#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:42:45 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350660.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_4350660
loop_
_publ_author_name
'Naik, Susmita'
'Mague, Joel T.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Short-bite PNP ligand-supported rare tetranuclear [Cu4I4] clusters:
 structural and photoluminescence studies.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3864
_journal_page_last               3873
_journal_paper_doi               10.1021/ic500240j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C84 H82 Cu4 I4 N2 O8 P4'
_chemical_formula_sum            'C84 H82 Cu4 I4 N2 O8 P4'
_chemical_formula_weight         2133.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.458(1)
_cell_angle_beta                 99.793(1)
_cell_angle_gamma                101.868(1)
_cell_formula_units_Z            1
_cell_length_a                   10.3109(6)
_cell_length_b                   14.3055(9)
_cell_length_c                   14.8135(9)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.76
_cell_volume                     2092.7(2)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37087
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   'integration numerical Gaussian'
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+1.8516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                8751
_reflns_number_total             10220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500240j_si_001.cif
_cod_data_source_block           msb428_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.332923(15) 0.537165(11) 0.532686(10) 0.01870(4) Uani 1 1 d . . .
I2 I 0.315958(17) 0.439031(12) 0.260908(10) 0.02348(5) Uani 1 1 d . . .
Cu1 Cu 0.39877(3) 0.38682(2) 0.42073(2) 0.02301(7) Uani 1 1 d . . .
Cu2 Cu 0.48191(3) 0.56134(2) 0.39038(2) 0.02252(7) Uani 1 1 d . . .
P1 P 0.33573(6) 0.23687(4) 0.44444(4) 0.01555(12) Uani 1 1 d . . .
P2 P 0.57395(6) 0.70328(4) 0.35720(4) 0.01571(12) Uani 1 1 d . . .
O1 O 0.18169(16) 0.18506(12) 0.39809(11) 0.0179(3) Uani 1 1 d . . .
O2 O 0.41178(16) 0.15913(12) 0.40469(11) 0.0188(3) Uani 1 1 d . . .
O3 O 0.47190(16) 0.75259(12) 0.29168(11) 0.0185(3) Uani 1 1 d . . .
O4 O 0.69687(17) 0.71753(12) 0.30184(11) 0.0198(3) Uani 1 1 d . . .
N1 N 0.35077(19) 0.21098(14) 0.55410(13) 0.0157(4) Uani 1 1 d . . .
C1 C 0.2984(2) 0.11277(16) 0.57189(15) 0.0171(5) Uani 1 1 d . . .
C2 C 0.1653(2) 0.08469(17) 0.58192(16) 0.0192(5) Uani 1 1 d . . .
H2 H 0.1082 0.1292 0.5773 0.023 Uiso 1 1 calc R . .
C3 C 0.1158(3) -0.00878(18) 0.59879(17) 0.0220(5) Uani 1 1 d . . .
H3 H 0.0250 -0.0282 0.6066 0.026 Uiso 1 1 calc R . .
C4 C 0.1991(3) -0.07388(18) 0.60429(17) 0.0232(5) Uani 1 1 d . . .
H4 H 0.1650 -0.1380 0.6155 0.028 Uiso 1 1 calc R . .
C5 C 0.3313(3) -0.04561(18) 0.59343(18) 0.0237(5) Uani 1 1 d . . .
H5 H 0.3877 -0.0905 0.5967 0.028 Uiso 1 1 calc R . .
C6 C 0.3823(2) 0.04821(17) 0.57777(17) 0.0206(5) Uani 1 1 d . . .
H6 H 0.4737 0.0679 0.5712 0.025 Uiso 1 1 calc R . .
C7 C 0.0884(2) 0.24191(17) 0.37176(16) 0.0178(5) Uani 1 1 d . . .
C8 C 0.0241(3) 0.2291(2) 0.27984(17) 0.0242(5) Uani 1 1 d . . .
C9 C -0.0715(3) 0.2835(2) 0.2565(2) 0.0313(6) Uani 1 1 d . . .
