#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013529.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_7013529
loop_
_publ_author_name
'Yu, Zhen-Tao'
'Li, Guang-Hua'
'Jiang, Yu-Sheng'
'Xu, Jin-Jie'
'Chen, Jie-Sheng'
_publ_section_title
;
 A uranium?zinc?organic molecular compound containing planar
 tetranuclear uranyl unitsElectronic supplementary information (ESI)
 available: Additional figures and tables of crystallographic data for
 1. See http://www.rsc.org/suppdata/dt/b3/b309634c/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4219
_journal_paper_doi               10.1039/b309634c
_journal_year                    2003
_chemical_formula_moiety         'C39 H26 N6 O13 U2 Zn'
_chemical_formula_sum            'C39 H26 N6 O13 U2 Zn'
_chemical_formula_weight         1328.09
_chemical_melting_point          ?
_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                 92.2870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9751(6)
_cell_length_b                   20.3412(8)
_cell_length_c                   14.6543(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3864.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18371
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.053
_exptl_absorpt_correction_T_max  0.4062
_exptl_absorpt_correction_T_min  0.1819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Yellow Green'
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                4709
_reflns_number_total             5563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309634c.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013529
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
U1 U 0.422433(16) 0.437808(9) -0.443862(13) 0.02479(8) Uani 1 1 d . . .
U2 U 0.720209(17) 0.410337(10) -0.429590(15) 0.03173(8) Uani 1 1 d . . .
Zn1 Zn 0.25058(5) 0.36220(3) -0.09851(4) 0.03107(16) Uani 1 1 d . . .
O1 O 0.3386(3) 0.34858(18) -0.3660(2) 0.0320(9) Uani 1 1 d . . .
O2 O 0.2446(3) 0.36139(18) -0.2438(3) 0.0343(9) Uani 1 1 d . . .
O3 O 0.5557(3) 0.36064(19) -0.3768(3) 0.0378(10) Uani 1 1 d . . .
O4 O 0.5489(4) 0.2514(2) -0.3965(3) 0.0443(11) Uani 1 1 d . . .
O5 O 0.7553(4) 0.3086(2) -0.3367(3) 0.0580(13) Uani 1 1 d . . .
O6 O 0.8897(3) 0.3595(2) -0.3855(3) 0.0540(13) Uani 1 1 d . . .
O7 O 0.2463(4) 0.4733(3) -0.4536(4) 0.0789(17) Uani 1 1 d . . .
O8 O 0.1316(4) 0.5436(3) -0.4922(4) 0.0704(15) Uani 1 1 d . . .
O9 O 0.5843(3) 0.46688(17) -0.4767(3) 0.0319(9) Uani 1 1 d . . .
O10 O 0.4345(3) 0.48059(19) -0.3380(2) 0.0399(10) Uani 1 1 d . . .
O11 O 0.4027(3) 0.38964(19) -0.5440(3) 0.0362(10) Uani 1 1 d . . .
O12 O 0.7369(4) 0.4600(2) -0.3314(3) 0.0557(12) Uani 1 1 d . . .
O13 O 0.7108(3) 0.3601(2) -0.5274(3) 0.0459(11) Uani 1 1 d . . .
N1 N 0.3867(4) 0.3079(2) -0.1340(3) 0.0295(11) Uani 1 1 d . . .
N2 N 1.0870(6) 0.2106(4) -0.2925(5) 0.081(2) Uani 1 1 d . . .
N3 N 0.0928(4) 0.4013(2) -0.0992(3) 0.0390(12) Uani 1 1 d . . .
N4 N 0.1610(4) 0.2770(2) -0.0730(3) 0.0373(12) Uani 1 1 d . . .
N5 N 0.3035(4) 0.3795(2) 0.0434(3) 0.0372(12) Uani 1 1 d . . .
N6 N 0.3093(4) 0.4614(2) -0.1013(3) 0.0308(11) Uani 1 1 d . . .
C1 C 0.4105(4) 0.3153(2) -0.2224(3) 0.0243(12) Uani 1 1 d . . .
C2 C 0.5024(4) 0.2927(2) -0.2549(3) 0.0272(12) Uani 1 1 d . . .
C3 C 0.5688(5) 0.2574(3) -0.1956(4) 0.0347(14) Uani 1 1 d . . .
H3 H 0.6301 0.2404 -0.2162 0.080 Uiso 1 1 calc . . .
C4 C 0.5428(5) 0.2479(3) -0.1067(4) 0.0384(15) Uani 1 1 d . . .
H4 H 0.5854 0.2239 -0.0665 0.080 Uiso 1 1 calc . . .
C5 C 0.4518(5) 0.2748(3) -0.0783(4) 0.0376(15) Uani 1 1 d . . .
