#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302019.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_4302019
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         'C94 H108 Cu4 I4 N18 O16 P4, 2(C2 H3 N)'
_chemical_formula_sum            'C98 H114 Cu4 I4 N20 O16 P4'
_chemical_formula_weight         2713.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.337(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.029(2)
_cell_length_b                   10.4259(6)
_cell_length_c                   36.587(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     11653.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX I 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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            190140
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         26841
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+84.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                19761
_reflns_number_total             26841
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic900085e_si_001_01.cif
_cod_data_source_block           msb367_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.447348(14) 0.45750(4) 0.290287(13) 0.02462(10) Uani 1 1 d . . .
I2 I 0.472485(14) 0.07550(4) 0.277213(14) 0.02913(11) Uani 1 1 d . . .
I3 I 0.058160(15) -0.30155(4) 0.214658(14) 0.03080(11) Uani 1 1 d . . .
I4 I 0.026031(14) 0.08417(4) 0.219942(15) 0.02950(11) Uani 1 1 d . . .
Cu1 Cu 0.41788(2) 0.26037(7) 0.23812(2) 0.01851(16) Uani 1 1 d . . .
Cu2 Cu 0.43736(2) 0.23124(7) 0.31674(2) 0.02089(16) Uani 1 1 d . . .
Cu3 Cu 0.06118(2) -0.08517(7) 0.18109(2) 0.02142(16) Uani 1 1 d . . .
Cu4 Cu 0.08259(2) -0.09475(7) 0.26171(2) 0.02063(16) Uani 1 1 d . . .
P1 P 0.35084(5) 0.19594(14) 0.22266(5) 0.0159(3) Uani 1 1 d . . .
P2 P 0.36979(5) 0.19469(14) 0.30739(5) 0.0157(3) Uani 1 1 d . . .
P3 P 0.12757(5) -0.03993(14) 0.18755(5) 0.0163(3) Uani 1 1 d . . .
P4 P 0.14753(5) -0.01912(14) 0.27278(5) 0.0166(3) Uani 1 1 d . . .
O1 O 0.30982(13) 0.2811(4) 0.19294(12) 0.0199(9) Uani 1 1 d . . .
O2 O 0.27827(19) 0.3878(6) 0.12364(15) 0.0452(14) Uani 1 1 d . . .
O3 O 0.33558(13) 0.0605(4) 0.19991(12) 0.0191(9) Uani 1 1 d . . .
O4 O 0.39127(15) -0.1291(4) 0.20984(15) 0.0294(11) Uani 1 1 d . . .
O5 O 0.34139(13) 0.3074(4) 0.31623(12) 0.0192(9) Uani 1 1 d . . .
O6 O 0.30994(14) 0.5360(4) 0.31140(14) 0.0268(10) Uani 1 1 d . . .
O7 O 0.35650(13) 0.0819(4) 0.33130(12) 0.0179(9) Uani 1 1 d . . .
O8 O 0.37532(17) -0.0017(5) 0.40257(14) 0.0338(11) Uani 1 1 d . . .
O9 O 0.13726(13) 0.0703(4) 0.16063(12) 0.0204(9) Uani 1 1 d . . .
O10 O 0.11271(18) 0.1388(6) 0.08670(16) 0.0481(15) Uani 1 1 d . . .
O11 O 0.15913(13) -0.1473(4) 0.18070(12) 0.0192(9) Uani 1 1 d . . .
O12 O 0.18650(15) -0.3790(4) 0.19751(13) 0.0260(10) Uani 1 1 d . . .
O13 O 0.19101(13) -0.0897(4) 0.30427(12) 0.0201(9) Uani 1 1 d . . .
O14 O 0.22692(18) -0.1531(6) 0.37903(14) 0.0414(13) Uani 1 1 d . . .
O15 O 0.15925(13) 0.1244(4) 0.29050(12) 0.0186(9) Uani 1 1 d . . .
O16 O 0.10227(17) 0.3122(4) 0.27730(17) 0.0366(12) Uani 1 1 d . . .
N1 N 0.43862(18) 0.3224(6) 0.19530(17) 0.0281(13) Uani 1 1 d . . .
H1 H 0.4630 0.3743 0.2074 0.034 Uiso 1 1 calc R . .
N2 N 0.4310(2) 0.3415(7) 0.11421(19) 0.0450(17) Uani 1 1 d . . .
N3 N 0.3681(2) 0.3643(8) 0.05728(19) 0.0486(18) Uani 1 1 d . . .
N4 N 0.4152(2) 0.1801(7) 0.06682(18) 0.0379(15) Uani 1 1 d . . .
N5 N 0.48955(19) 0.2087(6) 0.37046(18) 0.0336(14) Uani 1 1 d . . .
H5 H 0.5118 0.1736 0.3640 0.040 Uiso 1 1 calc R . .
N6 N 0.5387(2) 0.2035(7) 0.45485(19) 0.0408(15) Uani 1 1 d . . .
N7 N 0.5423(2) 0.3586(7) 0.5006(2) 0.0467(17) Uani 1 1 d . . .
N8 N 0.4939(2) 0.1810(7) 0.4903(2) 0.0498(18) Uani 1 1 d . . .
N9 N 0.33509(14) 0.1649(4) 0.26034(14) 0.0134(9) Uani 1 1 d . . .
N10 N 0.16188(15) 0.0009(5) 0.23346(15) 0.0168(10) Uani 1 1 d . . .
N11 N 0.00127(17) -0.0828(6) 0.13436(17) 0.0299(13) Uani 1 1 d . . .
H11 H -0.0184 -0.0552 0.1454 0.036 Uiso 1 1 calc R . .
N12 N 0.0117(2) -0.1565(9) 0.06373(19) 0.055(2) Uani 1 1 d . . .
N13 N 0.0159(3) -0.3188(12) 0.0225(3) 0.077(3) Uani 1 1 d U . .
N14 N 0.0428(3) -0.1041(10) 0.0193(2) 0.068(2) Uani 1 1 d U . .
N15 N 0.06431(18) -0.1503(6) 0.30699(16) 0.0282(13) Uani 1 1 d . . .
H15 H 0.0418 -0.2097 0.2967 0.034 Uiso 1 1 calc R . .
N16 N 0.0739(2) -0.1415(8) 0.3890(2) 0.0486(18) Uani 1 1 d . . .
