#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053408.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_7053408
loop_
_publ_author_name
'Starosta, Radosław'
'Florek, Magdalena'
'Król, Jarosław'
'Puchalska, Małgorzata'
'Kochel, Andrzej'
_publ_section_title
;
 Copper(I) iodide complexes containing new aliphatic aminophosphine
 ligands and diimines---luminescent properties and antibacterial activity
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1441
_journal_paper_doi               10.1039/b9nj00636b
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C27 H38 Cu I N5 P, 0.5(C24 H16 Cu2 I2 N4)'
_chemical_formula_sum            'C39 H46 Cu2 I2 N7 O3 P'
_chemical_formula_weight         1072.68
_chemical_name_common
'bis(Iodo-(1,10-phenanthroline-N,N')-(tris(morpholinomethyl)phosphine-P)-copper(I)) bis((mu2-Iodo)-(1,10-phenanthroline-N,N')-copper(I))'
_chemical_name_systematic
'bis(Iodo-(1,10-phenanthroline-N,N')-(tris(morpholinomethyl)phosphine-P)-copper(I)) bis((mu2-Iodo)-(1,10-phenanthroline-N,N')-copper(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.32(3)
_cell_angle_beta                 81.16(5)
_cell_angle_gamma                63.86(4)
_cell_formula_units_Z            2
_cell_length_a                   9.675(3)
_cell_length_b                   10.196(5)
_cell_length_c                   23.342(4)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.77
_cell_volume                     2039.5(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, date)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, date)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method       /w
_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    0.0656
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis 1.171.30'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                4633
_reflns_number_total             6684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00636b.txt
_cod_data_source_block           s31
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2039.5(12)
_cod_database_code               7053408
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 0.71906(4) 0.16219(3) 0.029264(15) 0.02811(11) Uani 1 1 d .
Cu1 Cu 0.78098(7) 0.27285(6) 0.11299(3) 0.02872(17) Uani 1 1 d .
P1 P 0.67466(18) 0.21028(15) 0.19486(7) 0.0363(4) Uani 1 1 d .
C11 C 0.6672(8) 0.2731(6) 0.2663(3) 0.0505(17) Uani 1 1 d .
H11A H 0.5950 0.2461 0.2944 0.061 Uiso 1 1 calc R
H11B H 0.7713 0.2218 0.2796 0.061 Uiso 1 1 calc R
N11 N 0.6180(5) 0.4285(5) 0.26627(19) 0.0378(12) Uani 1 1 d .
C12 C 0.5566(10) 0.4878(9) 0.3229(3) 0.084(3) Uani 1 1 d .
H12A H 0.6377 0.4415 0.3495 0.101 Uiso 1 1 calc R
H12B H 0.4683 0.4650 0.3389 0.101 Uiso 1 1 calc R
C13 C 0.5035(10) 0.6508(10) 0.3192(5) 0.115(4) Uani 1 1 d .
H13A H 0.4222 0.6969 0.2926 0.137 Uiso 1 1 calc R
H13B H 0.4575 0.6892 0.3580 0.137 Uiso 1 1 calc R
O14 O 0.6231(7) 0.6874(5) 0.2995(2) 0.0742(15) Uani 1 1 d .
C15 C 0.6822(15) 0.6345(11) 0.2441(3) 0.120(4) Uani 1 1 d .
H15A H 0.7669 0.6625 0.2280 0.144 Uiso 1 1 calc R
H15B H 0.5995 0.6793 0.2181 0.144 Uiso 1 1 calc R
C16 C 0.7422(10) 0.4727(9) 0.2462(3) 0.077(2) Uani 1 1 d .
H16A H 0.7893 0.4371 0.2070 0.093 Uiso 1 1 calc R
H16B H 0.8238 0.4279 0.2727 0.093 Uiso 1 1 calc R
C21 C 0.4672(7) 0.2823(7) 0.1889(3) 0.0487(17) Uani 1 1 d .
H21A H 0.4226 0.3905 0.1874 0.058 Uiso 1 1 calc R
H21B H 0.4550 0.2540 0.1515 0.058 Uiso 1 1 calc R
N21 N 0.3758(6) 0.2347(5) 0.2355(2) 0.0425(13) Uani 1 1 d .
C22 C 0.3251(10) 0.1334(10) 0.2166(3) 0.081(3) Uani 1 1 d .
