#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179471 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/68/4336831.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_4336831
loop_
_publ_author_name
'Daniel M. Zink'
'Thomas Baumann'
'Jana Friedrichs'
'Martin Nieger'
'Stefan Bräse'
_publ_contact_author
;
        Martin Nieger
        Laboratory of Inorganic Chemistry
        Department of Chemistry
        Universitity of Helsinki
        P.O. Box 55
        FIN-00014 University of Helsinki
        Finland
;
_publ_contact_author_email       martin.nieger@helsinki.fi
_publ_contact_author_fax         '++358 9 191 50198'
_publ_contact_author_phone       '++358 9 191 50192'
_publ_section_title
;
 Copper(I) Complexes Based on Five-Membered P^N Heterocycles: Structural
 Diversity Linked to Exciting Luminescence Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13509
_journal_page_last               13520
_journal_paper_doi               10.1021/ic4019162
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C80 H60 Cu4 I4 N8 P4 S4'
_chemical_formula_sum            'C80 H60 Cu4 I4 N8 P4 S4'
_chemical_formula_weight         2147.24
_chemical_name_systematic
; 
 ? 
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.630(2)
_cell_angle_beta                 90.678(2)
_cell_angle_gamma                99.431(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2552(4)
_cell_length_b                   12.9120(3)
_cell_length_c                   15.3709(7)
_cell_measurement_reflns_used    4668
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1977.92(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-Nonius APEXII'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.78669
_exptl_absorpt_correction_T_min  0.62782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Platon, cf. Blessing, 1995)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rods
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+13.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                7783
_reflns_number_total             8883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4019162_si_002_5.cif
_cod_data_source_block           sb377_m_compound_7-I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4336831
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
I1 I 0.60566(3) 0.66339(3) 0.55633(2) 0.02062(8) Uani 1 1 d .
I2 I 0.37703(3) 0.48153(3) 0.72269(2) 0.02344(9) Uani 1 1 d .
Cu1 Cu 0.52234(6) 0.46141(5) 0.58126(4) 0.01999(13) Uani 1 1 d .
Cu2 Cu 0.59697(6) 0.61759(5) 0.72153(4) 0.01986(13) Uani 1 1 d .
P1 P 0.68595(13) 0.37536(10) 0.61239(9) 0.0175(2) Uani 1 1 d .
N1 N 0.7582(4) 0.5473(3) 0.7438(3) 0.0199(9) Uani 1 1 d .
C2 C 0.7852(5) 0.4531(4) 0.7089(3) 0.0170(9) Uani 1 1 d .
S3 S 0.92031(13) 0.42277(10) 0.75965(9) 0.0226(3) Uani 1 1 d .
C4 C 0.9343(5) 0.5458(4) 0.8281(3) 0.0210(10) Uani 1 1 d .
N5 N 0.8441(4) 0.6007(3) 0.8117(3) 0.0221(9) Uani 1 1 d .
C6 C 1.0378(5) 0.5835(4) 0.8984(4) 0.0233(11) Uani 1 1 d .
C7 C 1.1213(5) 0.5184(5) 0.9222(4) 0.0266(11) Uani 1 1 d .
H7 H 1.1163 0.4481 0.8903 0.032 Uiso 1 1 calc R
C8 C 1.2127(6) 0.5552(5) 0.9926(4) 0.0351(14) Uani 1 1 d .
H8 H 1.2694 0.5098 1.0091 0.042 Uiso 1 1 calc R
C9 C 1.2209(6) 0.6573(6) 1.0385(4) 0.0394(15) Uani 1 1 d .
H9 H 1.2839 0.6824 1.0863 0.047 Uiso 1 1 calc R
C10 C 1.1390(7) 0.7231(6) 1.0157(5) 0.0430(16) Uani 1 1 d .
H10 H 1.1444 0.7933 1.0479 0.052 Uiso 1 1 calc R
C11 C 1.0485(6) 0.6864(5) 0.9457(4) 0.0362(14) Uani 1 1 d .
H11 H 0.9924 0.7324 0.9295 0.043 Uiso 1 1 calc R
C12 C 0.8128(5) 0.3576(4) 0.5321(3) 0.0187(10) Uani 1 1 d .
C13 C 0.8082(5) 0.4072(4) 0.4593(3) 0.0219(10) Uani 1 1 d .