H5 H 0.4352 0.2697 -0.0176 0.080 Uiso 1 1 calc . . .
C6 C 0.3250(4) 0.3448(2) -0.2815(4) 0.0269(13) Uani 1 1 d . . .
C7 C 0.5360(4) 0.3002(3) -0.3520(4) 0.0300(13) Uani 1 1 d . . .
C8 C 1.0233(6) 0.2616(3) -0.3142(5) 0.0517(18) Uani 1 1 d . . .
H8 H 1.0516 0.3030 -0.3230 0.080 Uiso 1 1 calc . . .
C9 C 0.9175(5) 0.2539(3) -0.3235(4) 0.0439(16) Uani 1 1 d . . .
C10 C 0.8782(7) 0.1927(4) -0.3100(6) 0.071(2) Uani 1 1 d . . .
H10 H 0.8071 0.1867 -0.3144 0.080 Uiso 1 1 calc . . .
C11 C 0.9400(9) 0.1399(4) -0.2901(7) 0.088(3) Uani 1 1 d . . .
H11 H 0.9129 0.0979 -0.2830 0.080 Uiso 1 1 calc . . .
C12 C 1.0418(9) 0.1515(5) -0.2813(7) 0.090(3) Uani 1 1 d . . .
H12 H 1.0845 0.1161 -0.2664 0.080 Uiso 1 1 calc . . .
C13 C 0.8500(5) 0.3102(3) -0.3490(4) 0.0421(16) Uani 1 1 d . . .
C14 C 0.0916(6) 0.4696(4) -0.3755(5) 0.059(2) Uani 1 1 d . . .
H14A H 0.0287 0.4945 -0.3762 0.080 Uiso 1 1 calc . . .
H14B H 0.1246 0.4719 -0.3158 0.080 Uiso 1 1 calc . . .
H14C H 0.0762 0.4246 -0.3903 0.080 Uiso 1 1 calc . . .
C15 C 0.1608(5) 0.4968(3) -0.4432(4) 0.0349(14) Uani 1 1 d . . .
C16 C 0.0598(6) 0.4618(3) -0.1134(5) 0.0568(19) Uani 1 1 d . . .
H16 H 0.1082 0.4953 -0.1166 0.080 Uiso 1 1 calc . . .
C17 C -0.0453(7) 0.4781(4) -0.1238(7) 0.079(3) Uani 1 1 d . . .
H17 H -0.0657 0.5213 -0.1342 0.080 Uiso 1 1 calc . . .
C18 C -0.1150(6) 0.4305(4) -0.1186(6) 0.069(2) Uani 1 1 d . . .
H18 H -0.1847 0.4408 -0.1260 0.080 Uiso 1 1 calc . . .
C19 C -0.0857(5) 0.3655(3) -0.1023(5) 0.0500(17) Uani 1 1 d . . .
C20 C 0.0202(5) 0.3532(3) -0.0930(4) 0.0359(14) Uani 1 1 d . . .
C21 C 0.0576(5) 0.2868(3) -0.0776(4) 0.0368(14) Uani 1 1 d . . .
C22 C -0.0139(5) 0.2358(3) -0.0699(4) 0.0465(17) Uani 1 1 d . . .
C23 C 0.0260(7) 0.1728(4) -0.0551(5) 0.062(2) Uani 1 1 d . . .
H23 H -0.0185 0.1374 -0.0492 0.080 Uiso 1 1 calc . . .
C24 C 0.1300(7) 0.1630(3) -0.0491(5) 0.064(2) Uani 1 1 d . . .
H24 H 0.1570 0.1213 -0.0380 0.080 Uiso 1 1 calc . . .
C25 C 0.1952(5) 0.2167(3) -0.0598(4) 0.0477(17) Uani 1 1 d . . .
H25 H 0.2661 0.2095 -0.0575 0.080 Uiso 1 1 calc . . .
C26 C -0.1556(5) 0.3118(4) -0.0940(5) 0.064(2) Uani 1 1 d . . .
H26 H -0.2262 0.3195 -0.0998 0.080 Uiso 1 1 calc . . .
C27 C -0.1214(6) 0.2507(4) -0.0780(5) 0.063(2) Uani 1 1 d . . .
H27 H -0.1690 0.2170 -0.0720 0.080 Uiso 1 1 calc . . .
C28 C 0.3029(6) 0.3391(3) 0.1131(4) 0.0515(18) Uani 1 1 d . . .
H28 H 0.2787 0.2965 0.1035 0.080 Uiso 1 1 calc . . .
C29 C 0.3373(6) 0.3574(4) 0.2019(4) 0.057(2) Uani 1 1 d . . .
H29 H 0.3364 0.3270 0.2493 0.080 Uiso 1 1 calc . . .
C30 C 0.3722(6) 0.4200(4) 0.2183(4) 0.0530(19) Uani 1 1 d . . .