H9 H -0.1188 0.2761 0.1946 0.038 Uiso 1 1 calc R . .
C10 C -0.0998(3) 0.3477(2) 0.3204(2) 0.0333(6) Uani 1 1 d . . .
H10 H -0.1654 0.3840 0.3021 0.040 Uiso 1 1 calc R . .
C11 C -0.0332(3) 0.3595(2) 0.4108(2) 0.0305(6) Uani 1 1 d . . .
H11 H -0.0519 0.4043 0.4549 0.037 Uiso 1 1 calc R . .
C12 C 0.0615(2) 0.30546(18) 0.43720(18) 0.0227(5) Uani 1 1 d . . .
H12 H 0.1072 0.3122 0.4995 0.027 Uiso 1 1 calc R . .
C13 C 0.0556(3) 0.1589(3) 0.20939(19) 0.0406(8) Uani 1 1 d . . .
H13A H 0.1459 0.1469 0.2326 0.049 Uiso 1 1 calc R . .
H13B H -0.0111 0.0971 0.2032 0.049 Uiso 1 1 calc R . .
C14 C 0.0543(3) 0.1923(3) 0.1162(2) 0.0415(8) Uani 1 1 d . . .
H14 H 0.0989 0.2569 0.1139 0.050 Uiso 1 1 calc R . .
C15 C -0.0028(4) 0.1404(3) 0.0377(2) 0.0515(9) Uani 1 1 d . . .
H15A H -0.0486 0.0754 0.0368 0.062 Uiso 1 1 calc R . .
H15B H 0.0013 0.1677 -0.0185 0.062 Uiso 1 1 calc R . .
C16 C 0.3607(3) 0.09439(19) 0.32364(17) 0.0242(5) Uani 1 1 d . . .
C17 C 0.4097(3) 0.1157(2) 0.24480(18) 0.0280(6) Uani 1 1 d . . .
C18 C 0.3610(3) 0.0501(2) 0.16589(19) 0.0341(7) Uani 1 1 d . . .
H18 H 0.3906 0.0636 0.1100 0.041 Uiso 1 1 calc R . .
C19 C 0.2686(3) -0.0356(2) 0.1687(2) 0.0408(8) Uani 1 1 d . . .
H19 H 0.2376 -0.0803 0.1146 0.049 Uiso 1 1 calc R . .
C20 C 0.2213(3) -0.0568(2) 0.2482(2) 0.0339(6) Uani 1 1 d . . .
H20 H 0.1579 -0.1150 0.2493 0.041 Uiso 1 1 calc R . .
C21 C 0.2690(3) 0.00923(19) 0.3264(2) 0.0272(6) Uani 1 1 d . . .
H21 H 0.2388 -0.0039 0.3822 0.033 Uiso 1 1 calc R . .
C22 C 0.5178(3) 0.2066(2) 0.2442(2) 0.0372(7) Uani 1 1 d . . .
H22A H 0.5107 0.2565 0.2922 0.045 Uiso 1 1 calc R . .
H22B H 0.6080 0.1919 0.2604 0.045 Uiso 1 1 calc R . .
C23 C 0.5062(4) 0.2450(3) 0.1550(2) 0.0562(10) Uani 1 1 d . . .
H23 H 0.4333 0.2762 0.1417 0.067 Uiso 1 1 calc R . .
C24 C 0.5765(4) 0.2441(3) 0.0918(3) 0.0639(11) Uani 1 1 d . . .
H24A H 0.6514 0.2144 0.0992 0.077 Uiso 1 1 calc R . .
H24B H 0.5538 0.2731 0.0375 0.077 Uiso 1 1 calc R . .
C25 C 0.3340(2) 0.73253(17) 0.29782(17) 0.0200(5) Uani 1 1 d . A .
C26 C 0.2405(3) 0.69402(19) 0.21744(17) 0.0236(5) Uani 1 1 d . . .