H22A H 0.4166 0.0448 0.2027 0.098 Uiso 1 1 calc R
H22B H 0.2624 0.1801 0.1839 0.098 Uiso 1 1 calc R
C23 C 0.2307(10) 0.0911(9) 0.2654(3) 0.077(2) Uani 1 1 d .
H23A H 0.1962 0.0233 0.2517 0.092 Uiso 1 1 calc R
H23B H 0.2955 0.0394 0.2972 0.092 Uiso 1 1 calc R
O24 O 0.1002(5) 0.2150(6) 0.28675(19) 0.0642(14) Uani 1 1 d .
C25 C 0.1496(9) 0.3099(8) 0.3078(3) 0.066(2) Uani 1 1 d .
H25A H 0.2150 0.2586 0.3394 0.080 Uiso 1 1 calc R
H25B H 0.0584 0.3961 0.3237 0.080 Uiso 1 1 calc R
C26 C 0.2414(8) 0.3593(7) 0.2588(3) 0.066(2) Uani 1 1 d .
H26A H 0.1750 0.4127 0.2277 0.079 Uiso 1 1 calc R
H26B H 0.2748 0.4269 0.2734 0.079 Uiso 1 1 calc R
C31 C 0.7266(8) 0.0151(6) 0.2152(4) 0.071(2) Uani 1 1 d .
H31A H 0.6637 0.0068 0.2519 0.085 Uiso 1 1 calc R
H31B H 0.7019 -0.0283 0.1846 0.085 Uiso 1 1 calc R
N31 N 0.8892(7) -0.0656(7) 0.2224(3) 0.091(3) Uani 1 1 d .
C32 C 0.9872(8) -0.1065(7) 0.1718(3) 0.0525(18) Uani 1 1 d .
H32A H 0.9777 -0.0162 0.1483 0.063 Uiso 1 1 calc R
H32B H 0.9495 -0.1593 0.1498 0.063 Uiso 1 1 calc R
C33 C 1.1520(8) -0.1979(7) 0.1763(3) 0.0553(18) Uani 1 1 d .
H33A H 1.1941 -0.2603 0.1425 0.066 Uiso 1 1 calc R
H33B H 1.2042 -0.1323 0.1722 0.066 Uiso 1 1 calc R
O34 O 1.1939(6) -0.2855(7) 0.2241(3) 0.0904(19) Uani 1 1 d .
C35 C 1.1039(13) -0.2420(8) 0.2730(4) 0.089(3) Uani 1 1 d .
H35A H 1.1399 -0.1810 0.2910 0.106 Uiso 1 1 calc R
H35B H 1.1220 -0.3301 0.2993 0.106 Uiso 1 1 calc R
C36 C 0.9343(10) -0.1588(10) 0.2721(3) 0.075(2) Uani 1 1 d .
H36A H 0.8881 -0.2292 0.2752 0.090 Uiso 1 1 calc R
H36B H 0.8909 -0.0995 0.3067 0.090 Uiso 1 1 calc R
N41 N 0.7155(5) 0.4983(4) 0.09700(19) 0.0304(11) Uani 1 1 d .
N42 N 0.9956(5) 0.2703(4) 0.08803(18) 0.0263(10) Uani 1 1 d .
C41 C 0.5756(7) 0.6094(6) 0.1011(3) 0.0383(15) Uani 1 1 d .
H41 H 0.4875 0.5889 0.1083 0.046 Uiso 1 1 calc R
C42 C 0.5524(7) 0.7561(5) 0.0952(3) 0.0369(15) Uani 1 1 d .
H42 H 0.4504 0.8328 0.0989 0.044 Uiso 1 1 calc R
C43 C 0.6765(7) 0.7876(6) 0.0844(2) 0.0357(14) Uani 1 1 d .
H43 H 0.6622 0.8864 0.0809 0.043 Uiso 1 1 calc R
C44 C 0.8281(6) 0.6714(5) 0.0783(2) 0.0255(12) Uani 1 1 d .
C45 C 0.9639(7) 0.6950(6) 0.0625(2) 0.0300(13) Uani 1 1 d .
H45 H 0.9555 0.7919 0.0565 0.036 Uiso 1 1 calc R
C46 C 1.1033(7) 0.5809(6) 0.0560(2) 0.0306(13) Uani 1 1 d .
H46 H 1.1923 0.5991 0.0456 0.037 Uiso 1 1 calc R
C47 C 1.1235(6) 0.4323(6) 0.0642(2) 0.0266(13) Uani 1 1 d .
C48 C 1.2648(6) 0.3115(6) 0.0548(2) 0.0317(13) Uani 1 1 d .
