#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179471 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/68/4336832.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_4336832
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         'C64 H52 Cu2 I2 N8 P4'
_chemical_formula_sum            'C64 H52 Cu2 I2 N8 P4'
_chemical_formula_weight         1437.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.753(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3527(3)
_cell_length_b                   21.4546(5)
_cell_length_c                   24.9436(6)
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     6019.9(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius APEXII'
_diffrn_measurement_method       'rotation in phi and omega, 0.5 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26106
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.92320
_exptl_absorpt_correction_T_min  0.82949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Platon, cf. Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0531
_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)+(0.0274P)²+37.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                5813
_reflns_number_total             6863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4019162_si_002_6.cif
_cod_data_source_block           sb381_m_compound_8a-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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_group
I1 I 0.32634(3) 0.277985(17) 0.711943(13) 0.04276(11) Uani 1 1 d . .
Cu1 Cu 0.54549(5) 0.30072(3) 0.69296(2) 0.03284(14) Uani 0.95 1 d P 1
Cu1' Cu 0.5331(9) 0.3261(5) 0.7143(5) 0.028(2) Uiso 0.05 1 d P 2
P1 P 0.58431(10) 0.39651(6) 0.65958(5) 0.0363(3) Uani 1 1 d . .
P2 P 0.60993(10) 0.23566(5) 0.63101(5) 0.0337(3) Uani 1 1 d . .
C1 C 0.6854(4) 0.3833(2) 0.60940(19) 0.0364(10) Uani 1 1 d . .
N2 N 0.7741(4) 0.42044(18) 0.60082(18) 0.0471(10) Uani 1 1 d . .
N3 N 0.8284(4) 0.3927(2) 0.56146(19) 0.0499(11) Uani 1 1 d . .
N4 N 0.7763(4) 0.34083(19) 0.54582(16) 0.0425(9) Uani 1 1 d . .
N5 N 0.6870(3) 0.33364(17) 0.57590(15) 0.0364(8) Uani 1 1 d . .
C6 C 0.6120(4) 0.2778(2) 0.56539(19) 0.0374(10) Uani 1 1 d . .
H6 H 0.6531 0.2499 0.5417 0.045 Uiso 1 1 calc R .
C7 C 0.4928(4) 0.2943(2) 0.53378(18) 0.0429(11) Uani 1 1 d D .
C8 C 0.3928(6) 0.3099(5) 0.5562(3) 0.055(2) Uiso 0.657(8) 1 d PD 1
H8 H 0.3950 0.3084 0.5943 0.066 Uiso 0.657(8) 1 calc PR 1
C9 C 0.2882(6) 0.3278(5) 0.5242(3) 0.057(2) Uiso 0.657(8) 1 d PD 1
H9 H 0.2214 0.3412 0.5403 0.068 Uiso 0.657(8) 1 calc PR 1
C10 C 0.2830(7) 0.3259(5) 0.4683(3) 0.059(2) Uiso 0.657(8) 1 d PD 1
H10 H 0.2126 0.3387 0.4461 0.071 Uiso 0.657(8) 1 calc PR 1
C11 C 0.3795(7) 0.3055(6) 0.4448(3) 0.079(3) Uiso 0.657(8) 1 d PD 1
H11 H 0.3737 0.3017 0.4066 0.095 Uiso 0.657(8) 1 calc PR 1
C12 C 0.4853(7) 0.2905(5) 0.4773(3) 0.064(2) Uiso 0.657(8) 1 d PD 1
H12 H 0.5525 0.2777 0.4612 0.077 Uiso 0.657(8) 1 calc PR 1
C8' C 0.4871(10) 0.3286(8) 0.4868(5) 0.055(2) Uiso 0.343(8) 1 d PD 2
H8' H 0.5573 0.3391 0.4720 0.066 Uiso 0.343(8) 1 calc PR 2
C9' C 0.3762(10) 0.3474(8) 0.4614(5) 0.057(2) Uiso 0.343(8) 1 d PD 2
H9' H 0.3678 0.3627 0.4254 0.068 Uiso 0.343(8) 1 calc PR 2
C10' C 0.2777(10) 0.3437(8) 0.4887(7) 0.059(2) Uiso 0.343(8) 1 d PD 2
H10' H 0.2060 0.3640 0.4743 0.071 Uiso 0.343(8) 1 calc PR 2
C11' C 0.2828(10) 0.3106(11) 0.5369(7) 0.079(3) Uiso 0.343(8) 1 d PD 2
H11' H 0.2132 0.3034 0.5533 0.095 Uiso 0.343(8) 1 calc PR 2
C12' C 0.3931(9) 0.2885(10) 0.5605(6) 0.064(2) Uiso 0.343(8) 1 d PD 2
H12' H 0.4004 0.2692 0.5951 0.077 Uiso 0.343(8) 1 calc PR 2
C13 C 0.6711(5) 0.4531(2) 0.7032(2) 0.0445(11) Uani 1 1 d . .