H13 H 0.7380 0.4450 0.4514 0.026 Uiso 1 1 calc R
C14 C 0.9061(6) 0.4019(4) 0.3975(4) 0.0262(11) Uani 1 1 d .
H14 H 0.9016 0.4350 0.3470 0.031 Uiso 1 1 calc R
C15 C 1.0099(5) 0.3487(4) 0.4092(4) 0.0280(12) Uani 1 1 d .
H15 H 1.0777 0.3462 0.3677 0.034 Uiso 1 1 calc R
C16 C 1.0141(5) 0.2986(4) 0.4827(4) 0.0277(12) Uani 1 1 d .
H16 H 1.0852 0.2621 0.4914 0.033 Uiso 1 1 calc R
C17 C 0.9163(5) 0.3021(4) 0.5424(4) 0.0234(11) Uani 1 1 d .
H17 H 0.9188 0.2662 0.5915 0.028 Uiso 1 1 calc R
C18 C 0.6375(5) 0.2460(4) 0.6460(4) 0.0218(10) Uani 1 1 d .
C19 C 0.6363(6) 0.1517(4) 0.5863(4) 0.0321(13) Uani 1 1 d .
H19 H 0.6688 0.1542 0.5289 0.038 Uiso 1 1 calc R
C20 C 0.5875(7) 0.0537(5) 0.6108(5) 0.0408(16) Uani 1 1 d .
H20 H 0.5867 -0.0104 0.5700 0.049 Uiso 1 1 calc R
C21 C 0.5405(6) 0.0499(5) 0.6940(5) 0.0381(15) Uani 1 1 d .
H21 H 0.5086 -0.0169 0.7109 0.046 Uiso 1 1 calc R
C22 C 0.5397(6) 0.1430(5) 0.7529(4) 0.0376(14) Uani 1 1 d .
H22 H 0.5071 0.1400 0.8102 0.045 Uiso 1 1 calc R
C23 C 0.5861(6) 0.2408(5) 0.7290(4) 0.0296(12) Uani 1 1 d .
H23 H 0.5828 0.3045 0.7694 0.035 Uiso 1 1 calc R
P2 P 0.59917(13) 0.76393(10) 0.82140(9) 0.0193(3) Uani 1 1 d .
N24 N 0.7408(5) 0.9722(4) 0.8483(3) 0.0328(11) Uani 1 1 d .
C25 C 0.7221(5) 0.8765(4) 0.8025(4) 0.0222(10) Uani 1 1 d .
S26 S 0.82432(14) 0.86209(10) 0.71470(10) 0.0277(3) Uani 1 1 d .
C27 C 0.8933(5) 0.9946(4) 0.7469(4) 0.0236(11) Uani 1 1 d .
N28 N 0.8397(5) 1.0403(4) 0.8172(3) 0.0329(11) Uani 1 1 d .
C29 C 0.9996(6) 1.0487(4) 0.6999(4) 0.0292(12) Uani 1 1 d .
C30 C 1.0389(7) 1.1583(5) 0.7212(5) 0.0389(16) Uani 1 1 d .
H30 H 0.9938 1.1980 0.7651 0.047 Uiso 1 1 calc R
C31 C 1.1398(7) 1.2098(6) 0.6809(5) 0.0455(18) Uani 1 1 d .
H31 H 1.1647 1.2849 0.6964 0.055 Uiso 1 1 calc R
C32 C 1.2062(7) 1.1537(6) 0.6177(6) 0.056(2) Uani 1 1 d .
H32 H 1.2790 1.1900 0.5910 0.067 Uiso 1 1 calc R
C33 C 1.1686(8) 1.0448(7) 0.5922(6) 0.061(2) Uani 1 1 d .
H33 H 1.2124 1.0064 0.5467 0.073 Uiso 1 1 calc R
C34 C 1.0646(8) 0.9925(5) 0.6349(6) 0.051(2) Uani 1 1 d .
H34 H 1.0384 0.9176 0.6190 0.061 Uiso 1 1 calc R
C35 C 0.6392(5) 0.7495(4) 0.9338(3) 0.0223(10) Uani 1 1 d .
C36 C 0.7483(6) 0.8060(5) 0.9846(4) 0.0315(13) Uani 1 1 d .