N17 N 0.0821(2) 0.0340(8) 0.42971(18) 0.0472(18) Uani 1 1 d . . .
N18 N 0.1402(2) -0.1189(8) 0.4434(2) 0.0496(18) Uani 1 1 d . . .
C1 C 0.31038(19) 0.4140(6) 0.19200(19) 0.0223(13) Uani 1 1 d . . .
C2 C 0.3258(2) 0.4886(6) 0.2259(2) 0.0279(15) Uani 1 1 d . . .
H2 H 0.3376 0.4492 0.2512 0.033 Uiso 1 1 calc R . .
C3 C 0.3238(2) 0.6212(7) 0.2225(3) 0.0370(18) Uani 1 1 d . . .
H3 H 0.3344 0.6731 0.2456 0.044 Uiso 1 1 calc R . .
C4 C 0.3065(3) 0.6776(7) 0.1857(3) 0.048(2) Uani 1 1 d . . .
H4 H 0.3059 0.7685 0.1836 0.058 Uiso 1 1 calc R . .
C5 C 0.2901(3) 0.6042(8) 0.1520(3) 0.045(2) Uani 1 1 d . . .
H5A H 0.2771 0.6440 0.1269 0.055 Uiso 1 1 calc R . .
C6 C 0.2928(2) 0.4711(7) 0.1550(2) 0.0321(16) Uani 1 1 d . . .
C7 C 0.2627(4) 0.4428(11) 0.0852(3) 0.077(4) Uani 1 1 d . . .
H7A H 0.2366 0.4945 0.0813 0.116 Uiso 1 1 calc R . .
H7B H 0.2553 0.3744 0.0653 0.116 Uiso 1 1 calc R . .
H7C H 0.2856 0.4975 0.0824 0.116 Uiso 1 1 calc R . .
C8 C 0.3468(2) 0.0280(6) 0.16803(19) 0.0219(13) Uani 1 1 d . . .
C9 C 0.3285(2) 0.0904(7) 0.1323(2) 0.0286(15) Uani 1 1 d . . .
H9 H 0.3088 0.1597 0.1293 0.034 Uiso 1 1 calc R . .
C10 C 0.3389(3) 0.0515(8) 0.1006(2) 0.0403(19) Uani 1 1 d . . .
H10 H 0.3271 0.0954 0.0761 0.048 Uiso 1 1 calc R . .
C11 C 0.3667(3) -0.0516(9) 0.1052(2) 0.048(2) Uani 1 1 d . . .
H11A H 0.3733 -0.0803 0.0834 0.058 Uiso 1 1 calc R . .
C12 C 0.3850(3) -0.1138(8) 0.1414(3) 0.0426(19) Uani 1 1 d . . .
H12 H 0.4045 -0.1835 0.1442 0.051 Uiso 1 1 calc R . .
C13 C 0.3754(2) -0.0764(6) 0.1734(2) 0.0265(14) Uani 1 1 d . . .
C14 C 0.4249(3) -0.2228(7) 0.2171(3) 0.0417(19) Uani 1 1 d . . .
H14A H 0.4133 -0.2971 0.1999 0.063 Uiso 1 1 calc R . .
H14B H 0.4353 -0.2500 0.2448 0.063 Uiso 1 1 calc R . .
H14C H 0.4493 -0.1857 0.2117 0.063 Uiso 1 1 calc R . .
C15 C 0.4045(3) 0.4016(7) 0.1652(2) 0.0375(18) Uani 1 1 d . . .
H15A H 0.3975 0.4763 0.1784 0.045 Uiso 1 1 calc R . .
H15B H 0.3775 0.3499 0.1533 0.045 Uiso 1 1 calc R . .
C16 C 0.4520(3) 0.2154(8) 0.1736(2) 0.0422(19) Uani 1 1 d . . .
H16A H 0.4763 0.1658 0.1930 0.051 Uiso 1 1 calc R . .
H16B H 0.4270 0.1565 0.1616 0.051 Uiso 1 1 calc R . .
C17 C 0.4660(3) 0.2640(10) 0.1426(2) 0.048(2) Uani 1 1 d . . .
H17A H 0.4927 0.3170 0.1547 0.058 Uiso 1 1 calc R . .
H17B H 0.4732 0.1911 0.1288 0.058 Uiso 1 1 calc R . .
C19 C 0.4183(3) 0.4488(8) 0.1328(2) 0.0417(19) Uani 1 1 d . . .
H19A H 0.3938 0.4958 0.1128 0.050 Uiso 1 1 calc R . .
H19B H 0.4433 0.5087 0.1440 0.050 Uiso 1 1 calc R . .
C20 C 0.4036(3) 0.2909(9) 0.0781(2) 0.0409(19) Uani 1 1 d . . .
C21 C 0.3440(3) 0.3165(10) 0.0216(2) 0.049(2) Uani 1 1 d . . .
H21 H 0.3188 0.3633 0.0056 0.059 Uiso 1 1 calc R . .
C22 C 0.3532(3) 0.2052(10) 0.0067(2) 0.048(2) Uani 1 1 d . . .
H22 H 0.3352 0.1747 -0.0187 0.057 Uiso 1 1 calc R . .
C23 C 0.3893(3) 0.1404(8) 0.0303(2) 0.0400(18) Uani 1 1 d . . .
H23 H 0.3968 0.0631 0.0206 0.048 Uiso 1 1 calc R . .
C24 C 0.35095(19) 0.3716(6) 0.35203(18) 0.0198(12) Uani 1 1 d . . .
C25 C 0.3738(2) 0.3178(6) 0.3883(2) 0.0265(14) Uani 1 1 d . . .
H25 H 0.3864 0.2349 0.3901 0.032 Uiso 1 1 calc R . .
C26 C 0.3784(3) 0.3849(7) 0.4221(2) 0.0369(17) Uani 1 1 d . . .
H26 H 0.3948 0.3492 0.4473 0.044 Uiso 1 1 calc R . .
C27 C 0.3593(3) 0.5028(8) 0.4194(2) 0.043(2) Uani 1 1 d . . .
H27 H 0.3622 0.5476 0.4429 0.052 Uiso 1 1 calc R . .
C28 C 0.3361(3) 0.5578(7) 0.3833(2) 0.0355(17) Uani 1 1 d . . .