H48 H 1.3571 0.3242 0.0443 0.038 Uiso 1 1 calc R
C49 C 1.2712(7) 0.1750(6) 0.0606(2) 0.0363(14) Uani 1 1 d .
H49 H 1.3674 0.0918 0.0538 0.044 Uiso 1 1 calc R
C50 C 1.1333(6) 0.1586(6) 0.0769(2) 0.0320(13) Uani 1 1 d .
H50 H 1.1390 0.0627 0.0802 0.038 Uiso 1 1 calc R
C51 C 0.8382(6) 0.5306(5) 0.0864(2) 0.0245(12) Uani 1 1 d .
C52 C 0.9902(6) 0.4067(5) 0.0799(2) 0.0264(12) Uani 1 1 d .
Cu2 Cu 0.06687(7) 0.35873(6) 0.50236(3) 0.02891(17) Uani 1 1 d .
I2 I -0.18267(4) 0.49325(4) 0.570339(16) 0.03259(11) Uani 1 1 d .
N60 N 0.2353(5) 0.1850(4) 0.54512(18) 0.0246(10) Uani 1 1 d .
N61 N 0.0701(5) 0.1862(4) 0.46177(17) 0.0245(10) Uani 1 1 d .
C61 C -0.0140(6) 0.1871(6) 0.4221(2) 0.0285(13) Uani 1 1 d .
H61 H -0.0902 0.2786 0.4091 0.034 Uiso 1 1 calc R
C62 C 0.0033(6) 0.0604(6) 0.3981(2) 0.0320(13) Uani 1 1 d .
H62 H -0.0591 0.0657 0.3694 0.038 Uiso 1 1 calc R
C63 C 0.1127(6) -0.0720(6) 0.4172(2) 0.0302(13) Uani 1 1 d .
H63 H 0.1262 -0.1595 0.4017 0.036 Uiso 1 1 calc R
C64 C 0.2047(6) -0.0790(5) 0.4595(2) 0.0245(12) Uani 1 1 d .
C65 C 0.3191(6) -0.2126(5) 0.4812(3) 0.0337(14) Uani 1 1 d .
H65 H 0.3362 -0.3025 0.4668 0.040 Uiso 1 1 calc R
C66 C 0.4036(6) -0.2128(6) 0.5221(3) 0.0335(14) Uani 1 1 d .
H66 H 0.4808 -0.3030 0.5355 0.040 Uiso 1 1 calc R
C67 C 0.3793(6) -0.0792(6) 0.5457(2) 0.0282(12) Uani 1 1 d .
C68 C 0.4608(6) -0.0726(6) 0.5886(2) 0.0367(14) Uani 1 1 d .
H68 H 0.5394 -0.1600 0.6033 0.044 Uiso 1 1 calc R
C69 C 0.4295(6) 0.0578(6) 0.6097(2) 0.0329(13) Uani 1 1 d .
H69 H 0.4834 0.0625 0.6396 0.040 Uiso 1 1 calc R
C70 C 0.3163(6) 0.1834(6) 0.5863(2) 0.0330(13) Uani 1 1 d .
H70 H 0.2956 0.2744 0.6007 0.040 Uiso 1 1 calc R
C71 C 0.1800(6) 0.0538(5) 0.4806(2) 0.0248(12) Uani 1 1 d .
C72 C 0.2678(6) 0.0532(5) 0.5242(2) 0.0248(12) Uani 1 1 d .
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'
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'
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'
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
N42 Cu1 N41 80.20(17) . .
N42 Cu1 P1 132.79(13) . .
N41 Cu1 P1 115.46(14) . .
N42 Cu1 I1 107.06(13) . .
N41 Cu1 I1 111.50(12) . .
P1 Cu1 I1 107.06(5) . .
C21 P1 C11 100.1(3) . .
C21 P1 C31 101.9(3) . .
C11 P1 C31 99.2(3) . .
C21 P1 Cu1 106.92(19) . .
C11 P1 Cu1 125.2(2) . .
C31 P1 Cu1 119.8(3) . .
N11 C11 P1 113.4(4) . .
N11 C11 H11A 108.9 . .
P1 C11 H11A 108.9 . .
N11 C11 H11B 108.9 . .
P1 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 N11 C12 114.0(5) . .
C11 N11 C16 113.5(5) . .
C12 N11 C16 104.7(5) . .
N11 C12 C13 110.9(7) . .
N11 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
N11 C12 H12B 109.4 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.0 . .