C14 C 0.6276(7) 0.5117(3) 0.7110(3) 0.084(2) Uani 1 1 d . .
H14 H 0.5527 0.5238 0.6923 0.100 Uiso 1 1 calc R .
C15 C 0.6924(9) 0.5530(4) 0.7458(3) 0.103(3) Uani 1 1 d . .
H15 H 0.6611 0.5933 0.7508 0.124 Uiso 1 1 calc R .
C16 C 0.7980(7) 0.5374(4) 0.7727(3) 0.081(2) Uani 1 1 d . .
H16 H 0.8415 0.5667 0.7961 0.097 Uiso 1 1 calc R .
C17 C 0.8440(6) 0.4790(3) 0.7665(2) 0.0666(18) Uani 1 1 d . .
H17 H 0.9192 0.4677 0.7855 0.080 Uiso 1 1 calc R .
C18 C 0.7787(5) 0.4367(3) 0.7321(2) 0.0570(14) Uani 1 1 d . .
H18 H 0.8089 0.3958 0.7285 0.068 Uiso 1 1 calc R .
C19 C 0.4692(4) 0.4430(2) 0.6200(2) 0.0407(11) Uani 1 1 d . .
C20 C 0.4964(6) 0.4846(3) 0.5811(3) 0.0648(17) Uani 1 1 d . .
H20 H 0.5764 0.4907 0.5749 0.078 Uiso 1 1 calc R .
C21 C 0.4040(7) 0.5175(3) 0.5512(3) 0.085(2) Uani 1 1 d . .
H21 H 0.4218 0.5461 0.5243 0.102 Uiso 1 1 calc R .
C22 C 0.2886(6) 0.5097(3) 0.5596(2) 0.0647(17) Uani 1 1 d . .
H22 H 0.2265 0.5309 0.5375 0.078 Uiso 1 1 calc R .
C23 C 0.2633(5) 0.4714(3) 0.6000(2) 0.0581(15) Uani 1 1 d . .
H23 H 0.1838 0.4679 0.6077 0.070 Uiso 1 1 calc R .
C24 C 0.3531(5) 0.4374(3) 0.6299(2) 0.0529(13) Uani 1 1 d . .
H24 H 0.3344 0.4101 0.6575 0.063 Uiso 1 1 calc R .
C25 C 0.7677(4) 0.2149(2) 0.64475(19) 0.0384(10) Uani 1 1 d . .
C26 C 0.8479(4) 0.2596(3) 0.6679(2) 0.0481(12) Uani 1 1 d . .
H26 H 0.8199 0.3001 0.6752 0.058 Uiso 1 1 calc R .
C27 C 0.9669(5) 0.2462(3) 0.6806(3) 0.0593(15) Uani 1 1 d . .
H27 H 1.0208 0.2775 0.6954 0.071 Uiso 1 1 calc R .
C28 C 1.0071(5) 0.1882(3) 0.6718(4) 0.084(2) Uani 1 1 d . .
H28 H 1.0886 0.1782 0.6817 0.100 Uiso 1 1 calc R .
C29 C 0.9297(6) 0.1440(3) 0.6485(4) 0.089(3) Uani 1 1 d . .
H29 H 0.9584 0.1036 0.6417 0.106 Uiso 1 1 calc R .
C30 C 0.8102(5) 0.1572(3) 0.6348(3) 0.0567(15) Uani 1 1 d . .
H30 H 0.7578 0.1260 0.6184 0.068 Uiso 1 1 calc R .
C31 C 0.5351(4) 0.1633(2) 0.60786(19) 0.0362(10) Uani 1 1 d . .