H28 H 0.3231 0.6399 0.3819 0.043 Uiso 1 1 calc R . .
C29 C 0.3317(2) 0.4921(6) 0.3488(2) 0.0244(14) Uani 1 1 d . . .
C30 C 0.2917(2) 0.6629(6) 0.3066(2) 0.0327(16) Uani 1 1 d . . .
H30A H 0.2720 0.6695 0.3209 0.049 Uiso 1 1 calc R . .
H30B H 0.2753 0.6799 0.2785 0.049 Uiso 1 1 calc R . .
H30C H 0.3153 0.7258 0.3172 0.049 Uiso 1 1 calc R . .
C31 C 0.37837(19) -0.0347(6) 0.34068(19) 0.0200(12) Uani 1 1 d . . .
C32 C 0.39001(18) -0.1041(6) 0.3135(2) 0.0227(13) Uani 1 1 d . . .
H32 H 0.3842 -0.0713 0.2878 0.027 Uiso 1 1 calc R . .
C33 C 0.4103(2) -0.2222(7) 0.3251(2) 0.0326(16) Uani 1 1 d . . .
H33 H 0.4184 -0.2717 0.3072 0.039 Uiso 1 1 calc R . .
C34 C 0.4187(2) -0.2679(7) 0.3631(2) 0.0395(19) Uani 1 1 d . . .
H34 H 0.4325 -0.3489 0.3708 0.047 Uiso 1 1 calc R . .
C35 C 0.4075(2) -0.1984(7) 0.3895(2) 0.0348(17) Uani 1 1 d . . .
H35 H 0.4135 -0.2312 0.4153 0.042 Uiso 1 1 calc R . .
C36 C 0.3874(2) -0.0801(6) 0.3788(2) 0.0267(14) Uani 1 1 d . . .
C37 C 0.3865(4) -0.0398(10) 0.4432(3) 0.063(3) Uani 1 1 d . . .
H37A H 0.3712 -0.1197 0.4440 0.095 Uiso 1 1 calc R . .
H37B H 0.3776 0.0276 0.4573 0.095 Uiso 1 1 calc R . .
H37C H 0.4181 -0.0533 0.4558 0.095 Uiso 1 1 calc R . .
C38 C 0.4810(2) 0.1117(7) 0.3966(2) 0.0397(19) Uani 1 1 d . . .
H38A H 0.4717 0.0303 0.3819 0.048 Uiso 1 1 calc R . .
H38B H 0.4568 0.1421 0.4041 0.048 Uiso 1 1 calc R . .
C39 C 0.5210(3) 0.0871(8) 0.4337(3) 0.0434(19) Uani 1 1 d . . .
H39A H 0.5131 0.0284 0.4512 0.052 Uiso 1 1 calc R . .
H39B H 0.5437 0.0443 0.4265 0.052 Uiso 1 1 calc R . .
C41 C 0.5492(3) 0.2983(8) 0.4296(2) 0.0426(19) Uani 1 1 d . . .
H41A H 0.5725 0.2641 0.4215 0.051 Uiso 1 1 calc R . .
H41B H 0.5600 0.3785 0.4446 0.051 Uiso 1 1 calc R . .
C42 C 0.5090(2) 0.3258(7) 0.3937(2) 0.0377(18) Uani 1 1 d . . .
H42A H 0.4869 0.3673 0.4019 0.045 Uiso 1 1 calc R . .
H42B H 0.5166 0.3869 0.3765 0.045 Uiso 1 1 calc R . .
C43 C 0.5243(3) 0.2511(8) 0.4832(2) 0.0387(18) Uani 1 1 d . . .
C44 C 0.5294(3) 0.4017(9) 0.5289(2) 0.044(2) Uani 1 1 d . . .
H44 H 0.5419 0.4784 0.5426 0.053 Uiso 1 1 calc R . .
C45 C 0.4986(3) 0.3375(10) 0.5386(3) 0.051(2) Uani 1 1 d . . .
H45 H 0.4893 0.3695 0.5584 0.062 Uiso 1 1 calc R . .
C46 C 0.4820(3) 0.2294(9) 0.5194(3) 0.048(2) Uani 1 1 d . . .
H46 H 0.4610 0.1839 0.5264 0.057 Uiso 1 1 calc R . .
C47 C 0.29065(17) 0.1238(5) 0.25321(16) 0.0137(11) Uani 1 1 d . . .
C48 C 0.25885(18) 0.2133(5) 0.25076(17) 0.0169(12) Uani 1 1 d . . .
H48 H 0.2659 0.3020 0.2536 0.020 Uiso 1 1 calc R . .
C49 C 0.21637(19) 0.1727(6) 0.24408(17) 0.0172(12) Uani 1 1 d . . .
H49 H 0.1943 0.2339 0.2421 0.021 Uiso 1 1 calc R . .
C50 C 0.20631(18) 0.0433(6) 0.24030(17) 0.0159(11) Uani 1 1 d . . .
C51 C 0.23834(18) -0.0473(6) 0.24265(17) 0.0170(12) Uani 1 1 d . . .
H51 H 0.2313 -0.1360 0.2400 0.020 Uiso 1 1 calc R . .
C52 C 0.28040(19) -0.0068(6) 0.24890(18) 0.0192(12) Uani 1 1 d . . .
H52 H 0.3023 -0.0679 0.2503 0.023 Uiso 1 1 calc R . .
C53 C 0.11294(19) 0.1838(6) 0.1501(2) 0.0259(15) Uani 1 1 d . . .
C54 C 0.1031(2) 0.2578(6) 0.1762(2) 0.0317(16) Uani 1 1 d . . .
H54 H 0.1115 0.2313 0.2029 0.038 Uiso 1 1 calc R . .
C55 C 0.0805(3) 0.3729(7) 0.1634(3) 0.053(3) Uani 1 1 d . . .
H55 H 0.0735 0.4254 0.1815 0.064 Uiso 1 1 calc R . .
C56 C 0.0684(3) 0.4098(9) 0.1247(4) 0.068(3) Uani 1 1 d . . .
H56 H 0.0534 0.4886 0.1161 0.081 Uiso 1 1 calc R . .
C57 C 0.0778(3) 0.3356(9) 0.0986(3) 0.059(3) Uani 1 1 d . . .
H57 H 0.0684 0.3623 0.0718 0.071 Uiso 1 1 calc R . .