C27 C 0.1045(3) 0.6767(2) 0.2240(2) 0.0311(6) Uani 1 1 d . A .
H27 H 0.0376 0.6507 0.1706 0.037 Uiso 1 1 calc R . .
C28 C 0.0649(3) 0.6969(2) 0.3071(2) 0.0347(7) Uani 1 1 d . . .
H28 H -0.0283 0.6841 0.3099 0.042 Uiso 1 1 calc R A .
C29 C 0.1596(3) 0.7352(2) 0.3854(2) 0.0295(6) Uani 1 1 d . A .
H29 H 0.1320 0.7489 0.4420 0.035 Uiso 1 1 calc R . .
C30 C 0.2962(3) 0.75358(19) 0.38097(18) 0.0243(5) Uani 1 1 d . . .
H30 H 0.3626 0.7803 0.4344 0.029 Uiso 1 1 calc R A .
C31 C 0.2857(3) 0.6722(2) 0.12772(18) 0.0296(6) Uani 0.50 1 d PD A 1
H31A H 0.3047 0.7321 0.0983 0.036 Uiso 0.50 1 calc PR A 1
H31B H 0.3706 0.6495 0.1410 0.036 Uiso 0.50 1 calc PR A 1
C32 C 0.1843(6) 0.5990(4) 0.0630(4) 0.0340(9) Uani 0.50 1 d PD A 1
H32A H 0.1609 0.5379 0.0842 0.041 Uiso 0.50 1 calc PR A 1
C33 C 0.1227(4) 0.6065(3) -0.0188(2) 0.0490(9) Uani 0.50 1 d PD A 1
H33A H 0.1413 0.6656 -0.0442 0.059 Uiso 0.50 1 calc PR A 1
H33B H 0.0587 0.5528 -0.0535 0.059 Uiso 0.50 1 calc PR A 1
C31A C 0.2857(3) 0.6722(2) 0.12772(18) 0.0296(6) Uani 0.50 1 d PD A 2
H31C H 0.3071 0.6078 0.1264 0.036 Uiso 0.50 1 calc PR A 2
H31D H 0.3700 0.7196 0.1265 0.036 Uiso 0.50 1 calc PR A 2
C32A C 0.1832(6) 0.6739(4) 0.0407(4) 0.0340(9) Uani 0.50 1 d PD A 2
H32B H 0.1634 0.7348 0.0310 0.041 Uiso 0.50 1 calc PR A 2
C33A C 0.1227(4) 0.6065(3) -0.0188(2) 0.0490(9) Uani 0.50 1 d PD A 2
H33C H 0.1380 0.5437 -0.0132 0.059 Uiso 0.50 1 calc PR A 2
H33D H 0.0609 0.6174 -0.0701 0.059 Uiso 0.50 1 calc PR A 2
C34 C 0.6859(2) 0.67712(19) 0.21046(17) 0.0226(5) Uani 1 1 d . B .
C35 C 0.7197(3) 0.7390(2) 0.14694(19) 0.0364(7) Uani 1 1 d D . .
C36 C 0.7131(4) 0.6979(3) 0.0576(2) 0.0493(9) Uani 1 1 d . B .
H36 H 0.7340 0.7385 0.0118 0.059 Uiso 1 1 calc R . .
C37 C 0.6769(4) 0.5994(3) 0.0337(2) 0.0487(9) Uani 1 1 d . . .
H37 H 0.6733 0.5731 -0.0278 0.058 Uiso 1 1 calc R B .
C38 C 0.6462(4) 0.5399(3) 0.0985(2) 0.0453(8) Uani 1 1 d . B .
H38 H 0.6209 0.4722 0.0821 0.054 Uiso 1 1 calc R . .
C39 C 0.6519(3) 0.5783(2) 0.1885(2) 0.0331(6) Uani 1 1 d . . .
H39 H 0.6327 0.5374 0.2342 0.040 Uiso 1 1 calc R B .