C32 C 0.4697(4) 0.1325(2) 0.6434(2) 0.0435(11) Uani 1 1 d . .
H32 H 0.4606 0.1509 0.6773 0.052 Uiso 1 1 calc R .
C33 C 0.4177(5) 0.0748(3) 0.6292(2) 0.0569(15) Uani 1 1 d . .
H33 H 0.3735 0.0536 0.6534 0.068 Uiso 1 1 calc R .
C34 C 0.4310(5) 0.0492(2) 0.5802(3) 0.0554(14) Uani 1 1 d . .
H34 H 0.3983 0.0092 0.5712 0.066 Uiso 1 1 calc R .
C35 C 0.4900(5) 0.0796(2) 0.5442(2) 0.0510(13) Uani 1 1 d . .
H35 H 0.4943 0.0620 0.5096 0.061 Uiso 1 1 calc R .
C36 C 0.5437(4) 0.1364(2) 0.5579(2) 0.0451(12) Uani 1 1 d . .
H36 H 0.5868 0.1570 0.5330 0.054 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'
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' 47.2(5) 2_656 .
Cu1' I1 Cu1 62.0(3) 2_656 .
Cu1' I1 Cu1 17.3(3) . .
Cu1' I1 Cu1 17.2(3) 2_656 2_656
Cu1' I1 Cu1 61.0(3) . 2_656
Cu1 I1 Cu1 73.15(2) . 2_656
P2 Cu1 P1 102.07(5) . .
P2 Cu1 I1 113.93(4) . .
P1 Cu1 I1 117.69(4) . .
P2 Cu1 I1 107.84(4) . 2_656
P1 Cu1 I1 112.44(4) . 2_656
I1 Cu1 I1 102.82(2) . 2_656
Cu1' Cu1' P1 135.8(3) 2_656 .
Cu1' Cu1' I1 68.1(5) 2_656 2_656
P1 Cu1' I1 123.7(4) . 2_656
Cu1' Cu1' I1 64.6(5) 2_656 .
P1 Cu1' I1 126.2(5) . .
I1 Cu1' I1 110.1(4) 2_656 .
Cu1' Cu1' P2 140.6(2) 2_656 .
P1 Cu1' P2 83.6(4) . .
I1 Cu1' P2 91.5(4) 2_656 .
I1 Cu1' P2 94.2(4) . .
C19 P1 C13 104.4(2) . .
C19 P1 C1 100.6(2) . .
C13 P1 C1 99.9(2) . .
C19 P1 Cu1' 119.2(3) . .
C13 P1 Cu1' 104.9(4) . .
C1 P1 Cu1' 124.7(4) . .
C19 P1 Cu1 122.01(17) . .
C13 P1 Cu1 119.73(18) . .
C1 P1 Cu1 106.24(15) . .
Cu1' P1 Cu1 20.2(3) . .
C31 P2 C25 104.7(2) . .
C31 P2 C6 101.2(2) . .
C25 P2 C6 98.9(2) . .
C31 P2 Cu1 123.92(16) . .
C25 P2 Cu1 114.71(16) . .
C6 P2 Cu1 109.89(16) . .
C31 P2 Cu1' 126.3(3) . .
C25 P2 Cu1' 112.9(3) . .
C6 P2 Cu1' 109.0(3) . .
Cu1 P2 Cu1' 2.4(2) . .
N2 C1 N5 107.4(4) . .
N2 C1 P1 125.3(4) . .
N5 C1 P1 127.2(3) . .
C1 N2 N3 106.3(4) . .
N4 N3 N2 111.0(4) . .
N3 N4 N5 106.1(4) . .
N4 N5 C1 109.1(4) . .
N4 N5 C6 117.0(4) . .
C1 N5 C6 133.9(4) . .
N5 C6 C7 111.0(4) . .
N5 C6 P2 108.2(3) . .
C7 C6 P2 116.9(3) . .
N5 C6 H6 106.7 . .
C7 C6 H6 106.7 . .
P2 C6 H6 106.7 . .
C8 C7 C8' 105.6(6) . .
C8 C7 C12' 19.6(9) . .
C8' C7 C12' 120.4(7) . .
C8 C7 C12 118.8(5) . .
C8' C7 C12 35.5(7) . .