C58 C 0.1009(2) 0.2201(8) 0.1102(3) 0.042(2) Uani 1 1 d . . .
C59 C 0.0989(4) 0.1746(13) 0.0455(3) 0.077(4) Uani 1 1 d . . .
H59A H 0.0669 0.1695 0.0329 0.115 Uiso 1 1 calc R . .
H59B H 0.1121 0.1159 0.0322 0.115 Uiso 1 1 calc R . .
H59C H 0.1084 0.2625 0.0435 0.115 Uiso 1 1 calc R . .
C60 C 0.15273(18) -0.2258(6) 0.14843(18) 0.0190(12) Uani 1 1 d . . .
C61 C 0.1350(2) -0.1858(7) 0.10985(19) 0.0263(14) Uani 1 1 d . . .
H61 H 0.1246 -0.1004 0.1036 0.032 Uiso 1 1 calc R . .
C62 C 0.1324(2) -0.2722(7) 0.0800(2) 0.0321(16) Uani 1 1 d . . .
H62 H 0.1198 -0.2462 0.0531 0.039 Uiso 1 1 calc R . .
C63 C 0.1479(3) -0.3945(8) 0.0892(2) 0.0397(19) Uani 1 1 d . . .
H63 H 0.1465 -0.4521 0.0687 0.048 Uiso 1 1 calc R . .
C64 C 0.1658(2) -0.4352(7) 0.1280(2) 0.0340(16) Uani 1 1 d . . .
H64 H 0.1760 -0.5208 0.1340 0.041 Uiso 1 1 calc R . .
C65 C 0.1686(2) -0.3515(6) 0.1578(2) 0.0242(14) Uani 1 1 d . . .
C66 C 0.2048(2) -0.5032(6) 0.2083(2) 0.0334(16) Uani 1 1 d . . .
H66A H 0.1825 -0.5681 0.1953 0.050 Uiso 1 1 calc R . .
H66B H 0.2149 -0.5134 0.2370 0.050 Uiso 1 1 calc R . .
H66C H 0.2295 -0.5138 0.2000 0.050 Uiso 1 1 calc R . .
C67 C -0.0175(2) -0.2046(8) 0.1143(2) 0.0376(18) Uani 1 1 d . . .
H67A H -0.0480 -0.1906 0.0958 0.045 Uiso 1 1 calc R . .
H67B H -0.0176 -0.2693 0.1340 0.045 Uiso 1 1 calc R . .
C68 C 0.0094(3) -0.2523(9) 0.0921(2) 0.046(2) Uani 1 1 d . . .
H68A H 0.0393 -0.2726 0.1110 0.056 Uiso 1 1 calc R . .
H68B H -0.0038 -0.3322 0.0779 0.056 Uiso 1 1 calc R . .
C70 C 0.0257(3) -0.0310(10) 0.0811(3) 0.050(2) Uani 1 1 d . . .
H70A H 0.0231 0.0317 0.0600 0.060 Uiso 1 1 calc R . .
H70B H 0.0568 -0.0348 0.0993 0.060 Uiso 1 1 calc R . .
C71 C -0.0022(2) 0.0131(9) 0.1039(2) 0.044(2) Uani 1 1 d . . .
H71A H 0.0082 0.0974 0.1163 0.053 Uiso 1 1 calc R . .
H71B H -0.0331 0.0221 0.0856 0.053 Uiso 1 1 calc R . .
C72 C 0.0236(3) -0.1987(14) 0.0335(3) 0.070(4) Uani 1 1 d . . .
C73 C 0.0274(4) -0.3505(16) -0.0092(4) 0.093(4) Uani 1 1 d U . .
H73 H 0.0231 -0.4346 -0.0200 0.112 Uiso 1 1 calc R . .
C74 C 0.0453(4) -0.2552(13) -0.0243(3) 0.073(3) Uani 1 1 d U . .
H74 H 0.0522 -0.2760 -0.0466 0.088 Uiso 1 1 calc R . .
C75 C 0.0534(4) -0.1404(14) -0.0108(3) 0.079(3) Uani 1 1 d U . .
H75 H 0.0671 -0.0813 -0.0223 0.095 Uiso 1 1 calc R . .
C76 C 0.1919(2) -0.2200(6) 0.3134(2) 0.0246(14) Uani 1 1 d . . .
C77 C 0.17501(19) -0.3129(6) 0.2846(2) 0.0258(14) Uani 1 1 d . . .
H77 H 0.1631 -0.2896 0.2575 0.031 Uiso 1 1 calc R . .
C78 C 0.1757(2) -0.4410(7) 0.2957(3) 0.0372(18) Uani 1 1 d . . .
H78 H 0.1629 -0.5055 0.2764 0.045 Uiso 1 1 calc R . .
C79 C 0.1950(2) -0.4725(7) 0.3348(3) 0.040(2) Uani 1 1 d . . .
H79 H 0.1961 -0.5602 0.3422 0.048 Uiso 1 1 calc R . .
C80 C 0.2130(2) -0.3818(8) 0.3640(3) 0.0396(19) Uani 1 1 d . . .
H80 H 0.2265 -0.4066 0.3909 0.048 Uiso 1 1 calc R . .
C81 C 0.2111(2) -0.2526(7) 0.3531(2) 0.0316(16) Uani 1 1 d . . .
C82 C 0.2417(4) -0.1786(11) 0.4201(3) 0.069(3) Uani 1 1 d . . .
H82A H 0.2185 -0.2217 0.4260 0.104 Uiso 1 1 calc R . .
H82B H 0.2493 -0.0978 0.4348 0.104 Uiso 1 1 calc R . .
H82C H 0.2676 -0.2341 0.4280 0.104 Uiso 1 1 calc R . .
C83 C 0.1484(2) 0.1644(6) 0.3222(2) 0.0250(14) Uani 1 1 d . . .
C84 C 0.1672(2) 0.1122(8) 0.3590(2) 0.0326(16) Uani 1 1 d . . .
H84 H 0.1872 0.0429 0.3637 0.039 Uiso 1 1 calc R . .
C85 C 0.1569(3) 0.1610(9) 0.3896(3) 0.048(2) Uani 1 1 d . . .
H85 H 0.1700 0.1246 0.4152 0.057 Uiso 1 1 calc R . .
