#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307378.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_4307378
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Paulose P. George'
'Joel T. Mague'
_publ_section_title
;
Di- and Tetranuclear Copper(I) Complexes Containing
Phenylaminobis(phosphonite), PhN{P(OC6H4OMe-o)2}2, and Their Reactivity
toward Bipyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              848
_journal_page_last               858
_journal_paper_doi               10.1021/ic061883j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C58 H53 Cl12 Cu2 I2 N5 O8 P2'
_chemical_formula_weight         1816.27
_chemical_name_systematic
; 
 μ-Iodo-μ-(bis(bis(o-methoxyphenoxy)phosphino)phenylamine)
-1\kP:2\kP'-bis(2,2'-bipyridyl)-1κ²N,N'; 2κ²N,N'-
dicopper Iodide Chloroform Solvate 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.648(2)
_cell_length_b                   23.023(2)
_cell_length_c                   28.375(2)
_cell_measurement_reflns_used    8937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.37
_cell_volume                     14142(2)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            173551
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.7701
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.842
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10992
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0643
_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)+(0.0688P)²+158.4273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                8529
_reflns_number_total             10992
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic061883jsi20061201_024151_6.cif
_cod_data_source_block           msb255
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.83951(2) 0.34887(2) 0.23992(2) 0.02430(16) Uani 1 1 d . . .
I2 I 0.71767(3) 0.21464(4) 0.00002(2) 0.0509(2) Uani 1 1 d . . .
Cu1 Cu 0.94902(4) 0.32582(4) 0.24775(4) 0.0215(2) Uani 1 1 d . . .
Cu2 Cu 0.83641(4) 0.22892(4) 0.24113(3) 0.0185(2) Uani 1 1 d . . .
P1 P 0.99936(8) 0.24279(9) 0.25523(8) 0.0197(4) Uani 1 1 d . . .
P2 P 0.90242(8) 0.15989(8) 0.23448(7) 0.0161(4) Uani 1 1 d . . .
O1 O 1.0529(2) 0.2375(2) 0.2191(2) 0.0255(13) Uani 1 1 d U . .
O2 O 1.0653(3) 0.2667(3) 0.1304(2) 0.0360(15) Uani 1 1 d U . .
O3 O 1.0369(2) 0.2338(2) 0.3036(2) 0.0255(13) Uani 1 1 d U . .
O4 O 1.1016(3) 0.2976(3) 0.3599(2) 0.0409(16) Uani 1 1 d U . .
O5 O 0.8942(2) 0.1021(2) 0.26989(18) 0.0183(11) Uani 1 1 d U . .
O6 O 0.8651(3) 0.0898(3) 0.35786(19) 0.0292(13) Uani 1 1 d U . .
O7 O 0.9044(2) 0.1197(2) 0.18591(18) 0.0201(12) Uani 1 1 d U . .
O8 O 0.8317(2) 0.0680(3) 0.1274(2) 0.0288(13) Uani 1 1 d U . .
N1 N 0.9731(3) 0.1712(3) 0.2456(2) 0.0168(13) Uani 1 1 d U . .
N2 N 0.9867(3) 0.3927(3) 0.2892(2) 0.0207(14) Uani 1 1 d U . .
N3 N 0.9831(3) 0.3831(3) 0.1961(2) 0.0213(15) Uani 1 1 d U . .
N4 N 0.7614(3) 0.2068(3) 0.2057(2) 0.0190(14) Uani 1 1 d U . .
N5 N 0.7820(3) 0.2144(3) 0.2973(2) 0.0200(14) Uani 1 1 d U . .
C1 C 1.0913(4) 0.2867(4) 0.2089(3) 0.030(2) Uani 1 1 d U . .
C2 C 1.1230(4) 0.3146(4) 0.2435(3) 0.032(2) Uani 1 1 d U . .
H2 H 1.1180 0.3044 0.2757 0.038 Uiso 1 1 calc R . .
C3 C 1.1638(4) 0.3595(4) 0.2297(4) 0.041(2) Uani 1 1 d U . .
