0.3985 0.7121 0.6188 0.098 Uiso calc R 1
C C43 0.4048(6) 0.7793(5) 0.5360(3) 0.0927(19) Uani d . 1
H H43 0.4936 0.8029 0.535 0.111 Uiso calc R 1
C C44 0.3337(6) 0.8008(4) 0.4877(2) 0.0754(16) Uani d . 1
C C45 0.2042(6) 0.7612(4) 0.4896(2) 0.0742(16) Uani d . 1
H H45 0.1535 0.7733 0.4571 0.089 Uiso calc R 1
C C46 0.1465(5) 0.7037(4) 0.5386(2) 0.0615(13) Uani d . 1
H H46 0.0577 0.6769 0.5382 0.074 Uiso calc R 1
C C47 0.3988(7) 0.8630(5) 0.4327(3) 0.125(3) Uani d . 1
H H47A 0.3509 0.9066 0.4209 0.188 Uiso calc R 1
H H47B 0.4024 0.8169 0.396 0.188 Uiso calc R 1
H H47C 0.4841 0.9047 0.4468 0.188 Uiso calc R 1
C C51 -0.0230(4) 0.5849(3) 0.64064(19) 0.0473(11) Uani d . 1
C C52 -0.0767(4) 0.6613(4) 0.6580(2) 0.0554(12) Uani d . 1
H H52 -0.0262 0.7227 0.6802 0.067 Uiso calc R 1
C C53 -0.2033(5) 0.6483(4) 0.6431(2) 0.0625(13) Uani d . 1
H H53 -0.2368 0.7009 0.6552 0.075 Uiso calc R 1
C C54 -0.2815(5) 0.5572(4) 0.6102(2) 0.0649(14) Uani d . 1
C C55 -0.2290(5) 0.4815(4) 0.5941(2) 0.0703(14) Uani d . 1
H H55 -0.28 0.4198 0.5724 0.084 Uiso calc R 1
C C56 -0.1022(5) 0.4936(4) 0.6091(2) 0.0602(13) Uani d . 1
H H56 -0.0699 0.44 0.598 0.072 Uiso calc R 1
C C57 -0.4194(5) 0.5433(5) 0.5924(3) 0.101(2) Uani d . 1
H H57A -0.4667 0.4712 0.5862 0.151 Uiso calc R 1
H H57B -0.4238 0.5746 0.5531 0.151 Uiso calc R 1
H H57C -0.4553 0.5754 0.6267 0.151 Uiso calc R 1
C C61 0.1727(4) 0.4886(3) 0.6365(2) 0.0480(11) Uani d . 1
C C62 0.1948(5) 0.4526(4) 0.5746(2) 0.0653(14) Uani d . 1
H H62 0.1952 0.4922 0.5403 0.078 Uiso calc R 1
C C63 0.2161(5) 0.3592(4) 0.5629(2) 0.0753(16) Uani d . 1
H H63 0.2293 0.3368 0.5207 0.09 Uiso calc R 1
C C64 0.2181(6) 0.2996(4) 0.6109(3) 0.0786(16) Uani d . 1
C C65 0.1934(7) 0.3327(5) 0.6721(3) 0.109(2) Uani d . 1
H H65 0.1895 0.2911 0.7057 0.131 Uiso calc R 1
C C66 0.1742(6) 0.4266(4) 0.6847(2) 0.0849(18) Uani d . 1
H H66 0.1618 0.4485 0.727 0.102 Uiso calc R 1
C C67 0.2444(8) 0.1970(5) 0.5992(3) 0.135(3) Uani d . 1
H H67A 0.2947 0.1981 0.5616 0.202 Uiso calc R 1
H H67B 0.1648 0.142 0.5924 0.202 Uiso calc R 1
H H67C 0.2903 0.1866 0.6362 0.202 Uiso calc R 1
C C71 0.0237(4) 0.6430(3) 0.88445(19) 0.0409(10) Uani d . 1
C C72 -0.0590(4) 0.6632(4) 0.8410(2) 0.0564(12) Uani d . 1
H H72 -0.0344 0.6754 0.7988 0.068 Uiso calc R 1
C C73 -0.1785(4) 0.6653(4) 0.8598(2) 0.0632(13) Uani d . 1
H H73 -0.233 0.679 0.8298 0.076 Uiso calc R 1
