#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:48:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178535 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/41/4064158.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_4064158
loop_
_publ_author_name
'Zink, Daniel M.'
'Grab, Tobias'
'Baumann, Thomas'
'Nieger, Martin'
'Barnes, Ericka C.'
'Klopper, Wim'
'Bräse, Stefan'
_publ_section_title
;
 Experimental and Theoretical Study of Novel Luminescent Di-, Tri-, and
 Tetranuclear Copper Triazole Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3275
_journal_paper_doi               10.1021/om1011648
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C52 H40 Cu4 I4 N6 P2, C4 H10 O'
_chemical_formula_sum            'C56 H50 Cu4 I4 N6 O P2'
_chemical_formula_weight         1646.72
_chemical_name_systematic
; 
 Bis[mu-[4-(diphenylphosphino)-1,5-diphenyl-1H-1,2,3-triazole)-3N,P]di-mu-
 iododi-mu4-iodotetracopper(I)  
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.98(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.312(3)
_cell_length_b                   9.928(1)
_cell_length_c                   25.220(3)
_cell_measurement_reflns_used    127
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     5756.4(12)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35230
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_T_max  0.7245
_exptl_absorpt_correction_T_min  0.3943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.969
_refine_diff_density_min         -2.873
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0569
_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)+(0.0921P)²+16.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                5420
_reflns_number_total             6576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1011648_si_002.cif
_cod_data_source_block           sb236_c
_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_cell_volume        5756.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4064158
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
I1 I 0.704085(15) 0.08632(4) 0.521210(16) 0.03166(13) Uani 1 1 d .
I2 I 0.629702(17) 0.29506(4) 0.366875(16) 0.03695(13) Uani 1 1 d .
Cu1 Cu 0.76404(3) 0.27888(7) 0.58245(3) 0.03421(18) Uani 1 1 d .
Cu2 Cu 0.67789(4) 0.32557(8) 0.47450(3) 0.03733(19) Uani 1 1 d .
P1 P 0.73100(6) 0.46443(15) 0.60907(6) 0.0270(3) Uani 1 1 d .
N1 N 0.64565(19) 0.4757(4) 0.50715(18) 0.0252(9) Uani 1 1 d .
N2 N 0.59833(19) 0.5380(5) 0.47557(19) 0.0295(10) Uani 1 1 d .
N3 N 0.58707(19) 0.6335(5) 0.50907(19) 0.0262(9) Uani 1 1 d .
C4 C 0.6263(2) 0.6313(6) 0.5610(2) 0.0290(11) Uani 1 1 d .
C5 C 0.6646(2) 0.5309(6) 0.5596(2) 0.0268(10) Uani 1 1 d .
C6 C 0.5422(3) 0.7306(6) 0.4844(2) 0.0325(12) Uani 1 1 d .
C7 C 0.5571(3) 0.8454(6) 0.4620(3) 0.0369(13) Uani 1 1 d .
H7 H 0.5962 0.8613 0.4637 0.044 Uiso 1 1 calc R
C8 C 0.5138(4) 0.9370(7) 0.4369(3) 0.0545(19) Uani 1 1 d .
H8 H 0.5233 1.0174 0.4214 0.065 Uiso 1 1 calc R
C9 C 0.4575(4) 0.9138(9) 0.4341(3) 0.058(2) Uani 1 1 d .
H9 H 0.4283 0.9780 0.4165 0.070 Uiso 1 1 calc R
C10 C 0.4428(3) 0.7982(10) 0.4565(4) 0.062(2) Uani 1 1 d .
H10 H 0.4037 0.7826 0.4547 0.074 Uiso 1 1 calc R
C11 C 0.4861(3) 0.7043(7) 0.4819(3) 0.0429(15) Uani 1 1 d .
H11 H 0.4768 0.6234 0.4972 0.051 Uiso 1 1 calc R
C12 C 0.6196(2) 0.7182(6) 0.6063(2) 0.0311(12) Uani 1 1 d .
C13 C 0.6588(3) 0.8190(7) 0.6316(3) 0.0383(14) Uani 1 1 d .
H13 H 0.6911 0.8371 0.6193 0.046 Uiso 1 1 calc R
C14 C 0.6509(3) 0.8936(7) 0.6752(3) 0.0455(16) Uani 1 1 d .