C86 C 0.1285(3) 0.2595(9) 0.3835(3) 0.050(2) Uani 1 1 d . . .
H86 H 0.1220 0.2923 0.4049 0.060 Uiso 1 1 calc R . .
C87 C 0.1090(2) 0.3125(8) 0.3464(3) 0.043(2) Uani 1 1 d . . .
H87 H 0.0887 0.3809 0.3423 0.052 Uiso 1 1 calc R . .
C88 C 0.1187(2) 0.2665(6) 0.3146(2) 0.0295(16) Uani 1 1 d . . .
C89 C 0.0650(3) 0.3962(8) 0.2684(3) 0.052(2) Uani 1 1 d . . .
H89A H 0.0437 0.3572 0.2779 0.078 Uiso 1 1 calc R . .
H89B H 0.0513 0.4095 0.2398 0.078 Uiso 1 1 calc R . .
H89C H 0.0746 0.4789 0.2816 0.078 Uiso 1 1 calc R . .
C90 C 0.1009(2) -0.2157(8) 0.3391(2) 0.0363(17) Uani 1 1 d . . .
H90A H 0.1266 -0.1578 0.3482 0.044 Uiso 1 1 calc R . .
H90B H 0.1092 -0.2936 0.3281 0.044 Uiso 1 1 calc R . .
C91 C 0.0905(3) -0.2534(9) 0.3739(2) 0.046(2) Uani 1 1 d . . .
H91A H 0.0681 -0.3220 0.3661 0.055 Uiso 1 1 calc R . .
H91B H 0.1171 -0.2875 0.3950 0.055 Uiso 1 1 calc R . .
C93 C 0.0356(3) -0.0851(9) 0.3583(2) 0.044(2) Uani 1 1 d . . .
H93A H 0.0253 -0.0105 0.3691 0.052 Uiso 1 1 calc R . .
H93B H 0.0116 -0.1490 0.3490 0.052 Uiso 1 1 calc R . .
C94 C 0.0474(2) -0.0435(8) 0.3245(2) 0.0394(18) Uani 1 1 d . . .
H94A H 0.0212 -0.0061 0.3037 0.047 Uiso 1 1 calc R . .
H94B H 0.0699 0.0245 0.3337 0.047 Uiso 1 1 calc R . .
C95 C 0.1003(3) -0.0723(9) 0.4216(2) 0.043(2) Uani 1 1 d . . .
C96 C 0.1064(3) 0.0963(10) 0.4623(2) 0.053(2) Uani 1 1 d . . .
H96 H 0.0945 0.1718 0.4688 0.063 Uiso 1 1 calc R . .
C97 C 0.1478(3) 0.0587(11) 0.4875(3) 0.057(3) Uani 1 1 d . . .
H97 H 0.1646 0.1047 0.5108 0.068 Uiso 1 1 calc R . .
C98 C 0.1628(3) -0.0526(10) 0.4757(3) 0.055(2) Uani 1 1 d . . .
H98 H 0.1910 -0.0831 0.4918 0.066 Uiso 1 1 calc R . .
N19 N 0.2054(4) 0.1756(14) 0.0672(4) 0.124(4) Uani 1 1 d U . .
C108 C 0.2131(4) 0.1373(14) 0.0992(4) 0.083(4) Uani 1 1 d U . .
C109 C 0.2228(3) 0.0932(15) 0.1378(3) 0.091(5) Uani 1 1 d . . .
H10G H 0.1956 0.0684 0.1409 0.136 Uiso 1 1 calc R . .
H10H H 0.2372 0.1615 0.1566 0.136 Uiso 1 1 calc R . .
H10I H 0.2423 0.0187 0.1429 0.136 Uiso 1 1 calc R . .
N20 N 0.2814(3) 0.1385(12) 0.4281(3) 0.094(3) Uani 1 1 d U . .
C110 C 0.2769(3) 0.1437(13) 0.3959(3) 0.073(4) Uani 1 1 d . . .
C111 C 0.2708(2) 0.1439(9) 0.3559(2) 0.045(2) Uani 1 1 d . . .
H11B H 0.2495 0.0777 0.3419 0.067 Uiso 1 1 calc R . .
H11C H 0.2988 0.1262 0.3533 0.067 Uiso 1 1 calc R . .
H11D H 0.2600 0.2281 0.3444 0.067 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 61.11(2) . . ?
Cu1 I2 Cu2 60.78(2) . . ?
Cu3 I3 Cu4 63.12(3) . . ?
Cu4 I4 Cu3 60.80(2) . . ?
N1 Cu1 P1 120.31(17) . . ?
N1 Cu1 I2 106.63(15) . . ?
P1 Cu1 I2 109.40(5) . . ?
N1 Cu1 Cu2 146.70(17) . . ?
P1 Cu1 Cu2 92.81(5) . . ?
I2 Cu1 Cu2 60.61(2) . . ?
N1 Cu1 I1 99.45(18) . . ?
P1 Cu1 I1 118.27(5) . . ?
I2 Cu1 I1 100.47(3) . . ?
Cu2 Cu1 I1 57.58(2) . . ?
N5 Cu2 P2 124.47(18) . . ?
N5 Cu2 I1 106.02(17) . . ?
P2 Cu2 I1 111.61(5) . . ?
N5 Cu2 I2 93.88(18) . . ?
P2 Cu2 I2 115.84(5) . . ?
I1 Cu2 I2 101.71(3) . . ?
N5 Cu2 Cu1 142.41(17) . . ?
P2 Cu2 Cu1 92.14(5) . . ?
I1 Cu2 Cu1 61.31(2) . . ?
I2 Cu2 Cu1 58.61(2) . . ?
N11 Cu3 P3 134.35(17) . . ?
N11 Cu3 I3 101.87(17) . . ?
P3 Cu3 I3 110.97(5) . . ?
N11 Cu3 Cu4 131.33(16) . . ?
P3 Cu3 Cu4 93.08(5) . . ?
I3 Cu3 Cu4 60.14(3) . . ?
N11 Cu3 I4 87.76(17) . . ?
P3 Cu3 I4 114.07(5) . . ?
I3 Cu3 I4 102.23(3) . . ?
Cu4 Cu3 I4 57.61(2) . . ?
N15 Cu4 P4 121.63(17) . . ?
N15 Cu4 I4 107.62(16) . . ?
P4 Cu4 I4 106.22(5) . . ?
