#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305770.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_4305770
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Joel T. Mague'
'Heikki M. Tuononen'
_publ_section_title
;
New Tetraphosphane Ligands {(X2P)2NC6H4N(PX2)2} (X = Cl, F, OMe,
OC6H4OMe-o): Synthesis, Derivatization, Group 10 and 11 Metal Complexes and
Catalytic Investigations. DFT Calculations on Intermolecular P...P
Interactions in Halo-Phosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7035
_journal_page_last               7047
_journal_paper_doi               10.1021/ic800724u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C74 H78 Cu4 I4 N8 O16 P4'
_chemical_formula_weight         2221.08
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.402(1)
_cell_angle_beta                 92.990(1)
_cell_angle_gamma                98.442(1)
_cell_formula_units_Z            2
_cell_length_a                   10.120(1)
_cell_length_b                   13.781(1)
_cell_length_c                   31.671(3)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.15
_cell_volume                     4310.0(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31953
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinABS (Sheldrick, 2007a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         14276
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.245
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+23.3621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                12774
_reflns_number_total             14276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800724u-file001_8.cif
_cod_data_source_block           msb251_0m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4309.5(8)
_cod_database_code               4305770
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.08914(7) -0.07190(5) 0.20009(2) 0.03564(19) Uani 1 1 d . . .
I2 I 0.68909(7) 0.00155(6) 0.20934(2) 0.0395(2) Uani 1 1 d . . .
Cu1 Cu 0.82415(13) -0.12355(9) 0.16612(4) 0.0310(3) Uani 1 1 d . . .
Cu2 Cu 0.93679(13) 0.06823(9) 0.18967(4) 0.0320(3) Uani 1 1 d . . .
P1 P 0.8312(2) -0.11557(19) 0.09758(8) 0.0230(6) Uani 1 1 d . . .
P2 P 0.9589(2) 0.09269(19) 0.12264(8) 0.0223(6) Uani 1 1 d . . .
O1 O 0.6957(6) -0.1306(5) 0.0659(2) 0.0301(17) Uani 1 1 d . . .
O2 O 0.5465(8) -0.2380(6) 0.1142(3) 0.057(3) Uani 1 1 d . . .
O3 O 0.9021(6) -0.1981(5) 0.0699(2) 0.0292(17) Uani 1 1 d . . .
O4 O 0.7001(7) -0.3533(5) 0.0541(3) 0.047(2) Uani 1 1 d . . .
O5 O 1.1115(6) 0.1277(5) 0.1123(2) 0.0266(16) Uani 1 1 d . . .
O6 O 1.1355(8) 0.3021(5) 0.1655(3) 0.044(2) Uani 1 1 d . . .
O7 O 0.8907(6) 0.1749(5) 0.1003(2) 0.0261(16) Uani 1 1 d . . .
O8 O 0.6962(7) 0.2043(5) 0.0483(2) 0.0343(18) Uani 1 1 d . . .
N1 N 0.9204(7) -0.0104(6) 0.0844(2) 0.0210(18) Uani 1 1 d . . .
N2 N 0.7924(9) -0.2539(7) 0.1862(3) 0.043(2) Uani 1 1 d . . .
N3 N 1.0174(9) 0.1755(7) 0.2382(3) 0.036(2) Uani 1 1 d . . .
C1 C 0.5794(10) -0.0972(8) 0.0813(3) 0.031(3) Uani 1 1 d . . .
C2 C 0.5453(11) -0.0131(9) 0.0705(4) 0.047(3) Uani 1 1 d . . .
H2 H 0.6017 0.0257 0.0541 0.057 Uiso 1 1 calc R . .
C3 C 0.4237(11) 0.0170(9) 0.0838(5) 0.053(4) Uani 1 1 d . . .
H3 H 0.3964 0.0755 0.0760 0.064 Uiso 1 1 calc R . .
C4 C 0.3472(11) -0.0395(11) 0.1079(4) 0.053(4) Uani 1 1 d . . .
H4 H 0.2654 -0.0202 0.1168 0.064 Uiso 1 1 calc R . .
C5 C 0.3852(11) -0.1228(9) 0.1195(4) 0.041(3) Uani 1 1 d . . .
H5 H 0.3314 -0.1593 0.1373 0.050 Uiso 1 1 calc R . .
C6 C 0.5004(10) -0.1556(9) 0.1059(4) 0.039(3) Uani 1 1 d . . .