H36 H 0.8075 0.8584 0.9616 0.038 Uiso 1 1 calc R
C37 C 0.7715(7) 0.7863(5) 1.0688(4) 0.0397(15) Uani 1 1 d .
H37 H 0.8472 0.8252 1.1028 0.048 Uiso 1 1 calc R
C38 C 0.6870(6) 0.7115(5) 1.1041(4) 0.0353(14) Uani 1 1 d .
H38 H 0.7025 0.7000 1.1624 0.042 Uiso 1 1 calc R
C39 C 0.5787(6) 0.6532(5) 1.0531(4) 0.0344(13) Uani 1 1 d .
H39 H 0.5200 0.6008 1.0765 0.041 Uiso 1 1 calc R
C40 C 0.5557(6) 0.6711(5) 0.9681(4) 0.0300(12) Uani 1 1 d .
H40 H 0.4825 0.6295 0.9331 0.036 Uiso 1 1 calc R
C41 C 0.4477(6) 0.8209(4) 0.8310(4) 0.0261(11) Uani 1 1 d .
C42 C 0.3549(6) 0.7935(5) 0.7615(4) 0.0315(13) Uani 1 1 d .
H42 H 0.3695 0.7441 0.7109 0.038 Uiso 1 1 calc R
C43 C 0.2406(7) 0.8380(5) 0.7657(5) 0.0444(17) Uani 1 1 d .
H43 H 0.1778 0.8204 0.7173 0.053 Uiso 1 1 calc R
C44 C 0.2178(7) 0.9079(6) 0.8399(5) 0.051(2) Uani 1 1 d .
H44 H 0.1395 0.9385 0.8424 0.061 Uiso 1 1 calc R
C45 C 0.3072(7) 0.9333(6) 0.9096(5) 0.052(2) Uani 1 1 d .
H45 H 0.2905 0.9809 0.9608 0.063 Uiso 1 1 calc R
C46 C 0.4232(7) 0.8896(5) 0.9060(4) 0.0382(15) Uani 1 1 d .
H46 H 0.4851 0.9069 0.9548 0.046 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 Cu1 65.92(2) 2_666 .
Cu1 I1 Cu2 123.74(2) 2_666 .
Cu1 I1 Cu2 60.04(2) . .
Cu2 I2 Cu1 61.62(2) . .
P1 Cu1 I1 104.08(4) . 2_666
P1 Cu1 I2 107.01(4) . .
I1 Cu1 I2 113.03(2) 2_666 .
P1 Cu1 I1 114.19(4) . .
I1 Cu1 I1 114.08(2) 2_666 .
I2 Cu1 I1 104.47(2) . .
P1 Cu1 Cu2 91.39(4) . .
I1 Cu1 Cu2 164.33(3) 2_666 .
I2 Cu1 Cu2 58.70(2) . .
I1 Cu1 Cu2 60.00(2) . .
P1 Cu1 Cu1 127.02(5) . 2_666
I1 Cu1 Cu1 58.28(2) 2_666 2_666
I2 Cu1 Cu1 125.96(4) . 2_666
I1 Cu1 Cu1 55.80(2) . 2_666
Cu2 Cu1 Cu1 113.98(3) . 2_666
N1 Cu2 P2 109.96(12) . .
N1 Cu2 I2 110.27(12) . .
P2 Cu2 I2 111.64(4) . .
N1 Cu2 I1 108.59(12) . .
P2 Cu2 I1 111.07(4) . .
I2 Cu2 I1 105.18(2) . .
N1 Cu2 Cu1 89.05(12) . .
P2 Cu2 Cu1 160.98(5) . .
I2 Cu2 Cu1 59.68(2) . .
I1 Cu2 Cu1 59.96(2) . .
C12 P1 C18 105.8(2) . .
C12 P1 C2 101.3(2) . .
C18 P1 C2 102.5(2) . .
C12 P1 Cu1 118.57(17) . .
C18 P1 Cu1 116.99(17) . .
C2 P1 Cu1 109.41(16) . .
C2 N1 N5 113.9(4) . .
C2 N1 Cu2 129.9(3) . .
N5 N1 Cu2 115.8(3) . .
N1 C2 S3 112.5(4) . .
N1 C2 P1 119.2(4) . .
S3 C2 P1 128.2(3) . .
C2 S3 C4 87.9(2) . .
N5 C4 C6 123.4(5) . .
N5 C4 S3 113.7(4) . .
