#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302021.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_4302021
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Joel T. Mague'
_publ_section_title
;
Group 11 Metal Chemistry of a Tetradentate Ligand,
Phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3768
_journal_page_last               3782
_journal_paper_doi               10.1021/ic900085e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'2(C82 H76 Cu4 I4 N6 O16 P4), 3(C2 H3 N), 0.5(C2 H3 N), 0.5(C2 H3 N)'
_chemical_formula_sum            'C172 H163 Cu8 I8 N16 O32 P8'
_chemical_formula_weight         4737.55
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.878(1)
_cell_angle_beta                 100.200(1)
_cell_angle_gamma                105.222(1)
_cell_formula_units_Z            2
_cell_length_a                   17.484(1)
_cell_length_b                   24.135(2)
_cell_length_c                   25.987(2)
_cell_measurement_reflns_used    7887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.41
_cell_volume                     9255.7(12)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            133988
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4678
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.319
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2245
_refine_ls_number_reflns         34555
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0488
_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)+(0.0651P)²+38.8422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                24586
_reflns_number_total             34555
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic900085e_si_001_03.cif
_cod_data_source_block           msb332_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_database_code               4302021
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 1.34386(3) 0.45887(2) 0.98623(2) 0.03851(13) Uani 1 1 d . . .
I2 I 1.25954(3) 0.32478(2) 0.80510(2) 0.03259(12) Uani 1 1 d . . .
I3 I 0.52925(3) 0.03447(2) 0.92528(2) 0.03335(12) Uani 1 1 d . . .
I4 I 0.45221(3) 0.17823(2) 0.89817(2) 0.02849(11) Uani 1 1 d . . .
Cu1 Cu 1.21986(5) 0.37267(4) 0.90013(4) 0.02612(18) Uani 1 1 d . . .
Cu2 Cu 1.15207(5) 0.37733(4) 0.78942(4) 0.02385(18) Uani 1 1 d . . .
Cu3 Cu 0.56329(5) 0.12729(4) 0.90182(4) 0.02457(18) Uani 1 1 d . . .
Cu4 Cu 0.47686(5) 0.13622(4) 0.79478(4) 0.02671(19) Uani 1 1 d . . .
P1 P 1.09213(10) 0.32716(7) 0.89643(7) 0.0182(3) Uani 1 1 d . . .
P2 P 1.02829(10) 0.34396(8) 0.79411(7) 0.0204(3) Uani 1 1 d . . .
P3 P 0.68167(10) 0.17393(8) 0.89420(7) 0.0194(3) Uani 1 1 d . A .
P4 P 0.59788(11) 0.17512(9) 0.78690(8) 0.0267(4) Uani 1 1 d . A .
O1 O 1.0630(2) 0.3565(2) 0.95410(18) 0.0207(9) Uani 1 1 d . . .
O2 O 1.1266(3) 0.3704(2) 1.06008(19) 0.0282(10) Uani 1 1 d . . .
O3 O 1.0641(3) 0.2526(2) 0.88526(18) 0.0224(10) Uani 1 1 d . . .
O4 O 1.2252(3) 0.2675(2) 0.9212(2) 0.0276(10) Uani 1 1 d . . .
O5 O 0.9811(3) 0.3947(2) 0.8113(2) 0.0253(10) Uani 1 1 d . . .
O6 O 1.0276(3) 0.5142(2) 0.8891(2) 0.0336(11) Uani 1 1 d . . .
O7 O 0.9552(3) 0.2885(2) 0.73381(19) 0.0241(10) Uani 1 1 d . . .
O8 O 0.8963(4) 0.2665(3) 0.6254(2) 0.0536(16) Uani 1 1 d . . .
O9 O 0.7379(3) 0.2446(2) 0.94920(18) 0.0218(9) Uani 1 1 d . . .
O10 O 0.6611(3) 0.2233(2) 1.0228(2) 0.0324(11) Uani 1 1 d . . .
O11 O 0.7529(3) 0.1423(2) 0.89386(19) 0.0230(10) Uani 1 1 d D . .
O13 O 0.6196(3) 0.1270(2) 0.7328(2) 0.0400(13) Uani 1 1 d D . .
O15 O 0.6202(3) 0.2369(2) 0.7731(2) 0.0304(11) Uani 1 1 d . . .
O16 O 0.6235(3) 0.3081(2) 0.8837(2) 0.0279(10) Uani 1 1 d . B .
N1 N 1.0113(3) 0.3147(2) 0.8420(2) 0.0185(11) Uani 1 1 d . . .
N2 N 1.1999(3) 0.4754(3) 0.8205(2) 0.0265(13) Uani 1 1 d . . .
N3 N 1.1500(3) 0.3804(3) 0.7113(2) 0.0258(12) Uani 1 1 d . . .
N4 N 0.6851(3) 0.1946(2) 0.8394(2) 0.0187(11) Uani 1 1 d . . .
N5 N 0.3677(3) 0.1286(3) 0.7416(2) 0.0268(13) Uani 1 1 d . . .
N6 N 0.4207(4) 0.0366(3) 0.7479(2) 0.0293(13) Uani 1 1 d . . .
C1 C 1.1102(4) 0.4197(3) 0.9988(3) 0.0232(14) Uani 1 1 d . . .
C2 C 1.1202(4) 0.4719(3) 0.9880(3) 0.0283(15) Uani 1 1 d . . .
H2 H 1.0951 0.4663 0.9499 0.034 Uiso 1 1 calc R . .
C3 C 1.1685(5) 0.5341(3) 1.0345(3) 0.0335(17) Uani 1 1 d . . .
H3 H 1.1776 0.5710 1.0279 0.040 Uiso 1 1 calc R . .
C4 C 1.2020(5) 0.5407(3) 1.0889(3) 0.0364(18) Uani 1 1 d . . .
H4 H 1.2346 0.5827 1.1201 0.044 Uiso 1 1 calc R . .
C5 C 1.1900(4) 0.4880(3) 1.1001(3) 0.0336(17) Uani 1 1 d . . .
H5 H 1.2134 0.4940 1.1387 0.040 Uiso 1 1 calc R . .
C6 C 1.1435(4) 0.4263(3) 1.0547(3) 0.0267(15) Uani 1 1 d . . .
C7 C 1.1527(4) 0.3778(4) 1.1180(3) 0.0324(16) Uani 1 1 d . . .
H7A H 1.2137 0.3983 1.1343 0.049 Uiso 1 1 calc R . .
H7B H 1.1351 0.3352 1.1170 0.049 Uiso 1 1 calc R . .
H7C H 1.1274 0.4048 1.1428 0.049 Uiso 1 1 calc R . .
C8 C 1.0917(4) 0.2374(3) 0.9299(3) 0.0208(13) Uani 1 1 d . . .
C9 C 1.0354(4) 0.2147(3) 0.9546(3) 0.0242(14) Uani 1 1 d . . .
H9 H 0.9788 0.2106 0.9418 0.029 Uiso 1 1 calc R . .
C10 C 1.0614(5) 0.1978(3) 0.9983(3) 0.0323(16) Uani 1 1 d . . .
H10 H 1.0226 0.1815 1.0151 0.039 Uiso 1 1 calc R . .
C11 C 1.1436(5) 0.2051(4) 1.0170(3) 0.0377(18) Uani 1 1 d . . .
H11 H 1.1619 0.1943 1.0473 0.045 Uiso 1 1 calc R . .
C12 C 1.2001(5) 0.2279(3) 0.9921(3) 0.0333(17) Uani 1 1 d . . .
H12 H 1.2566 0.2322 1.0051 0.040 Uiso 1 1 calc R . .
C13 C 1.1751(4) 0.2445(3) 0.9486(3) 0.0242(14) Uani 1 1 d . . .
C14 C 1.3127(4) 0.2795(4) 0.9424(4) 0.0380(18) Uani 1 1 d . . .
H14A H 1.3358 0.3122 0.9838 0.057 Uiso 1 1 calc R . .
H14B H 1.3421 0.2952 0.9191 0.057 Uiso 1 1 calc R . .
H14C H 1.3199 0.2394 0.9388 0.057 Uiso 1 1 calc R . .
C15 C 0.9879(4) 0.4406(3) 0.7903(3) 0.0276(15) Uani 1 1 d . . .
C16 C 0.9682(4) 0.4235(4) 0.7309(3) 0.0354(17) Uani 1 1 d . . .
H16 H 0.9515 0.3797 0.7025 0.043 Uiso 1 1 calc R . .
C17 C 0.9732(5) 0.4714(4) 0.7137(4) 0.0414(19) Uani 1 1 d . . .
H17 H 0.9600 0.4606 0.6731 0.050 Uiso 1 1 calc R . .
C18 C 0.9969(5) 0.5340(4) 0.7545(4) 0.0400(19) Uani 1 1 d . . .
H18 H 1.0008 0.5664 0.7419 0.048 Uiso 1 1 calc R . .
C19 C 1.0155(4) 0.5516(4) 0.8140(4) 0.0352(18) Uani 1 1 d . . .
H19 H 1.0312 0.5955 0.8418 0.042 Uiso 1 1 calc R . .
C20 C 1.0110(4) 0.5042(3) 0.8327(3) 0.0284(15) Uani 1 1 d . . .
C21 C 1.0506(5) 0.5792(3) 0.9339(4) 0.0388(18) Uani 1 1 d . . .
H21A H 1.1020 0.6069 0.9330 0.058 Uiso 1 1 calc R . .
H21B H 1.0598 0.5799 0.9726 0.058 Uiso 1 1 calc R . .
H21C H 1.0056 0.5951 0.9269 0.058 Uiso 1 1 calc R . .
C22 C 0.9711(4) 0.2400(3) 0.6907(3) 0.0251(15) Uani 1 1 d . . .
C23 C 1.0152(4) 0.2053(3) 0.7037(3) 0.0253(15) Uani 1 1 d . . .
H23 H 1.0373 0.2145 0.7435 0.030 Uiso 1 1 calc R . .
C24 C 1.0278(5) 0.1571(3) 0.6594(3) 0.0354(17) Uani 1 1 d . . .
H24 H 1.0578 0.1325 0.6681 0.043 Uiso 1 1 calc R . .
C25 C 0.9954(5) 0.1456(4) 0.6016(3) 0.0393(19) Uani 1 1 d . . .
H25 H 1.0039 0.1128 0.5707 0.047 Uiso 1 1 calc R . .
C26 C 0.9515(6) 0.1802(4) 0.5884(3) 0.047(2) Uani 1 1 d . . .
H26 H 0.9298 0.1715 0.5487 0.057 Uiso 1 1 calc R . .
C27 C 0.9389(5) 0.2280(3) 0.6332(3) 0.0358(18) Uani 1 1 d . . .
C28 C 0.8719(8) 0.2603(5) 0.5669(4) 0.070(3) Uani 1 1 d . . .
H28A H 0.9215 0.2694 0.5544 0.105 Uiso 1 1 calc R . .