N15 Cu4 I3 100.51(17) . . ?
P4 Cu4 I3 116.46(5) . . ?
I4 Cu4 I3 102.69(3) . . ?
N15 Cu4 Cu3 147.01(17) . . ?
P4 Cu4 Cu3 91.14(5) . . ?
I4 Cu4 Cu3 61.59(3) . . ?
I3 Cu4 Cu3 56.74(2) . . ?
O3 P1 O1 96.5(2) . . ?
O3 P1 N9 96.9(2) . . ?
O1 P1 N9 102.3(2) . . ?
O3 P1 Cu1 119.39(16) . . ?
O1 P1 Cu1 120.58(16) . . ?
N9 P1 Cu1 116.67(17) . . ?
O5 P2 O7 97.1(2) . . ?
O5 P2 N9 96.7(2) . . ?
O7 P2 N9 101.4(2) . . ?
O5 P2 Cu2 119.02(17) . . ?
O7 P2 Cu2 121.17(16) . . ?
N9 P2 Cu2 116.89(17) . . ?
O11 P3 O9 96.3(2) . . ?
O11 P3 N10 95.8(2) . . ?
O9 P3 N10 102.3(2) . . ?
O11 P3 Cu3 121.28(17) . . ?
O9 P3 Cu3 120.86(16) . . ?
N10 P3 Cu3 115.65(17) . . ?
O15 P4 O13 97.0(2) . . ?
O15 P4 N10 97.2(2) . . ?
O13 P4 N10 101.5(2) . . ?
O15 P4 Cu4 118.61(16) . . ?
O13 P4 Cu4 120.54(16) . . ?
N10 P4 Cu4 117.53(18) . . ?
C1 O1 P1 122.9(4) . . ?
C6 O2 C7 116.9(7) . . ?
C8 O3 P1 120.8(4) . . ?
C13 O4 C14 116.5(6) . . ?
C24 O5 P2 126.6(4) . . ?
C29 O6 C30 118.0(5) . . ?
C31 O7 P2 123.1(4) . . ?
C36 O8 C37 118.1(6) . . ?
C53 O9 P3 122.7(4) . . ?
C58 O10 C59 116.3(7) . . ?
C60 O11 P3 130.1(4) . . ?
C65 O12 C66 116.8(5) . . ?
C76 O13 P4 122.6(4) . . ?
C81 O14 C82 118.6(7) . . ?
C83 O15 P4 120.6(4) . . ?
C88 O16 C89 115.0(6) . . ?
C15 N1 C16 107.9(6) . . ?
C15 N1 Cu1 111.3(4) . . ?
C16 N1 Cu1 114.5(4) . . ?
C15 N1 H1 107.6 . . ?
C16 N1 H1 107.6 . . ?
Cu1 N1 H1 107.6 . . ?
C20 N2 C19 122.5(7) . . ?
C20 N2 C17 121.2(7) . . ?
C19 N2 C17 112.4(6) . . ?
C21 N3 C20 113.7(7) . . ?
C20 N4 C23 115.2(7) . . ?
C42 N5 C38 109.7(6) . . ?
C42 N5 Cu2 118.1(5) . . ?
C38 N5 Cu2 113.1(4) . . ?
C42 N5 H5 104.9 . . ?
C38 N5 H5 104.9 . . ?
Cu2 N5 H5 104.9 . . ?
C43 N6 C39 121.2(7) . . ?
C43 N6 C41 117.1(7) . . ?
C39 N6 C41 111.8(6) . . ?
C43 N7 C44 116.3(8) . . ?
C43 N8 C46 114.0(8) . . ?
C47 N9 P1 121.1(4) . . ?
C47 N9 P2 118.9(4) . . ?
P1 N9 P2 119.8(3) . . ?
C50 N10 P4 118.7(4) . . ?
C50 N10 P3 119.9(4) . . ?
P4 N10 P3 121.2(3) . . ?
C71 N11 C67 108.0(6) . . ?
C71 N11 Cu3 114.2(5) . . ?
C67 N11 Cu3 119.3(4) . . ?
C71 N11 H11 104.6 . . ?
C67 N11 H11 104.6 . . ?
Cu3 N11 H11 104.6 . . ?
C72 N12 C70 119.9(9) . . ?
C72 N12 C68 117.3(9) . . ?
C70 N12 C68 113.5(6) . . ?
C72 N13 C73 113.7(12) . . ?
C75 N14 C72 114.5(11) . . ?
C90 N15 C94 109.1(5) . . ?
C90 N15 Cu4 111.4(4) . . ?
C94 N15 Cu4 114.1(5) . . ?
C90 N15 H15 107.3 . . ?
C94 N15 H15 107.3 . . ?
Cu4 N15 H15 107.3 . . ?
C95 N16 C93 122.1(7) . . ?
C95 N16 C91 122.2(7) . . ?
C93 N16 C91 111.4(7) . . ?
C96 N17 C95 115.7(7) . . ?
C98 N18 C95 115.5(8) . . ?
C6 C1 C2 120.5(6) . . ?
C6 C1 O1 116.6(6) . . ?
C2 C1 O1 122.8(6) . . ?
C1 C2 C3 119.4(7) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
O2 C6 C1 115.3(7) . . ?
O2 C6 C5 125.0(7) . . ?
C1 C6 C5 119.7(8) . . ?
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 121.3(6) . . ?
C9 C8 C13 121.9(6) . . ?
O3 C8 C13 116.8(6) . . ?
C8 C9 C10 119.7(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 121.3(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O4 C13 C12 126.5(7) . . ?
O4 C13 C8 116.2(6) . . ?
C12 C13 C8 117.4(7) . . ?
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 . . ?
N1 C15 C19 113.2(6) . . ?
N1 C15 H15A 108.9 . . ?
C19 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C19 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 N1 112.8(7) . . ?
C17 C16 H16A 109.0 . . ?
N1 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
N1 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 C16 110.0(6) . . ?
N2 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N2 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C19 C15 110.2(7) . . ?
N2 C19 H19A 109.6 . . ?
C15 C19 H19A 109.6 . . ?
N2 C19 H19B 109.6 . . ?
C15 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 N3 126.9(7) . . ?
N4 C20 N2 117.6(7) . . ?
N3 C20 N2 115.5(7) . . ?