C6 C4 S3 123.0(4) . .
C4 N5 N1 112.0(4) . .
C7 C6 C11 118.5(5) . .
C7 C6 C4 122.2(5) . .
C11 C6 C4 119.3(5) . .
C6 C7 C8 120.4(6) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 119.9(6) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.5(6) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 119.5(6) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C6 121.2(6) . .
C10 C11 H11 119.4 . .
C6 C11 H11 119.4 . .
C13 C12 C17 119.2(5) . .
C13 C12 P1 116.9(4) . .
C17 C12 P1 123.8(4) . .
C12 C13 C14 120.1(5) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 120.3(5) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 119.3(5) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 120.3(5) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C12 120.8(5) . .
C16 C17 H17 119.6 . .
C12 C17 H17 119.6 . .
C23 C18 C19 119.0(5) . .
C23 C18 P1 119.6(4) . .
C19 C18 P1 120.9(4) . .
C18 C19 C20 120.1(6) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.1(6) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.1(6) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 120.4(6) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C18 120.3(6) . .
C22 C23 H23 119.9 . .
C18 C23 H23 119.9 . .
C35 P2 C41 103.8(2) . .
C35 P2 C25 103.4(2) . .
C41 P2 C25 102.5(2) . .
C35 P2 Cu2 114.53(18) . .
C41 P2 Cu2 117.22(19) . .
C25 P2 Cu2 113.64(18) . .
C25 N24 N28 113.1(5) . .
N24 C25 S26 113.5(4) . .
N24 C25 P2 126.5(4) . .
S26 C25 P2 120.0(3) . .
C25 S26 C27 87.9(3) . .
N28 C27 C29 124.4(5) . .
N28 C27 S26 112.7(4) . .
C29 C27 S26 122.9(4) . .
C27 N28 N24 112.9(5) . .
C34 C29 C30 118.5(6) . .
C34 C29 C27 121.1(5) . .
C30 C29 C27 120.4(6) . .
C31 C30 C29 121.6(7) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C30 C31 C32 119.9(7) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C33 120.8(7) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C34 118.6(8) . .
C32 C33 H33 120.7 . .
C34 C33 H33 120.7 . .
C29 C34 C33 120.6(7) . .
C29 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C36 C35 C40 118.8(5) . .
C36 C35 P2 125.1(4) . .
C40 C35 P2 116.0(4) . .
C35 C36 C37 120.3(6) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C38 C37 C36 121.1(6) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C39 119.0(6) . .
C37 C38 H38 120.5 . .
C39 C38 H38 120.5 . .
C38 C39 C40 120.3(6) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C35 120.4(5) . .
C39 C40 H40 119.8 . .
C35 C40 H40 119.8 . .
C42 C41 C46 119.6(5) . .
C42 C41 P2 118.6(4) . .
C46 C41 P2 121.8(5) . .
C41 C42 C43 120.0(6) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.1(6) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.3(6) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 120.2(6) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 119.8(6) . .
C41 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6255(7) 2_666
I1 Cu1 2.7001(7) .
I1 Cu2 2.7012(7) .
I2 Cu2 2.6243(7) .
I2 Cu1 2.6511(7) .
Cu1 P1 2.2468(14) .
Cu1 I1 2.6255(7) 2_666
Cu1 Cu2 2.7022(9) .
Cu1 Cu1 2.8982(13) 2_666
Cu2 N1 2.063(4) .
Cu2 P2 2.2231(14) .
P1 C12 1.819(5) .
P1 C18 1.823(5) .
P1 C2 1.837(5) .
N1 C2 1.319(6) .
N1 N5 1.371(6) .
C2 S3 1.714(5) .
S3 C4 1.736(5) .
C4 N5 1.300(7) .
C4 C6 1.469(7) .
C6 C7 1.380(8) .
C6 C11 1.391(8) .
C7 C8 1.391(8) .
C7 H7 0.9500 .
C8 C9 1.377(9) .
C8 H8 0.9500 .
C9 C10 1.369(10) .
C9 H9 0.9500 .
C10 C11 1.381(8) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.385(7) .
C12 C17 1.395(7) .
C13 C14 1.392(7) .
C13 H13 0.9500 .
C14 C15 1.384(8) .
C14 H14 0.9500 .
C15 C16 1.395(8) .
C15 H15 0.9500 .