C40 C 0.777(3) 0.8462(7) 0.170(2) 0.057(4) Uani 0.50 1 d PD B 1
H40A H 0.8293 0.8594 0.2343 0.068 Uiso 0.50 1 calc PR B 1
H40B H 0.8399 0.8681 0.1285 0.068 Uiso 0.50 1 calc PR B 1
C41 C 0.6711(8) 0.8993(5) 0.1612(5) 0.0470(12) Uani 0.50 1 d PD B 1
H41A H 0.6027 0.8838 0.1967 0.056 Uiso 0.50 1 calc PR B 1
C42 C 0.6627(5) 0.9711(4) 0.1044(3) 0.0706(12) Uani 0.50 1 d PD B 1
H42A H 0.7294 0.9883 0.0680 0.085 Uiso 0.50 1 calc PR B 1
H42B H 0.5902 1.0030 0.1018 0.085 Uiso 0.50 1 calc PR B 1
C40A C 0.756(3) 0.8454(7) 0.177(2) 0.057(4) Uani 0.50 1 d PD B 2
H40C H 0.7092 0.8578 0.2282 0.068 Uiso 0.50 1 calc PR B 2
H40D H 0.8545 0.8635 0.2028 0.068 Uiso 0.50 1 calc PR B 2
C41A C 0.7265(8) 0.9109(5) 0.1069(5) 0.0470(12) Uani 0.50 1 d PD B 2
H41B H 0.7661 0.9030 0.0542 0.056 Uiso 0.50 1 calc PR B 2
C42A C 0.6627(5) 0.9711(4) 0.1044(3) 0.0706(12) Uani 0.50 1 d PD B 2
H42C H 0.6193 0.9841 0.1541 0.085 Uiso 0.50 1 calc PR B 2
H42D H 0.6549 1.0062 0.0526 0.085 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
Cu1 I1 Cu2 56.211(10) 2_666 2_666
Cu1 I1 Cu2 61.741(10) 2_666 .
Cu2 I1 Cu2 86.454(11) 2_666 .
Cu1 I1 Cu1 86.878(10) 2_666 .
Cu2 I1 Cu1 60.459(10) 2_666 .
Cu2 I1 Cu1 53.651(9) . .
Cu1 I2 Cu2 59.140(11) . .
P1 Cu1 Cu2 177.49(2) . .
P1 Cu1 I2 119.38(2) . .
Cu2 Cu1 I2 60.640(10) . .
P1 Cu1 I1 115.34(2) . 2_666
Cu2 Cu1 I1 62.750(10) . 2_666
I2 Cu1 I1 106.926(12) . 2_666
P1 Cu1 Cu2 90.777(19) . 2_666
Cu2 Cu1 Cu2 89.569(13) . 2_666
I2 Cu1 Cu2 148.996(14) . 2_666
I1 Cu1 Cu2 61.051(10) 2_666 2_666
P1 Cu1 I1 120.22(2) . .
Cu2 Cu1 I1 61.962(11) . .
I2 Cu1 I1 97.633(12) . .
I1 Cu1 I1 93.121(10) 2_666 .
Cu2 Cu1 I1 57.530(10) 2_666 .
P2 Cu2 Cu1 172.40(2) . .
P2 Cu2 I2 119.11(2) . .
Cu1 Cu2 I2 60.220(10) . .
P2 Cu2 I1 113.43(2) . 2_666
Cu1 Cu2 I1 61.037(11) . 2_666
I2 Cu2 I1 105.357(12) . 2_666
P2 Cu2 I1 122.43(2) . .
Cu1 Cu2 I1 64.387(11) . .
I2 Cu2 I1 98.911(12) . .
I1 Cu2 I1 93.544(11) 2_666 .
P2 Cu2 Cu1 91.132(19) . 2_666
Cu1 Cu2 Cu1 90.430(13) . 2_666
I2 Cu2 Cu1 149.425(14) . 2_666
I1 Cu2 Cu1 62.009(10) 2_666 2_666
I1 Cu2 Cu1 57.206(10) . 2_666
O1 P1 O2 99.29(9) . .