C12' C7 C12 122.1(8) . .
C8 C7 C6 125.1(5) . .
C8' C7 C6 120.3(6) . .
C12' C7 C6 117.2(6) . .
C12 C7 C6 116.0(5) . .
C7 C8 C9 121.5(6) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C10 C9 C8 119.0(6) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C11 C10 C9 120.5(6) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.7(7) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C7 120.2(6) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C7 C8' C9' 118.5(7) . .
C7 C8' H8' 120.7 . .
C9' C8' H8' 120.7 . .
C10' C9' C8' 120.0(8) . .
C10' C9' H9' 120.0 . .
C8' C9' H9' 120.0 . .
C9' C10' C11' 120.8(8) . .
C9' C10' H10' 119.6 . .
C11' C10' H10' 119.6 . .
C10' C11' C12' 118.0(8) . .
C10' C11' H11' 121.0 . .
C12' C11' H11' 121.0 . .
C11' C12' C7 120.6(8) . .
C11' C12' H12' 119.7 . .
C7 C12' H12' 119.7 . .
C14 C13 C18 118.0(5) . .
C14 C13 P1 121.1(5) . .
C18 C13 P1 120.7(4) . .
C13 C14 C15 120.3(7) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 121.3(7) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 120.2(6) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 119.0(7) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C13 C18 C17 121.1(6) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C24 C19 C20 119.3(5) . .
C24 C19 P1 119.3(4) . .
C20 C19 P1 121.4(4) . .
C19 C20 C21 118.7(6) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C22 C21 C20 121.6(6) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C23 C22 C21 119.4(6) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 120.2(6) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C19 C24 C23 120.7(5) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C30 C25 C26 118.3(5) . .
C30 C25 P2 123.2(4) . .
C26 C25 P2 118.5(4) . .
C27 C26 C25 121.1(5) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C28 C27 C26 119.8(5) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 119.6(6) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C30 121.1(6) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C25 C30 C29 120.0(5) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C36 C31 C32 118.7(4) . .
C36 C31 P2 123.5(3) . .
C32 C31 P2 117.8(4) . .
C33 C32 C31 120.1(5) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 119.3(5) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C35 C34 C33 121.5(5) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C34 C35 C36 119.9(5) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.4(5) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1' 2.491(10) 2_656
I1 Cu1' 2.558(10) .
I1 Cu1 2.6401(6) .
I1 Cu1 2.6554(7) 2_656
Cu1 P2 2.2752(14) .
Cu1 P1 2.2825(13) .
Cu1 I1 2.6554(7) 2_656
Cu1' Cu1' 2.02(2) 2_656
Cu1' P1 2.167(11) .
Cu1' I1 2.491(10) 2_656
Cu1' P2 3.055(13) .
P1 C19 1.824(5) .
P1 C13 1.827(5) .
P1 C1 1.830(5) .
P2 C31 1.824(4) .
P2 C25 1.833(5) .
P2 C6 1.873(5) .
C1 N2 1.324(6) .
C1 N5 1.356(6) .
N2 N3 1.365(6) .
N3 N4 1.295(6) .
N4 N5 1.349(5) .
N5 C6 1.472(6) .
C6 C7 1.513(6) .
C6 H6 1.0000 .
C7 C8 1.372(6) .
C7 C8' 1.379(7) .
C7 C12' 1.394(7) .
C7 C12 1.401(6) .
C8 C9 1.392(6) .
C8 H8 0.9500 .
C9 C10 1.386(6) .
C9 H9 0.9500 .
C10 C11 1.382(7) .
C10 H10 0.9500 .
C11 C12 1.394(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C8' C9' 1.390(7) .
C8' H8' 0.9500 .
C9' C10' 1.387(7) .
C9' H9' 0.9500 .
C10' C11' 1.390(7) .
C10' H10' 0.9500 .
C11' C12' 1.393(7) .
C11' H11' 0.9500 .
C12' H12' 0.9500 .
C13 C14 1.373(8) .
C13 C18 1.378(8) .
C14 C15 1.382(10) .
C14 H14 0.9500 .
C15 C16 1.334(11) .
C15 H15 0.9500 .
C16 C17 1.372(10) .
C16 H16 0.9500 .
C17 C18 1.393(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.378(7) .
C19 C20 1.384(7) .