H28B H 0.8448 0.2910 0.5669 0.105 Uiso 1 1 calc R . .
H28C H 0.8329 0.2162 0.5398 0.105 Uiso 1 1 calc R . .
C29 C 1.2255(4) 0.5214(3) 0.8770(3) 0.0238(14) Uani 1 1 d . . .
H29 H 1.2308 0.5092 0.9076 0.029 Uiso 1 1 calc R . .
C30 C 1.2440(4) 0.5856(3) 0.8911(3) 0.0276(15) Uani 1 1 d . . .
H30 H 1.2610 0.6169 0.9311 0.033 Uiso 1 1 calc R . .
C31 C 1.2381(4) 0.6042(3) 0.8478(3) 0.0315(16) Uani 1 1 d . . .
H31 H 1.2519 0.6485 0.8573 0.038 Uiso 1 1 calc R . .
C32 C 1.2119(4) 0.5577(3) 0.7900(3) 0.0242(14) Uani 1 1 d . . .
H32 H 1.2067 0.5696 0.7591 0.029 Uiso 1 1 calc R . .
C33 C 1.1932(4) 0.4934(3) 0.7773(3) 0.0216(14) Uani 1 1 d . . .
C34 C 1.1666(4) 0.4404(3) 0.7163(3) 0.0226(14) Uani 1 1 d . . .
C35 C 1.1605(4) 0.4511(3) 0.6670(3) 0.0312(16) Uani 1 1 d . . .
H35 H 1.1729 0.4936 0.6710 0.037 Uiso 1 1 calc R . .
C36 C 1.1361(5) 0.3990(4) 0.6127(3) 0.0360(18) Uani 1 1 d . . .
H36 H 1.1300 0.4053 0.5785 0.043 Uiso 1 1 calc R . .
C37 C 1.1204(5) 0.3379(4) 0.6075(3) 0.0395(19) Uani 1 1 d . . .
H37 H 1.1050 0.3017 0.5701 0.047 Uiso 1 1 calc R . .
C38 C 1.1275(4) 0.3304(3) 0.6575(3) 0.0335(17) Uani 1 1 d . . .
H38 H 1.1161 0.2882 0.6541 0.040 Uiso 1 1 calc R . .
C39 C 0.9265(4) 0.2845(3) 0.8397(3) 0.0200(13) Uani 1 1 d . . .
C40 C 0.8856(4) 0.3218(3) 0.8691(3) 0.0211(13) Uani 1 1 d . A .
H40 H 0.9124 0.3674 0.8902 0.025 Uiso 1 1 calc R . .
C41 C 0.8054(4) 0.2924(3) 0.8677(3) 0.0215(14) Uani 1 1 d . . .
H41 H 0.7766 0.3177 0.8876 0.026 Uiso 1 1 calc R A .
C42 C 0.7672(4) 0.2257(3) 0.8373(3) 0.0188(13) Uani 1 1 d . A .
C43 C 0.8071(4) 0.1879(3) 0.8065(3) 0.0229(14) Uani 1 1 d . . .
H43 H 0.7800 0.1423 0.7848 0.027 Uiso 1 1 calc R A .
C44 C 0.8876(4) 0.2181(3) 0.8082(3) 0.0246(14) Uani 1 1 d . A .
H44 H 0.9161 0.1930 0.7875 0.029 Uiso 1 1 calc R . .
C45 C 0.7846(4) 0.2481(3) 1.0006(3) 0.0226(14) Uani 1 1 d . . .
C46 C 0.8702(4) 0.2634(3) 1.0122(3) 0.0309(16) Uani 1 1 d . . .
H46 H 0.8961 0.2715 0.9853 0.037 Uiso 1 1 calc R . .
C47 C 0.9174(5) 0.2670(4) 1.0625(3) 0.0387(19) Uani 1 1 d . . .
H47 H 0.9760 0.2777 1.0709 0.046 Uiso 1 1 calc R . .
C48 C 0.8775(6) 0.2548(4) 1.1009(4) 0.046(2) Uani 1 1 d . . .
H48 H 0.9093 0.2563 1.1354 0.055 Uiso 1 1 calc R . .
C49 C 0.7932(5) 0.2407(4) 1.0900(3) 0.042(2) Uani 1 1 d . . .
H49 H 0.7677 0.2336 1.1175 0.051 Uiso 1 1 calc R . .
C50 C 0.7444(5) 0.2367(3) 1.0392(3) 0.0309(16) Uani 1 1 d . . .
C51 C 0.6149(5) 0.2011(4) 1.0569(3) 0.042(2) Uani 1 1 d . . .
H51A H 0.6275 0.1647 1.0591 0.063 Uiso 1 1 calc R . .
H51B H 0.5549 0.1872 1.0378 0.063 Uiso 1 1 calc R . .
H51C H 0.6311 0.2364 1.0967 0.063 Uiso 1 1 calc R . .
C52 C 0.7315(6) 0.0768(3) 0.8732(4) 0.022(2) Uani 0.525(5) 1 d PGDU A 1
C53 C 0.7576(6) 0.0570(3) 0.9145(3) 0.029(2) Uani 0.525(5) 1 d PGU A 1
C54 C 0.7422(6) -0.0081(4) 0.8974(4) 0.034(3) Uani 0.525(5) 1 d PGU A 1
H54 H 0.7601 -0.0216 0.9257 0.041 Uiso 0.525(5) 1 calc PR A 1
C55 C 0.7007(6) -0.0534(3) 0.8389(4) 0.038(3) Uani 0.525(5) 1 d PGU A 1
H55 H 0.6902 -0.0979 0.8272 0.046 Uiso 0.525(5) 1 calc PR A 1
C56 C 0.6746(6) -0.0336(3) 0.7976(3) 0.040(3) Uani 0.525(5) 1 d PGU A 1
H56 H 0.6462 -0.0646 0.7576 0.048 Uiso 0.525(5) 1 calc PR A 1
C57 C 0.6900(6) 0.0315(4) 0.8147(3) 0.026(2) Uani 0.525(5) 1 d PGDU A 1
O12 O 0.8003(7) 0.1055(4) 0.9711(4) 0.0379(18) Uani 0.525(5) 1 d PDU A 1
C58 C 0.8156(13) 0.0836(10) 1.0138(8) 0.073(4) Uani 0.525(5) 1 d PDU A 1
H58A H 0.8448 0.1209 1.0528 0.110 Uiso 0.525(5) 1 calc PR A 1
H58B H 0.8503 0.0574 1.0043 0.110 Uiso 0.525(5) 1 calc PR A 1
H58C H 0.7624 0.0574 1.0140 0.110 Uiso 0.525(5) 1 calc PR A 1
C52A C 0.7414(7) 0.0821(3) 0.8927(4) 0.022(2) Uani 0.475(5) 1 d PGDU A 2
C53A C 0.7050(7) 0.0270(4) 0.8387(3) 0.029(2) Uani 0.475(5) 1 d PGU A 2
C54A C 0.7011(7) -0.0328(4) 0.8350(4) 0.034(3) Uani 0.475(5) 1 d PGU A 2
H54A H 0.6762 -0.0704 0.7981 0.041 Uiso 0.475(5) 1 calc PR A 2
C55A C 0.7337(7) -0.0374(4) 0.8854(5) 0.038(3) Uani 0.475(5) 1 d PGU A 2
H55A H 0.7310 -0.0782 0.8829 0.046 Uiso 0.475(5) 1 calc PR A 2
C56A C 0.7701(7) 0.0177(5) 0.9394(4) 0.040(3) Uani 0.475(5) 1 d PGU A 2
H56A H 0.7923 0.0145 0.9738 0.048 Uiso 0.475(5) 1 calc PR A 2
C57A C 0.7739(7) 0.0774(4) 0.9431(3) 0.026(2) Uani 0.475(5) 1 d PGDU A 2
O12A O 0.6757(7) 0.0380(5) 0.7922(4) 0.0379(18) Uani 0.475(5) 1 d PDU A 2
C58A C 0.6512(15) -0.0152(10) 0.7353(8) 0.073(4) Uani 0.475(5) 1 d PDU A 2
H58D H 0.6315 -0.0027 0.7053 0.110 Uiso 0.475(5) 1 calc PR A 2
H58E H 0.6061 -0.0517 0.7322 0.110 Uiso 0.475(5) 1 calc PR A 2
H58F H 0.6990 -0.0278 0.7293 0.110 Uiso 0.475(5) 1 calc PR A 2
C59 C 0.5860(7) 0.0987(6) 0.6731(4) 0.070(4) Uani 0.522(4) 1 d PGDU B 3
C60 C 0.5113(7) 0.0457(6) 0.6438(5) 0.043(3) Uani 0.522(4) 1 d PGU B 3
H60 H 0.4839 0.0276 0.6651 0.052 Uiso 0.522(4) 1 calc PR B 3
C61 C 0.4767(6) 0.0194(5) 0.5832(5) 0.079(5) Uani 0.522(4) 1 d PGU B 3
H61 H 0.4256 -0.0168 0.5631 0.095 Uiso 0.522(4) 1 calc PR B 3
C62 C 0.5167(8) 0.0459(6) 0.5519(4) 0.087(5) Uani 0.522(4) 1 d PGU B 3
H62 H 0.4931 0.0279 0.5105 0.104 Uiso 0.522(4) 1 calc PR B 3
C63 C 0.5914(8) 0.0989(6) 0.5812(5) 0.072(4) Uani 0.522(4) 1 d PGU B 3
H63 H 0.6188 0.1170 0.5599 0.086 Uiso 0.522(4) 1 calc PR B 3
C64 C 0.6260(6) 0.1252(5) 0.6418(5) 0.067(4) Uani 0.522(4) 1 d PGDU B 3
O14 O 0.7013(7) 0.1706(5) 0.6710(5) 0.055(2) Uani 0.522(4) 1 d PDU B 3
C65 C 0.7386(13) 0.1852(11) 0.6393(10) 0.087(5) Uani 0.522(4) 1 d PDU B 3
H65A H 0.7938 0.2186 0.6637 0.130 Uiso 0.522(4) 1 calc PR B 3
H65B H 0.7066 0.2018 0.6180 0.130 Uiso 0.522(4) 1 calc PR B 3
H65C H 0.7450 0.1469 0.6112 0.130 Uiso 0.522(4) 1 calc PR B 3
C59A C 0.5509(7) 0.0871(6) 0.6800(5) 0.070(4) Uani 0.478(4) 1 d PGDU B 4
C60A C 0.4886(8) 0.1054(5) 0.6580(5) 0.043(3) Uani 0.478(4) 1 d PGU B 4
H60A H 0.4919 0.1488 0.6769 0.052 Uiso 0.478(4) 1 calc PR B 4
C61A C 0.4217(7) 0.0600(7) 0.6082(6) 0.079(5) Uani 0.478(4) 1 d PGU B 4
H61A H 0.3791 0.0725 0.5931 0.095 Uiso 0.478(4) 1 calc PR B 4
C62A C 0.4169(8) -0.0035(6) 0.5804(5) 0.087(5) Uani 0.478(4) 1 d PGU B 4
H62A H 0.3711 -0.0345 0.5464 0.104 Uiso 0.478(4) 1 calc PR B 4
C63A C 0.4791(9) -0.0218(5) 0.6024(6) 0.072(4) Uani 0.478(4) 1 d PGU B 4
H63A H 0.4759 -0.0652 0.5834 0.086 Uiso 0.478(4) 1 calc PR B 4
C64A C 0.5461(8) 0.0235(7) 0.6522(6) 0.067(4) Uani 0.478(4) 1 d PGDU B 4
O14A O 0.6088(7) 0.0118(6) 0.6770(6) 0.055(2) Uani 0.478(4) 1 d PDU B 4
C65A C 0.6068(16) -0.0461(10) 0.6484(11) 0.087(5) Uani 0.478(4) 1 d PDU B 4
H65D H 0.6542 -0.0515 0.6697 0.130 Uiso 0.478(4) 1 calc PR B 4
H65E H 0.6102 -0.0534 0.6092 0.130 Uiso 0.478(4) 1 calc PR B 4
H65F H 0.5546 -0.0773 0.6446 0.130 Uiso 0.478(4) 1 calc PR B 4
C66 C 0.5755(4) 0.2775(3) 0.7837(3) 0.0290(16) Uani 1 1 d . B .