C C74 -0.2182(4) 0.6478(3) 0.9212(2) 0.0554(12) Uani d . 1
C C75 -0.1341(5) 0.6300(4) 0.9649(2) 0.0592(12) Uani d . 1
H H75 -0.1582 0.6191 1.0072 0.071 Uiso calc R 1
C C76 -0.0151(4) 0.6281(3) 0.9469(2) 0.0521(11) Uani d . 1
H H76 0.0401 0.6166 0.9774 0.063 Uiso calc R 1
C C77 -0.3496(5) 0.6467(4) 0.9414(3) 0.0903(18) Uani d . 1
H H77A -0.4029 0.577 0.9442 0.135 Uiso calc R 1
H H77B -0.3867 0.6775 0.9099 0.135 Uiso calc R 1
H H77C -0.3428 0.6851 0.9829 0.135 Uiso calc R 1
C C81 0.1598(4) 0.4992(3) 0.86011(18) 0.0409(10) Uani d . 1
C C82 0.0428(4) 0.4230(3) 0.8570(2) 0.0559(12) Uani d . 1
H H82 -0.0317 0.4408 0.8562 0.067 Uiso calc R 1
C C83 0.0343(5) 0.3203(4) 0.8549(2) 0.0639(13) Uani d . 1
H H83 -0.0461 0.2707 0.8535 0.077 Uiso calc R 1
C C84 0.1412(5) 0.2893(4) 0.8549(2) 0.0593(12) Uani d . 1
C C85 0.2586(5) 0.3660(4) 0.8576(2) 0.0572(12) Uani d . 1
H H85 0.3328 0.3478 0.8582 0.069 Uiso calc R 1
C C86 0.2689(4) 0.4680(3) 0.85942(19) 0.0483(11) Uani d . 1
H H86 0.3495 0.5173 0.8602 0.058 Uiso calc R 1
C C87 0.1291(6) 0.1769(4) 0.8527(3) 0.103(2) Uani d . 1
H H87A 0.0406 0.136 0.8464 0.155 Uiso calc R 1
H H87B 0.1624 0.1633 0.8927 0.155 Uiso calc R 1
H H87C 0.1766 0.1596 0.8175 0.155 Uiso calc R 1
C C91 0.2913(4) 0.6987(3) 0.92230(18) 0.0412(10) Uani d . 1
C C92 0.3048(4) 0.6523(3) 0.9777(2) 0.0510(11) Uani d . 1
H H92 0.2542 0.5849 0.982 0.061 Uiso calc R 1
C C93 0.3931(5) 0.7059(4) 1.0268(2) 0.0600(13) Uani d . 1
H H93 0.3989 0.6741 1.0641 0.072 Uiso calc R 1
C C94 0.4719(4) 0.8040(4) 1.0219(2) 0.0582(13) Uani d . 1
C C95 0.4590(4) 0.8497(4) 0.9667(2) 0.0559(12) Uani d . 1
H H95 0.5111 0.9166 0.9624 0.067 Uiso calc R 1
C C96 0.3702(4) 0.7982(3) 0.91748(19) 0.0457(10) Uani d . 1
H H96 0.3637 0.831 0.8808 0.055 Uiso calc R 1
C C97 0.5682(5) 0.8621(5) 1.0747(2) 0.0872(18) Uani d . 1
H H97A 0.6519 0.8839 1.0574 0.131 Uiso calc R 1
H H97B 0.5672 0.8183 1.1085 0.131 Uiso calc R 1
H H97C 0.5469 0.9213 1.0921 0.131 Uiso calc R 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 0 '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
P1 Cu1 I2 125.57(4) y
P1 Cu1 I1 113.52(4) y
I2 Cu1 I1 120.74(4) y
P1 Cu1 Cu2 173.21(4) ?
I2 Cu1 Cu2 60.19(3) ?
I1 Cu1 Cu2 60.55(2) ?
P2 Cu2 P3 129.88(5) y
P2 Cu2 I2 107.73(4) y
P3 Cu2 I2 104.55(4) y
P2 Cu2 I1 100.35(4) y
P3 Cu2 I1 105.20(4) y
I2 Cu2 I1 107.56(4) y
P2 Cu2 Cu1 114.82(5) ?