H14 H 0.6778 0.9628 0.6924 0.055 Uiso 1 1 calc R
C15 C 0.6055(3) 0.8686(8) 0.6932(3) 0.0523(18) Uani 1 1 d .
H15 H 0.6010 0.9194 0.7235 0.063 Uiso 1 1 calc R
C16 C 0.5648(3) 0.7686(9) 0.6678(3) 0.0554(19) Uani 1 1 d .
H16 H 0.5323 0.7527 0.6800 0.066 Uiso 1 1 calc R
C17 C 0.5726(3) 0.6944(8) 0.6252(3) 0.0463(16) Uani 1 1 d .
H17 H 0.5455 0.6255 0.6081 0.056 Uiso 1 1 calc R
C18 C 0.7833(2) 0.5997(6) 0.6168(2) 0.0285(11) Uani 1 1 d .
C19 C 0.7741(3) 0.7098(6) 0.5813(2) 0.0313(12) Uani 1 1 d .
H19 H 0.7378 0.7210 0.5525 0.038 Uiso 1 1 calc R
C20 C 0.8181(3) 0.8033(6) 0.5880(3) 0.0350(13) Uani 1 1 d .
H20 H 0.8109 0.8804 0.5644 0.042 Uiso 1 1 calc R
C21 C 0.8714(3) 0.7873(6) 0.6277(3) 0.0370(13) Uani 1 1 d .
H21 H 0.9015 0.8510 0.6309 0.044 Uiso 1 1 calc R
C22 C 0.8811(3) 0.6772(6) 0.6631(3) 0.0350(13) Uani 1 1 d .
H22 H 0.9176 0.6672 0.6918 0.042 Uiso 1 1 calc R
C23 C 0.8380(3) 0.5811(6) 0.6572(2) 0.0313(12) Uani 1 1 d .
H23 H 0.8456 0.5033 0.6804 0.038 Uiso 1 1 calc R
C24 C 0.7149(2) 0.4591(6) 0.6742(2) 0.0302(12) Uani 1 1 d .
C25 C 0.7226(3) 0.5682(7) 0.7103(2) 0.0375(13) Uani 1 1 d .
H25 H 0.7387 0.6495 0.7020 0.045 Uiso 1 1 calc R
C26 C 0.7069(3) 0.5599(8) 0.7579(3) 0.0466(17) Uani 1 1 d .
H26 H 0.7123 0.6357 0.7821 0.056 Uiso 1 1 calc R
C27 C 0.6843(3) 0.4458(10) 0.7708(3) 0.060(2) Uani 1 1 d .
H27 H 0.6731 0.4417 0.8035 0.072 Uiso 1 1 calc R
C28 C 0.6772(4) 0.3335(9) 0.7360(3) 0.060(2) Uani 1 1 d .
H28 H 0.6620 0.2520 0.7453 0.071 Uiso 1 1 calc R
C29 C 0.6925(3) 0.3419(8) 0.6875(3) 0.0448(15) Uani 1 1 d .
H29 H 0.6873 0.2660 0.6635 0.054 Uiso 1 1 calc R
O1E O 1.0000 0.8467(11) 0.7500 0.075(2) Uani 1 2 d S
C1E C 0.9808(3) 0.9194(9) 0.7844(4) 0.059(2) Uani 1 1 d .
H1E1 H 0.9449 0.9670 0.7622 0.070 Uiso 1 1 calc R
H1E2 H 1.0103 0.9882 0.8027 0.070 Uiso 1 1 calc R
C2E C 0.9688(4) 0.8416(13) 0.8261(4) 0.076(3) Uani 1 1 d .
H2E1 H 0.9550 0.9006 0.8502 0.114 Uiso 1 1 calc R
H2E2 H 1.0043 0.7955 0.8487 0.114 Uiso 1 1 calc R
H2E3 H 0.9388 0.7748 0.8083 0.114 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'
O O 0.0106 0.0060 '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 66.95(3) . .