C67 C 0.5349(5) 0.2835(4) 0.7358(4) 0.042(2) Uani 1 1 d . . .
H67 H 0.5357 0.2584 0.6974 0.051 Uiso 1 1 calc R B .
C68 C 0.4938(5) 0.3262(4) 0.7450(4) 0.052(2) Uani 1 1 d . B .
H68 H 0.4656 0.3304 0.7128 0.062 Uiso 1 1 calc R . .
C69 C 0.4934(5) 0.3627(4) 0.8007(5) 0.049(2) Uani 1 1 d . . .
H69 H 0.4639 0.3915 0.8064 0.059 Uiso 1 1 calc R B .
C70 C 0.5360(5) 0.3584(4) 0.8493(4) 0.042(2) Uani 1 1 d . B .
H70 H 0.5361 0.3844 0.8877 0.051 Uiso 1 1 calc R . .
C71 C 0.5779(4) 0.3155(3) 0.8405(3) 0.0310(16) Uani 1 1 d . . .
C72 C 0.6214(5) 0.3415(3) 0.9419(3) 0.0360(17) Uani 1 1 d . . .
H72A H 0.6503 0.3880 0.9569 0.054 Uiso 1 1 calc R B .
H72B H 0.6493 0.3268 0.9674 0.054 Uiso 1 1 calc R . .
H72C H 0.5633 0.3327 0.9416 0.054 Uiso 1 1 calc R . .
C73 C 0.3437(5) 0.1759(4) 0.7416(3) 0.0346(17) Uani 1 1 d . . .
H73 H 0.3792 0.2192 0.7683 0.042 Uiso 1 1 calc R . .
C74 C 0.2677(6) 0.1642(4) 0.7035(3) 0.048(2) Uani 1 1 d . . .
H74 H 0.2524 0.1993 0.7040 0.057 Uiso 1 1 calc R . .
C75 C 0.2157(5) 0.1025(5) 0.6656(3) 0.049(2) Uani 1 1 d . . .
H75 H 0.1637 0.0938 0.6394 0.059 Uiso 1 1 calc R . .
C76 C 0.2401(4) 0.0526(4) 0.6661(3) 0.0375(18) Uani 1 1 d . . .
H76 H 0.2048 0.0090 0.6405 0.045 Uiso 1 1 calc R . .
C77 C 0.3162(4) 0.0672(3) 0.7040(3) 0.0275(15) Uani 1 1 d . . .
C78 C 0.3479(4) 0.0166(3) 0.7065(3) 0.0307(16) Uani 1 1 d . . .
C79 C 0.3056(6) -0.0479(4) 0.6665(4) 0.050(2) Uani 1 1 d . . .
H79 H 0.2534 -0.0616 0.6380 0.059 Uiso 1 1 calc R . .
C80 C 0.3410(8) -0.0918(4) 0.6691(4) 0.071(3) Uani 1 1 d . . .
H80 H 0.3133 -0.1363 0.6421 0.085 Uiso 1 1 calc R . .
C81 C 0.4171(7) -0.0710(5) 0.7111(4) 0.063(3) Uani 1 1 d . . .
H81 H 0.4430 -0.1006 0.7124 0.076 Uiso 1 1 calc R . .
C82 C 0.4543(5) -0.0064(4) 0.7509(3) 0.0398(19) Uani 1 1 d . . .
H82 H 0.5050 0.0080 0.7811 0.048 Uiso 1 1 calc R . .
I5 I 0.01779(4) 0.03659(2) 0.43804(2) 0.04742(15) Uani 1 1 d . . .
I6 I -0.07042(3) 0.17546(2) 0.42044(2) 0.03437(12) Uani 1 1 d . . .
I7 I 0.78621(3) 0.45084(2) 0.415681(19) 0.02662(11) Uani 1 1 d . . .
I8 I 0.67668(3) 0.30856(2) 0.238127(18) 0.02328(10) Uani 1 1 d . . .
Cu5 Cu 0.04879(5) 0.13182(4) 0.41684(4) 0.02786(19) Uani 1 1 d . . .
Cu6 Cu -0.05468(5) 0.12018(4) 0.31547(3) 0.02322(18) Uani 1 1 d . . .
Cu7 Cu 0.65487(5) 0.35983(4) 0.33952(3) 0.02092(17) Uani 1 1 d . . .
Cu8 Cu 0.56152(5) 0.35926(4) 0.23035(3) 0.02035(17) Uani 1 1 d . . .
P5 P 0.16427(10) 0.17622(8) 0.40317(7) 0.0218(4) Uani 1 1 d . . .
P6 P 0.05548(10) 0.16248(8) 0.29654(7) 0.0189(3) Uani 1 1 d . . .
P7 P 0.53546(10) 0.31765(7) 0.34972(7) 0.0181(3) Uani 1 1 d . . .
P8 P 0.44517(10) 0.31444(7) 0.24141(7) 0.0182(3) Uani 1 1 d . . .
O17 O 0.2340(3) 0.1433(2) 0.4011(2) 0.0272(10) Uani 1 1 d . . .
O18 O 0.3167(6) 0.1067(4) 0.4665(4) 0.106(3) Uani 1 1 d U . .
O19 O 0.2281(3) 0.2493(2) 0.44940(19) 0.0230(10) Uani 1 1 d . . .
O20 O 0.2137(3) 0.2150(3) 0.5335(2) 0.0450(14) Uani 1 1 d . . .
O21 O 0.0686(3) 0.1142(2) 0.23741(19) 0.0238(10) Uani 1 1 d . . .
O22 O 0.0712(3) -0.0014(2) 0.1861(2) 0.0372(12) Uani 1 1 d . . .
O23 O 0.0643(3) 0.2227(2) 0.28125(18) 0.0212(9) Uani 1 1 d . . .
O24 O 0.0831(3) 0.2946(2) 0.39495(19) 0.0257(10) Uani 1 1 d . . .
O25 O 0.5177(3) 0.2468(2) 0.34653(19) 0.0233(10) Uani 1 1 d . . .
O26 O 0.6809(3) 0.2654(2) 0.3692(2) 0.0305(11) Uani 1 1 d . . .
O27 O 0.5168(2) 0.3526(2) 0.41081(18) 0.0214(9) Uani 1 1 d . . .
O28 O 0.6435(3) 0.3930(2) 0.5046(2) 0.0341(12) Uani 1 1 d . . .
O29 O 0.3725(3) 0.2489(2) 0.18867(18) 0.0226(10) Uani 1 1 d . . .
O30 O 0.4717(3) 0.1842(2) 0.2011(2) 0.0257(10) Uani 1 1 d . . .
O31 O 0.3875(3) 0.3585(2) 0.25220(19) 0.0236(10) Uani 1 1 d . . .
O32 O 0.4021(3) 0.4760(2) 0.3174(2) 0.0347(12) Uani 1 1 d . . .
N7 N 0.1522(3) 0.1855(2) 0.3412(2) 0.0192(11) Uani 1 1 d . . .
N8 N -0.1060(3) 0.0198(2) 0.2691(2) 0.0255(12) Uani 1 1 d . . .
N9 N -0.1658(3) 0.1088(3) 0.2634(2) 0.0249(12) Uani 1 1 d . . .
N10 N 0.4448(3) 0.2996(2) 0.2994(2) 0.0184(11) Uani 1 1 d . . .
N11 N 0.5585(3) 0.3745(2) 0.1576(2) 0.0213(11) Uani 1 1 d . . .
N12 N 0.6049(3) 0.4593(2) 0.2704(2) 0.0224(12) Uani 1 1 d . . .
C83 C 0.2134(5) 0.0771(3) 0.3800(3) 0.0347(17) Uani 1 1 d . . .
C84 C 0.1576(4) 0.0321(3) 0.3256(3) 0.0321(16) Uani 1 1 d . . .
H84 H 0.1301 0.0462 0.3010 0.039 Uiso 1 1 calc R . .
C85 C 0.1406(5) -0.0333(3) 0.3061(4) 0.043(2) Uani 1 1 d . . .
H85 H 0.1008 -0.0640 0.2689 0.052 Uiso 1 1 calc R . .
C86 C 0.1815(7) -0.0530(5) 0.3410(5) 0.073(3) Uani 1 1 d U . .
H86 H 0.1691 -0.0979 0.3284 0.087 Uiso 1 1 calc R . .
C87 C 0.2410(9) -0.0087(6) 0.3944(6) 0.099(4) Uani 1 1 d U . .
H87 H 0.2714 -0.0230 0.4174 0.119 Uiso 1 1 calc R . .
C88 C 0.2567(7) 0.0575(5) 0.4148(5) 0.072(3) Uani 1 1 d U . .
C89 C 0.3712(12) 0.0910(9) 0.4993(8) 0.161(7) Uani 1 1 d U . .
H89A H 0.3407 0.0673 0.5172 0.241 Uiso 1 1 calc R . .
H89B H 0.4159 0.1307 0.5303 0.241 Uiso 1 1 calc R . .
H89C H 0.3954 0.0639 0.4736 0.241 Uiso 1 1 calc R . .
C90 C 0.3002(4) 0.2632(3) 0.4924(3) 0.0256(15) Uani 1 1 d . . .
C91 C 0.3760(4) 0.2945(3) 0.4907(3) 0.0312(16) Uani 1 1 d . . .
H91 H 0.3792 0.3061 0.4600 0.037 Uiso 1 1 calc R . .
C92 C 0.4488(5) 0.3095(4) 0.5333(4) 0.041(2) Uani 1 1 d . . .
H92 H 0.5018 0.3316 0.5324 0.050 Uiso 1 1 calc R . .