O1 P1 N1 103.92(9) . .
O2 P1 N1 98.58(9) . .
O1 P1 Cu1 115.27(7) . .
O2 P1 Cu1 118.54(7) . .
N1 P1 Cu1 118.16(7) . .
O4 P2 O3 99.08(9) . .
O4 P2 N1 96.63(9) . 2_666
O3 P2 N1 104.68(9) . 2_666
O4 P2 Cu2 121.22(7) . .
O3 P2 Cu2 114.41(7) . .
N1 P2 Cu2 117.61(7) 2_666 .
C7 O1 P1 119.37(14) . .
C16 O2 P1 125.22(15) . .
C25 O3 P2 118.96(14) . .
C34 O4 P2 123.92(15) . .
C1 N1 P1 119.14(15) . .
C1 N1 P2 120.02(15) . 2_666
P1 N1 P2 120.83(12) . 2_666
C2 C1 C6 120.7(2) . .
C2 C1 N1 119.7(2) . .
C6 C1 N1 119.6(2) . .
C1 C2 C3 119.6(2) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 120.0(2) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.1(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.4(2) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 119.3(2) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C12 C7 C8 122.6(2) . .
C12 C7 O1 119.7(2) . .
C8 C7 O1 117.7(2) . .
C7 C8 C9 116.4(2) . .
C7 C8 C13 121.5(2) . .
C9 C8 C13 122.0(2) . .
C10 C9 C8 122.1(3) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 120.0(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 119.7(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C7 C12 C11 119.1(2) . .
C7 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C8 114.2(3) . .
C14 C13 H13A 108.7 . .
C8 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
C8 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C15 C14 C13 125.7(3) . .
C15 C14 H14 117.1 . .
C13 C14 H14 117.1 . .
C14 C15 H15A 120.0 . .
C14 C15 H15B 120.0 . .
H15A C15 H15B 120.0 . .
C17 C16 C21 121.9(3) . .
C17 C16 O2 118.4(2) . .
C21 C16 O2 119.5(2) . .
C16 C17 C18 117.9(3) . .
C16 C17 C22 121.5(2) . .
C18 C17 C22 120.5(3) . .
C17 C18 C19 120.1(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 121.6(3) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C21 118.1(3) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
C20 C21 C16 120.4(3) . .
C20 C21 H21 119.8 . .
C16 C21 H21 119.8 . .
C23 C22 C17 113.2(3) . .
C23 C22 H22A 108.9 . .
C17 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
C17 C22 H22B 108.9 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 131.5(4) . .
C24 C23 H23 114.2 . .
C22 C23 H23 114.2 . .
C23 C24 H24A 120.0 . .
C23 C24 H24B 120.0 . .
H24A C24 H24B 120.0 . .
C30 C25 C26 122.6(2) . .
C30 C25 O3 120.0(2) . .
C26 C25 O3 117.5(2) . .
C25 C26 C27 116.9(2) . .
C25 C26 C31 121.1(2) . .
C27 C26 C31 122.1(2) . .
C28 C27 C26 121.2(3) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C29 C28 C27 120.6(3) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C30 119.5(3) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C25 C30 C29 119.2(2) . .
C25 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C32 C31 C26 112.6(3) . .
C32 C31 H31A 109.1 . .
C26 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C26 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C33 C32 C31 128.8(5) . .
C33 C32 H32A 115.6 . .
C31 C32 H32A 115.6 . .
C32 C33 H33A 120.0 . .
C32 C33 H33B 120.0 . .
H33A C33 H33B 120.0 . .
C35 C34 C39 122.3(2) . .
C35 C34 O4 117.5(2) . .
C39 C34 O4 120.0(2) . .
C34 C35 C36 117.0(3) . .
C34 C35 C40A 118.7(13) . .
C36 C35 C40A 124.3(13) . .
C34 C35 C40 124.5(13) . .