Cu1 I1 Cu2 53.88(2) . 7_656
Cu2 I1 Cu2 80.84(3) . 7_656
Cu1 I1 Cu1 86.59(3) . 7_656
Cu2 I1 Cu1 49.83(2) . 7_656
Cu2 I1 Cu1 55.03(2) 7_656 7_656
Cu1 I2 Cu2 58.61(3) 7_656 .
P1 Cu1 Cu2 147.11(5) . 7_656
P1 Cu1 I2 119.45(5) . 7_656
Cu2 Cu1 I2 60.94(3) 7_656 7_656
P1 Cu1 I1 127.58(5) . .
Cu2 Cu1 I1 70.71(3) 7_656 .
I2 Cu1 I1 111.29(3) 7_656 .
P1 Cu1 Cu2 85.89(5) . .
Cu2 Cu1 Cu2 84.16(3) 7_656 .
I2 Cu1 Cu2 144.50(3) 7_656 .
I1 Cu1 Cu2 57.31(2) . .
P1 Cu1 I1 96.14(4) . 7_656
Cu2 Cu1 I1 52.47(2) 7_656 7_656
I2 Cu1 I1 93.05(3) 7_656 7_656
I1 Cu1 I1 93.41(3) . 7_656
Cu2 Cu1 I1 57.55(2) . 7_656
N1 Cu2 Cu1 155.38(13) . 7_656
N1 Cu2 I2 114.59(13) . .
Cu1 Cu2 I2 60.45(3) 7_656 .
N1 Cu2 I1 124.21(13) . .
Cu1 Cu2 I1 77.69(3) 7_656 .
I2 Cu2 I1 108.84(3) . .
N1 Cu2 Cu1 89.57(13) . .
Cu1 Cu2 Cu1 95.84(3) 7_656 .
I2 Cu2 Cu1 155.45(3) . .
I1 Cu2 Cu1 55.74(2) . .
N1 Cu2 I1 105.75(13) . 7_656
Cu1 Cu2 I1 55.41(3) 7_656 7_656
I2 Cu2 I1 100.05(3) . 7_656
I1 Cu2 I1 99.16(3) . 7_656
Cu1 Cu2 I1 67.42(3) . 7_656
C24 P1 C5 103.3(2) . .
C24 P1 C18 105.9(3) . .
C5 P1 C18 103.9(3) . .
C24 P1 Cu1 117.4(2) . .
C5 P1 Cu1 115.22(19) . .
C18 P1 Cu1 109.89(18) . .
N2 N1 C5 110.5(4) . .
N2 N1 Cu2 119.1(3) . .
C5 N1 Cu2 130.5(4) . .
N1 N2 N3 105.3(4) . .
C4 N3 N2 111.8(4) . .
C4 N3 C6 129.1(5) . .
N2 N3 C6 118.6(4) . .
N3 C4 C5 105.0(5) . .
N3 C4 C12 121.2(5) . .
C5 C4 C12 133.5(5) . .
N1 C5 C4 107.4(5) . .
N1 C5 P1 117.7(4) . .
C4 C5 P1 134.9(4) . .
C11 C6 C7 122.1(6) . .
C11 C6 N3 119.8(6) . .
C7 C6 N3 118.1(5) . .
C6 C7 C8 118.3(6) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
C9 C8 C7 120.9(7) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 120.5(7) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 119.2(8) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C6 C11 C10 119.0(7) . .
C6 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C17 118.8(6) . .
C13 C12 C4 122.9(5) . .
C17 C12 C4 118.2(6) . .
C12 C13 C14 119.9(6) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 120.5(7) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.8(6) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 118.9(7) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C16 C17 C12 121.1(7) . .
C16 C17 H17 119.4 . .
C12 C17 H17 119.4 . .
C19 C18 C23 119.3(5) . .
C19 C18 P1 123.7(5) . .
C23 C18 P1 116.5(4) . .
C20 C19 C18 119.7(5) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C19 121.5(6) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 119.1(6) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C21 C22 C23 120.6(6) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C18 119.5(5) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
C29 C24 C25 118.7(6) . .
C29 C24 P1 117.9(5) . .
C25 C24 P1 123.4(5) . .
C26 C25 C24 120.7(7) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C27 C26 C25 120.8(8) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 119.8(7) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C29 C28 C27 119.5(8) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C24 C29 C28 120.5(7) . .