P3 Cu2 Cu1 115.14(5) ?
I2 Cu2 Cu1 53.52(2) y
I1 Cu2 Cu1 54.04(2) y
Cu1 I1 Cu2 65.41(3) y
Cu1 I2 Cu2 66.28(3) y
C21 P1 C11 105.2(2) ?
C21 P1 C31 104.8(2) ?
C11 P1 C31 102.5(2) ?
C21 P1 Cu1 112.77(16) ?
C11 P1 Cu1 119.14(16) ?
C31 P1 Cu1 111.11(15) ?
C81 P2 C71 103.08(18) ?
C81 P2 C91 102.74(18) ?
C71 P2 C91 104.27(18) ?
C81 P2 Cu2 112.39(13) ?
C71 P2 Cu2 116.67(14) ?
C91 P2 Cu2 115.98(14) ?
C61 P3 C51 104.1(2) ?
C61 P3 C41 103.11(19) ?
C51 P3 C41 102.1(2) ?
C61 P3 Cu2 113.22(14) ?
C51 P3 Cu2 117.41(14) ?
C41 P3 Cu2 115.12(15) ?
C16 C11 C12 117.8(4) ?
C16 C11 P1 118.7(4) ?
C12 C11 P1 123.4(4) ?
C13 C12 C11 119.9(5) ?
C13 C12 H12 120.1 ?
C11 C12 H12 120.1 ?
C14 C13 C12 122.2(5) ?
C14 C13 H13 118.9 ?
C12 C13 H13 118.9 ?
C15 C14 C13 117.3(5) ?
C15 C14 C17 121.0(6) ?
C13 C14 C17 121.7(6) ?
C14 C15 C16 121.6(5) ?
C14 C15 H15 119.2 ?
C16 C15 H15 119.2 ?
C11 C16 C15 121.0(5) ?
C11 C16 H16 119.5 ?
C15 C16 H16 119.5 ?
C14 C17 H17A 109.5 ?
C14 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C14 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C22 C21 C26 116.9(5) ?
C22 C21 P1 124.9(4) ?
C26 C21 P1 118.1(4) ?
C21 C22 C23 121.4(5) ?
C21 C22 H22 119.3 ?
C23 C22 H22 119.3 ?
C24 C23 C22 120.8(5) ?
C24 C23 H23 119.6 ?
C22 C23 H23 119.6 ?
C25 C24 C23 117.4(5) ?
C25 C24 C27 122.4(6) ?
C23 C24 C27 120.2(6) ?
C24 C25 C26 122.0(5) ?
C24 C25 H25 119 ?
C26 C25 H25 119 ?
C21 C26 C25 121.5(5) ?
C21 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C24 C27 H27A 109.5 ?
C24 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C24 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C32 C31 C36 116.9(4) ?
C32 C31 P1 122.8(3) ?
C36 C31 P1 120.1(3) ?
C33 C32 C31 121.4(4) ?
C33 C32 H32 119.3 ?
C31 C32 H32 119.3 ?
C34 C33 C32 121.7(4) ?
C34 C33 H33 119.1 ?
C32 C33 H33 119.1 ?
C33 C34 C35 117.3(4) ?
C33 C34 C37 120.0(4) ?
C35 C34 C37 122.7(4) ?
C34 C35 C36 121.3(4) ?
C34 C35 H35 119.4 ?
C36 C35 H35 119.4 ?
C35 C36 C31 121.3(4) ?
C35 C36 H36 119.3 ?
C31 C36 H36 119.3 ?
C34 C37 H37A 109.5 ?
C34 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C34 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
C42 C41 C46 117.5(4) ?
C42 C41 P3 118.4(3) ?
C46 C41 P3 124.1(4) ?
C41 C42 C43 120.8(5) ?
C41 C42 H42 119.6 ?
C43 C42 H42 119.6 ?
C44 C43 C42 121.6(6) ?
C44 C43 H43 119.2 ?
C42 C43 H43 119.2 ?
C45 C44 C43 117.3(5) ?
C45 C44 C47 121.8(6) ?
C43 C44 C47 120.8(6) ?
C44 C45 C46 121.4(5) ?
C44 C45 H45 119.3 ?
C46 C45 H45 119.3 ?