C93 C 0.4422(5) 0.2913(4) 0.5772(4) 0.045(2) Uani 1 1 d . . .
H93 H 0.4916 0.3006 0.6062 0.054 Uiso 1 1 calc R . .
C94 C 0.3653(5) 0.2600(3) 0.5799(3) 0.0393(19) Uani 1 1 d . . .
H94 H 0.3622 0.2485 0.6107 0.047 Uiso 1 1 calc R . .
C95 C 0.2929(5) 0.2457(3) 0.5372(3) 0.0328(17) Uani 1 1 d . . .
C96 C 0.2042(6) 0.1881(5) 0.5738(4) 0.066(3) Uani 1 1 d . . .
H96A H 0.2363 0.1598 0.5704 0.099 Uiso 1 1 calc R . .
H96B H 0.1451 0.1630 0.5644 0.099 Uiso 1 1 calc R . .
H96C H 0.2249 0.2231 0.6142 0.099 Uiso 1 1 calc R . .
C97 C 0.0008(4) 0.0689(3) 0.1872(3) 0.0268(15) Uani 1 1 d . . .
C98 C -0.0638(4) 0.0842(4) 0.1645(3) 0.0355(17) Uani 1 1 d . . .
H98 H -0.0643 0.1266 0.1828 0.043 Uiso 1 1 calc R . .
C99 C -0.1281(4) 0.0358(4) 0.1140(3) 0.0386(19) Uani 1 1 d . . .
H99 H -0.1737 0.0451 0.0982 0.046 Uiso 1 1 calc R . .
C100 C -0.1262(5) -0.0248(4) 0.0872(3) 0.041(2) Uani 1 1 d . . .
H100 H -0.1704 -0.0571 0.0526 0.049 Uiso 1 1 calc R . .
C101 C -0.0609(5) -0.0400(4) 0.1095(3) 0.0396(19) Uani 1 1 d . . .
H101 H -0.0601 -0.0823 0.0905 0.048 Uiso 1 1 calc R . .
C102 C 0.0037(4) 0.0078(3) 0.1603(3) 0.0301(16) Uani 1 1 d . . .
C103 C 0.0792(5) -0.0624(4) 0.1556(4) 0.049(2) Uani 1 1 d . . .
H10A H 0.0307 -0.0972 0.1516 0.073 Uiso 1 1 calc R . .
H10B H 0.1302 -0.0630 0.1779 0.073 Uiso 1 1 calc R . .
H10C H 0.0821 -0.0689 0.1165 0.073 Uiso 1 1 calc R . .
C104 C 0.0162(4) 0.2610(3) 0.2959(3) 0.0213(14) Uani 1 1 d . . .
C105 C -0.0343(4) 0.2649(3) 0.2517(3) 0.0286(15) Uani 1 1 d . . .
H105 H -0.0368 0.2412 0.2121 0.034 Uiso 1 1 calc R . .
C106 C -0.0818(4) 0.3036(3) 0.2649(3) 0.0293(16) Uani 1 1 d . . .
H106 H -0.1173 0.3063 0.2344 0.035 Uiso 1 1 calc R . .
C107 C -0.0765(4) 0.3383(3) 0.3231(3) 0.0300(16) Uani 1 1 d . . .
H107 H -0.1095 0.3641 0.3323 0.036 Uiso 1 1 calc R . .
C108 C -0.0238(4) 0.3358(3) 0.3682(3) 0.0265(15) Uani 1 1 d . . .
H108 H -0.0211 0.3595 0.4079 0.032 Uiso 1 1 calc R . .
C109 C 0.0253(4) 0.2981(3) 0.3548(3) 0.0218(14) Uani 1 1 d . . .
C110 C 0.1002(5) 0.3371(3) 0.4562(3) 0.0326(17) Uani 1 1 d . . .
H11A H 0.1187 0.3820 0.4628 0.049 Uiso 1 1 calc R . .
H11B H 0.1442 0.3311 0.4802 0.049 Uiso 1 1 calc R . .
H11C H 0.0495 0.3271 0.4673 0.049 Uiso 1 1 calc R . .
C111 C -0.0709(4) -0.0221(3) 0.2728(3) 0.0294(16) Uani 1 1 d . . .
H111 H -0.0190 -0.0064 0.3024 0.035 Uiso 1 1 calc R . .
C112 C -0.1076(5) -0.0877(4) 0.2348(3) 0.0355(17) Uani 1 1 d . . .
H112 H -0.0812 -0.1163 0.2383 0.043 Uiso 1 1 calc R . .
C113 C -0.1825(5) -0.1109(3) 0.1920(3) 0.0362(18) Uani 1 1 d . . .
H113 H -0.2086 -0.1558 0.1657 0.043 Uiso 1 1 calc R . .
C114 C -0.2196(4) -0.0678(3) 0.1879(3) 0.0298(16) Uani 1 1 d . . .
H114 H -0.2718 -0.0829 0.1588 0.036 Uiso 1 1 calc R . .
C115 C -0.1796(4) -0.0020(3) 0.2269(3) 0.0270(15) Uani 1 1 d . . .
C116 C -0.2140(4) 0.0472(3) 0.2248(3) 0.0289(16) Uani 1 1 d . . .
C117 C -0.2895(5) 0.0328(4) 0.1848(4) 0.0411(19) Uani 1 1 d . . .
H117 H -0.3231 -0.0108 0.1574 0.049 Uiso 1 1 calc R . .
C118 C -0.3148(5) 0.0822(4) 0.1853(4) 0.052(2) Uani 1 1 d . . .
H118 H -0.3668 0.0729 0.1589 0.062 Uiso 1 1 calc R . .
C119 C -0.2642(5) 0.1455(4) 0.2246(4) 0.047(2) Uani 1 1 d . . .
H119 H -0.2796 0.1805 0.2246 0.056 Uiso 1 1 calc R . .
C120 C -0.1906(4) 0.1563(4) 0.2638(3) 0.0324(17) Uani 1 1 d . . .
H120 H -0.1566 0.1995 0.2921 0.039 Uiso 1 1 calc R . .
C121 C 0.2248(4) 0.2137(3) 0.3279(3) 0.0168(12) Uani 1 1 d . . .
C122 C 0.2650(4) 0.1759(3) 0.2985(3) 0.0219(14) Uani 1 1 d . . .
H122 H 0.2437 0.1306 0.2855 0.026 Uiso 1 1 calc R . .
C123 C 0.3363(4) 0.2040(3) 0.2881(3) 0.0246(14) Uani 1 1 d . . .
H123 H 0.3642 0.1780 0.2679 0.030 Uiso 1 1 calc R . .
C124 C 0.3669(4) 0.2697(3) 0.3068(3) 0.0183(13) Uani 1 1 d . . .
C125 C 0.3259(4) 0.3085(3) 0.3358(3) 0.0196(13) Uani 1 1 d . . .
H125 H 0.3468 0.3537 0.3481 0.024 Uiso 1 1 calc R . .
C126 C 0.2541(4) 0.2802(3) 0.3463(3) 0.0185(13) Uani 1 1 d . . .
H126 H 0.2253 0.3058 0.3658 0.022 Uiso 1 1 calc R . .
C127 C 0.5589(4) 0.2388(3) 0.3938(3) 0.0280(15) Uani 1 1 d . . .
C128 C 0.5129(6) 0.2196(4) 0.4253(4) 0.048(2) Uani 1 1 d . . .
H128 H 0.4551 0.2130 0.4166 0.057 Uiso 1 1 calc R . .
C129 C 0.5541(7) 0.2099(5) 0.4715(5) 0.067(3) Uani 1 1 d . . .
H129 H 0.5236 0.1963 0.4941 0.080 Uiso 1 1 calc R . .
C130 C 0.6361(7) 0.2201(5) 0.4835(4) 0.068(3) Uani 1 1 d . . .
H130 H 0.6630 0.2138 0.5148 0.082 Uiso 1 1 calc R . .
C131 C 0.6828(6) 0.2396(4) 0.4510(3) 0.044(2) Uani 1 1 d . . .
H131 H 0.7406 0.2467 0.4601 0.053 Uiso 1 1 calc R . .
C132 C 0.6435(5) 0.2487(3) 0.4052(3) 0.0299(16) Uani 1 1 d . . .
C133 C 0.7687(4) 0.2788(4) 0.3820(4) 0.043(2) Uani 1 1 d . . .
H13A H 0.7979 0.3134 0.4223 0.065 Uiso 1 1 calc R . .
H13B H 0.7888 0.2924 0.3543 0.065 Uiso 1 1 calc R . .
H13C H 0.7795 0.2397 0.3782 0.065 Uiso 1 1 calc R . .
C134 C 0.5591(4) 0.4195(3) 0.4454(3) 0.0237(14) Uani 1 1 d . . .
C135 C 0.5344(4) 0.4623(3) 0.4301(3) 0.0251(14) Uani 1 1 d . . .
H135 H 0.4886 0.4468 0.3959 0.030 Uiso 1 1 calc R . .
C136 C 0.5775(4) 0.5286(3) 0.4655(3) 0.0265(15) Uani 1 1 d . . .
H136 H 0.5611 0.5589 0.4561 0.032 Uiso 1 1 calc R . .
C137 C 0.6442(5) 0.5492(3) 0.5142(3) 0.0322(16) Uani 1 1 d . . .
H137 H 0.6740 0.5943 0.5379 0.039 Uiso 1 1 calc R . .
C138 C 0.6696(4) 0.5069(3) 0.5301(3) 0.0316(16) Uani 1 1 d . . .
H138 H 0.7157 0.5229 0.5642 0.038 Uiso 1 1 calc R . .
C139 C 0.6265(4) 0.4402(3) 0.4952(3) 0.0246(14) Uani 1 1 d . . .
C140 C 0.7218(5) 0.4119(4) 0.5475(3) 0.043(2) Uani 1 1 d . . .
H14D H 0.7675 0.4328 0.5363 0.064 Uiso 1 1 calc R . .
H14E H 0.7287 0.3736 0.5492 0.064 Uiso 1 1 calc R . .
H14F H 0.7228 0.4421 0.5862 0.064 Uiso 1 1 calc R . .
C141 C 0.3872(4) 0.2071(3) 0.1394(3) 0.0220(14) Uani 1 1 d . . .
C142 C 0.3452(4) 0.1975(3) 0.0840(3) 0.0279(15) Uani 1 1 d . . .
H142 H 0.3102 0.2209 0.0805 0.033 Uiso 1 1 calc R . .
C143 C 0.3543(4) 0.1543(3) 0.0343(3) 0.0330(17) Uani 1 1 d . . .
H143 H 0.3262 0.1479 -0.0035 0.040 Uiso 1 1 calc R . .
C144 C 0.4047(4) 0.1202(3) 0.0402(3) 0.0322(17) Uani 1 1 d . . .
H144 H 0.4112 0.0903 0.0060 0.039 Uiso 1 1 calc R . .
C145 C 0.4458(4) 0.1289(3) 0.0947(3) 0.0327(17) Uani 1 1 d . . .