C20 C21 1.395(9) .
C20 H20 0.9500 .
C21 C22 1.365(10) .
C21 H21 0.9500 .
C22 C23 1.360(8) .
C22 H22 0.9500 .
C23 C24 1.386(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.364(7) .
C25 C26 1.394(7) .
C26 C27 1.376(7) .
C26 H26 0.9500 .
C27 C28 1.353(9) .
C27 H27 0.9500 .
C28 C29 1.367(9) .
C28 H28 0.9500 .
C29 C30 1.382(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.389(7) .
C31 C32 1.397(6) .
C32 C33 1.396(7) .
C32 H32 0.9500 .
C33 C34 1.367(8) .
C33 H33 0.9500 .
C34 C35 1.358(8) .
C34 H34 0.9500 .
C35 C36 1.384(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1' I1 Cu1 P2 152.2(3) 2_656 .
Cu1' I1 Cu1 P2 -179.1(8) . .
Cu1 I1 Cu1 P2 137.92(4) 2_656 .
Cu1' I1 Cu1 P1 -88.4(3) 2_656 .
Cu1' I1 Cu1 P1 -59.7(8) . .
Cu1 I1 Cu1 P1 -102.65(4) 2_656 .
Cu1' I1 Cu1 I1 35.8(3) 2_656 2_656
Cu1' I1 Cu1 I1 64.5(8) . 2_656
Cu1 I1 Cu1 I1 21.51(3) 2_656 2_656
Cu1 I1 Cu1' Cu1' -144.7(9) . 2_656
Cu1 I1 Cu1' Cu1' -13.0(3) 2_656 2_656
Cu1' I1 Cu1' P1 -129.5(6) 2_656 .
Cu1 I1 Cu1' P1 85.7(10) . .
Cu1 I1 Cu1' P1 -142.5(8) 2_656 .
Cu1' I1 Cu1' I1 52.2(6) 2_656 2_656
Cu1 I1 Cu1' I1 -92.5(9) . 2_656
Cu1 I1 Cu1' I1 39.2(3) 2_656 2_656
Cu1' I1 Cu1' P2 145.3(4) 2_656 .
Cu1 I1 Cu1' P2 0.6(5) . .
Cu1 I1 Cu1' P2 132.4(3) 2_656 .
Cu1' Cu1' P1 C19 -70.9(12) 2_656 .
I1 Cu1' P1 C19 -163.4(4) 2_656 .
I1 Cu1' P1 C19 18.5(8) . .
P2 Cu1' P1 C19 109.1(3) . .
Cu1' Cu1' P1 C13 45.4(12) 2_656 .
I1 Cu1' P1 C13 -47.2(7) 2_656 .
I1 Cu1' P1 C13 134.8(6) . .
P2 Cu1' P1 C13 -134.7(2) . .
Cu1' Cu1' P1 C1 159.0(10) 2_656 .
I1 Cu1' P1 C1 66.5(7) 2_656 .
I1 Cu1' P1 C1 -111.5(6) . .
P2 Cu1' P1 C1 -21.0(4) . .
Cu1' Cu1' P1 Cu1 -174.7(18) 2_656 .
I1 Cu1' P1 Cu1 92.8(10) 2_656 .
I1 Cu1' P1 Cu1 -85.2(9) . .
P2 Cu1' P1 Cu1 5.3(6) . .
P2 Cu1 P1 C19 99.01(19) . .
I1 Cu1 P1 C19 -26.5(2) . .
I1 Cu1 P1 C19 -145.69(19) 2_656 .
P2 Cu1 P1 C13 -127.03(19) . .
I1 Cu1 P1 C13 107.47(19) . .
I1 Cu1 P1 C13 -11.7(2) 2_656 .
P2 Cu1 P1 C1 -15.09(17) . .
I1 Cu1 P1 C1 -140.59(16) . .
I1 Cu1 P1 C1 100.21(16) 2_656 .
P2 Cu1 P1 Cu1' -172.8(8) . .
I1 Cu1 P1 Cu1' 61.7(8) . .
I1 Cu1 P1 Cu1' -57.5(8) 2_656 .
P1 Cu1 P2 C31 -141.83(18) . .
I1 Cu1 P2 C31 -13.89(19) . .
I1 Cu1 P2 C31 99.55(18) 2_656 .