C7 C 0.4675(17) -0.3016(13) 0.1410(6) 0.102(6) Uani 1 1 d U . .
H7A H 0.4527 -0.2611 0.1680 0.153 Uiso 1 1 calc R . .
H7B H 0.5168 -0.3547 0.1471 0.153 Uiso 1 1 calc R . .
H7C H 0.3809 -0.3308 0.1257 0.153 Uiso 1 1 calc R . .
C8 C 0.9147(7) -0.2869(4) 0.0842(2) 0.029(2) Uani 1 1 d G . .
C9 C 1.0341(6) -0.2949(5) 0.1062(3) 0.045(3) Uani 1 1 d G . .
H9 H 1.1035 -0.2392 0.1122 0.054 Uiso 1 1 calc R . .
C10 C 1.0521(6) -0.3843(6) 0.1193(3) 0.059(4) Uani 1 1 d G . .
H10 H 1.1337 -0.3898 0.1343 0.070 Uiso 1 1 calc R . .
C11 C 0.9507(8) -0.4658(4) 0.1104(3) 0.056(4) Uani 1 1 d G . .
H11 H 0.9630 -0.5269 0.1194 0.067 Uiso 1 1 calc R . .
C12 C 0.8312(7) -0.4578(4) 0.0884(2) 0.038(3) Uani 1 1 d G . .
H12 H 0.7619 -0.5135 0.0823 0.045 Uiso 1 1 calc R . .
C13 C 0.8132(6) -0.3684(5) 0.0753(2) 0.035(3) Uani 1 1 d G . .
C14 C 0.5890(12) -0.4271(10) 0.0476(5) 0.073(5) Uani 1 1 d . . .
H14A H 0.6116 -0.4868 0.0305 0.110 Uiso 1 1 calc R . .
H14B H 0.5156 -0.4040 0.0325 0.110 Uiso 1 1 calc R . .
H14C H 0.5611 -0.4428 0.0754 0.110 Uiso 1 1 calc R . .
C15 C 0.9612(9) -0.0053(7) 0.0412(3) 0.022(2) Uani 1 1 d . . .
C16 C 1.0694(9) -0.0489(7) 0.0267(3) 0.025(2) Uani 1 1 d . . .
H16 H 1.1171 -0.0830 0.0449 0.030 Uiso 1 1 calc R . .
C17 C 0.8936(9) 0.0426(7) 0.0132(3) 0.024(2) Uani 1 1 d . . .
H17 H 0.8188 0.0720 0.0225 0.029 Uiso 1 1 calc R . .
C18 C 1.1643(6) 0.2145(4) 0.0980(2) 0.027(2) Uani 1 1 d G . .
C19 C 1.2048(6) 0.2098(4) 0.0566(2) 0.032(3) Uani 1 1 d G . .
H19 H 1.1926 0.1479 0.0380 0.039 Uiso 1 1 calc R . .
C20 C 1.2634(7) 0.2955(6) 0.0423(2) 0.046(3) Uani 1 1 d G . .
H20 H 1.2911 0.2923 0.0140 0.055 Uiso 1 1 calc R . .
C21 C 1.2814(6) 0.3861(5) 0.0694(3) 0.052(4) Uani 1 1 d G . .
H21 H 1.3214 0.4447 0.0596 0.063 Uiso 1 1 calc R . .
C22 C 1.2408(7) 0.3909(4) 0.1108(3) 0.047(3) Uani 1 1 d G . .
H22 H 1.2531 0.4527 0.1294 0.056 Uiso 1 1 calc R . .
C23 C 1.1823(7) 0.3051(5) 0.12511(18) 0.034(3) Uani 1 1 d G . .
C24 C 1.1435(14) 0.3918(8) 0.1940(4) 0.058(4) Uani 1 1 d . . .
H24A H 1.2327 0.4083 0.2091 0.087 Uiso 1 1 calc R . .
H24B H 1.0755 0.3843 0.2147 0.087 Uiso 1 1 calc R . .
H24C H 1.1277 0.4450 0.1778 0.087 Uiso 1 1 calc R . .
C25 C 0.7938(5) 0.2270(4) 0.11804(18) 0.021(2) Uani 1 1 d G . .
C26 C 0.7979(6) 0.2647(5) 0.16136(17) 0.031(3) Uani 1 1 d G . .
H26 H 0.8676 0.2534 0.1805 0.038 Uiso 1 1 calc R . .