C41 C46 C45 121.3(5) ?
C41 C46 H46 119.4 ?
C45 C46 H46 119.4 ?
C44 C47 H47A 109.5 ?
C44 C47 H47B 109.5 ?
H47A C47 H47B 109.5 ?
C44 C47 H47C 109.5 ?
H47A C47 H47C 109.5 ?
H47B C47 H47C 109.5 ?
C56 C51 C52 117.5(4) ?
C56 C51 P3 123.5(3) ?
C52 C51 P3 118.9(3) ?
C53 C52 C51 121.4(4) ?
C53 C52 H52 119.3 ?
C51 C52 H52 119.3 ?
C52 C53 C54 120.7(4) ?
C52 C53 H53 119.7 ?
C54 C53 H53 119.7 ?
C55 C54 C53 117.8(5) ?
C55 C54 C57 121.3(5) ?
C53 C54 C57 120.9(5) ?
C54 C55 C56 122.0(5) ?
C54 C55 H55 119 ?
C56 C55 H55 119 ?
C55 C56 C51 120.6(4) ?
C55 C56 H56 119.7 ?
C51 C56 H56 119.7 ?
C54 C57 H57A 109.5 ?
C54 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
C54 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
C66 C61 C62 116.2(4) ?
C66 C61 P3 119.7(3) ?
C62 C61 P3 124.1(4) ?
C63 C62 C61 121.3(5) ?
C63 C62 H62 119.4 ?
C61 C62 H62 119.4 ?
C64 C63 C62 121.7(5) ?
C64 C63 H63 119.2 ?
C62 C63 H63 119.2 ?
C63 C64 C65 117.8(5) ?
C63 C64 C67 122.4(5) ?
C65 C64 C67 119.8(5) ?
C64 C65 C66 121.0(5) ?
C64 C65 H65 119.5 ?
C66 C65 H65 119.5 ?
C61 C66 C65 121.8(5) ?
C61 C66 H66 119.1 ?
C65 C66 H66 119.1 ?
C64 C67 H67A 109.5 ?
C64 C67 H67B 109.5 ?
H67A C67 H67B 109.5 ?
C64 C67 H67C 109.5 ?
H67A C67 H67C 109.5 ?
H67B C67 H67C 109.5 ?
C76 C71 C72 117.9(4) ?
C76 C71 P2 123.7(3) ?
C72 C71 P2 118.3(3) ?
C71 C72 C73 120.4(4) ?
C71 C72 H72 119.8 ?
C73 C72 H72 119.8 ?
C74 C73 C72 121.6(4) ?
C74 C73 H73 119.2 ?
C72 C73 H73 119.2 ?
C73 C74 C75 117.8(4) ?
C73 C74 C77 121.9(5) ?
C75 C74 C77 120.4(4) ?
C76 C75 C74 121.1(4) ?
C76 C75 H75 119.4 ?
C74 C75 H75 119.4 ?
C75 C76 C71 121.1(4) ?
C75 C76 H76 119.4 ?
C71 C76 H76 119.4 ?
C74 C77 H77A 109.5 ?
C74 C77 H77B 109.5 ?
H77A C77 H77B 109.5 ?
C74 C77 H77C 109.5 ?
H77A C77 H77C 109.5 ?
H77B C77 H77C 109.5 ?
C82 C81 C86 117.1(4) ?
C82 C81 P2 122.7(3) ?
C86 C81 P2 119.8(3) ?
C81 C82 C83 121.0(4) ?
C81 C82 H82 119.5 ?
C83 C82 H82 119.5 ?
C84 C83 C82 122.0(4) ?
C84 C83 H83 119 ?
C82 C83 H83 119 ?
C83 C84 C85 116.8(4) ?
C83 C84 C87 120.9(5) ?
C85 C84 C87 122.3(5) ?
C86 C85 C84 122.0(4) ?
C86 C85 H85 119 ?
C84 C85 H85 119 ?
C85 C86 C81 121.0(4) ?
C85 C86 H86 119.5 ?
C81 C86 H86 119.5 ?
C84 C87 H87A 109.5 ?
C84 C87 H87B 109.5 ?
H87A C87 H87B 109.5 ?
C84 C87 H87C 109.5 ?
H87A C87 H87C 109.5 ?