P1 Cu1 P2 C25 87.94(17) . .
I1 Cu1 P2 C25 -144.12(17) . .
I1 Cu1 P2 C25 -30.67(17) 2_656 .
P1 Cu1 P2 C6 -22.35(16) . .
I1 Cu1 P2 C6 105.59(15) . .
I1 Cu1 P2 C6 -140.96(15) 2_656 .
P1 Cu1 P2 Cu1' 47(5) . .
I1 Cu1 P2 Cu1' 175(5) . .
I1 Cu1 P2 Cu1' -72(5) 2_656 .
Cu1' Cu1' P2 C31 40.2(13) 2_656 .
P1 Cu1' P2 C31 -139.8(3) . .
I1 Cu1' P2 C31 96.4(3) 2_656 .
I1 Cu1' P2 C31 -13.9(4) . .
Cu1' Cu1' P2 C25 -90.5(12) 2_656 .
P1 Cu1' P2 C25 89.5(3) . .
I1 Cu1' P2 C25 -34.2(4) 2_656 .
I1 Cu1' P2 C25 -144.5(3) . .
Cu1' Cu1' P2 C6 160.7(11) 2_656 .
P1 Cu1' P2 C6 -19.3(4) . .
I1 Cu1' P2 C6 -143.0(2) 2_656 .
I1 Cu1' P2 C6 106.7(3) . .
Cu1' Cu1' P2 Cu1 49(4) 2_656 .
P1 Cu1' P2 Cu1 -131(5) . .
I1 Cu1' P2 Cu1 105(5) 2_656 .
I1 Cu1' P2 Cu1 -5(5) . .
C19 P1 C1 N2 88.7(5) . .
C13 P1 C1 N2 -18.1(5) . .
Cu1' P1 C1 N2 -134.1(5) . .
Cu1 P1 C1 N2 -143.2(4) . .
C19 P1 C1 N5 -93.9(4) . .
C13 P1 C1 N5 159.3(4) . .
Cu1' P1 C1 N5 43.3(6) . .
Cu1 P1 C1 N5 34.1(4) . .
N5 C1 N2 N3 0.4(5) . .
P1 C1 N2 N3 178.2(4) . .
C1 N2 N3 N4 0.3(6) . .
N2 N3 N4 N5 -0.9(6) . .
N3 N4 N5 C1 1.2(5) . .
N3 N4 N5 C6 179.3(4) . .
N2 C1 N5 N4 -1.0(5) . .
P1 C1 N5 N4 -178.8(3) . .
N2 C1 N5 C6 -178.7(5) . .
P1 C1 N5 C6 3.6(8) . .
N4 N5 C6 C7 -104.4(5) . .
C1 N5 C6 C7 73.1(6) . .
N4 N5 C6 P2 126.1(4) . .
C1 N5 C6 P2 -56.4(6) . .
C31 P2 C6 N5 -171.1(3) . .
C25 P2 C6 N5 -64.1(3) . .
Cu1 P2 C6 N5 56.4(3) . .
Cu1' P2 C6 N5 54.0(4) . .
C31 P2 C6 C7 62.8(4) . .
C25 P2 C6 C7 169.8(4) . .
Cu1 P2 C6 C7 -69.8(4) . .
Cu1' P2 C6 C7 -72.2(4) . .
N5 C6 C7 C8 -91.0(7) . .
P2 C6 C7 C8 33.7(8) . .
N5 C6 C7 C8' 51.4(11) . .
P2 C6 C7 C8' 176.1(9) . .
N5 C6 C7 C12' -112.0(11) . .
P2 C6 C7 C12' 12.7(12) . .
N5 C6 C7 C12 91.6(7) . .
P2 C6 C7 C12 -143.7(6) . .
C8' C7 C8 C9 29.5(12) . .
C12' C7 C8 C9 -112(3) . .
C12 C7 C8 C9 -6.3(12) . .
C6 C7 C8 C9 176.3(7) . .
C7 C8 C9 C10 4.2(14) . .
C8 C9 C10 C11 1.1(15) . .
C9 C10 C11 C12 -4.1(17) . .
C10 C11 C12 C7 2.0(16) . .
C8 C7 C12 C11 3.2(13) . .
C8' C7 C12 C11 -72.9(12) . .