C27 C 0.7002(7) 0.3188(5) 0.17671(16) 0.041(3) Uani 1 1 d G . .
H27 H 0.7030 0.3445 0.2063 0.050 Uiso 1 1 calc R . .
C28 C 0.5982(6) 0.3352(5) 0.1488(2) 0.038(3) Uani 1 1 d G . .
H28 H 0.5314 0.3722 0.1592 0.045 Uiso 1 1 calc R . .
C29 C 0.5941(5) 0.2976(5) 0.1054(2) 0.040(3) Uani 1 1 d G . .
H29 H 0.5244 0.3089 0.0863 0.048 Uiso 1 1 calc R . .
C30 C 0.6918(6) 0.2435(5) 0.09008(15) 0.026(2) Uani 1 1 d G . .
C31 C 0.5895(12) 0.2142(10) 0.0187(4) 0.052(3) Uani 1 1 d . . .
H31A H 0.5035 0.1905 0.0294 0.078 Uiso 1 1 calc R . .
H31B H 0.5982 0.1747 -0.0091 0.078 Uiso 1 1 calc R . .
H31C H 0.5937 0.2842 0.0154 0.078 Uiso 1 1 calc R . .
C32 C 0.7978(13) -0.3285(9) 0.1954(4) 0.049(3) Uani 1 1 d . . .
C33 C 0.8065(19) -0.4231(10) 0.2087(5) 0.102(6) Uani 1 1 d . . .
H33A H 0.9008 -0.4310 0.2127 0.153 Uiso 1 1 calc R . .
H33B H 0.7599 -0.4765 0.1868 0.153 Uiso 1 1 calc R . .
H33C H 0.7646 -0.4261 0.2358 0.153 Uiso 1 1 calc R . .
C34 C 1.0693(10) 0.2280(8) 0.2664(4) 0.032(3) Uani 1 1 d . . .
C35 C 1.1416(11) 0.3009(8) 0.3018(4) 0.042(3) Uani 1 1 d . . .
H35A H 1.2151 0.2729 0.3144 0.063 Uiso 1 1 calc R . .
H35B H 1.0798 0.3168 0.3237 0.063 Uiso 1 1 calc R . .
H35C H 1.1779 0.3615 0.2908 0.063 Uiso 1 1 calc R . .
I3 I 0.46515(8) 0.52390(6) 0.27457(3) 0.0485(2) Uani 1 1 d . . .
I4 I 0.82211(7) 0.41861(5) 0.30677(3) 0.03628(19) Uani 1 1 d . . .
Cu3 Cu 0.68962(12) 0.56686(9) 0.32788(4) 0.0284(3) Uani 1 1 d . . .
Cu4 Cu 0.55459(12) 0.37717(9) 0.31135(4) 0.0292(3) Uani 1 1 d . . .
P3 P 0.6128(2) 0.58579(18) 0.39166(8) 0.0212(6) Uani 1 1 d . . .
P4 P 0.5205(2) 0.37161(18) 0.37921(8) 0.0206(6) Uani 1 1 d . . .
O9 O 0.4862(6) 0.6458(4) 0.3995(2) 0.0250(16) Uani 1 1 d . . .
O10 O 0.4410(7) 0.7607(5) 0.4693(2) 0.0336(18) Uani 1 1 d . . .
O11 O 0.7130(6) 0.6475(5) 0.4315(2) 0.0292(17) Uani 1 1 d . . .
O12 O 0.8446(7) 0.8250(6) 0.4272(3) 0.046(2) Uani 1 1 d . . .
O13 O 0.6045(6) 0.3042(4) 0.4050(2) 0.0233(15) Uani 1 1 d . . .
O14 O 0.8483(7) 0.3279(5) 0.4425(2) 0.0377(19) Uani 1 1 d . . .
O15 O 0.3712(6) 0.3333(4) 0.3928(2) 0.0249(16) Uani 1 1 d . . .
O16 O 0.3247(7) 0.1558(5) 0.3431(2) 0.0346(18) Uani 1 1 d . . .
N4 N 0.5516(7) 0.4816(5) 0.4119(2) 0.0201(18) Uani 1 1 d . . .
N5 N 0.7905(9) 0.6907(7) 0.3113(3) 0.037(2) Uani 1 1 d . . .
N6 N 0.4837(8) 0.2660(6) 0.2639(3) 0.035(2) Uani 1 1 d . . .