C16 C17 1.369(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.394(8) .
C18 C19 1.395(8) .
C19 C20 1.396(8) .
C19 H19 0.9500 .
C20 C21 1.378(10) .
C20 H20 0.9500 .
C21 C22 1.379(9) .
C21 H21 0.9500 .
C22 C23 1.385(8) .
C22 H22 0.9500 .
C23 H23 0.9500 .
P2 C35 1.818(5) .
P2 C41 1.821(6) .
P2 C25 1.827(5) .
N24 C25 1.299(7) .
N24 N28 1.374(7) .
C25 S26 1.722(6) .
S26 C27 1.727(5) .
C27 N28 1.314(7) .
C27 C29 1.461(8) .
C29 C34 1.379(9) .
C29 C30 1.388(8) .
C30 C31 1.350(10) .
C30 H30 0.9500 .
C31 C32 1.369(12) .
C31 H31 0.9500 .
C32 C33 1.383(11) .
C32 H32 0.9500 .
C33 C34 1.398(10) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.383(8) .
C35 C40 1.394(8) .
C36 C37 1.386(8) .
C36 H36 0.9500 .
C37 C38 1.374(9) .
C37 H37 0.9500 .
C38 C39 1.386(9) .
C38 H38 0.9500 .
C39 C40 1.388(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.383(8) .
C41 C46 1.384(8) .
C42 C43 1.385(9) .
C42 H42 0.9500 .
C43 C44 1.379(10) .
C43 H43 0.9500 .
C44 C45 1.363(10) .
C44 H44 0.9500 .
C45 C46 1.396(9) .
C45 H45 0.9500 .
C46 H46 0.9500 .
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
_geom_hbond_site_symmetry_A
C31 H31 I2 0.95 3.03 3.880(6) 149.8 1_665
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_4
Cu2 I2 Cu1 P1 81.01(4) . .
Cu2 I2 Cu1 I1 -165.01(3) . 2_666
Cu2 I2 Cu1 I1 -40.43(2) . .
Cu2 I2 Cu1 Cu1 -98.43(4) . 2_666
Cu1 I1 Cu1 P1 119.52(5) 2_666 .
Cu2 I1 Cu1 P1 -76.79(5) . .
Cu1 I1 Cu1 I1 0.0 2_666 2_666
Cu2 I1 Cu1 I1 163.69(3) . 2_666
Cu1 I1 Cu1 I2 -123.91(3) 2_666 .
Cu2 I1 Cu1 I2 39.78(2) . .
Cu1 I1 Cu1 Cu2 -163.69(3) 2_666 .
Cu2 I1 Cu1 Cu1 163.69(3) . 2_666
Cu1 I2 Cu2 N1 -76.32(13) . .
Cu1 I2 Cu2 P2 161.13(5) . .
Cu1 I2 Cu2 I1 40.57(2) . .
Cu1 I1 Cu2 N1 95.56(13) 2_666 .
Cu1 I1 Cu2 N1 77.61(12) . .
Cu1 I1 Cu2 P2 -143.41(5) 2_666 .
Cu1 I1 Cu2 P2 -161.36(5) . .
Cu1 I1 Cu2 I2 -22.47(4) 2_666 .
Cu1 I1 Cu2 I2 -40.43(2) . .
Cu1 I1 Cu2 Cu1 17.96(4) 2_666 .
P1 Cu1 Cu2 N1 5.14(13) . .
I1 Cu1 Cu2 N1 176.10(16) 2_666 .
I2 Cu1 Cu2 N1 114.28(12) . .
I1 Cu1 Cu2 N1 -112.20(12) . .
Cu1 Cu1 Cu2 N1 -126.93(13) 2_666 .
P1 Cu1 Cu2 P2 -176.45(14) . .
I1 Cu1 Cu2 P2 -5.5(2) 2_666 .
I2 Cu1 Cu2 P2 -67.32(14) . .
I1 Cu1 Cu2 P2 66.21(14) . .
Cu1 Cu1 Cu2 P2 51.48(16) 2_666 .
P1 Cu1 Cu2 I2 -109.13(4) . .
I1 Cu1 Cu2 I2 61.82(11) 2_666 .
I1 Cu1 Cu2 I2 133.52(2) . .
Cu1 Cu1 Cu2 I2 118.80(4) 2_666 .