O14 C13 C12 111.6(6) . .
O14 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
O14 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
C13 O14 C15 107.5(6) . .
O14 C15 C16 110.9(6) . .
O14 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
O14 C15 H15B 109.5 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
N11 C16 C15 110.8(7) . .
N11 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
N11 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
N21 C21 P1 116.4(4) . .
N21 C21 H21A 108.2 . .
P1 C21 H21A 108.2 . .
N21 C21 H21B 108.2 . .
P1 C21 H21B 108.2 . .
H21A C21 H21B 107.4 . .
C26 N21 C22 108.9(6) . .
C26 N21 C21 110.6(5) . .
C22 N21 C21 112.9(5) . .
N21 C22 C23 110.4(6) . .
N21 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
N21 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O24 C23 C22 111.1(7) . .
O24 C23 H23A 109.4 . .
C22 C23 H23A 109.4 . .
O24 C23 H23B 109.4 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C23 O24 C25 109.4(5) . .
O24 C25 C26 109.6(6) . .
O24 C25 H25A 109.8 . .
C26 C25 H25A 109.8 . .
O24 C25 H25B 109.8 . .
C26 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
N21 C26 C25 110.4(5) . .
N21 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
N21 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
N31 C31 P1 111.8(5) . .
N31 C31 H31A 109.3 . .
P1 C31 H31A 109.3 . .
N31 C31 H31B 109.3 . .
P1 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C32 N31 C36 116.9(6) . .
C32 N31 C31 115.1(6) . .
C36 N31 C31 119.9(6) . .
N31 C32 C33 118.0(6) . .
N31 C32 H32A 107.8 . .
C33 C32 H32A 107.8 . .
N31 C32 H32B 107.8 . .
C33 C32 H32B 107.8 . .
H32A C32 H32B 107.2 . .
O34 C33 C32 119.0(6) . .
O34 C33 H33A 107.5 . .
C32 C33 H33A 107.6 . .
O34 C33 H33B 107.6 . .
C32 C33 H33B 107.6 . .
H33A C33 H33B 107.0 . .
C35 O34 C33 117.3(6) . .
O34 C35 C36 119.5(7) . .
O34 C35 H35A 107.5 . .
C36 C35 H35A 107.4 . .
O34 C35 H35B 107.4 . .
C36 C35 H35B 107.4 . .
H35A C35 H35B 107.0 . .
N31 C36 C35 114.9(7) . .
N31 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
N31 C36 H36B 108.5 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.5 . .
C41 N41 C51 117.4(4) . .
C41 N41 Cu1 129.8(4) . .
C51 N41 Cu1 112.5(3) . .
C50 N42 C52 116.8(5) . .
C50 N42 Cu1 130.2(4) . .
C52 N42 Cu1 112.9(3) . .
N41 C41 C42 122.6(5) . .
N41 C41 H41 118.7 . .
C42 C41 H41 118.7 . .
C43 C42 C41 119.6(5) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C42 C43 C44 119.4(5) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C51 C44 C43 116.4(5) . .
C51 C44 C45 120.7(5) . .
C43 C44 C45 122.9(5) . .
C46 C45 C44 120.1(5) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 122.6(5) . .
C45 C46 H46 118.7 . .
C47 C46 H46 118.7 . .
C48 C47 C52 117.5(5) . .
C48 C47 C46 124.3(5) . .
C52 C47 C46 118.1(5) . .
C49 C48 C47 120.0(5) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 119.0(5) . .
C48 C49 H49 120.5 . .
C50 C49 H49 120.5 . .
N42 C50 C49 123.4(5) . .
N42 C50 H50 118.3 . .
C49 C50 H50 118.3 . .
N41 C51 C44 124.6(5) . .
N41 C51 C52 116.2(4) . .
C44 C51 C52 119.1(5) . .
N42 C52 C47 123.1(5) . .
N42 C52 C51 117.5(5) . .
C47 C52 C51 119.4(4) . .
N61 Cu2 N60 80.80(16) . .
N61 Cu2 I2 114.46(12) . .
N60 Cu2 I2 112.49(12) . .
N61 Cu2 Cu2 139.25(12) . 2_566
N60 Cu2 Cu2 139.89(12) . 2_566
I2 Cu2 Cu2 60.34(5) . 2_566
N61 Cu2 I2 110.07(11) . 2_566
N60 Cu2 I2 112.44(11) . 2_566
I2 Cu2 I2 120.05(5) . 2_566
Cu2 Cu2 I2 59.71(5) 2_566 2_566
Cu2 I2 Cu2 59.95(5) . 2_566
C70 N60 C72 117.2(4) . .