H3 H 1.1859 0.3807 0.2530 0.049 Uiso 1 1 calc R . .
C4 C 1.1717(4) 0.3726(5) 0.1840(4) 0.044(2) Uani 1 1 d U . .
H4 H 1.2000 0.4024 0.1756 0.053 Uiso 1 1 calc R . .
C5 C 1.1402(4) 0.3440(4) 0.1489(4) 0.041(2) Uani 1 1 d U . .
H5 H 1.1463 0.3541 0.1168 0.050 Uiso 1 1 calc R . .
C6 C 1.0988(4) 0.2996(4) 0.1615(3) 0.031(2) Uani 1 1 d U . .
C7 C 1.0736(5) 0.2791(4) 0.0817(4) 0.045(2) Uani 1 1 d U . .
H7A H 1.0712 0.3211 0.0766 0.067 Uiso 1 1 calc R . .
H7B H 1.0412 0.2597 0.0634 0.067 Uiso 1 1 calc R . .
H7C H 1.1142 0.2649 0.0715 0.067 Uiso 1 1 calc R . .
C8 C 1.0153(4) 0.2447(4) 0.3483(3) 0.0273(19) Uani 1 1 d U . .
C9 C 0.9619(4) 0.2230(4) 0.3629(3) 0.030(2) Uani 1 1 d U . .
H9 H 0.9372 0.1999 0.3425 0.036 Uiso 1 1 calc R . .
C10 C 0.9426(4) 0.2346(4) 0.4088(3) 0.038(2) Uani 1 1 d U . .
H10 H 0.9038 0.2203 0.4194 0.046 Uiso 1 1 calc R . .
C11 C 0.9792(5) 0.2667(4) 0.4394(4) 0.043(2) Uani 1 1 d U . .
H11 H 0.9658 0.2736 0.4708 0.052 Uiso 1 1 calc R . .
C12 C 1.0323(4) 0.2875(4) 0.4249(3) 0.039(2) Uani 1 1 d U . .
H12 H 1.0579 0.3090 0.4457 0.046 Uiso 1 1 calc R . .
C13 C 1.0503(4) 0.2777(4) 0.3792(3) 0.032(2) Uani 1 1 d U . .
C14 C 1.1417(5) 0.3292(5) 0.3915(4) 0.053(3) Uani 1 1 d U . .
H14A H 1.1200 0.3635 0.4035 0.079 Uiso 1 1 calc R . .
H14B H 1.1789 0.3413 0.3746 0.079 Uiso 1 1 calc R . .
H14C H 1.1533 0.3041 0.4180 0.079 Uiso 1 1 calc R . .
C15 C 0.8389(3) 0.0761(3) 0.2790(3) 0.0200(17) Uani 1 1 d U . .
C16 C 0.8032(3) 0.0556(3) 0.2436(3) 0.0181(16) Uani 1 1 d U . .
H16 H 0.8147 0.0605 0.2115 0.022 Uiso 1 1 calc R . .
C17 C 0.7504(4) 0.0278(4) 0.2557(3) 0.0277(19) Uani 1 1 d U . .
H17 H 0.7233 0.0140 0.2319 0.033 Uiso 1 1 calc R . .
C18 C 0.7364(4) 0.0197(4) 0.3019(3) 0.032(2) Uani 1 1 d U . .
H18 H 0.6997 -0.0007 0.3097 0.038 Uiso 1 1 calc R . .
C19 C 0.7732(4) 0.0397(4) 0.3376(3) 0.033(2) Uani 1 1 d U . .
H19 H 0.7624 0.0332 0.3696 0.040 Uiso 1 1 calc R . .
C20 C 0.8255(4) 0.0689(4) 0.3262(3) 0.0259(19) Uani 1 1 d U . .
C21 C 0.8523(5) 0.0816(5) 0.4069(3) 0.042(2) Uani 1 1 d U . .
H21A H 0.8146 0.1028 0.4153 0.063 Uiso 1 1 calc R . .
H21B H 0.8870 0.0963 0.4256 0.063 Uiso 1 1 calc R . .