H87B C87 H87C 109.5 ?
C96 C91 C92 117.8(4) ?
C96 C91 P2 118.8(3) ?
C92 C91 P2 123.4(3) ?
C93 C92 C91 120.5(4) ?
C93 C92 H92 119.8 ?
C91 C92 H92 119.8 ?
C94 C93 C92 121.8(4) ?
C94 C93 H93 119.1 ?
C92 C93 H93 119.1 ?
C93 C94 C95 117.7(4) ?
C93 C94 C97 122.1(5) ?
C95 C94 C97 120.3(5) ?
C94 C95 C96 121.5(5) ?
C94 C95 H95 119.3 ?
C96 C95 H95 119.3 ?
C91 C96 C95 120.8(4) ?
C91 C96 H96 119.6 ?
C95 C96 H96 119.6 ?
C94 C97 H97A 109.5 ?
C94 C97 H97B 109.5 ?
H97A C97 H97B 109.5 ?
C94 C97 H97C 109.5 ?
H97A C97 H97C 109.5 ?
H97B C97 H97C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 P1 2.2287(16) y
Cu1 I2 2.5329(8) y
Cu1 I1 2.5673(8) y
Cu1 Cu2 2.8839(14) ?
Cu2 P2 2.2729(13) y
Cu2 P3 2.2754(14) y
Cu2 I2 2.7332(8) y
Cu2 I1 2.7618(8) y
P1 C21 1.816(5) ?
P1 C11 1.818(4) ?
P1 C31 1.821(4) ?
P2 C81 1.821(4) ?
P2 C71 1.827(4) ?
P2 C91 1.828(4) ?
P3 C61 1.812(4) ?
P3 C51 1.826(4) ?
P3 C41 1.836(4) ?
C11 C16 1.378(6) ?
C11 C12 1.401(6) ?
C12 C13 1.382(7) ?
C12 H12 0.93 ?
C13 C14 1.378(8) ?
C13 H13 0.93 ?
C14 C15 1.373(8) ?
C14 C17 1.511(7) ?
C15 C16 1.387(6) ?
C15 H15 0.93 ?
C16 H16 0.93 ?
C17 H17A 0.96 ?
C17 H17B 0.96 ?
C17 H17C 0.96 ?
C21 C22 1.361(6) ?
C21 C26 1.363(6) ?
C22 C23 1.393(7) ?
C22 H22 0.93 ?
C23 C24 1.358(7) ?
C23 H23 0.93 ?
C24 C25 1.354(7) ?
C24 C27 1.523(7) ?
C25 C26 1.369(7) ?
C25 H25 0.93 ?
C26 H26 0.93 ?
C27 H27A 0.96 ?
C27 H27B 0.96 ?
C27 H27C 0.96 ?
C31 C32 1.383(5) ?
C31 C36 1.388(6) ?
C32 C33 1.379(6) ?
C32 H32 0.93 ?
C33 C34 1.375(6) ?
C33 H33 0.93 ?
C34 C35 1.380(6) ?
C34 C37 1.510(6) ?
C35 C36 1.383(6) ?
C35 H35 0.93 ?
C36 H36 0.93 ?
C37 H37A 0.96 ?
C37 H37B 0.96 ?
C37 H37C 0.96 ?
C41 C42 1.367(6) ?
C41 C46 1.374(6) ?
C42 C43 1.379(7) ?
C42 H42 0.93 ?
C43 C44 1.373(7) ?
C43 H43 0.93 ?
C44 C45 1.360(7) ?
C44 C47 1.530(7) ?
C45 C46 1.376(7) ?
C45 H45 0.93 ?
C46 H46 0.93 ?
C47 H47A 0.96 ?
C47 H47B 0.96 ?
C47 H47C 0.96 ?
C51 C56 1.386(6) ?
C51 C52 1.387(6) ?
C52 C53 1.378(6) ?
C52 H52 0.93 ?
C53 C54 1.392(6) ?
C53 H53 0.93 ?
C54 C55 1.364(6) ?
C54 C57 1.509(6) ?
C55 C56 1.384(6) ?
C55 H55 0.93 ?
C56 H56 0.93 ?
C57 H57A 0.96 ?
C57 H57B 0.96 ?
C57 H57C 0.96 ?