C12' C7 C12 C11 25.7(16) . .
C6 C7 C12 C11 -179.2(8) . .
C8 C7 C8' C9' -25.7(18) . .
C12' C7 C8' C9' -12(2) . .
C12 C7 C8' C9' 92.3(18) . .
C6 C7 C8' C9' -174.5(12) . .
C7 C8' C9' C10' 14(3) . .
C8' C9' C10' C11' -12(3) . .
C9' C10' C11' C12' 8(3) . .
C10' C11' C12' C7 -6(3) . .
C8 C7 C12' C11' 52(2) . .
C8' C7 C12' C11' 8(3) . .
C12 C7 C12' C11' -34(2) . .
C6 C7 C12' C11' 171.2(16) . .
C19 P1 C13 C14 16.1(6) . .
C1 P1 C13 C14 119.8(6) . .
Cu1' P1 C13 C14 -110.1(6) . .
Cu1 P1 C13 C14 -124.9(5) . .
C19 P1 C13 C18 -168.3(4) . .
C1 P1 C13 C18 -64.6(5) . .
Cu1' P1 C13 C18 65.5(6) . .
Cu1 P1 C13 C18 50.7(5) . .
C18 C13 C14 C15 1.6(11) . .
P1 C13 C14 C15 177.4(7) . .
C13 C14 C15 C16 0.0(14) . .
C14 C15 C16 C17 -0.8(14) . .
C15 C16 C17 C18 -0.1(11) . .
C14 C13 C18 C17 -2.6(9) . .
P1 C13 C18 C17 -178.3(4) . .
C16 C17 C18 C13 1.8(9) . .
C13 P1 C19 C24 -109.5(5) . .
C1 P1 C19 C24 147.3(4) . .
Cu1' P1 C19 C24 7.1(6) . .
Cu1 P1 C19 C24 30.3(5) . .
C13 P1 C19 C20 69.2(5) . .
C1 P1 C19 C20 -34.1(5) . .
Cu1' P1 C19 C20 -174.3(6) . .
Cu1 P1 C19 C20 -151.0(4) . .
C24 C19 C20 C21 -3.1(9) . .
P1 C19 C20 C21 178.2(5) . .
C19 C20 C21 C22 0.3(11) . .
C20 C21 C22 C23 3.4(11) . .
C21 C22 C23 C24 -4.2(10) . .
C20 C19 C24 C23 2.3(9) . .
P1 C19 C24 C23 -179.0(4) . .
C22 C23 C24 C19 1.4(9) . .
C31 P2 C25 C30 3.8(5) . .
C6 P2 C25 C30 -100.3(5) . .
Cu1 P2 C25 C30 142.9(4) . .
Cu1' P2 C25 C30 144.6(5) . .
C31 P2 C25 C26 -174.3(4) . .
C6 P2 C25 C26 81.5(4) . .
Cu1 P2 C25 C26 -35.2(4) . .
Cu1' P2 C25 C26 -33.5(5) . .
C30 C25 C26 C27 0.0(8) . .
P2 C25 C26 C27 178.2(5) . .
C25 C26 C27 C28 -1.8(10) . .
C26 C27 C28 C29 2.4(12) . .
C27 C28 C29 C30 -1.3(14) . .
C26 C25 C30 C29 1.2(9) . .
P2 C25 C30 C29 -177.0(6) . .
C28 C29 C30 C25 -0.5(12) . .
C25 P2 C31 C36 -71.3(5) . .
C6 P2 C31 C36 31.1(5) . .
Cu1 P2 C31 C36 154.5(4) . .
Cu1' P2 C31 C36 155.0(4) . .
C25 P2 C31 C32 106.1(4) . .
C6 P2 C31 C32 -151.5(4) . .
Cu1 P2 C31 C32 -28.1(4) . .
Cu1' P2 C31 C32 -27.6(5) . .
C36 C31 C32 C33 2.1(7) . .
P2 C31 C32 C33 -175.5(4) . .
C31 C32 C33 C34 -0.4(8) . .
C32 C33 C34 C35 -2.5(9) . .
C33 C34 C35 C36 3.5(9) . .
C34 C35 C36 C31 -1.7(8) . .
C32 C31 C36 C35 -1.0(8) . .
P2 C31 C36 C35 176.4(4) . .