P1 Cu1 Cu2 I1 117.34(4) . .
I1 Cu1 Cu2 I1 -71.70(11) 2_666 .
I2 Cu1 Cu2 I1 -133.52(2) . .
Cu1 Cu1 Cu2 I1 -14.73(3) 2_666 .
I1 Cu1 P1 C12 64.99(18) 2_666 .
I2 Cu1 P1 C12 -175.11(17) . .
I1 Cu1 P1 C12 -60.03(18) . .
Cu2 Cu1 P1 C12 -117.52(18) . .
Cu1 Cu1 P1 C12 4.32(19) 2_666 .
I1 Cu1 P1 C18 -63.7(2) 2_666 .
I2 Cu1 P1 C18 56.2(2) . .
I1 Cu1 P1 C18 171.3(2) . .
Cu2 Cu1 P1 C18 113.8(2) . .
Cu1 Cu1 P1 C18 -124.4(2) 2_666 .
I1 Cu1 P1 C2 -179.64(17) 2_666 .
I2 Cu1 P1 C2 -59.74(17) . .
I1 Cu1 P1 C2 55.35(17) . .
Cu2 Cu1 P1 C2 -2.15(17) . .
Cu1 Cu1 P1 C2 119.69(17) 2_666 .
P2 Cu2 N1 C2 169.4(4) . .
I2 Cu2 N1 C2 45.9(5) . .
I1 Cu2 N1 C2 -68.9(5) . .
Cu1 Cu2 N1 C2 -11.1(4) . .
P2 Cu2 N1 N5 -2.7(4) . .
I2 Cu2 N1 N5 -126.3(3) . .
I1 Cu2 N1 N5 119.0(3) . .
Cu1 Cu2 N1 N5 176.7(3) . .
N5 N1 C2 S3 0.8(6) . .
Cu2 N1 C2 S3 -171.4(3) . .
N5 N1 C2 P1 -176.0(3) . .
Cu2 N1 C2 P1 11.8(6) . .
C12 P1 C2 N1 121.9(4) . .
C18 P1 C2 N1 -129.0(4) . .
Cu1 P1 C2 N1 -4.1(4) . .
C12 P1 C2 S3 -54.4(4) . .
C18 P1 C2 S3 54.8(4) . .
Cu1 P1 C2 S3 179.7(3) . .
N1 C2 S3 C4 -0.5(4) . .
P1 C2 S3 C4 175.9(4) . .
C2 S3 C4 N5 0.1(4) . .
C2 S3 C4 C6 179.6(5) . .
C6 C4 N5 N1 -179.1(5) . .
S3 C4 N5 N1 0.3(6) . .
C2 N1 N5 C4 -0.7(6) . .
Cu2 N1 N5 C4 172.7(4) . .
N5 C4 C6 C7 171.1(5) . .
S3 C4 C6 C7 -8.3(7) . .
N5 C4 C6 C11 -5.6(8) . .
S3 C4 C6 C11 175.0(5) . .
C11 C6 C7 C8 0.7(9) . .
C4 C6 C7 C8 -176.1(5) . .
C6 C7 C8 C9 -0.5(9) . .
C7 C8 C9 C10 0.5(10) . .
C8 C9 C10 C11 -0.6(11) . .
C9 C10 C11 C6 0.7(11) . .
C7 C6 C11 C10 -0.8(10) . .
C4 C6 C11 C10 176.1(6) . .
C18 P1 C12 C13 139.6(4) . .
C2 P1 C12 C13 -113.8(4) . .
Cu1 P1 C12 C13 5.9(4) . .
C18 P1 C12 C17 -43.7(5) . .
C2 P1 C12 C17 62.9(5) . .
Cu1 P1 C12 C17 -177.4(4) . .
C17 C12 C13 C14 -0.3(7) . .
P1 C12 C13 C14 176.6(4) . .
C12 C13 C14 C15 -1.2(8) . .
C13 C14 C15 C16 1.2(8) . .
C14 C15 C16 C17 0.1(8) . .
C15 C16 C17 C12 -1.6(8) . .
C13 C12 C17 C16 1.6(8) . .
P1 C12 C17 C16 -174.9(4) . .
C12 P1 C18 C23 153.6(4) . .
C2 P1 C18 C23 47.9(5) . .
Cu1 P1 C18 C23 -71.8(5) . .