H21C H 0.8465 0.0402 0.4133 0.063 Uiso 1 1 calc R . .
C22 C 0.8980(3) 0.1477(3) 0.1425(3) 0.0198(17) Uani 1 1 d U . .
C23 C 0.9277(4) 0.2010(4) 0.1301(3) 0.0264(19) Uani 1 1 d U . .
H23 H 0.9546 0.2192 0.1520 0.032 Uiso 1 1 calc R . .
C24 C 0.9177(4) 0.2271(4) 0.0857(3) 0.032(2) Uani 1 1 d U . .
H24 H 0.9372 0.2627 0.0776 0.038 Uiso 1 1 calc R . .
C25 C 0.8793(4) 0.1996(4) 0.0552(3) 0.034(2) Uani 1 1 d U . .
H25 H 0.8719 0.2160 0.0250 0.040 Uiso 1 1 calc R . .
C26 C 0.8497(4) 0.1462(4) 0.0679(3) 0.032(2) Uani 1 1 d U . .
H26 H 0.8230 0.1283 0.0456 0.038 Uiso 1 1 calc R . .
C27 C 0.8583(4) 0.1196(4) 0.1108(3) 0.0261(19) Uani 1 1 d U . .
C28 C 0.7918(4) 0.0382(5) 0.0960(3) 0.044(2) Uani 1 1 d U . .
H28A H 0.7577 0.0638 0.0869 0.066 Uiso 1 1 calc R . .
H28B H 0.7753 0.0035 0.1117 0.066 Uiso 1 1 calc R . .
H28C H 0.8149 0.0265 0.0679 0.066 Uiso 1 1 calc R . .
C29 C 1.0134(3) 0.1191(3) 0.2448(3) 0.0195(17) Uani 1 1 d U . .
C30 C 1.0278(3) 0.0904(3) 0.2862(3) 0.0241(18) Uani 1 1 d U . .
H30 H 1.0110 0.1035 0.3152 0.029 Uiso 1 1 calc R . .
C31 C 1.0674(4) 0.0414(4) 0.2855(3) 0.032(2) Uani 1 1 d U . .
H31 H 1.0781 0.0224 0.3140 0.038 Uiso 1 1 calc R . .
C32 C 1.0899(4) 0.0218(4) 0.2434(3) 0.034(2) Uani 1 1 d U . .
H32 H 1.1157 -0.0116 0.2426 0.041 Uiso 1 1 calc R . .
C33 C 1.0754(4) 0.0505(4) 0.2021(3) 0.031(2) Uani 1 1 d U . .
H33 H 1.0918 0.0370 0.1731 0.037 Uiso 1 1 calc R . .
C34 C 1.0364(3) 0.1000(3) 0.2026(3) 0.0240(18) Uani 1 1 d U . .
H34 H 1.0263 0.1195 0.1742 0.029 Uiso 1 1 calc R . .
C35 C 0.9839(4) 0.3978(4) 0.3357(3) 0.0269(19) Uani 1 1 d U . .
H35 H 0.9570 0.3726 0.3525 0.032 Uiso 1 1 calc R . .
C36 C 1.0180(4) 0.4378(4) 0.3611(3) 0.033(2) Uani 1 1 d U . .
H36 H 1.0139 0.4405 0.3943 0.040 Uiso 1 1 calc R . .
C37 C 1.0583(4) 0.4740(4) 0.3369(3) 0.034(2) Uani 1 1 d U . .
H37 H 1.0831 0.5016 0.3532 0.040 Uiso 1 1 calc R . .
C38 C 1.0613(4) 0.4689(4) 0.2889(3) 0.029(2) Uani 1 1 d U . .
H38 H 1.0892 0.4926 0.2717 0.035 Uiso 1 1 calc R . .
C39 C 1.0243(3) 0.4294(3) 0.2651(3) 0.0214(17) Uani 1 1 d U . .
C40 C 1.0201(3) 0.4257(3) 0.2132(3) 0.0203(17) Uani 1 1 d U . .
C41 C 1.0477(4) 0.4665(4) 0.1828(3) 0.0287(19) Uani 1 1 d U . .