H145 H 0.4806 0.1053 0.0980 0.039 Uiso 1 1 calc R . .
C146 C 0.4364(4) 0.1724(3) 0.1451(3) 0.0234(14) Uani 1 1 d . . .
C147 C 0.5251(4) 0.1508(3) 0.2097(3) 0.0344(17) Uani 1 1 d . . .
H14G H 0.4926 0.1043 0.1906 0.052 Uiso 1 1 calc R . .
H14H H 0.5496 0.1660 0.2519 0.052 Uiso 1 1 calc R . .
H14I H 0.5697 0.1592 0.1925 0.052 Uiso 1 1 calc R . .
C148 C 0.3863(4) 0.3973(3) 0.2242(3) 0.0235(14) Uani 1 1 d . . .
C149 C 0.3759(4) 0.3757(3) 0.1649(3) 0.0275(15) Uani 1 1 d . . .
H149 H 0.3687 0.3322 0.1408 0.033 Uiso 1 1 calc R . .
C150 C 0.3761(4) 0.4181(4) 0.1407(3) 0.0291(16) Uani 1 1 d . . .
H150 H 0.3701 0.4038 0.1001 0.035 Uiso 1 1 calc R . .
C151 C 0.3849(4) 0.4806(4) 0.1758(3) 0.0338(17) Uani 1 1 d . . .
H151 H 0.3849 0.5094 0.1592 0.041 Uiso 1 1 calc R . .
C152 C 0.3939(4) 0.5019(3) 0.2347(3) 0.0332(17) Uani 1 1 d . . .
H152 H 0.3996 0.5452 0.2584 0.040 Uiso 1 1 calc R . .
C153 C 0.3946(4) 0.4607(3) 0.2597(3) 0.0264(15) Uani 1 1 d . . .
C154 C 0.4152(6) 0.5413(4) 0.3559(4) 0.054(2) Uani 1 1 d . . .
H15A H 0.4682 0.5702 0.3580 0.081 Uiso 1 1 calc R . .
H15B H 0.4170 0.5458 0.3953 0.081 Uiso 1 1 calc R . .
H15C H 0.3694 0.5528 0.3410 0.081 Uiso 1 1 calc R . .
C155 C 0.5297(4) 0.3295(3) 0.1011(3) 0.0263(15) Uani 1 1 d . . .
H155 H 0.5136 0.2854 0.0926 0.032 Uiso 1 1 calc R . .
C156 C 0.5223(4) 0.3441(3) 0.0548(3) 0.0317(16) Uani 1 1 d . . .
H156 H 0.5009 0.3105 0.0155 0.038 Uiso 1 1 calc R . .
C157 C 0.5462(4) 0.4078(3) 0.0659(3) 0.0293(16) Uani 1 1 d . . .
H157 H 0.5419 0.4190 0.0345 0.035 Uiso 1 1 calc R . .
C158 C 0.5768(4) 0.4554(3) 0.1241(3) 0.0282(15) Uani 1 1 d . . .
H158 H 0.5944 0.4997 0.1332 0.034 Uiso 1 1 calc R . .
C159 C 0.5814(4) 0.4373(3) 0.1692(3) 0.0215(14) Uani 1 1 d . . .
C160 C 0.6081(4) 0.4839(3) 0.2323(3) 0.0219(14) Uani 1 1 d . . .
C161 C 0.6348(4) 0.5518(3) 0.2523(3) 0.0273(15) Uani 1 1 d . . .
H161 H 0.6393 0.5692 0.2254 0.033 Uiso 1 1 calc R . .
C162 C 0.6536(4) 0.5915(3) 0.3108(3) 0.0302(16) Uani 1 1 d . . .
H162 H 0.6703 0.6369 0.3248 0.036 Uiso 1 1 calc R . .
C163 C 0.6484(4) 0.5656(3) 0.3493(3) 0.0331(17) Uani 1 1 d . . .
H163 H 0.6607 0.5927 0.3901 0.040 Uiso 1 1 calc R . .
C164 C 0.6249(4) 0.4995(3) 0.3277(3) 0.0254(15) Uani 1 1 d . . .
H164 H 0.6229 0.4819 0.3545 0.030 Uiso 1 1 calc R . .
N13 N 0.1500(5) 0.4305(5) 0.3479(4) 0.077(3) Uani 1 1 d U . .
C165 C 0.1643(5) 0.4053(4) 0.3102(4) 0.043(2) Uani 1 1 d U . .
C166 C 0.1825(8) 0.3722(7) 0.2580(6) 0.100(4) Uani 1 1 d U . .
H16A H 0.1404 0.3284 0.2351 0.151 Uiso 1 1 calc R . .
H16B H 0.2378 0.3699 0.2684 0.151 Uiso 1 1 calc R . .
H16C H 0.1817 0.3956 0.2344 0.151 Uiso 1 1 calc R . .
N14 N 0.0570(6) 0.2191(5) 0.1380(4) 0.069(2) Uani 1 1 d U . .
C167 C 0.1044(7) 0.2015(5) 0.1499(4) 0.060(3) Uani 1 1 d U . .
C168 C 0.1703(8) 0.1793(7) 0.1667(6) 0.096(4) Uani 1 1 d U . .
H16D H 0.1572 0.1347 0.1377 0.144 Uiso 1 1 calc R . .
H16E H 0.1740 0.1813 0.2056 0.144 Uiso 1 1 calc R . .
H16F H 0.2237 0.2071 0.1683 0.144 Uiso 1 1 calc R . .
N15 N 0.9352(5) 0.3754(4) 0.5205(4) 0.061(2) Uani 1 1 d U . .
C169 C 0.9466(5) 0.4289(4) 0.5392(3) 0.0383(18) Uani 1 1 d U . .
C170 C 0.9623(5) 0.4968(4) 0.5636(4) 0.0404(19) Uani 1 1 d U . .
H17A H 0.9431 0.5101 0.5982 0.061 Uiso 1 1 calc R . .
H17B H 0.9323 0.5058 0.5341 0.061 Uiso 1 1 calc R . .
H17C H 1.0223 0.5208 0.5753 0.061 Uiso 1 1 calc R . .
C171 C 0.7707(7) 0.3444(6) 0.7439(5) 0.018(3) Uani 0.50 1 d PU . .
H17D H 0.8022 0.3891 0.7740 0.027 Uiso 0.50 1 calc PR . .
H17E H 0.8093 0.3248 0.7281 0.027 Uiso 0.50 1 calc PR . .
H17F H 0.7409 0.3198 0.7613 0.027 Uiso 0.50 1 calc PR . .
C172 C 0.7153(10) 0.3436(8) 0.7001(7) 0.042(4) Uani 0.50 1 d PU . .
N16 N 0.6682(11) 0.3391(8) 0.6591(8) 0.069(5) Uani 0.50 1 d PU . .
N17 N 0.2579(12) 0.9059(9) 0.5009(8) 0.078(5) Uani 0.50 1 d PU . .
C174 C 0.1768(10) 0.9849(8) 0.5108(7) 0.045(4) Uani 0.50 1 d PU . .
H17G H 0.2168 1.0264 0.5184 0.068 Uiso 0.50 1 calc PR . .
H17H H 0.1540 0.9910 0.5436 0.068 Uiso 0.50 1 calc PR . .
H17I H 0.1313 0.9682 0.4744 0.068 Uiso 0.50 1 calc PR . .
C173 C 0.2212(12) 0.9362(9) 0.5046(8) 0.052(4) Uani 0.50 1 d PU . .
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 I2 Cu1 69.92(3) . . ?
Cu3 I4 Cu4 71.42(3) . . ?
P1 Cu1 I1 130.21(6) . . ?
P1 Cu1 I2 117.17(5) . . ?
I1 Cu1 I2 112.25(3) . . ?
P1 Cu1 Cu2 88.75(5) . . ?
I1 Cu1 Cu2 125.97(4) . . ?
I2 Cu1 Cu2 54.92(2) . . ?
N2 Cu2 N3 80.9(2) . . ?
N2 Cu2 P2 112.26(16) . . ?
N3 Cu2 P2 111.42(16) . . ?
N2 Cu2 I2 115.71(16) . . ?
N3 Cu2 I2 104.99(16) . . ?
P2 Cu2 I2 122.93(6) . . ?
N2 Cu2 Cu1 98.23(16) . . ?
N3 Cu2 Cu1 157.77(16) . . ?
P2 Cu2 Cu1 89.58(5) . . ?
I2 Cu2 Cu1 55.15(2) . . ?
P3 Cu3 I3 125.84(6) . . ?
P3 Cu3 I4 118.04(6) . . ?
I3 Cu3 I4 115.75(3) . . ?
P3 Cu3 Cu4 88.29(5) . . ?
I3 Cu3 Cu4 128.68(3) . . ?
I4 Cu3 Cu4 55.42(2) . . ?
N5 Cu4 N6 80.4(2) . . ?
N5 Cu4 P4 122.79(17) . . ?
N6 Cu4 P4 114.20(17) . . ?
N5 Cu4 I4 101.12(16) . . ?
N6 Cu4 I4 110.74(16) . . ?
P4 Cu4 I4 120.50(6) . . ?
N5 Cu4 Cu3 148.21(16) . . ?
N6 Cu4 Cu3 91.36(16) . . ?
P4 Cu4 Cu3 88.66(6) . . ?
I4 Cu4 Cu3 53.17(2) . . ?
O1 P1 O3 98.2(2) . . ?
O1 P1 N1 102.2(2) . . ?
O3 P1 N1 95.9(2) . . ?
O1 P1 Cu1 119.28(16) . . ?
O3 P1 Cu1 116.58(17) . . ?
N1 P1 Cu1 120.11(19) . . ?
O5 P2 O7 96.9(2) . . ?
O5 P2 N1 98.2(2) . . ?
O7 P2 N1 101.6(2) . . ?
O5 P2 Cu2 118.28(18) . . ?
O7 P2 Cu2 117.71(18) . . ?
N1 P2 Cu2 119.97(19) . . ?
O11 P3 O9 97.3(2) . . ?
O11 P3 N4 101.6(2) . . ?
O9 P3 N4 98.0(2) . . ?
O11 P3 Cu3 120.06(17) . . ?
O9 P3 Cu3 114.70(17) . . ?
N4 P3 Cu3 120.71(19) . . ?
O13 P4 O15 97.3(3) . . ?
O13 P4 N4 96.5(3) . . ?
O15 P4 N4 101.9(2) . . ?
O13 P4 Cu4 115.7(2) . . ?
O15 P4 Cu4 120.24(19) . . ?
N4 P4 Cu4 120.55(19) . . ?
C1 O1 P1 119.6(4) . . ?
C6 O2 C7 116.2(5) . . ?
C8 O3 P1 120.9(4) . . ?
C13 O4 C14 116.9(5) . . ?
C15 O5 P2 121.9(4) . . ?
C20 O6 C21 117.3(6) . . ?