C24 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C1E O1E C1E 114.0(11) . 2_756
O1E C1E C2E 113.1(8) . .
O1E C1E H1E1 109.0 . .
C2E C1E H1E1 109.0 . .
O1E C1E H1E2 109.0 . .
C2E C1E H1E2 109.0 . .
H1E1 C1E H1E2 107.8 . .
C1E C2E H2E1 109.5 . .
C1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5885(9) .
I1 Cu2 2.6358(9) .
I1 Cu2 2.9679(10) 7_656
I1 Cu1 3.2472(9) 7_656
I2 Cu1 2.5881(9) 7_656
I2 Cu2 2.6005(9) .
Cu1 P1 2.2001(16) .
Cu1 Cu2 2.5398(10) 7_656
Cu1 I2 2.5881(9) 7_656
Cu1 Cu2 2.8818(11) .
Cu1 I1 3.2472(9) 7_656
Cu2 N1 1.983(4) .
Cu2 Cu1 2.5398(10) 7_656
Cu2 I1 2.9679(10) 7_656
P1 C24 1.807(5) .
P1 C5 1.813(5) .
P1 C18 1.816(6) .
N1 N2 1.321(6) .
N1 C5 1.365(7) .
N2 N3 1.356(6) .
N3 C4 1.346(7) .
N3 C6 1.436(7) .
C4 C5 1.372(8) .
C4 C12 1.483(8) .
C6 C11 1.371(9) .
C6 C7 1.372(9) .
C7 C8 1.379(9) .
C7 H7 0.9500 .
C8 C9 1.367(12) .
C8 H8 0.9500 .
C9 C10 1.377(13) .
C9 H9 0.9500 .
C10 C11 1.396(10) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.387(9) .
C12 C17 1.395(9) .
C13 C14 1.389(9) .
C13 H13 0.9500 .
C14 C15 1.347(11) .
C14 H14 0.9500 .
C15 C16 1.402(12) .
C15 H15 0.9500 .
C16 C17 1.367(10) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.384(8) .
C18 C23 1.399(8) .
C19 C20 1.384(8) .
C19 H19 0.9500 .
C20 C21 1.366(9) .
C20 H20 0.9500 .
C21 C22 1.383(9) .
C21 H21 0.9500 .
C22 C23 1.390(8) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C29 1.373(9) .
C24 C25 1.388(9) .
C25 C26 1.376(9) .
C25 H25 0.9500 .
C26 C27 1.345(12) .
C26 H26 0.9500 .
C27 C28 1.395(13) .
C27 H27 0.9500 .
C28 C29 1.391(10) .
C28 H28 0.9500 .
C29 H29 0.9500 .
O1E C1E 1.324(10) .
O1E C1E 1.324(10) 2_756
C1E C2E 1.410(13) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
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 I1 Cu1 P1 53.04(6) . .
Cu2 I1 Cu1 P1 148.57(7) 7_656 .
Cu1 I1 Cu1 P1 100.44(6) 7_656 .
Cu2 I1 Cu1 Cu2 -95.54(3) . 7_656
Cu1 I1 Cu1 Cu2 -48.14(2) 7_656 7_656
Cu2 I1 Cu1 I2 -142.01(4) . 7_656
Cu2 I1 Cu1 I2 -46.47(3) 7_656 7_656
Cu1 I1 Cu1 I2 -94.61(3) 7_656 7_656
Cu2 I1 Cu1 Cu2 95.54(3) 7_656 .
Cu1 I1 Cu1 Cu2 47.40(2) 7_656 .
Cu2 I1 Cu1 I1 -47.40(2) . 7_656
Cu2 I1 Cu1 I1 48.14(2) 7_656 7_656
Cu1 I1 Cu1 I1 0.0 7_656 7_656
Cu1 I2 Cu2 N1 152.85(14) 7_656 .
Cu1 I2 Cu2 I1 -63.11(3) 7_656 .
Cu1 I2 Cu2 Cu1 -16.32(10) 7_656 .
Cu1 I2 Cu2 I1 40.25(3) 7_656 7_656
Cu1 I1 Cu2 N1 -61.71(16) . .