H41 H 1.0751 0.4950 0.1951 0.034 Uiso 1 1 calc R . .
C42 C 1.0351(4) 0.4650(4) 0.1355(3) 0.034(2) Uani 1 1 d U . .
H42 H 1.0527 0.4928 0.1147 0.041 Uiso 1 1 calc R . .
C43 C 0.9961(4) 0.4220(4) 0.1187(3) 0.031(2) Uani 1 1 d U . .
H43 H 0.9864 0.4200 0.0860 0.038 Uiso 1 1 calc R . .
C44 C 0.9713(4) 0.3819(4) 0.1498(3) 0.0247(18) Uani 1 1 d U . .
H44 H 0.9448 0.3524 0.1379 0.030 Uiso 1 1 calc R . .
C45 C 0.7531(4) 0.2057(4) 0.1593(3) 0.0236(18) Uani 1 1 d U . .
H45 H 0.7848 0.2211 0.1398 0.028 Uiso 1 1 calc R . .
C46 C 0.7028(4) 0.1839(4) 0.1386(3) 0.030(2) Uani 1 1 d U . .
H46 H 0.6983 0.1828 0.1054 0.036 Uiso 1 1 calc R . .
C47 C 0.6589(4) 0.1637(4) 0.1679(3) 0.0267(19) Uani 1 1 d U . .
H47 H 0.6221 0.1477 0.1551 0.032 Uiso 1 1 calc R . .
C48 C 0.6658(3) 0.1658(3) 0.2152(3) 0.0245(18) Uani 1 1 d U . .
H48 H 0.6338 0.1517 0.2350 0.029 Uiso 1 1 calc R . .
C49 C 0.7177(3) 0.1876(3) 0.2343(3) 0.0203(17) Uani 1 1 d U . .
C50 C 0.7285(3) 0.1930(3) 0.2851(3) 0.0188(17) Uani 1 1 d U . .
C51 C 0.6875(4) 0.1801(4) 0.3196(3) 0.0289(19) Uani 1 1 d U . .
H51 H 0.6485 0.1640 0.3114 0.035 Uiso 1 1 calc R . .
C52 C 0.7010(4) 0.1898(4) 0.3660(3) 0.036(2) Uani 1 1 d U . .
H52 H 0.6716 0.1802 0.3896 0.043 Uiso 1 1 calc R . .
C53 C 0.7548(4) 0.2125(4) 0.3782(3) 0.038(2) Uani 1 1 d U . .
H53 H 0.7649 0.2204 0.4102 0.046 Uiso 1 1 calc R . .
C54 C 0.7940(4) 0.2237(4) 0.3434(3) 0.0266(19) Uani 1 1 d U . .
H54 H 0.8332 0.2393 0.3514 0.032 Uiso 1 1 calc R . .
C55 C 0.3202(5) 0.3969(5) 0.0664(4) 0.047(3) Uani 1 1 d U . .
H55 H 0.2996 0.3635 0.0502 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.39204(13) 0.40172(14) 0.04793(10) 0.0575(7) Uani 1 1 d . . .
Cl2 Cl 0.2815(2) 0.46360(18) 0.04977(12) 0.0971(15) Uani 1 1 d . . .
Cl3 Cl 0.31756(13) 0.38535(12) 0.12814(9) 0.0500(7) Uani 1 1 d . . .
C56 C 0.8081(5) 0.3553(5) 0.0469(3) 0.041(2) Uani 1 1 d U . .
H56 H 0.7903 0.3166 0.0385 0.050 Uiso 1 1 calc R . .
Cl4 Cl 0.81236(11) 0.36145(12) 0.10838(9) 0.0466(6) Uani 1 1 d . . .
Cl5 Cl 0.87803(13) 0.36225(12) 0.02144(9) 0.0512(7) Uani 1 1 d . . .
Cl6 Cl 0.76076(15) 0.41058(16) 0.02314(11) 0.0743(10) Uani 1 1 d . . .
C57 C 0.6068(5) 0.0857(5) 0.0347(4) 0.052(3) Uani 1 1 d U . .