C22 O7 P2 121.8(4) . . ?
C27 O8 C28 116.3(6) . . ?
C45 O9 P3 118.8(4) . . ?
C50 O10 C51 116.8(6) . . ?
C52 O11 P3 120.8(5) . . ?
C52A O11 P3 124.4(6) . . ?
C59 O13 P4 133.7(7) . . ?
C59A O13 P4 114.8(6) . . ?
C66 O15 P4 121.3(4) . . ?
C71 O16 C72 117.9(6) . . ?
C39 N1 P1 120.0(4) . . ?
C39 N1 P2 119.7(4) . . ?
P1 N1 P2 120.1(3) . . ?
C33 N2 C29 118.6(6) . . ?
C33 N2 Cu2 113.1(4) . . ?
C29 N2 Cu2 127.6(5) . . ?
C38 N3 C34 118.7(6) . . ?
C38 N3 Cu2 127.9(5) . . ?
C34 N3 Cu2 113.1(4) . . ?
C42 N4 P4 121.4(4) . . ?
C42 N4 P3 117.4(4) . . ?
P4 N4 P3 121.1(3) . . ?
C73 N5 C77 118.5(6) . . ?
C73 N5 Cu4 127.5(5) . . ?
C77 N5 Cu4 114.0(5) . . ?
C82 N6 C78 119.8(6) . . ?
C82 N6 Cu4 126.4(5) . . ?
C78 N6 Cu4 113.3(5) . . ?
C2 C1 C6 122.2(6) . . ?
C2 C1 O1 121.3(6) . . ?
C6 C1 O1 116.5(6) . . ?
C1 C2 C3 118.7(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.9(7) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O2 C6 C5 125.3(6) . . ?
O2 C6 C1 116.4(6) . . ?
C5 C6 C1 118.3(6) . . ?
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 . . ?
C9 C8 O3 119.1(6) . . ?
C9 C8 C13 120.8(6) . . ?
O3 C8 C13 120.1(6) . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.3(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O4 C13 C12 125.6(6) . . ?
O4 C13 C8 115.7(6) . . ?
C12 C13 C8 118.7(6) . . ?
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 C20 121.9(6) . . ?
C16 C15 O5 122.3(6) . . ?
C20 C15 O5 115.7(6) . . ?
C17 C16 C15 118.7(7) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 120.4(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.6(7) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 119.3(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
O6 C20 C15 116.0(6) . . ?
O6 C20 C19 125.9(6) . . ?
C15 C20 C19 118.1(7) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.8(7) . . ?
C23 C22 O7 122.7(6) . . ?
C27 C22 O7 116.5(6) . . ?
C22 C23 C24 120.5(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.2(7) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 121.6(7) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.5(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 119.4(7) . . ?
C22 C27 O8 115.8(6) . . ?
C26 C27 O8 124.8(7) . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 121.6(6) . . ?
N2 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 119.4(6) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N2 C33 C32 121.3(6) . . ?
N2 C33 C34 115.8(6) . . ?
C32 C33 C34 122.9(6) . . ?
N3 C34 C35 121.2(6) . . ?
N3 C34 C33 115.6(6) . . ?
C35 C34 C33 123.1(6) . . ?
C36 C35 C34 118.7(7) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 118.3(7) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
N3 C38 C37 122.7(7) . . ?
N3 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C44 120.6(6) . . ?
C40 C39 N1 120.2(5) . . ?
C44 C39 N1 119.2(5) . . ?
C39 C40 C41 119.6(6) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 119.7(6) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 121.1(5) . . ?
C41 C42 N4 119.5(5) . . ?
C43 C42 N4 119.3(5) . . ?
C42 C43 C44 118.6(6) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C39 C44 C43 120.3(6) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C50 121.7(6) . . ?
C46 C45 O9 119.1(6) . . ?
C50 C45 O9 119.2(6) . . ?
C47 C46 C45 120.1(7) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 118.6(7) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
C49 C48 C47 121.4(7) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 120.7(7) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
O10 C50 C45 115.3(6) . . ?
O10 C50 C49 127.1(7) . . ?
C45 C50 C49 117.5(7) . . ?
O10 C51 H51A 109.5 . . ?
O10 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O10 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O11 C52 C53 115.6(6) . . ?
O11 C52 C57 124.3(6) . . ?
C53 C52 C57 120.0 . . ?
O12 C53 C54 124.0(7) . . ?
O12 C53 C52 116.0(7) . . ?
C54 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 120.0 . . ?
C53 O12 C58 114.7(11) . . ?
O12 C58 H58A 109.5 . . ?
O12 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O12 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53A C52A C57A 120.0 . . ?
C53A C52A O11 118.4(6) . . ?
C57A C52A O11 121.2(6) . . ?
O12A C53A C52A 114.4(7) . . ?
O12A C53A C54A 125.6(7) . . ?
C52A C53A C54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C53A O12A C58A 115.5(12) . . ?
O12A C58A H58D 109.5 . . ?
O12A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
O12A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
O13 C59 C60 121.2(8) . . ?
O13 C59 C64 118.8(8) . . ?
C60 C59 C64 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 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 . . ?
O14 C64 C63 122.5(10) . . ?
O14 C64 C59 117.1(10) . . ?
C63 C64 C59 120.0 . . ?
C65 O14 C64 113.9(14) . . ?
O14 C65 H65A 109.5 . . ?
O14 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O14 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A O13 126.1(9) . . ?
C64A C59A O13 113.8(9) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
O14A C64A C63A 125.3(11) . . ?
O14A C64A C59A 114.7(11) . . ?
C63A C64A C59A 120.0 . . ?
C65A O14A C64A 114.0(15) . . ?
O14A C65A H65D 109.5 . . ?
O14A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
O14A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O15 C66 C71 120.9(6) . . ?
O15 C66 C67 117.4(7) . . ?
C71 C66 C67 121.4(7) . . ?
C68 C67 C66 119.2(8) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C69 C68 C67 120.2(8) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 121.0(8) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 119.3(8) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
O16 C71 C66 116.0(6) . . ?
O16 C71 C70 125.2(7) . . ?
C66 C71 C70 118.9(7) . . ?
O16 C72 H72A 109.5 . . ?
O16 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O16 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C73 C74 121.9(7) . . ?
N5 C73 H73 119.0 . . ?
C74 C73 H73 119.0 . . ?
C75 C74 C73 119.8(8) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 118.5(7) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
C77 C76 C75 119.0(7) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
N5 C77 C76 122.3(7) . . ?
N5 C77 C78 115.2(6) . . ?
C76 C77 C78 122.5(6) . . ?
N6 C78 C79 121.6(7) . . ?
N6 C78 C77 116.9(6) . . ?
C79 C78 C77 121.4(7) . . ?
C80 C79 C78 118.4(8) . . ?
C80 C79 H79 120.8 . . ?
C78 C79 H79 120.8 . . ?
C79 C80 C81 120.0(8) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 118.6(8) . . ?
C82 C81 H81 120.7 . . ?
C80 C81 H81 120.7 . . ?
N6 C82 C81 121.5(8) . . ?
N6 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
Cu5 I6 Cu6 64.75(3) . . ?
Cu7 I8 Cu8 70.30(3) . . ?
P5 Cu5 I5 125.17(6) . . ?
P5 Cu5 I6 124.06(6) . . ?
I5 Cu5 I6 110.65(3) . . ?
P5 Cu5 Cu6 94.46(5) . . ?
I5 Cu5 Cu6 118.37(4) . . ?
I6 Cu5 Cu6 58.69(3) . . ?
N9 Cu6 N8 80.5(2) . . ?
N9 Cu6 P6 115.67(16) . . ?
N8 Cu6 P6 113.45(16) . . ?
N9 Cu6 I6 100.68(15) . . ?
N8 Cu6 I6 117.94(15) . . ?
P6 Cu6 I6 120.51(5) . . ?
N9 Cu6 Cu5 153.89(15) . . ?
N8 Cu6 Cu5 98.36(16) . . ?
P6 Cu6 Cu5 88.91(5) . . ?
I6 Cu6 Cu5 56.57(3) . . ?
P7 Cu7 I7 129.56(5) . . ?
P7 Cu7 I8 118.82(5) . . ?
I7 Cu7 I8 111.48(3) . . ?
P7 Cu7 Cu8 88.84(5) . . ?
I7 Cu7 Cu8 124.38(3) . . ?
I8 Cu7 Cu8 55.59(2) . . ?
N11 Cu8 N12 80.1(2) . . ?
N11 Cu8 P8 119.15(15) . . ?
N12 Cu8 P8 114.32(15) . . ?
N11 Cu8 I8 105.02(15) . . ?
N12 Cu8 I8 115.40(14) . . ?
P8 Cu8 I8 117.19(5) . . ?
N11 Cu8 Cu7 151.38(14) . . ?
N12 Cu8 Cu7 91.47(15) . . ?
P8 Cu8 Cu7 89.28(5) . . ?
I8 Cu8 Cu7 54.11(2) . . ?
O17 P5 O19 96.0(2) . . ?
O17 P5 N7 102.9(3) . . ?
O19 P5 N7 98.0(2) . . ?
O17 P5 Cu5 119.08(18) . . ?
O19 P5 Cu5 121.45(18) . . ?
N7 P5 Cu5 115.44(19) . . ?
O21 P6 O23 97.4(2) . . ?
O21 P6 N7 96.1(2) . . ?
O23 P6 N7 101.5(2) . . ?
O21 P6 Cu6 114.63(17) . . ?
O23 P6 Cu6 120.44(17) . . ?
N7 P6 Cu6 121.75(19) . . ?
O27 P7 O25 98.4(2) . . ?
O27 P7 N10 101.5(2) . . ?
O25 P7 N10 97.9(2) . . ?
O27 P7 Cu7 119.90(16) . . ?
O25 P7 Cu7 114.64(17) . . ?
N10 P7 Cu7 120.23(19) . . ?
O29 P8 O31 96.4(2) . . ?
O29 P8 N10 101.4(2) . . ?
O31 P8 N10 97.6(2) . . ?
O29 P8 Cu8 122.09(17) . . ?
O31 P8 Cu8 113.62(16) . . ?
N10 P8 Cu8 120.71(19) . . ?
C83 O17 P5 122.5(4) . . ?
C88 O18 C89 118.6(11) . . ?
C90 O19 P5 123.5(4) . . ?
C95 O20 C96 116.5(6) . . ?
C97 O21 P6 121.7(4) . . ?
C102 O22 C103 117.0(6) . . ?
C104 O23 P6 121.9(4) . . ?
C109 O24 C110 117.6(5) . . ?
C127 O25 P7 121.5(4) . . ?
C132 O26 C133 117.2(6) . . ?
C134 O27 P7 118.2(4) . . ?
C139 O28 C140 116.6(5) . . ?
C141 O29 P8 123.0(4) . . ?
C146 O30 C147 117.7(5) . . ?
C148 O31 P8 120.1(4) . . ?
C153 O32 C154 117.2(6) . . ?