C61 C66 1.370(6) ?
C61 C62 1.389(5) ?
C62 C63 1.381(6) ?
C62 H62 0.93 ?
C63 C64 1.347(7) ?
C63 H63 0.93 ?
C64 C65 1.372(7) ?
C64 C67 1.529(7) ?
C65 C66 1.379(6) ?
C65 H65 0.93 ?
C66 H66 0.93 ?
C67 H67A 0.96 ?
C67 H67B 0.96 ?
C67 H67C 0.96 ?
C71 C76 1.380(5) ?
C71 C72 1.381(5) ?
C72 C73 1.389(6) ?
C72 H72 0.93 ?
C73 C74 1.368(6) ?
C73 H73 0.93 ?
C74 C75 1.381(6) ?
C74 C77 1.509(6) ?
C75 C76 1.376(6) ?
C75 H75 0.93 ?
C76 H76 0.93 ?
C77 H77A 0.96 ?
C77 H77B 0.96 ?
C77 H77C 0.96 ?
C81 C82 1.378(6) ?
C81 C86 1.400(5) ?
C82 C83 1.382(6) ?
C82 H82 0.93 ?
C83 C84 1.376(6) ?
C83 H83 0.93 ?
C84 C85 1.384(6) ?
C84 C87 1.506(6) ?
C85 C86 1.368(5) ?
C85 H85 0.93 ?
C86 H86 0.93 ?
C87 H87A 0.96 ?
C87 H87B 0.96 ?
C87 H87C 0.96 ?
C91 C96 1.382(6) ?
C91 C92 1.388(5) ?
C92 C93 1.387(6) ?
C92 H92 0.93 ?
C93 C94 1.366(7) ?
C93 H93 0.93 ?
C94 C95 1.378(6) ?
C94 C97 1.501(6) ?
C95 C96 1.385(5) ?
C95 H95 0.93 ?
C96 H96 0.93 ?
C97 H97A 0.96 ?
C97 H97B 0.96 ?
C97 H97C 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C16 H16 I2 0.93 3.06 3.971(5) 167.4
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_publ_flag
I2 Cu1 Cu2 P2 -94.32(4) ?
I1 Cu1 Cu2 P2 84.79(4) ?
I2 Cu1 Cu2 P3 89.90(5) ?
I1 Cu1 Cu2 P3 -90.99(5) ?
I1 Cu1 Cu2 I2 179.11(2) ?
I2 Cu1 Cu2 I1 -179.11(2) ?
P1 Cu1 I1 Cu2 176.31(4) y
I2 Cu1 I1 Cu2 0.90(2) y
P2 Cu2 I1 Cu1 -113.24(5) y
P3 Cu2 I1 Cu1 110.29(5) y
I2 Cu2 I1 Cu1 -0.75(4) y
P1 Cu1 I2 Cu2 -175.73(5) y
I1 Cu1 I2 Cu2 -0.90(2) y
P2 Cu2 I2 Cu1 108.16(5) y
P3 Cu2 I2 Cu1 -110.73(5) y
I1 Cu2 I2 Cu1 0.75(4) y
I2 Cu1 P1 C21 -138.07(16) ?
I1 Cu1 P1 C21 46.78(16) ?
I2 Cu1 P1 C11 -14.07(18) ?
I1 Cu1 P1 C11 170.77(16) ?
I2 Cu1 P1 C31 104.66(15) ?
I1 Cu1 P1 C31 -70.50(15) ?
P3 Cu2 P2 C81 47.19(16) ?
I2 Cu2 P2 C81 174.84(14) ?
I1 Cu2 P2 C81 -72.80(15) ?
Cu1 Cu2 P2 C81 -127.83(15) ?
P3 Cu2 P2 C71 -71.55(16) ?
I2 Cu2 P2 C71 56.10(15) ?
I1 Cu2 P2 C71 168.46(15) ?
Cu1 Cu2 P2 C71 113.43(15) ?
P3 Cu2 P2 C91 164.97(14) ?
I2 Cu2 P2 C91 -67.38(14) ?
I1 Cu2 P2 C91 44.98(14) ?
Cu1 Cu2 P2 C91 -10.05(14) ?
P2 Cu2 P3 C61 -64.60(17) ?
I2 Cu2 P3 C61 166.59(16) ?