H57 H 0.6422 0.1125 0.0287 0.063 Uiso 1 1 calc R . .
Cl7 Cl 0.63094(13) 0.03232(14) 0.07757(10) 0.0601(8) Uani 1 1 d . . .
Cl8 Cl 0.5915(2) 0.04755(19) -0.01743(13) 0.1000(15) Uani 1 1 d . . .
Cl9 Cl 0.54733(17) 0.12531(19) 0.05617(17) 0.1032(15) Uani 1 1 d . . .
C58 C 0.0776(8) 0.4301(7) 0.5362(6) 0.095(5) Uani 1 1 d U . .
H58 H 0.0976 0.4570 0.5592 0.114 Uiso 1 1 calc R . .
Cl10 Cl 0.0714(3) 0.4611(2) 0.48084(14) 0.1217(19) Uani 1 1 d . . .
Cl11 Cl 0.1268(2) 0.3663(2) 0.52367(16) 0.1156(16) Uani 1 1 d . . .
Cl12 Cl 0.0140(2) 0.4004(2) 0.5581(2) 0.1322(19) 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
Cu1 I1 Cu2 78.76(3) . . ?
N2 Cu1 N3 78.1(3) . . ?
N2 Cu1 P1 112.88(18) . . ?
N3 Cu1 P1 115.84(18) . . ?
N2 Cu1 I1 105.57(17) . . ?
N3 Cu1 I1 98.10(17) . . ?
P1 Cu1 I1 132.52(6) . . ?
N4 Cu2 N5 83.1(3) . . ?
N4 Cu2 P2 108.16(19) . . ?
N5 Cu2 P2 109.67(18) . . ?
N4 Cu2 I1 105.73(18) . . ?
N5 Cu2 I1 100.99(18) . . ?
P2 Cu2 I1 136.31(6) . . ?
O1 P1 O3 100.2(3) . . ?
O1 P1 N1 93.8(3) . . ?
O3 P1 N1 100.1(3) . . ?
O1 P1 Cu1 111.9(2) . . ?
O3 P1 Cu1 116.2(2) . . ?
N1 P1 Cu1 129.3(2) . . ?
N1 P2 O7 103.4(3) . . ?
N1 P2 O5 96.5(3) . . ?
O7 P2 O5 93.3(3) . . ?
N1 P2 Cu2 120.3(2) . . ?
O7 P2 Cu2 120.2(2) . . ?
O5 P2 Cu2 117.70(19) . . ?
C1 O1 P1 120.3(5) . . ?
C6 O2 C7 116.6(7) . . ?
C8 O3 P1 126.3(5) . . ?
C13 O4 C14 115.0(8) . . ?
C15 O5 P2 123.6(5) . . ?
C20 O6 C21 118.9(7) . . ?
C22 O7 P2 118.3(5) . . ?
C27 O8 C28 116.8(7) . . ?
C29 N1 P2 115.6(5) . . ?
C29 N1 P1 124.6(4) . . ?
P2 N1 P1 119.7(4) . . ?
C35 N2 C39 118.3(7) . . ?
C35 N2 Cu1 127.1(5) . . ?
C39 N2 Cu1 114.0(5) . . ?
C44 N3 C40 118.6(7) . . ?
C44 N3 Cu1 127.0(5) . . ?
C40 N3 Cu1 114.3(5) . . ?
C49 N4 C45 120.4(7) . . ?
C49 N4 Cu2 111.2(5) . . ?
C45 N4 Cu2 128.3(5) . . ?
C50 N5 C54 119.2(7) . . ?
C50 N5 Cu2 111.8(5) . . ?
C54 N5 Cu2 129.0(5) . . ?
C2 C1 C6 122.7(8) . . ?
C2 C1 O1 121.4(8) . . ?
C6 C1 O1 115.7(8) . . ?
C1 C2 C3 117.5(9) . . ?
C4 C3 C2 120.6(9) . . ?
C3 C4 C5 122.0(10) . . ?
C4 C5 C6 118.7(10) . . ?