C36 C 0.5038(9) 0.7484(7) 0.3989(3) 0.027(2) Uani 1 1 d . . .
C37 C 0.5395(10) 0.7868(8) 0.3637(4) 0.033(3) Uani 1 1 d . . .
H37 H 0.5540 0.7439 0.3386 0.039 Uiso 1 1 calc R . .
C38 C 0.5553(11) 0.8886(8) 0.3637(4) 0.041(3) Uani 1 1 d . . .
H38 H 0.5783 0.9152 0.3385 0.049 Uiso 1 1 calc R . .
C39 C 0.5375(11) 0.9508(8) 0.4003(4) 0.041(3) Uani 1 1 d . . .
H39 H 0.5525 1.0207 0.4009 0.049 Uiso 1 1 calc R . .
C40 C 0.4975(11) 0.9114(8) 0.4366(4) 0.043(3) Uani 1 1 d . . .
H40 H 0.4815 0.9543 0.4615 0.051 Uiso 1 1 calc R . .
C41 C 0.4806(10) 0.8075(7) 0.4364(3) 0.029(2) Uani 1 1 d . . .
C42 C 0.3965(11) 0.8190(8) 0.5048(3) 0.038(3) Uani 1 1 d . . .
H42A H 0.4713 0.8686 0.5188 0.057 Uiso 1 1 calc R . .
H42B H 0.3631 0.7760 0.5253 0.057 Uiso 1 1 calc R . .
H42C H 0.3245 0.8526 0.4950 0.057 Uiso 1 1 calc R . .
C43 C 0.8502(9) 0.6555(8) 0.4277(4) 0.033(3) Uani 1 1 d . . .
C44 C 0.9149(10) 0.5755(9) 0.4250(4) 0.039(3) Uani 1 1 d . . .
H44 H 0.8649 0.5111 0.4239 0.047 Uiso 1 1 calc R . .
C45 C 1.0503(13) 0.5863(12) 0.4239(5) 0.070(4) Uani 1 1 d . . .
H45 H 1.0946 0.5299 0.4225 0.084 Uiso 1 1 calc R . .
C46 C 1.1237(14) 0.6802(13) 0.4248(6) 0.091(6) Uani 1 1 d . . .
H46 H 1.2182 0.6877 0.4236 0.109 Uiso 1 1 calc R . .
C47 C 1.0590(13) 0.7636(11) 0.4276(4) 0.062(4) Uani 1 1 d . . .
H47 H 1.1101 0.8279 0.4297 0.074 Uiso 1 1 calc R . .
C48 C 0.9195(11) 0.7526(10) 0.4272(4) 0.046(3) Uani 1 1 d . . .
C49 C 0.9111(14) 0.9245(9) 0.4286(5) 0.073(5) Uani 1 1 d . . .
H49A H 0.9628 0.9468 0.4563 0.110 Uiso 1 1 calc R . .
H49B H 0.8445 0.9682 0.4251 0.110 Uiso 1 1 calc R . .
H49C H 0.9716 0.9268 0.4055 0.110 Uiso 1 1 calc R . .
C50 C 0.5255(9) 0.4906(6) 0.4564(3) 0.019(2) Uani 1 1 d . . .
C51 C 0.6138(8) 0.4642(6) 0.4863(3) 0.019(2) Uani 1 1 d . . .
H51 H 0.6924 0.4398 0.4771 0.023 Uiso 1 1 calc R . .
C52 C 0.5892(9) 0.4726(7) 0.5287(3) 0.024(2) Uani 1 1 d . . .
H52 H 0.6505 0.4534 0.5485 0.029 Uiso 1 1 calc R . .
C53 C 0.6964(6) 0.2477(4) 0.3865(2) 0.026(2) Uani 1 1 d G . .
C54 C 0.6635(5) 0.1803(5) 0.3490(2) 0.033(3) Uani 1 1 d G . .
H54 H 0.5770 0.1730 0.3346 0.039 Uiso 1 1 calc R . .
C55 C 0.7572(7) 0.1237(5) 0.33243(19) 0.054(4) Uani 1 1 d G . .
H55 H 0.7347 0.0777 0.3068 0.065 Uiso 1 1 calc R . .
C56 C 0.8838(6) 0.1345(5) 0.3534(2) 0.041(3) Uani 1 1 d G . .
H56 H 0.9479 0.0958 0.3421 0.049 Uiso 1 1 calc R . .