Cu2 I1 Cu2 N1 -116.23(16) 7_656 .
Cu1 I1 Cu2 N1 -167.64(16) 7_656 .
Cu1 I1 Cu2 Cu1 105.93(3) . 7_656
Cu2 I1 Cu2 Cu1 51.41(2) 7_656 7_656
Cu1 I1 Cu2 I2 158.51(4) . .
Cu2 I1 Cu2 I2 103.98(3) 7_656 .
Cu1 I1 Cu2 I2 52.57(3) 7_656 .
Cu2 I1 Cu2 Cu1 -54.52(2) 7_656 .
Cu1 I1 Cu2 Cu1 -105.93(3) 7_656 .
Cu1 I1 Cu2 I1 54.52(2) . 7_656
Cu2 I1 Cu2 I1 0.0 7_656 7_656
Cu1 I1 Cu2 I1 -51.41(2) 7_656 7_656
P1 Cu1 Cu2 N1 -7.33(13) . .
Cu2 Cu1 Cu2 N1 -155.94(13) 7_656 .
I2 Cu1 Cu2 N1 -145.76(13) 7_656 .
I1 Cu1 Cu2 N1 133.26(13) . .
I1 Cu1 Cu2 N1 -107.28(13) 7_656 .
P1 Cu1 Cu2 Cu1 148.61(5) . 7_656
Cu2 Cu1 Cu2 Cu1 0.0 7_656 7_656
I2 Cu1 Cu2 Cu1 10.18(6) 7_656 7_656
I1 Cu1 Cu2 Cu1 -70.80(3) . 7_656
I1 Cu1 Cu2 Cu1 48.66(2) 7_656 7_656
P1 Cu1 Cu2 I2 162.83(10) . .
Cu2 Cu1 Cu2 I2 14.23(8) 7_656 .
I2 Cu1 Cu2 I2 24.40(14) 7_656 .
I1 Cu1 Cu2 I2 -56.57(9) . .
I1 Cu1 Cu2 I2 62.88(9) 7_656 .
P1 Cu1 Cu2 I1 -140.59(5) . .
Cu2 Cu1 Cu2 I1 70.80(3) 7_656 .
I2 Cu1 Cu2 I1 80.98(6) 7_656 .
I1 Cu1 Cu2 I1 119.46(2) 7_656 .
P1 Cu1 Cu2 I1 99.95(4) . 7_656
Cu2 Cu1 Cu2 I1 -48.66(2) 7_656 7_656
I2 Cu1 Cu2 I1 -38.48(6) 7_656 7_656
I1 Cu1 Cu2 I1 -119.46(2) . 7_656
Cu2 Cu1 P1 C24 -155.6(2) 7_656 .
I2 Cu1 P1 C24 -74.4(2) 7_656 .
I1 Cu1 P1 C24 89.4(2) . .
Cu2 Cu1 P1 C24 131.8(2) . .
I1 Cu1 P1 C24 -171.4(2) 7_656 .
Cu2 Cu1 P1 C5 82.4(2) 7_656 .
I2 Cu1 P1 C5 163.54(19) 7_656 .
I1 Cu1 P1 C5 -32.6(2) . .
Cu2 Cu1 P1 C5 9.81(19) . .
I1 Cu1 P1 C5 66.5(2) 7_656 .
Cu2 Cu1 P1 C18 -34.5(2) 7_656 .
I2 Cu1 P1 C18 46.7(2) 7_656 .
I1 Cu1 P1 C18 -149.47(19) . .
Cu2 Cu1 P1 C18 -107.1(2) . .
I1 Cu1 P1 C18 -50.4(2) 7_656 .
Cu1 Cu2 N1 N2 81.1(5) 7_656 .
I2 Cu2 N1 N2 8.8(4) . .
I1 Cu2 N1 N2 -129.0(3) . .
Cu1 Cu2 N1 N2 -175.7(4) . .
I1 Cu2 N1 N2 117.9(4) 7_656 .
Cu1 Cu2 N1 C5 -98.4(5) 7_656 .
I2 Cu2 N1 C5 -170.8(4) . .
I1 Cu2 N1 C5 51.5(5) . .
Cu1 Cu2 N1 C5 4.8(4) . .