O2 C6 C1 116.4(7) . . ?
O2 C6 C5 125.1(9) . . ?
C1 C6 C5 118.5(9) . . ?
C9 C8 O3 121.1(8) . . ?
C9 C8 C13 119.0(8) . . ?
O3 C8 C13 119.9(8) . . ?
C8 C9 C10 118.8(8) . . ?
C11 C10 C9 121.0(9) . . ?
C12 C11 C10 119.8(10) . . ?
C11 C12 C13 119.2(9) . . ?
O4 C13 C12 125.0(8) . . ?
O4 C13 C8 112.8(8) . . ?
C12 C13 C8 122.1(9) . . ?
C16 C15 O5 120.9(7) . . ?
C16 C15 C20 124.0(7) . . ?
O5 C15 C20 114.9(7) . . ?
C15 C16 C17 117.3(8) . . ?
C16 C17 C18 119.9(8) . . ?
C17 C18 C19 122.6(8) . . ?
C20 C19 C18 118.4(8) . . ?
O6 C20 C19 123.8(8) . . ?
O6 C20 C15 118.4(7) . . ?
C19 C20 C15 117.8(8) . . ?
O7 C22 C27 114.5(7) . . ?
O7 C22 C23 124.7(7) . . ?
C27 C22 C23 120.8(7) . . ?
C24 C23 C22 121.2(8) . . ?
C25 C24 C23 117.6(8) . . ?
C24 C25 C26 120.9(8) . . ?
C27 C26 C25 123.1(8) . . ?
C26 C27 C22 116.4(8) . . ?
C26 C27 O8 128.3(8) . . ?
C22 C27 O8 115.3(7) . . ?
C34 C29 C30 120.5(7) . . ?
C34 C29 N1 119.1(7) . . ?
C30 C29 N1 120.4(7) . . ?
C29 C30 C31 120.3(8) . . ?
C32 C31 C30 119.5(8) . . ?
C31 C32 C33 120.1(8) . . ?
C32 C33 C34 120.7(8) . . ?
C29 C34 C33 118.9(8) . . ?
N2 C35 C36 123.5(8) . . ?
C35 C36 C37 118.6(8) . . ?
C38 C37 C36 117.9(8) . . ?
C37 C38 C39 120.9(8) . . ?
N2 C39 C38 120.6(7) . . ?
N2 C39 C40 115.4(7) . . ?
C38 C39 C40 123.9(7) . . ?
N3 C40 C41 120.9(7) . . ?
N3 C40 C39 115.7(7) . . ?
C41 C40 C39 123.1(7) . . ?
C42 C41 C40 119.9(8) . . ?
C41 C42 C43 118.5(8) . . ?
C42 C43 C44 119.5(8) . . ?
N3 C44 C43 122.5(8) . . ?
N4 C45 C46 123.6(8) . . ?
C45 C46 C47 115.8(8) . . ?
C46 C47 C48 121.5(8) . . ?
C49 C48 C47 120.5(8) . . ?
N4 C49 C48 118.3(7) . . ?
N4 C49 C50 117.5(7) . . ?
C48 C49 C50 124.2(7) . . ?
N5 C50 C51 118.2(7) . . ?
N5 C50 C49 115.8(7) . . ?
C51 C50 C49 126.0(7) . . ?
C50 C51 C52 121.3(8) . . ?
C53 C52 C51 120.4(9) . . ?
C52 C53 C54 116.3(9) . . ?
C53 C54 N5 124.7(8) . . ?
Cl1 C55 Cl3 110.8(6) . . ?
Cl1 C55 Cl2 107.2(6) . . ?
Cl3 C55 Cl2 111.7(6) . . ?
Cl5 C56 Cl4 111.8(6) . . ?
Cl5 C56 Cl6 106.8(6) . . ?
Cl4 C56 Cl6 110.6(5) . . ?
Cl9 C57 Cl8 115.5(6) . . ?
Cl9 C57 Cl7 110.1(6) . . ?
Cl8 C57 Cl7 106.4(6) . . ?