C57 C 0.9167(5) 0.2018(5) 0.3910(2) 0.041(3) Uani 1 1 d G . .
H57 H 1.0032 0.2092 0.4053 0.050 Uiso 1 1 calc R . .
C58 C 0.8230(6) 0.2584(4) 0.40754(18) 0.028(2) Uani 1 1 d G . .
C59 C 0.9779(12) 0.3387(11) 0.4646(5) 0.071(4) Uani 1 1 d . . .
H59A H 0.9837 0.2809 0.4789 0.107 Uiso 1 1 calc R . .
H59B H 0.9919 0.3991 0.4859 0.107 Uiso 1 1 calc R . .
H59C H 1.0467 0.3434 0.4440 0.107 Uiso 1 1 calc R . .
C60 C 0.3314(6) 0.2499(4) 0.4108(2) 0.026(2) Uani 1 1 d G . .
C61 C 0.3121(6) 0.2593(4) 0.45421(19) 0.033(3) Uani 1 1 d G . .
H61 H 0.3324 0.3226 0.4717 0.039 Uiso 1 1 calc R . .
C62 C 0.2632(7) 0.1762(5) 0.47213(16) 0.041(3) Uani 1 1 d G . .
H62 H 0.2500 0.1826 0.5018 0.049 Uiso 1 1 calc R . .
C63 C 0.2335(7) 0.0836(4) 0.4466(2) 0.036(3) Uani 1 1 d G . .
H63 H 0.2001 0.0268 0.4588 0.043 Uiso 1 1 calc R . .
C64 C 0.2528(7) 0.0742(4) 0.4031(2) 0.035(3) Uani 1 1 d G . .
H64 H 0.2325 0.0109 0.3857 0.043 Uiso 1 1 calc R . .
C65 C 0.3017(6) 0.1573(5) 0.38522(16) 0.032(3) Uani 1 1 d G . .
C66 C 0.2923(13) 0.0661(8) 0.3154(4) 0.054(4) Uani 1 1 d . . .
H66A H 0.3368 0.0155 0.3265 0.080 Uiso 1 1 calc R . .
H66B H 0.3222 0.0746 0.2870 0.080 Uiso 1 1 calc R . .
H66C H 0.1950 0.0450 0.3131 0.080 Uiso 1 1 calc R . .
C67 C 0.8294(11) 0.7663(8) 0.3052(4) 0.037(3) Uani 1 1 d . . .
C68 C 0.8755(13) 0.8680(8) 0.2958(4) 0.052(3) Uani 1 1 d . . .
H68A H 0.8279 0.8773 0.2693 0.078 Uiso 1 1 calc R . .
H68B H 0.9720 0.8764 0.2925 0.078 Uiso 1 1 calc R . .
H68C H 0.8568 0.9171 0.3195 0.078 Uiso 1 1 calc R . .
C69 C 0.4439(10) 0.2146(7) 0.2331(3) 0.027(2) Uani 1 1 d . . .
C70 C 0.3883(12) 0.1514(9) 0.1944(3) 0.044(3) Uani 1 1 d . . .
H70A H 0.2918 0.1526 0.1910 0.067 Uiso 1 1 calc R . .
H70B H 0.4038 0.0834 0.1957 0.067 Uiso 1 1 calc R . .
H70C H 0.4312 0.1751 0.1700 0.067 Uiso 1 1 calc R . .
N7 N 0.2100(18) 0.6589(13) 0.2174(6) 0.039(5) Uani 0.50 1 d PU . .
C71 C 0.2826(19) 0.7240(15) 0.2307(6) 0.026(4) Uani 0.50 1 d PU . .
C72 C 0.379(2) 0.8054(15) 0.2513(7) 0.033(5) Uani 0.50 1 d PU . .
H72A H 0.3504 0.8304 0.2794 0.050 Uiso 0.50 1 calc PR . .
H72B H 0.3875 0.8584 0.2337 0.050 Uiso 0.50 1 calc PR . .
H72C H 0.4661 0.7831 0.2550 0.050 Uiso 0.50 1 calc PR . .
N8 N 0.1781(14) 0.8243(11) 0.3354(5) 0.016(3) Uani 0.50 1 d PU . .
C73 C 0.1631(18) 0.7433(15) 0.3288(7) 0.028(5) Uani 0.50 1 d PU . .
C74 C 0.144(2) 0.6346(15) 0.3184(7) 0.036(5) Uani 0.50 1 d PU . .