C70 N60 Cu2 130.8(4) . .
C72 N60 Cu2 111.9(3) . .
C61 N61 C71 118.2(4) . .
C61 N61 Cu2 130.1(3) . .
C71 N61 Cu2 111.7(3) . .
N61 C61 C62 123.5(5) . .
N61 C61 H61 118.3 . .
C62 C61 H61 118.3 . .
C63 C62 C61 118.3(5) . .
C63 C62 H62 120.9 . .
C61 C62 H62 120.9 . .
C62 C63 C64 120.5(5) . .
C62 C63 H63 119.7 . .
C64 C63 H63 119.7 . .
C71 C64 C63 117.2(5) . .
C71 C64 C65 119.7(5) . .
C63 C64 C65 123.1(5) . .
C66 C65 C64 120.6(5) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C65 C66 C67 121.3(5) . .
C65 C66 H66 119.3 . .
C67 C66 H66 119.3 . .
C68 C67 C72 117.4(5) . .
C68 C67 C66 124.0(5) . .
C72 C67 C66 118.5(5) . .
C69 C68 C67 120.8(5) . .
C69 C68 H68 119.6 . .
C67 C68 H68 119.6 . .
C68 C69 C70 117.9(5) . .
C68 C69 H69 121.0 . .
C70 C69 H69 121.0 . .
N60 C70 C69 124.4(5) . .
N60 C70 H70 117.8 . .
C69 C70 H70 117.8 . .
N61 C71 C64 122.4(5) . .
N61 C71 C72 117.9(4) . .
C64 C71 C72 119.6(5) . .
N60 C72 C67 122.2(5) . .
N60 C72 C71 117.6(4) . .
C67 C72 C71 120.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6307(10) .
Cu1 N42 2.058(4) .
Cu1 N41 2.101(4) .
Cu1 P1 2.1926(19) .
P1 C21 1.830(6) .
P1 C11 1.835(6) .
P1 C31 1.846(6) .
C11 N11 1.439(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
N11 C12 1.447(8) .
N11 C16 1.457(8) .
C12 C13 1.503(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O14 1.366(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
O14 C15 1.398(9) .
C15 C16 1.486(11) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 N21 1.470(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
N21 C26 1.445(8) .
N21 C22 1.456(8) .
C22 C23 1.494(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O24 1.409(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
O24 C25 1.413(8) .
C25 C26 1.516(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 N31 1.445(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
N31 C32 1.376(8) .
N31 C36 1.403(8) .
C32 C33 1.463(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O34 1.340(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
O34 C35 1.315(10) .
C35 C36 1.481(11) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
N41 C41 1.326(6) .
N41 C51 1.347(6) .
N42 C50 1.328(6) .
N42 C52 1.361(6) .
C41 C42 1.405(7) .
C41 H41 0.9500 .
C42 C43 1.354(7) .
C42 H42 0.9500 .
C43 C44 1.421(8) .
C43 H43 0.9500 .
C44 C51 1.388(6) .
C44 C45 1.424(7) .
C45 C46 1.339(7) .
C45 H45 0.9500 .
C46 C47 1.432(7) .
C46 H46 0.9500 .
C47 C48 1.386(7) .
C47 C52 1.413(7) .
C48 C49 1.356(7) .
C48 H48 0.9500 .
C49 C50 1.406(7) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.456(7) .
Cu2 N61 2.079(4) .
Cu2 N60 2.082(4) .
Cu2 I2 2.5766(18) .
Cu2 Cu2 2.583(2) 2_566
Cu2 I2 2.5928(13) 2_566
I2 Cu2 2.5928(13) 2_566
N60 C70 1.324(6) .
N60 C72 1.369(6) .
N61 C61 1.320(6) .
N61 C71 1.374(6) .
C61 C62 1.400(7) .
C61 H61 0.9500 .
C62 C63 1.374(7) .
C62 H62 0.9500 .
C63 C64 1.403(7) .
C63 H63 0.9500 .
C64 C71 1.402(7) .
C64 C65 1.422(7) .
C65 C66 1.347(8) .
C65 H65 0.9500 .
C66 C67 1.437(7) .
C66 H66 0.9500 .
C67 C68 1.391(7) .
C67 C72 1.402(7) .
C68 C69 1.361(8) .
C68 H68 0.9500 .
C69 C70 1.387(7) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.420(7) .