Cl12 C58 Cl10 116.5(10) . . ?
Cl12 C58 Cl11 102.9(9) . . ?
Cl10 C58 Cl11 101.5(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.4394(10) . ?
I1 Cu2 2.7628(11) . ?
Cu1 N2 2.103(6) . ?
Cu1 N3 2.105(6) . ?
Cu1 P1 2.211(2) . ?
Cu2 N4 1.977(6) . ?
Cu2 N5 2.011(6) . ?
Cu2 P2 2.145(2) . ?
P1 O1 1.553(6) . ?
P1 O3 1.609(6) . ?
P1 N1 1.765(6) . ?
P2 N1 1.583(6) . ?
P2 O7 1.660(5) . ?
P2 O5 1.677(5) . ?
O1 C1 1.433(10) . ?
O2 C6 1.369(11) . ?
O2 C7 1.424(11) . ?
O3 C8 1.374(10) . ?
O4 C13 1.320(11) . ?
O4 C14 1.443(11) . ?
O5 C15 1.364(9) . ?
O6 C20 1.331(10) . ?
O6 C21 1.431(11) . ?
O7 C22 1.397(9) . ?
O8 C27 1.402(10) . ?
O8 C28 1.416(10) . ?
N1 C29 1.484(10) . ?
N2 C35 1.326(11) . ?
N2 C39 1.357(10) . ?
N3 C44 1.339(10) . ?
N3 C40 1.356(10) . ?
N4 C49 1.322(10) . ?
N4 C45 1.329(10) . ?
N5 C50 1.305(10) . ?
N5 C54 1.348(10) . ?
C1 C2 1.359(13) . ?
C1 C6 1.386(13) . ?
C2 C3 1.416(13) . ?
C3 C4 1.342(14) . ?
C4 C5 1.374(14) . ?
C5 C6 1.407(13) . ?
C8 C9 1.327(12) . ?
C8 C13 1.386(12) . ?
C9 C10 1.394(13) . ?
C10 C11 1.388(14) . ?
C11 C12 1.312(14) . ?
C12 C13 1.371(13) . ?
C15 C16 1.353(11) . ?
C15 C20 1.381(11) . ?
C16 C17 1.352(11) . ?
C17 C18 1.358(12) . ?
C18 C19 1.368(13) . ?
C19 C20 1.355(12) . ?
C22 C27 1.403(11) . ?
C22 C23 1.430(11) . ?
C23 C24 1.410(12) . ?
C24 C25 1.359(13) . ?
C25 C26 1.432(13) . ?
C26 C27 1.375(12) . ?
C29 C34 1.370(11) . ?
C29 C30 1.382(11) . ?
C30 C31 1.416(12) . ?
C31 C32 1.367(13) . ?
C32 C33 1.382(13) . ?
C33 C34 1.419(12) . ?
C35 C36 1.382(12) . ?
C36 C37 1.389(13) . ?
C37 C38 1.368(12) . ?
C38 C39 1.387(11) . ?
C39 C40 1.479(11) . ?
C40 C41 1.408(11) . ?
C41 C42 1.371(12) . ?
C42 C43 1.386(12) . ?
C43 C44 1.387(12) . ?
C45 C46 1.334(11) . ?
C46 C47 1.347(12) . ?
C47 C48 1.349(12) . ?
C48 C49 1.345(11) . ?
C49 C50 1.465(11) . ?
C50 C51 1.356(11) . ?
C51 C52 1.365(13) . ?
C52 C53 1.323(13) . ?
C53 C54 1.327(12) . ?
C55 Cl1 1.646(11) . ?
C55 Cl3 1.772(11) . ?
C55 Cl2 1.812(11) . ?
C56 Cl5 1.685(10) . ?
C56 Cl4 1.753(10) . ?
C56 Cl6 1.767(10) . ?
C57 Cl9 1.691(11) . ?
C57 Cl8 1.752(11) . ?
C57 Cl7 1.807(11) . ?
C58 Cl12 1.659(16) . ?
C58 Cl10 1.730(17) . ?
C58 Cl11 1.848(18) . ?