H74A H 0.1402 0.6151 0.2873 0.053 Uiso 0.50 1 calc PR . .
H74B H 0.0597 0.6065 0.3291 0.053 Uiso 0.50 1 calc PR . .
H74C H 0.2186 0.6095 0.3318 0.053 Uiso 0.50 1 calc PR . .
C75 C 0.8487(14) 0.3778(10) 0.9935(5) 0.056(4) Uani 1 1 d . . .
C76 C 0.9608(11) 0.3471(10) 1.0152(4) 0.056(4) Uani 1 1 d . . .
H76A H 1.0438 0.3721 1.0030 0.084 Uiso 1 1 calc R . .
H76B H 0.9489 0.2744 1.0116 0.084 Uiso 1 1 calc R . .
H76C H 0.9659 0.3739 1.0458 0.084 Uiso 1 1 calc R . .
N9 N 0.7603(13) 0.4062(11) 0.9769(5) 0.097(5) 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'
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
Cu2 I1 Cu1 59.07(4) . . ?
Cu1 I2 Cu2 61.16(4) . . ?
N2 Cu1 P1 120.4(3) . . ?
N2 Cu1 I2 110.2(3) . . ?
P1 Cu1 I2 115.80(9) . . ?
N2 Cu1 Cu2 143.3(3) . . ?
P1 Cu1 Cu2 93.29(8) . . ?
I2 Cu1 Cu2 60.31(4) . . ?
N2 Cu1 I1 95.9(3) . . ?
P1 Cu1 I1 105.25(8) . . ?
I2 Cu1 I1 106.08(5) . . ?
Cu2 Cu1 I1 58.62(4) . . ?
N3 Cu2 P2 119.7(3) . . ?
N3 Cu2 I2 106.7(3) . . ?
P2 Cu2 I2 116.42(8) . . ?
N3 Cu2 I1 100.3(3) . . ?
P2 Cu2 I1 104.28(8) . . ?
I2 Cu2 I1 107.58(5) . . ?
N3 Cu2 Cu1 146.6(3) . . ?
P2 Cu2 Cu1 93.07(8) . . ?
I2 Cu2 Cu1 58.52(4) . . ?
I1 Cu2 Cu1 62.31(4) . . ?
O3 P1 O1 96.5(4) . . ?
O3 P1 N1 99.7(4) . . ?
O1 P1 N1 102.1(4) . . ?
O3 P1 Cu1 116.4(3) . . ?
O1 P1 Cu1 121.8(3) . . ?
N1 P1 Cu1 116.4(3) . . ?
O5 P2 O7 97.5(3) . . ?
O5 P2 N1 99.0(4) . . ?
O7 P2 N1 101.7(4) . . ?
O5 P2 Cu2 114.0(3) . . ?
O7 P2 Cu2 124.4(3) . . ?
N1 P2 Cu2 116.0(3) . . ?
C1 O1 P1 119.9(6) . . ?
C6 O2 C7 117.9(10) . . ?
C8 O3 P1 120.8(5) . . ?
C13 O4 C14 119.8(9) . . ?
C18 O5 P2 128.0(5) . . ?
C23 O6 C24 118.7(8) . . ?
C25 O7 P2 124.5(5) . . ?
C30 O8 C31 118.0(8) . . ?
C15 N1 P2 119.1(6) . . ?
C15 N1 P1 121.8(6) . . ?
P2 N1 P1 119.1(4) . . ?
C32 N2 Cu1 167.0(10) . . ?
C34 N3 Cu2 172.9(9) . . ?
C2 C1 C6 122.3(10) . . ?
C2 C1 O1 119.2(10) . . ?
C6 C1 O1 118.5(10) . . ?
C1 C2 C3 119.1(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.7(12) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 121.3(11) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.2(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
O2 C6 C5 126.8(11) . . ?
O2 C6 C1 115.8(10) . . ?
C5 C6 C1 117.4(11) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 118.6(5) . . ?
O3 C8 C13 121.4(5) . . ?
C9 C8 C13 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O4 C13 C12 124.2(5) . . ?
O4 C13 C8 115.8(5) . . ?
C12 C13 C8 120.0 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 117.8(9) . . ?
C16 C15 N1 120.7(8) . . ?
C17 C15 N1 121.5(8) . . ?
C17 C16 C15 119.9(9) 2_755 . ?
C17 C16 H16 120.0 2_755 . ?