C121 N7 P6 120.9(4) . . ?
C121 N7 P5 119.7(4) . . ?
P6 N7 P5 119.4(3) . . ?
C111 N8 C115 119.5(6) . . ?
C111 N8 Cu6 127.6(5) . . ?
C115 N8 Cu6 112.5(4) . . ?
C120 N9 C116 119.8(6) . . ?
C120 N9 Cu6 125.5(5) . . ?
C116 N9 Cu6 114.7(5) . . ?
C124 N10 P8 120.7(4) . . ?
C124 N10 P7 118.4(4) . . ?
P8 N10 P7 120.9(3) . . ?
C155 N11 C159 117.9(6) . . ?
C155 N11 Cu8 127.2(4) . . ?
C159 N11 Cu8 114.6(4) . . ?
C164 N12 C160 118.9(6) . . ?
C164 N12 Cu8 127.6(4) . . ?
C160 N12 Cu8 113.4(4) . . ?
C84 C83 C88 119.8(7) . . ?
C84 C83 O17 123.6(6) . . ?
C88 C83 O17 116.5(7) . . ?
C83 C84 C85 121.3(7) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C86 C85 C84 119.1(8) . . ?
C86 C85 H85 120.5 . . ?
C84 C85 H85 120.5 . . ?
C85 C86 C87 120.7(9) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C88 120.2(10) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C83 C88 O18 115.6(8) . . ?
C83 C88 C87 118.8(9) . . ?
O18 C88 C87 125.5(9) . . ?
O18 C89 H89A 109.5 . . ?
O18 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O18 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 O19 119.4(6) . . ?
C91 C90 C95 121.4(6) . . ?
O19 C90 C95 119.1(6) . . ?
C90 C91 C92 120.7(7) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C93 C92 C91 118.2(7) . . ?
C93 C92 H92 120.9 . . ?
C91 C92 H92 120.9 . . ?
C92 C93 C94 121.8(7) . . ?
C92 C93 H93 119.1 . . ?
C94 C93 H93 119.1 . . ?
C93 C94 C95 119.5(7) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
O20 C95 C94 126.5(7) . . ?
O20 C95 C90 115.0(6) . . ?
C94 C95 C90 118.4(7) . . ?
O20 C96 H96A 109.5 . . ?
O20 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O20 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 121.6(6) . . ?
C98 C97 O21 122.6(6) . . ?
C102 C97 O21 115.7(6) . . ?
C97 C98 C99 118.4(7) . . ?
C97 C98 H98 120.8 . . ?
C99 C98 H98 120.8 . . ?
C100 C99 C98 120.6(7) . . ?
C100 C99 H99 119.7 . . ?
C98 C99 H99 119.7 . . ?
C99 C100 C101 121.1(7) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C100 C101 C102 119.0(7) . . ?
C100 C101 H101 120.5 . . ?
C102 C101 H101 120.5 . . ?
O22 C102 C97 116.5(6) . . ?
O22 C102 C101 124.2(7) . . ?
C97 C102 C101 119.4(7) . . ?
O22 C103 H10A 109.5 . . ?
O22 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
O22 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C105 C104 C109 121.4(6) . . ?
C105 C104 O23 118.5(6) . . ?
C109 C104 O23 119.9(5) . . ?
C104 C105 C106 120.1(6) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C107 C106 C105 118.9(6) . . ?
C107 C106 H106 120.5 . . ?
C105 C106 H106 120.5 . . ?
C106 C107 C108 121.2(6) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 H107 119.4 . . ?
C107 C108 C109 119.5(6) . . ?
C107 C108 H108 120.3 . . ?
C109 C108 H108 120.3 . . ?
O24 C109 C104 116.0(5) . . ?
O24 C109 C108 125.3(6) . . ?
C104 C109 C108 118.7(6) . . ?
O24 C110 H11A 109.5 . . ?
O24 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
O24 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N8 C111 C112 122.1(7) . . ?
N8 C111 H111 119.0 . . ?
C112 C111 H111 119.0 . . ?
C113 C112 C111 119.5(7) . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C112 C113 C114 118.9(7) . . ?
C112 C113 H113 120.6 . . ?
C114 C113 H113 120.6 . . ?
C113 C114 C115 119.4(7) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
N8 C115 C114 120.6(7) . . ?
N8 C115 C116 116.5(6) . . ?
C114 C115 C116 122.8(6) . . ?
N9 C116 C117 120.8(7) . . ?
N9 C116 C115 115.5(6) . . ?
C117 C116 C115 123.7(6) . . ?
C118 C117 C116 119.2(7) . . ?
C118 C117 H117 120.4 . . ?
C116 C117 H117 120.4 . . ?
C117 C118 C119 119.8(7) . . ?
C117 C118 H118 120.1 . . ?
C119 C118 H118 120.1 . . ?
C120 C119 C118 117.9(7) . . ?
C120 C119 H119 121.0 . . ?
C118 C119 H119 121.0 . . ?
N9 C120 C119 122.5(7) . . ?
N9 C120 H120 118.7 . . ?
C119 C120 H120 118.7 . . ?
C122 C121 C126 120.9(5) . . ?
C122 C121 N7 120.5(5) . . ?
C126 C121 N7 118.6(5) . . ?
C121 C122 C123 119.8(6) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C124 C123 C122 120.1(6) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.7(5) . . ?
C123 C124 N10 119.9(5) . . ?
C125 C124 N10 119.3(5) . . ?
C126 C125 C124 119.2(5) . . ?
C126 C125 H125 120.4 . . ?
C124 C125 H125 120.4 . . ?
C125 C126 C121 119.3(5) . . ?
C125 C126 H126 120.4 . . ?
C121 C126 H126 120.4 . . ?
C128 C127 C132 122.6(7) . . ?
C128 C127 O25 118.2(6) . . ?
C132 C127 O25 119.2(6) . . ?
C127 C128 C129 117.9(8) . . ?
C127 C128 H128 121.0 . . ?
C129 C128 H128 121.0 . . ?
C130 C129 C128 120.2(8) . . ?
C130 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C129 C130 C131 121.5(9) . . ?
C129 C130 H130 119.2 . . ?
C131 C130 H130 119.2 . . ?
C132 C131 C130 119.2(8) . . ?
C132 C131 H131 120.4 . . ?
C130 C131 H131 120.4 . . ?
O26 C132 C131 124.9(7) . . ?
O26 C132 C127 116.5(6) . . ?
C131 C132 C127 118.6(7) . . ?
O26 C133 H13A 109.5 . . ?
O26 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
O26 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C135 C134 C139 122.2(6) . . ?
C135 C134 O27 120.5(6) . . ?
C139 C134 O27 117.3(6) . . ?
C134 C135 C136 119.3(6) . . ?
C134 C135 H135 120.4 . . ?
C136 C135 H135 120.4 . . ?
C137 C136 C135 118.7(6) . . ?
C137 C136 H136 120.6 . . ?
C135 C136 H136 120.6 . . ?
C136 C137 C138 122.7(7) . . ?
C136 C137 H137 118.7 . . ?
C138 C137 H137 118.7 . . ?
C137 C138 C139 119.2(7) . . ?
C137 C138 H138 120.4 . . ?
C139 C138 H138 120.4 . . ?
O28 C139 C134 115.7(6) . . ?
O28 C139 C138 126.4(6) . . ?
C134 C139 C138 117.9(6) . . ?
O28 C140 H14D 109.5 . . ?
O28 C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
O28 C140 H14F 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C146 C141 C142 120.7(6) . . ?
C146 C141 O29 120.7(6) . . ?
C142 C141 O29 118.4(6) . . ?
C143 C142 C141 120.2(7) . . ?
C143 C142 H142 119.9 . . ?
C141 C142 H142 119.9 . . ?
C142 C143 C144 119.1(7) . . ?
C142 C143 H143 120.4 . . ?
C144 C143 H143 120.4 . . ?
C145 C144 C143 121.1(6) . . ?
C145 C144 H144 119.4 . . ?
C143 C144 H144 119.4 . . ?
C144 C145 C146 120.0(7) . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
O30 C146 C141 115.4(6) . . ?
O30 C146 C145 125.6(6) . . ?
C141 C146 C145 118.9(6) . . ?
O30 C147 H14G 109.5 . . ?
O30 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
O30 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C149 C148 O31 123.5(6) . . ?
C149 C148 C153 120.7(6) . . ?
O31 C148 C153 115.9(6) . . ?
C148 C149 C150 119.6(6) . . ?
C148 C149 H149 120.2 . . ?
C150 C149 H149 120.2 . . ?
C151 C150 C149 119.7(7) . . ?
C151 C150 H150 120.1 . . ?
C149 C150 H150 120.1 . . ?
C150 C151 C152 120.7(7) . . ?
C150 C151 H151 119.6 . . ?
C152 C151 H151 119.6 . . ?
C151 C152 C153 120.4(7) . . ?
C151 C152 H152 119.8 . . ?
C153 C152 H152 119.8 . . ?
O32 C153 C152 125.7(6) . . ?
O32 C153 C148 115.4(6) . . ?
C152 C153 C148 118.9(6) . . ?
O32 C154 H15A 109.5 . . ?
O32 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
O32 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
N11 C155 C156 123.3(6) . . ?
N11 C155 H155 118.3 . . ?
C156 C155 H155 118.3 . . ?
C155 C156 C157 119.4(6) . . ?
C155 C156 H156 120.3 . . ?
C157 C156 H156 120.3 . . ?
C156 C157 C158 118.4(6) . . ?
C156 C157 H157 120.8 . . ?
C158 C157 H157 120.8 . . ?
C157 C158 C159 119.4(6) . . ?
C157 C158 H158 120.3 . . ?
C159 C158 H158 120.3 . . ?
N11 C159 C158 121.5(6) . . ?
N11 C159 C160 114.8(5) . . ?
C158 C159 C160 123.6(6) . . ?
N12 C160 C161 120.7(6) . . ?
N12 C160 C159 117.0(6) . . ?
C161 C160 C159 122.3(6) . . ?
C162 C161 C160 119.0(6) . . ?
C162 C161 H161 120.5 . . ?
C160 C161 H161 120.5 . . ?
C161 C162 C163 119.8(6) . . ?
C161 C162 H162 120.1 . . ?
C163 C162 H162 120.1 . . ?
C162 C163 C164 118.8(7) . . ?
C162 C163 H163 120.6 . . ?
C164 C163 H163 120.6 . . ?
N12 C164 C163 122.8(6) . . ?
N12 C164 H164 118.6 . . ?
C163 C164 H164 118.6 . . ?
N13 C165 C166 177.9(12) . . ?
C165 C166 H16A 109.5 . . ?
C165 C166 H16B 109.5 . . ?
H16A C166 H16B 109.5 . . ?
C165 C166 H16C 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
N14 C167 C168 178.6(12) . . ?
C167 C168 H16D 109.5 . . ?
C167 C168 H16E 109.5 . . ?
H16D C168 H16E 109.5 . . ?