I1 Cu2 N1 C5 -61.6(5) 7_656 .
C5 N1 N2 N3 -0.6(6) . .
Cu2 N1 N2 N3 179.8(3) . .
N1 N2 N3 C4 -0.3(6) . .
N1 N2 N3 C6 171.9(5) . .
N2 N3 C4 C5 1.1(6) . .
C6 N3 C4 C5 -170.1(5) . .
N2 N3 C4 C12 -174.2(5) . .
C6 N3 C4 C12 14.7(9) . .
N2 N1 C5 C4 1.3(6) . .
Cu2 N1 C5 C4 -179.2(4) . .
N2 N1 C5 P1 -177.6(4) . .
Cu2 N1 C5 P1 1.9(6) . .
N3 C4 C5 N1 -1.4(6) . .
C12 C4 C5 N1 173.1(6) . .
N3 C4 C5 P1 177.3(5) . .
C12 C4 C5 P1 -8.3(11) . .
C24 P1 C5 N1 -139.6(4) . .
C18 P1 C5 N1 110.1(4) . .
Cu1 P1 C5 N1 -10.2(5) . .
C24 P1 C5 C4 41.9(7) . .
C18 P1 C5 C4 -68.5(6) . .
Cu1 P1 C5 C4 171.3(5) . .
C4 N3 C6 C11 -99.3(8) . .
N2 N3 C6 C11 90.0(7) . .
C4 N3 C6 C7 83.2(7) . .
N2 N3 C6 C7 -87.5(7) . .
C11 C6 C7 C8 0.8(10) . .
N3 C6 C7 C8 178.3(5) . .
C6 C7 C8 C9 -0.5(10) . .
C7 C8 C9 C10 0.3(12) . .
C8 C9 C10 C11 -0.4(13) . .
C7 C6 C11 C10 -1.0(10) . .
N3 C6 C11 C10 -178.4(6) . .
C9 C10 C11 C6 0.8(12) . .
N3 C4 C12 C13 -116.3(7) . .
C5 C4 C12 C13 69.9(9) . .
N3 C4 C12 C17 65.6(8) . .
C5 C4 C12 C17 -108.1(8) . .
C17 C12 C13 C14 0.3(9) . .
C4 C12 C13 C14 -177.8(6) . .
C12 C13 C14 C15 0.2(10) . .
C13 C14 C15 C16 -1.1(12) . .
C14 C15 C16 C17 1.5(13) . .
C15 C16 C17 C12 -1.0(12) . .
C13 C12 C17 C16 0.1(11) . .
C4 C12 C17 C16 178.3(7) . .
C24 P1 C18 C19 -121.9(5) . .
C5 P1 C18 C19 -13.4(5) . .
Cu1 P1 C18 C19 110.4(5) . .
C24 P1 C18 C23 65.8(5) . .
C5 P1 C18 C23 174.3(4) . .
Cu1 P1 C18 C23 -62.0(4) . .
C23 C18 C19 C20 -3.3(8) . .
P1 C18 C19 C20 -175.4(4) . .
C18 C19 C20 C21 2.5(9) . .
C19 C20 C21 C22 -2.1(9) . .
C20 C21 C22 C23 2.5(9) . .
C21 C22 C23 C18 -3.3(9) . .
C19 C18 C23 C22 3.7(8) . .
P1 C18 C23 C22 176.4(4) . .
C5 P1 C24 C29 92.3(5) . .
C18 P1 C24 C29 -158.9(5) . .
Cu1 P1 C24 C29 -35.7(5) . .
C5 P1 C24 C25 -85.8(5) . .
C18 P1 C24 C25 23.1(5) . .
Cu1 P1 C24 C25 146.2(4) . .
C29 C24 C25 C26 -1.1(9) . .
P1 C24 C25 C26 176.9(5) . .
C24 C25 C26 C27 0.3(10) . .
C25 C26 C27 C28 1.0(12) . .
C26 C27 C28 C29 -1.5(12) . .
C25 C24 C29 C28 0.6(10) . .
P1 C24 C29 C28 -177.5(6) . .
C27 C28 C29 C24 0.7(12) . .
C1E O1E C1E C2E -171.0(7) 2_756 .