C15 C16 H16 120.0 . . ?
C16 C17 C15 122.3(9) 2_755 . ?
C16 C17 H17 118.8 2_755 . ?
C15 C17 H17 118.8 . . ?
O5 C18 C19 119.2(5) . . ?
O5 C18 C23 120.8(5) . . ?
C19 C18 C23 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 O6 124.5(6) . . ?
C18 C23 O6 115.5(6) . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 O7 123.1(5) . . ?
C30 C25 O7 116.9(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
O8 C30 C29 124.1(5) . . ?
O8 C30 C25 115.9(5) . . ?
C29 C30 C25 120.0 . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 177.9(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 176.6(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cu3 I3 Cu4 60.56(4) . . ?
Cu3 I4 Cu4 61.60(4) . . ?
N5 Cu3 P3 115.0(3) . . ?
N5 Cu3 I4 108.9(3) . . ?
P3 Cu3 I4 118.44(9) . . ?
N5 Cu3 I3 104.8(3) . . ?
P3 Cu3 I3 103.37(8) . . ?
I4 Cu3 I3 104.66(5) . . ?
N5 Cu3 Cu4 154.0(3) . . ?
P3 Cu3 Cu4 90.08(8) . . ?
I4 Cu3 Cu4 60.45(4) . . ?
I3 Cu3 Cu4 60.08(4) . . ?
N6 Cu4 P4 123.4(3) . . ?
N6 Cu4 I4 107.6(2) . . ?
P4 Cu4 I4 106.76(8) . . ?
N6 Cu4 I3 96.6(3) . . ?
P4 Cu4 I3 118.10(8) . . ?
I4 Cu4 I3 102.25(5) . . ?
N6 Cu4 Cu3 143.1(3) . . ?
P4 Cu4 Cu3 93.40(8) . . ?
I4 Cu4 Cu3 57.95(4) . . ?
I3 Cu4 Cu3 59.37(4) . . ?
O11 P3 O9 97.7(4) . . ?
O11 P3 N4 101.5(4) . . ?
O9 P3 N4 98.4(3) . . ?
O11 P3 Cu3 118.2(3) . . ?
O9 P3 Cu3 119.1(3) . . ?
N4 P3 Cu3 117.9(3) . . ?
O13 P4 O15 99.1(3) . . ?
O13 P4 N4 101.4(4) . . ?
O15 P4 N4 98.6(3) . . ?
O13 P4 Cu4 118.6(3) . . ?
O15 P4 Cu4 119.9(3) . . ?
N4 P4 Cu4 115.6(3) . . ?
C36 O9 P3 119.5(5) . . ?
C41 O10 C42 117.1(8) . . ?
C43 O11 P3 118.2(6) . . ?
C48 O12 C49 118.3(10) . . ?
C53 O13 P4 123.8(5) . . ?
C58 O14 C59 116.4(8) . . ?
C60 O15 P4 127.0(5) . . ?
C65 O16 C66 118.4(8) . . ?
C50 N4 P4 121.9(6) . . ?
C50 N4 P3 118.9(6) . . ?
P4 N4 P3 119.2(5) . . ?
C67 N5 Cu3 168.2(9) . . ?
C69 N6 Cu4 169.0(9) . . ?
C37 C36 C41 122.2(10) . . ?
C37 C36 O9 121.6(9) . . ?
C41 C36 O9 116.2(9) . . ?
C36 C37 C38 120.6(11) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.6(11) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.0(10) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.1(11) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
O10 C41 C36 117.2(9) . . ?
O10 C41 C40 125.4(10) . . ?
C36 C41 C40 117.4(10) . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 O11 122.2(9) . . ?
C44 C43 C48 121.7(10) . . ?
O11 C43 C48 116.1(10) . . ?
C43 C44 C45 120.9(11) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 119.8(14) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.2(13) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.2(13) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
O12 C48 C47 126.4(12) . . ?
O12 C48 C43 116.6(10) . . ?
C47 C48 C43 117.0(12) . . ?
O12 C49 H49A 109.5 . . ?
O12 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O12 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C52 117.8(8) . 2_666 ?
C51 C50 N4 120.9(8) . . ?
C52 C50 N4 121.3(9) 2_666 . ?
C52 C51 C50 121.1(8) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C50 121.2(9) . 2_666 ?
C51 C52 H52 119.4 . . ?
C50 C52 H52 119.4 2_666 . ?