I1 Cu2 P3 C61 53.41(16) ?
Cu1 Cu2 P3 C61 110.41(16) ?
P2 Cu2 P3 C51 56.83(17) ?
I2 Cu2 P3 C51 -71.98(16) ?
I1 Cu2 P3 C51 174.84(16) ?
Cu1 Cu2 P3 C51 -128.16(16) ?
P2 Cu2 P3 C41 177.13(16) ?
I2 Cu2 P3 C41 48.31(16) ?
I1 Cu2 P3 C41 -64.86(16) ?
Cu1 Cu2 P3 C41 -7.86(16) ?
C21 P1 C11 C16 144.9(4) ?
C31 P1 C11 C16 -105.8(4) ?
Cu1 P1 C11 C16 17.3(4) ?
C21 P1 C11 C12 -40.1(4) ?
C31 P1 C11 C12 69.2(4) ?
Cu1 P1 C11 C12 -167.7(3) ?
C16 C11 C12 C13 3.7(7) ?
P1 C11 C12 C13 -171.3(4) ?
C11 C12 C13 C14 0.5(8) ?
C12 C13 C14 C15 -4.3(8) ?
C12 C13 C14 C17 175.4(5) ?
C13 C14 C15 C16 3.9(8) ?
C17 C14 C15 C16 -175.8(5) ?
C12 C11 C16 C15 -4.1(7) ?
P1 C11 C16 C15 171.2(4) ?
C14 C15 C16 C11 0.3(8) ?
C11 P1 C21 C22 92.8(5) ?
C31 P1 C21 C22 -14.9(5) ?
Cu1 P1 C21 C22 -135.9(4) ?
C11 P1 C21 C26 -89.6(4) ?
C31 P1 C21 C26 162.7(4) ?
Cu1 P1 C21 C26 41.8(4) ?
C26 C21 C22 C23 1.7(8) ?
P1 C21 C22 C23 179.3(5) ?
C21 C22 C23 C24 -1.1(10) ?
C22 C23 C24 C25 0.6(9) ?
C22 C23 C24 C27 -176.7(6) ?
C23 C24 C25 C26 -0.8(9) ?
C27 C24 C25 C26 176.5(5) ?
C22 C21 C26 C25 -1.9(8) ?
P1 C21 C26 C25 -179.7(4) ?
C24 C25 C26 C21 1.5(9) ?
C21 P1 C31 C32 119.9(4) ?
C11 P1 C31 C32 10.3(4) ?
Cu1 P1 C31 C32 -118.0(3) ?
C21 P1 C31 C36 -64.4(4) ?
C11 P1 C31 C36 -174.1(4) ?
Cu1 P1 C31 C36 57.6(4) ?
C36 C31 C32 C33 1.6(6) ?
P1 C31 C32 C33 177.4(3) ?
C31 C32 C33 C34 -0.4(7) ?
C32 C33 C34 C35 -1.1(7) ?
C32 C33 C34 C37 -179.7(4) ?
C33 C34 C35 C36 1.1(7) ?
C37 C34 C35 C36 179.7(5) ?
C34 C35 C36 C31 0.2(7) ?
C32 C31 C36 C35 -1.6(7) ?
P1 C31 C36 C35 -177.4(4) ?
C61 P3 C41 C42 -75.8(4) ?
C51 P3 C41 C42 176.4(4) ?
Cu2 P3 C41 C42 48.0(4) ?
C61 P3 C41 C46 104.1(4) ?
C51 P3 C41 C46 -3.7(4) ?
Cu2 P3 C41 C46 -132.1(3) ?
C46 C41 C42 C43 0.1(8) ?
P3 C41 C42 C43 -179.9(5) ?
C41 C42 C43 C44 2.0(9) ?
C42 C43 C44 C45 -2.7(9) ?
C42 C43 C44 C47 179.8(6) ?
C43 C44 C45 C46 1.3(8) ?
C47 C44 C45 C46 178.7(5) ?
C42 C41 C46 C45 -1.5(7) ?
P3 C41 C46 C45 178.5(4) ?
C44 C45 C46 C41 0.8(8) ?
C61 P3 C51 C56 -10.6(4) ?
C41 P3 C51 C56 96.5(4) ?