C12 P1 C18 C19 -34.0(5) . .
C2 P1 C18 C19 -139.7(5) . .
Cu1 P1 C18 C19 100.6(5) . .
C23 C18 C19 C20 -1.7(9) . .
P1 C18 C19 C20 -174.2(5) . .
C18 C19 C20 C21 -0.1(10) . .
C19 C20 C21 C22 1.0(10) . .
C20 C21 C22 C23 -0.1(10) . .
C21 C22 C23 C18 -1.8(10) . .
C19 C18 C23 C22 2.6(9) . .
P1 C18 C23 C22 175.2(5) . .
N1 Cu2 P2 C35 -43.7(2) . .
I2 Cu2 P2 C35 79.1(2) . .
I1 Cu2 P2 C35 -163.88(19) . .
Cu1 Cu2 P2 C35 138.0(2) . .
N1 Cu2 P2 C41 -165.7(2) . .
I2 Cu2 P2 C41 -43.0(2) . .
I1 Cu2 P2 C41 74.1(2) . .
Cu1 Cu2 P2 C41 16.0(3) . .
N1 Cu2 P2 C25 74.9(2) . .
I2 Cu2 P2 C25 -162.41(19) . .
I1 Cu2 P2 C25 -45.36(19) . .
Cu1 Cu2 P2 C25 -103.4(2) . .
N28 N24 C25 S26 -1.0(6) . .
N28 N24 C25 P2 -179.2(4) . .
C35 P2 C25 N24 -58.3(5) . .
C41 P2 C25 N24 49.5(6) . .
Cu2 P2 C25 N24 177.0(4) . .
C35 P2 C25 S26 123.7(3) . .
C41 P2 C25 S26 -128.6(3) . .
Cu2 P2 C25 S26 -1.1(4) . .
N24 C25 S26 C27 0.6(5) . .
P2 C25 S26 C27 178.9(3) . .
C25 S26 C27 N28 -0.1(5) . .
C25 S26 C27 C29 -179.9(5) . .
C29 C27 N28 N24 179.4(5) . .
S26 C27 N28 N24 -0.4(7) . .
C25 N24 N28 C27 0.9(7) . .
N28 C27 C29 C34 170.2(7) . .
S26 C27 C29 C34 -10.0(9) . .
N28 C27 C29 C30 -8.6(9) . .
S26 C27 C29 C30 171.1(5) . .
C34 C29 C30 C31 -1.2(10) . .
C27 C29 C30 C31 177.7(6) . .
C29 C30 C31 C32 -0.2(10) . .
C30 C31 C32 C33 2.1(12) . .
C31 C32 C33 C34 -2.5(13) . .
C30 C29 C34 C33 0.7(12) . .
C27 C29 C34 C33 -178.2(7) . .
C32 C33 C34 C29 1.1(13) . .
C41 P2 C35 C36 -113.3(5) . .
C25 P2 C35 C36 -6.5(5) . .
Cu2 P2 C35 C36 117.7(5) . .
C41 P2 C35 C40 70.3(5) . .
C25 P2 C35 C40 177.0(4) . .
Cu2 P2 C35 C40 -58.8(5) . .
C40 C35 C36 C37 -1.7(9) . .
P2 C35 C36 C37 -178.0(5) . .
C35 C36 C37 C38 -0.5(10) . .
C36 C37 C38 C39 1.7(10) . .
C37 C38 C39 C40 -0.6(10) . .
C38 C39 C40 C35 -1.6(9) . .
C36 C35 C40 C39 2.7(9) . .
P2 C35 C40 C39 179.4(5) . .
C35 P2 C41 C42 -146.9(5) . .
C25 P2 C41 C42 105.7(5) . .
Cu2 P2 C41 C42 -19.5(5) . .
C35 P2 C41 C46 32.5(6) . .
C25 P2 C41 C46 -74.9(6) . .
Cu2 P2 C41 C46 159.9(5) . .
C46 C41 C42 C43 2.6(10) . .
P2 C41 C42 C43 -178.0(5) . .
C41 C42 C43 C44 -1.4(11) . .
C42 C43 C44 C45 -0.2(13) . .
C43 C44 C45 C46 0.7(13) . .
C42 C41 C46 C45 -2.1(10) . .
P2 C41 C46 C45 178.4(6) . .
C44 C45 C46 C41 0.5(12) . .