C54 C53 C58 120.0 . . ?
C54 C53 O13 122.1(5) . . ?
C58 C53 O13 117.9(5) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
O14 C58 C57 123.8(5) . . ?
O14 C58 C53 116.1(5) . . ?
C57 C58 C53 120.0 . . ?
O14 C59 H59A 109.5 . . ?
O14 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O14 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O15 C60 C61 119.6(5) . . ?
O15 C60 C65 120.3(5) . . ?
C61 C60 C65 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
O16 C65 C64 124.5(5) . . ?
O16 C65 C60 115.5(5) . . ?
C64 C65 C60 120.0 . . ?
O16 C66 H66A 109.5 . . ?
O16 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O16 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 C68 177.2(14) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N6 C69 C70 177.5(12) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C71 C72 175(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C73 C74 178(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N9 C75 C76 177.3(18) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
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 Cu2 2.6873(14) . ?
I1 Cu1 2.7873(15) . ?
I2 Cu1 2.6287(15) . ?
I2 Cu2 2.6776(15) . ?
Cu1 N2 1.981(10) . ?
Cu1 P1 2.194(3) . ?
Cu1 Cu2 2.7001(18) . ?
Cu2 N3 2.015(9) . ?
Cu2 P2 2.215(3) . ?
P1 O3 1.610(7) . ?
P1 O1 1.625(7) . ?
P1 N1 1.708(8) . ?
P2 O5 1.614(6) . ?
P2 O7 1.636(7) . ?
P2 N1 1.709(8) . ?
O1 C1 1.410(12) . ?
O2 C6 1.344(13) . ?
O2 C7 1.489(16) . ?
O3 C8 1.386(8) . ?
O4 C13 1.354(9) . ?
O4 C14 1.386(12) . ?
O5 C18 1.385(8) . ?
O6 C23 1.392(9) . ?
O6 C24 1.407(12) . ?
O7 C25 1.394(7) . ?
O8 C30 1.360(8) . ?
O8 C31 1.428(12) . ?
N1 C15 1.459(11) . ?
N2 C32 1.115(13) . ?
N3 C34 1.117(13) . ?
C1 C2 1.343(15) . ?
C1 C6 1.395(14) . ?
C2 C3 1.419(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(15) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.391(12) . ?
C15 C17 1.391(13) . ?
C16 C17 1.347(13) 2_755 ?
C16 H16 0.9500 . ?
C17 C16 1.347(13) 2_755 ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.442(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.473(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
I3 Cu3 2.6971(15) . ?
I3 Cu4 2.7168(15) . ?
I4 Cu3 2.6300(14) . ?
I4 Cu4 2.6994(14) . ?
Cu3 N5 2.008(9) . ?
Cu3 P3 2.196(3) . ?
Cu3 Cu4 2.7297(18) . ?
Cu4 N6 2.002(9) . ?
Cu4 P4 2.205(3) . ?
P3 O11 1.626(7) . ?
P3 O9 1.634(6) . ?
P3 N4 1.705(8) . ?
P4 O13 1.623(7) . ?
P4 O15 1.627(6) . ?
P4 N4 1.684(8) . ?
O9 C36 1.401(11) . ?
O10 C41 1.352(11) . ?
O10 C42 1.417(12) . ?
O11 C43 1.390(11) . ?
O12 C48 1.340(14) . ?
O12 C49 1.429(13) . ?
O13 C53 1.396(7) . ?
O14 C58 1.340(8) . ?
O14 C59 1.431(13) . ?
O15 C60 1.373(7) . ?
O16 C65 1.365(8) . ?
O16 C66 1.393(12) . ?
N4 C50 1.436(11) . ?
N5 C67 1.108(12) . ?
N6 C69 1.136(12) . ?
C36 C37 1.346(14) . ?
C36 C41 1.390(14) . ?
C37 C38 1.389(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.415(14) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.357(14) . ?
C43 C48 1.419(15) . ?
C44 C45 1.360(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(16) . ?
C47 H47 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.391(13) . ?
C50 C52 1.409(12) 2_666 ?
C51 C52 1.372(13) . ?
C51 H51 0.9500 . ?
C52 C50 1.409(12) 2_666 ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.487(15) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.432(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N7 C71 1.09(2) . ?
C71 C72 1.43(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N8 C73 1.09(2) . ?
C73 C74 1.47(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 N9 1.159(16) . ?
C75 C76 1.444(17) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