C36 C35 C40 118.2(14) . .
C37 C36 C35 121.6(3) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C38 C37 C36 120.0(3) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0(3) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C34 C39 C38 119.0(3) . .
C34 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C41 C40 C35 111.2(14) . .
C41 C40 H40A 109.4 . .
C35 C40 H40A 109.4 . .
C41 C40 H40B 109.4 . .
C35 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C42 C41 C40 124.4(14) . .
C42 C41 H41A 117.8 . .
C40 C41 H41A 117.8 . .
C41 C42 H42A 120.0 . .
C41 C42 H42B 120.0 . .
H42A C42 H42B 120.0 . .
C41A C40A C35 117.9(15) . .
C41A C40A H40C 107.8 . .
C35 C40A H40C 107.8 . .
C41A C40A H40D 107.8 . .
C35 C40A H40D 107.8 . .
H40C C40A H40D 107.2 . .
C40A C41A H41B 113.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.7034(4) 2_666
I1 Cu2 2.7469(4) 2_666
I1 Cu2 2.8142(4) .
I1 Cu1 2.8751(4) .
I2 Cu1 2.5965(4) .
I2 Cu2 2.6073(3) .
Cu1 P1 2.1838(7) .
Cu1 Cu2 2.5680(4) .
Cu1 I1 2.7034(4) 2_666
Cu1 Cu2 2.8327(5) 2_666
Cu2 P2 2.1879(7) .
Cu2 I1 2.7469(4) 2_666
Cu2 Cu1 2.8327(5) 2_666
P1 O1 1.6152(17) .
P1 O2 1.6163(17) .
P1 N1 1.683(2) .
P2 O4 1.6105(17) .
P2 O3 1.6159(17) .
P2 N1 1.6864(19) 2_666
O1 C7 1.408(3) .
O2 C16 1.410(3) .
O3 C25 1.411(3) .
O4 C34 1.407(3) .
N1 C1 1.459(3) .
N1 P2 1.6864(19) 2_666
C1 C2 1.386(3) .
C1 C6 1.387(3) .
C2 C3 1.388(3) .
C2 H2 0.9500 .
C3 C4 1.388(4) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 H4 0.9500 .
C5 C6 1.390(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.379(3) .
C7 C8 1.390(3) .
C8 C9 1.392(4) .
C8 C13 1.513(4) .
C9 C10 1.375(4) .
C9 H9 0.9500 .
C10 C11 1.378(4) .
C10 H10 0.9500 .
C11 C12 1.389(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.494(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.304(4) .
C14 H14 0.9500 .
C15 H15A 0.9500 .
C15 H15B 0.9500 .
C16 C17 1.380(4) .
C16 C21 1.388(4) .
C17 C18 1.391(4) .
C17 C22 1.530(4) .
C18 C19 1.398(5) .
C18 H18 0.9500 .
C19 C20 1.382(4) .
C19 H19 0.9500 .
C20 C21 1.386(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.466(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.278(5) .
C23 H23 0.9500 .
C24 H24A 0.9500 .
C24 H24B 0.9500 .
C25 C30 1.384(4) .
C25 C26 1.393(3) .
C26 C27 1.395(4) .
C26 C31 1.512(4) .
C27 C28 1.388(4) .
C27 H27 0.9500 .
C28 C29 1.377(4) .
C28 H28 0.9500 .
C29 C30 1.392(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.471(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.291(6) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C33 H33B 0.9500 .
C32A H32B 0.9500 .
C34 C35 1.381(4) .
C34 C39 1.383(4) .
C35 C36 1.391(4) .
C35 C40A 1.503(11) .
C35 C40 1.515(12) .
C36 C37 1.382(5) .
C36 H36 0.9500 .
C37 C38 1.367(5) .
C37 H37 0.9500 .
C38 C39 1.388(4) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.45(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.384(8) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C42 H42B 0.9500 .
C40A C41A 1.489(18) .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41A H41B 0.9500 .