N3 C21 C22 124.5(8) . . ?
N3 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C21 C22 C23 116.4(8) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 H22 121.8 . . ?
N4 C23 C22 123.3(8) . . ?
N4 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C25 C24 C29 121.1(6) . . ?
C25 C24 O5 123.8(6) . . ?
C29 C24 O5 114.8(5) . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.1(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.2(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 119.5(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
O6 C29 C24 116.0(6) . . ?
O6 C29 C28 125.4(6) . . ?
C24 C29 C28 118.6(6) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 C32 122.4(6) . . ?
O7 C31 C36 116.0(5) . . ?
C32 C31 C36 121.6(6) . . ?
C31 C32 C33 118.3(6) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 121.3(7) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.1(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
O8 C36 C35 125.4(6) . . ?
O8 C36 C31 115.6(6) . . ?
C35 C36 C31 118.9(7) . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 112.2(6) . . ?
N5 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N5 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N6 C39 C38 112.1(6) . . ?
N6 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
N6 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N6 C41 C42 109.7(6) . . ?
N6 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
N6 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N5 C42 C41 113.0(7) . . ?
N5 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
N5 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N7 C43 N8 127.2(8) . . ?
N7 C43 N6 116.4(7) . . ?
N8 C43 N6 116.4(8) . . ?
N7 C44 C45 121.4(9) . . ?
N7 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 118.3(9) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 N8 122.8(9) . . ?
C45 C46 H46 118.6 . . ?
N8 C46 H46 118.6 . . ?
C52 C47 C48 120.3(5) . . ?
C52 C47 N9 119.5(5) . . ?
C48 C47 N9 120.2(5) . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 N10 120.0(5) . . ?
C51 C50 N10 119.6(5) . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C47 120.0(5) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C54 C53 O9 123.6(6) . . ?
C54 C53 C58 121.7(6) . . ?
O9 C53 C58 114.7(6) . . ?
C53 C54 C55 119.6(8) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 119.5(9) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.9(8) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C58 121.5(9) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
O10 C58 C57 126.6(8) . . ?
O10 C58 C53 116.7(6) . . ?
C57 C58 C53 116.7(9) . . ?
O10 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 O11 124.3(6) . . ?
C61 C60 C65 120.6(6) . . ?
O11 C60 C65 114.9(5) . . ?
C60 C61 C62 119.0(6) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C63 C62 C61 120.3(7) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.9(7) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 119.7(7) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
O12 C65 C64 125.4(6) . . ?
O12 C65 C60 115.1(5) . . ?
C64 C65 C60 119.5(6) . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N11 C67 C68 109.4(6) . . ?
N11 C67 H67A 109.8 . . ?
C68 C67 H67A 109.8 . . ?
N11 C67 H67B 109.8 . . ?
C68 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
N12 C68 C67 111.1(7) . . ?
N12 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
N12 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
N12 C70 C71 110.6(7) . . ?
N12 C70 H70A 109.5 . . ?
C71 C70 H70A 109.5 . . ?
N12 C70 H70B 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
N11 C71 C70 108.6(7) . . ?
N11 C71 H71A 110.0 . . ?
C70 C71 H71A 110.0 . . ?
N11 C71 H71B 110.0 . . ?
C70 C71 H71B 110.0 . . ?
H71A C71 H71B 108.3 . . ?
N13 C72 N14 129.1(10) . . ?
N13 C72 N12 118.1(11) . . ?
N14 C72 N12 112.8(12) . . ?
C74 C73 N13 117.3(13) . . ?
C74 C73 H73 121.4 . . ?
N13 C73 H73 121.4 . . ?
C75 C74 C73 125.4(13) . . ?
C75 C74 H74 117.3 . . ?
C73 C74 H74 117.3 . . ?
C74 C75 N14 120.0(13) . . ?
C74 C75 H75 120.0 . . ?
N14 C75 H75 120.0 . . ?
C77 C76 C81 121.1(6) . . ?
C77 C76 O13 122.3(6) . . ?
C81 C76 O13 116.6(6) . . ?
C76 C77 C78 119.5(7) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C79 C78 C77 119.0(7) . . ?
C79 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
C78 C79 C80 122.5(7) . . ?
C78 C79 H79 118.7 . . ?
C80 C79 H79 118.7 . . ?
C79 C80 C81 118.7(7) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
O14 C81 C76 116.2(6) . . ?
O14 C81 C80 124.8(7) . . ?
C76 C81 C80 119.1(7) . . ?
O14 C82 H82A 109.5 . . ?
O14 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O14 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 O15 122.3(6) . . ?
C84 C83 C88 121.4(6) . . ?
O15 C83 C88 116.3(6) . . ?
C83 C84 C85 119.4(8) . . ?
C83 C84 H84 120.3 . . ?
C85 C84 H84 120.3 . . ?
C86 C85 C84 121.1(9) . . ?
C86 C85 H85 119.4 . . ?
C84 C85 H85 119.4 . . ?
C85 C86 C87 120.1(7) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C88 120.7(7) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.6 . . ?
O16 C88 C87 125.9(7) . . ?
O16 C88 C83 116.8(6) . . ?
C87 C88 C83 117.3(7) . . ?
O16 C89 H89A 109.5 . . ?
O16 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O16 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N15 C90 C91 114.2(6) . . ?
N15 C90 H90A 108.7 . . ?
C91 C90 H90A 108.7 . . ?
N15 C90 H90B 108.7 . . ?
C91 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
N16 C91 C90 110.4(7) . . ?
N16 C91 H91A 109.6 . . ?
C90 C91 H91A 109.6 . . ?
N16 C91 H91B 109.6 . . ?
C90 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
N16 C93 C94 109.3(6) . . ?
N16 C93 H93A 109.8 . . ?
C94 C93 H93A 109.8 . . ?
N16 C93 H93B 109.8 . . ?
C94 C93 H93B 109.8 . . ?
H93A C93 H93B 108.3 . . ?
N15 C94 C93 113.3(7) . . ?
N15 C94 H94A 108.9 . . ?
C93 C94 H94A 108.9 . . ?
N15 C94 H94B 108.9 . . ?
C93 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
N17 C95 N18 125.8(8) . . ?
N17 C95 N16 115.7(7) . . ?
N18 C95 N16 118.4(8) . . ?
N17 C96 C97 124.5(9) . . ?