Cu2 P3 C51 C56 -136.6(3) ?
C61 P3 C51 C52 172.8(3) ?
C41 P3 C51 C52 -80.1(4) ?
Cu2 P3 C51 C52 46.8(4) ?
C56 C51 C52 C53 -1.6(6) ?
P3 C51 C52 C53 175.2(3) ?
C51 C52 C53 C54 0.2(7) ?
C52 C53 C54 C55 0.9(7) ?
C52 C53 C54 C57 -178.6(5) ?
C53 C54 C55 C56 -0.5(8) ?
C57 C54 C55 C56 179.0(5) ?
C54 C55 C56 C51 -0.9(8) ?
C52 C51 C56 C55 1.9(7) ?
P3 C51 C56 C55 -174.7(4) ?
C51 P3 C61 C66 -96.0(4) ?
C41 P3 C61 C66 157.7(4) ?
Cu2 P3 C61 C66 32.7(5) ?
C51 P3 C61 C62 86.1(4) ?
C41 P3 C61 C62 -20.2(4) ?
Cu2 P3 C61 C62 -145.2(4) ?
C66 C61 C62 C63 0.4(7) ?
P3 C61 C62 C63 178.3(4) ?
C61 C62 C63 C64 -0.9(9) ?
C62 C63 C64 C65 2.5(9) ?
C62 C63 C64 C67 -178.6(6) ?
C63 C64 C65 C66 -3.6(10) ?
C67 C64 C65 C66 177.5(6) ?
C62 C61 C66 C65 -1.5(9) ?
P3 C61 C66 C65 -179.5(5) ?
C64 C65 C66 C61 3.2(11) ?
C81 P2 C71 C76 65.8(4) ?
C91 P2 C71 C76 -41.3(4) ?
Cu2 P2 C71 C76 -170.6(3) ?
C81 P2 C71 C72 -112.7(4) ?
C91 P2 C71 C72 140.3(3) ?
Cu2 P2 C71 C72 11.0(4) ?
C76 C71 C72 C73 -1.7(7) ?
P2 C71 C72 C73 176.8(4) ?
C71 C72 C73 C74 0.0(7) ?
C72 C73 C74 C75 1.4(7) ?
C72 C73 C74 C77 -178.1(5) ?
C73 C74 C75 C76 -1.1(7) ?
C77 C74 C75 C76 178.4(4) ?
C74 C75 C76 C71 -0.6(7) ?
C72 C71 C76 C75 2.0(6) ?
P2 C71 C76 C75 -176.4(3) ?
C71 P2 C81 C82 25.3(4) ?
C91 P2 C81 C82 133.5(4) ?
Cu2 P2 C81 C82 -101.2(3) ?
C71 P2 C81 C86 -162.1(3) ?
C91 P2 C81 C86 -53.9(3) ?
Cu2 P2 C81 C86 71.5(3) ?
C86 C81 C82 C83 1.6(6) ?
P2 C81 C82 C83 174.4(3) ?
C81 C82 C83 C84 -1.0(7) ?
C82 C83 C84 C85 0.5(7) ?
C82 C83 C84 C87 180.0(5) ?
C83 C84 C85 C86 -0.7(7) ?
C87 C84 C85 C86 179.8(5) ?
C84 C85 C86 C81 1.4(7) ?
C82 C81 C86 C85 -1.8(6) ?
P2 C81 C86 C85 -174.8(3) ?
C81 P2 C91 C96 150.9(3) ?
C71 P2 C91 C96 -101.8(3) ?
Cu2 P2 C91 C96 27.9(4) ?
C81 P2 C91 C92 -28.5(4) ?
C71 P2 C91 C92 78.8(4) ?
Cu2 P2 C91 C92 -151.5(3) ?
C96 C91 C92 C93 1.3(6) ?
P2 C91 C92 C93 -179.3(3) ?
C91 C92 C93 C94 -1.8(7) ?
C92 C93 C94 C95 1.4(7) ?
C92 C93 C94 C97 -179.7(4) ?
C93 C94 C95 C96 -0.5(7) ?
C97 C94 C95 C96 -179.4(4) ?
C92 C91 C96 C95 -0.4(6) ?
P2 C91 C96 C95 -179.8(3) ?
C94 C95 C96 C91 0.0(6) ?