C167 C168 H16F 109.5 . . ?
H16D C168 H16F 109.5 . . ?
H16E C168 H16F 109.5 . . ?
N15 C169 C170 178.9(10) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C172 C171 H17D 109.5 . . ?
C172 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C172 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
N16 C172 C171 175.0(19) . . ?
C173 C174 H17G 109.5 . . ?
C173 C174 H17H 109.5 . . ?
H17G C174 H17H 109.5 . . ?
C173 C174 H17I 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
N17 C173 C174 174(2) . . ?
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 2.5157(9) . ?
I2 Cu2 2.5859(9) . ?
I2 Cu1 2.5932(9) . ?
I3 Cu3 2.4971(9) . ?
I4 Cu3 2.5636(9) . ?
I4 Cu4 2.6370(10) . ?
Cu1 P1 2.1809(17) . ?
Cu1 Cu2 2.9678(12) . ?
Cu2 N2 2.046(5) . ?
Cu2 N3 2.054(6) . ?
Cu2 P2 2.1452(18) . ?
Cu3 P3 2.1645(17) . ?
Cu3 Cu4 3.0359(12) . ?
Cu4 N5 2.067(6) . ?
Cu4 N6 2.071(6) . ?
Cu4 P4 2.1588(19) . ?
P1 O1 1.625(4) . ?
P1 O3 1.626(4) . ?
P1 N1 1.681(5) . ?
P2 O5 1.618(5) . ?
P2 O7 1.625(5) . ?
P2 N1 1.685(5) . ?
P3 O11 1.623(4) . ?
P3 O9 1.627(4) . ?
P3 N4 1.687(5) . ?
P4 O13 1.620(5) . ?
P4 O15 1.630(5) . ?
P4 N4 1.673(5) . ?
O1 C1 1.407(7) . ?
O2 C6 1.370(8) . ?
O2 C7 1.419(8) . ?
O3 C8 1.392(7) . ?
O4 C13 1.363(8) . ?
O4 C14 1.440(8) . ?
O5 C15 1.400(8) . ?
O6 C20 1.351(8) . ?
O6 C21 1.436(8) . ?
O7 C22 1.400(8) . ?
O8 C27 1.384(9) . ?
O8 C28 1.439(9) . ?
O9 C45 1.396(8) . ?
O10 C50 1.354(9) . ?
O10 C51 1.457(8) . ?
O11 C52 1.372(7) . ?
O11 C52A 1.402(7) . ?
O13 C59 1.363(9) . ?
O13 C59A 1.426(10) . ?
O15 C66 1.385(8) . ?
O16 C71 1.356(8) . ?
O16 C72 1.423(8) . ?
N1 C39 1.450(7) . ?
N2 C33 1.350(8) . ?
N2 C29 1.352(8) . ?
N3 C38 1.346(9) . ?
N3 C34 1.349(8) . ?
N4 C42 1.456(7) . ?
N5 C73 1.314(9) . ?
N5 C77 1.351(8) . ?
N6 C82 1.339(9) . ?
N6 C78 1.342(9) . ?
C1 C2 1.367(9) . ?
C1 C6 1.396(9) . ?
C2 C3 1.411(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.361(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(10) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.376(9) . ?
C8 C13 1.396(9) . ?
C9 C10 1.392(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(10) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.383(10) . ?
C15 C20 1.391(10) . ?
C16 C17 1.380(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(9) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.370(9) . ?
C22 C27 1.383(9) . ?
C23 C24 1.382(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(11) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.374(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.490(9) . ?
C34 C35 1.393(9) . ?
C35 C36 1.371(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.378(9) . ?
C39 C44 1.384(9) . ?
C40 C41 1.383(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(8) . ?
C43 C44 1.388(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.389(9) . ?
C45 C50 1.391(9) . ?
C46 C47 1.374(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(10) . ?
C49 H49 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 O12 1.380(11) . ?
C53 C54 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 . ?
O12 C58 1.417(17) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A O12A 1.378(12) . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
O12A C58A 1.424(18) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
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 O14 1.323(12) . ?
O14 C65 1.234(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A O14A 1.324(13) . ?
O14A C65A 1.289(19) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66 C71 1.390(10) . ?
C66 C67 1.396(10) . ?
C67 C68 1.376(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.373(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(10) . ?
C70 H70 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.395(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.359(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.381(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.373(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.485(10) . ?
C78 C79 1.384(10) . ?
C79 C80 1.375(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.386(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.378(12) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
I5 Cu5 2.5131(10) . ?
I6 Cu5 2.5705(10) . ?
I6 Cu6 2.6315(9) . ?
I7 Cu7 2.5251(8) . ?
I8 Cu7 2.5861(9) . ?
I8 Cu8 2.6333(9) . ?
Cu5 P5 2.1830(18) . ?
Cu5 Cu6 2.7858(12) . ?
Cu6 N9 2.045(5) . ?
Cu6 N8 2.082(5) . ?
Cu6 P6 2.1650(17) . ?
Cu7 P7 2.1806(17) . ?
Cu7 Cu8 3.0052(11) . ?
Cu8 N11 2.056(5) . ?
Cu8 N12 2.071(5) . ?
Cu8 P8 2.1643(17) . ?
P5 O17 1.618(5) . ?
P5 O19 1.625(4) . ?
P5 N7 1.695(5) . ?
P6 O21 1.625(4) . ?
P6 O23 1.626(4) . ?
P6 N7 1.680(5) . ?
P7 O27 1.620(4) . ?
P7 O25 1.621(4) . ?
P7 N10 1.695(5) . ?
P8 O29 1.624(4) . ?
P8 O31 1.630(4) . ?
P8 N10 1.679(5) . ?
O17 C83 1.388(8) . ?
O18 C88 1.386(12) . ?
O18 C89 1.389(16) . ?
O19 C90 1.392(8) . ?
O20 C95 1.354(9) . ?
O20 C96 1.444(9) . ?
O21 C97 1.402(7) . ?
O22 C102 1.368(9) . ?
O22 C103 1.434(9) . ?
O23 C104 1.398(7) . ?
O24 C109 1.361(8) . ?
O24 C110 1.441(8) . ?
O25 C127 1.418(8) . ?
O26 C132 1.355(8) . ?
O26 C133 1.430(8) . ?
O27 C134 1.403(7) . ?
O28 C139 1.346(8) . ?
O28 C140 1.435(8) . ?
O29 C141 1.405(7) . ?
O30 C146 1.360(8) . ?
O30 C147 1.424(8) . ?
O31 C148 1.394(7) . ?
O32 C153 1.368(8) . ?
O32 C154 1.429(9) . ?
N7 C121 1.443(7) . ?
N8 C111 1.336(9) . ?
N8 C115 1.353(8) . ?
N9 C120 1.326(9) . ?
N9 C116 1.346(8) . ?
N10 C124 1.449(7) . ?
N11 C155 1.343(8) . ?
N11 C159 1.354(8) . ?
N12 C164 1.339(8) . ?
N12 C160 1.342(8) . ?
C83 C84 1.374(10) . ?
C83 C88 1.379(11) . ?
C84 C85 1.385(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.358(12) . ?
C85 H85 0.9500 . ?
C86 C87 1.380(15) . ?
C86 H86 0.9500 . ?
C87 C88 1.402(14) . ?
C87 H87 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.362(9) . ?
C90 C95 1.397(9) . ?
C91 C92 1.387(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.383(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.388(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.388(10) . ?
C94 H94 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.381(10) . ?
C97 C102 1.384(10) . ?
C98 C99 1.396(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.367(11) . ?
C99 H99 0.9500 . ?
C100 C101 1.387(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.397(10) . ?
C101 H101 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 C105 1.370(9) . ?
C104 C109 1.394(9) . ?
C105 C106 1.394(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.388(10) . ?
C106 H106 0.9500 . ?
C107 C108 1.388(10) . ?
C107 H107 0.9500 . ?
C108 C109 1.399(9) . ?
C108 H108 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.386(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.370(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.396(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.481(10) . ?
C116 C117 1.390(10) . ?
C117 C118 1.372(11) . ?
C117 H117 0.9500 . ?
C118 C119 1.385(11) . ?
C118 H118 0.9500 . ?
C119 C120 1.383(10) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.375(8) . ?
C121 C126 1.397(8) . ?
C122 C123 1.381(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.377(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.399(8) . ?
C125 C126 1.390(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.366(10) . ?
C127 C132 1.391(10) . ?
C128 C129 1.420(12) . ?
C128 H128 0.9500 . ?
C129 C130 1.347(14) . ?
C129 H129 0.9500 . ?
C130 C131 1.398(13) . ?
C130 H130 0.9500 . ?
C131 C132 1.388(10) . ?
C131 H131 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 C135 1.380(9) . ?
C134 C139 1.401(9) . ?
C135 C136 1.397(9) . ?
C135 H135 0.9500 . ?
C136 C137 1.377(10) . ?
C136 H136 0.9500 . ?
C137 C138 1.381(10) . ?
C137 H137 0.9500 . ?
C138 C139 1.404(9) . ?
C138 H138 0.9500 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 C146 1.375(9) . ?
C141 C142 1.393(9) . ?
C142 C143 1.375(10) . ?
C142 H142 0.9500 . ?
C143 C144 1.380(10) . ?
C143 H143 0.9500 . ?
C144 C145 1.377(10) . ?
C144 H144 0.9500 . ?
C145 C146 1.394(9) . ?
C145 H145 0.9500 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C148 C149 1.380(9) . ?
C148 C153 1.396(9) . ?
C149 C150 1.394(9) . ?
C149 H149 0.9500 . ?
C150 C151 1.375(10) . ?
C150 H150 0.9500 . ?
C151 C152 1.375(10) . ?
C151 H151 0.9500 . ?
C152 C153 1.386(10) . ?
C152 H152 0.9500 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 C156 1.373(10) . ?
C155 H155 0.9500 . ?
C156 C157 1.377(10) . ?
C156 H156 0.9500 . ?
C157 C158 1.391(10) . ?
C157 H157 0.9500 . ?
C158 C159 1.395(9) . ?
C158 H158 0.9500 . ?
C159 C160 1.480(9) . ?
C160 C161 1.421(9) . ?
C161 C162 1.364(10) . ?
C161 H161 0.9500 . ?
C162 C163 1.374(10) . ?
C162 H162 0.9500 . ?
C163 C164 1.381(9) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
N13 C165 1.046(11) . ?
C165 C166 1.423(14) . ?
C166 H16A 0.9800 . ?
C166 H16B 0.9800 . ?
C166 H16C 0.9800 . ?
N14 C167 1.077(12) . ?
C167 C168 1.460(16) . ?
C168 H16D 0.9800 . ?
C168 H16E 0.9800 . ?
C168 H16F 0.9800 . ?
N15 C169 1.134(10) . ?
C169 C170 1.433(11) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C172 1.35(2) . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 N16 1.17(2) . ?
N17 C173 1.08(2) . ?
C174 C173 1.54(3) . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