N17 C96 H96 117.7 . . ?
C97 C96 H96 117.7 . . ?
C96 C97 C98 113.9(9) . . ?
C96 C97 H97 123.0 . . ?
C98 C97 H97 123.0 . . ?
N18 C98 C97 124.5(8) . . ?
N18 C98 H98 117.7 . . ?
C97 C98 H98 117.7 . . ?
N19 C108 C109 179.1(16) . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
N20 C110 C111 177.2(14) . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 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 2.6178(9) . ?
I1 Cu1 2.7207(9) . ?
I2 Cu1 2.6558(9) . ?
I2 Cu2 2.7109(9) . ?
I3 Cu3 2.5885(9) . ?
I3 Cu4 2.6846(9) . ?
I4 Cu4 2.6710(9) . ?
I4 Cu3 2.7820(9) . ?
Cu1 N1 2.039(5) . ?
Cu1 P1 2.1729(16) . ?
Cu1 Cu2 2.7154(11) . ?
Cu2 N5 2.077(6) . ?
Cu2 P2 2.1595(16) . ?
Cu3 N11 2.066(5) . ?
Cu3 P3 2.1664(16) . ?
Cu3 Cu4 2.7612(11) . ?
Cu4 N15 2.050(5) . ?
Cu4 P4 2.1740(16) . ?
P1 O3 1.619(4) . ?
P1 O1 1.639(4) . ?
P1 N9 1.679(5) . ?
P2 O5 1.611(4) . ?
P2 O7 1.623(4) . ?
P2 N9 1.695(5) . ?
P3 O11 1.612(4) . ?
P3 O9 1.622(4) . ?
P3 N10 1.685(5) . ?
P4 O15 1.618(4) . ?
P4 O13 1.635(4) . ?
P4 N10 1.690(5) . ?
O1 C1 1.387(7) . ?
O2 C6 1.372(9) . ?
O2 C7 1.423(9) . ?
O3 C8 1.393(7) . ?
O4 C13 1.351(8) . ?
O4 C14 1.427(8) . ?
O5 C24 1.396(7) . ?
O6 C29 1.360(8) . ?
O6 C30 1.437(8) . ?
O7 C31 1.389(7) . ?
O8 C36 1.359(8) . ?
O8 C37 1.444(9) . ?
O9 C53 1.400(7) . ?
O10 C58 1.364(11) . ?
O10 C59 1.448(9) . ?
O11 C60 1.386(7) . ?
O12 C65 1.374(8) . ?
O12 C66 1.420(7) . ?
O13 C76 1.396(7) . ?
O14 C81 1.368(9) . ?
O14 C82 1.419(9) . ?
O15 C83 1.401(7) . ?
O16 C88 1.349(9) . ?
O16 C89 1.445(9) . ?
N1 C15 1.491(9) . ?
N1 C16 1.528(9) . ?
N1 H1 0.9300 . ?
N2 C20 1.390(10) . ?
N2 C19 1.453(10) . ?
N2 C17 1.468(10) . ?
N3 C21 1.339(10) . ?
N3 C20 1.365(10) . ?
N4 C20 1.332(10) . ?
N4 C23 1.348(10) . ?
N5 C42 1.486(9) . ?
N5 C38 1.491(10) . ?
N5 H5 0.9300 . ?
N6 C43 1.389(10) . ?
N6 C39 1.438(10) . ?
N6 C41 1.481(10) . ?
N7 C43 1.314(11) . ?
N7 C44 1.337(10) . ?
N8 C43 1.344(10) . ?
N8 C46 1.365(11) . ?
N9 C47 1.454(7) . ?
N10 C50 1.460(7) . ?
N11 C71 1.470(9) . ?
N11 C67 1.480(9) . ?
N11 H11 0.9300 . ?
N12 C72 1.378(12) . ?
N12 C70 1.453(13) . ?
N12 C68 1.463(12) . ?
N13 C72 1.311(16) . ?
N13 C73 1.390(15) . ?
N14 C75 1.332(13) . ?
N14 C72 1.377(15) . ?
N15 C90 1.493(9) . ?
N15 C94 1.495(9) . ?
N15 H15 0.9300 . ?
N16 C95 1.383(11) . ?
N16 C93 1.460(10) . ?
N16 C91 1.482(11) . ?
N17 C96 1.326(11) . ?
N17 C95 1.346(11) . ?
N18 C98 1.326(12) . ?
N18 C95 1.346(10) . ?
C1 C6 1.388(9) . ?
C1 C2 1.387(10) . ?
C2 C3 1.388(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(11) . ?
C5 H5A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.377(9) . ?
C8 C13 1.405(9) . ?
C9 C10 1.390(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(10) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C19 1.504(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.469(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.364(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.374(9) . ?
C24 C29 1.393(9) . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(9) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.396(9) . ?
C31 C36 1.393(9) . ?
C32 C33 1.389(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(9) . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.514(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C42 1.497(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C45 1.374(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.330(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.398(8) . ?
C47 C48 1.382(7) . ?
C48 C49 1.395(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(8) . ?
C51 C52 1.385(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.359(10) . ?
C53 C58 1.413(10) . ?
C54 C55 1.397(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.353(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.402(11) . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.372(9) . ?
C60 C65 1.404(9) . ?
C61 C62 1.393(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.367(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(9) . ?
C64 H64 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.496(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C70 C71 1.527(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C73 C74 1.374(18) . ?
C73 H73 0.9500 . ?
C74 C75 1.284(17) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.383(10) . ?
C76 C81 1.390(9) . ?
C77 C78 1.394(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.367(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(12) . ?
C79 H79 0.9500 . ?
C80 C81 1.399(10) . ?
C80 H80 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.366(10) . ?
C83 C88 1.401(9) . ?
C84 C85 1.383(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.351(13) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(13) . ?
C86 H86 0.9500 . ?
C87 C88 1.404(10) . ?
C87 H87 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.492(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C93 C94 1.494(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C96 C97 1.385(13) . ?
C96 H96 0.9500 . ?
C97 C98 1.392(14) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
N19 C108 1.170(15) . ?
C108 C109 1.402(15) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
N20 C110 1.132(12) . ?
C110 C111 1.399(11) . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 I2 0.93 2.89 3.788(6) 163 2_655
N15 H15 I4 0.93 3.00 3.912(6) 169 2_545