H30 H 0.3940 0.4329 0.2768 0.080 Uiso 1 1 calc . . .
C31 C 0.3743(5) 0.4640(3) 0.1453(4) 0.0394(15) Uani 1 1 d . . .
C32 C 0.3393(4) 0.4416(3) 0.0584(4) 0.0323(14) Uani 1 1 d . . .
C33 C 0.3422(4) 0.4852(3) -0.0190(4) 0.0315(13) Uani 1 1 d . . .
C34 C 0.3773(5) 0.5501(3) -0.0067(5) 0.0414(16) Uani 1 1 d . . .
C35 C 0.3790(6) 0.5910(3) -0.0852(5) 0.0494(18) Uani 1 1 d . . .
H35 H 0.4018 0.6343 -0.0802 0.080 Uiso 1 1 calc . . .
C36 C 0.3472(6) 0.5666(3) -0.1667(5) 0.0476(17) Uani 1 1 d . . .
H36 H 0.3489 0.5929 -0.2186 0.080 Uiso 1 1 calc . . .
C37 C 0.3115(5) 0.5014(3) -0.1737(4) 0.0370(15) Uani 1 1 d . . .
H37 H 0.2886 0.4856 -0.2305 0.080 Uiso 1 1 calc . . .
C38 C 0.4104(5) 0.5302(4) 0.1553(5) 0.0508(18) Uani 1 1 d . . .
H38 H 0.4333 0.5451 0.2126 0.080 Uiso 1 1 calc . . .
C39 C 0.4116(5) 0.5715(3) 0.0828(5) 0.0493(18) Uani 1 1 d . . .
H39 H 0.4351 0.6144 0.0911 0.080 Uiso 1 1 calc . . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O11 U1 O10 174.45(18) . . ?
O11 U1 O9 94.21(16) . . ?
O10 U1 O9 90.42(17) . . ?
O11 U1 O9 92.65(15) . 3_664 ?
O10 U1 O9 91.71(16) . 3_664 ?
O9 U1 O9 71.49(15) . 3_664 ?
O11 U1 O7 90.6(2) . . ?
O10 U1 O7 87.4(2) . . ?
O9 U1 O7 143.50(16) . . ?
O9 U1 O7 72.17(16) 3_664 . ?
O11 U1 O1 85.59(15) . . ?
O10 U1 O1 88.93(15) . . ?
O9 U1 O1 137.45(13) . . ?
O9 U1 O1 151.05(13) 3_664 . ?
O7 U1 O1 78.96(17) . . ?
O11 U1 O3 93.04(16) . . ?
O10 U1 O3 85.94(17) . . ?
O9 U1 O3 67.26(12) . . ?
O9 U1 O3 138.65(13) 3_664 . ?
O7 U1 O3 148.60(17) . . ?
O1 U1 O3 70.27(13) . . ?
O11 U1 U1 94.23(12) . 3_664 ?
O10 U1 U1 91.32(13) . 3_664 ?
O9 U1 U1 35.82(9) . 3_664 ?
O9 U1 U1 35.66(9) 3_664 3_664 ?
O7 U1 U1 107.77(14) . 3_664 ?
O1 U1 U1 173.27(9) . 3_664 ?
O3 U1 U1 103.04(9) . 3_664 ?
O11 U1 U2 94.31(13) . . ?
O10 U1 U2 88.33(14) . . ?
O9 U1 U2 28.24(9) . . ?
O9 U1 U2 99.70(9) 3_664 . ?
O7 U1 U2 170.70(13) . . ?
O1 U1 U2 109.25(9) . . ?
O3 U1 U2 39.02(9) . . ?
U1 U1 U2 64.044(7) 3_664 . ?
O11 U1 U2 89.67(12) . 3_664 ?
O10 U1 U2 92.82(13) . 3_664 ?
O9 U1 U2 96.66(9) . 3_664 ?
O9 U1 U2 25.21(9) 3_664 3_664 ?
O7 U1 U2 47.15(14) . 3_664 ?
O1 U1 U2 125.86(9) . 3_664 ?
O3 U1 U2 163.84(9) . 3_664 ?
U1 U1 U2 60.848(7) 3_664 3_664 ?
U2 U1 U2 124.893(6) . 3_664 ?
O13 U2 O12 176.9(2) . . ?
O13 U2 O9 91.09(18) . . ?
O12 U2 O9 91.59(18) . . ?
O13 U2 O8 82.7(2) . 3_664 ?
O12 U2 O8 95.1(2) . 3_664 ?
O9 U2 O8 106.68(15) . 3_664 ?
O13 U2 O6 90.13(18) . . ?
O12 U2 O6 87.00(19) . . ?
O9 U2 O6 171.58(14) . . ?
O8 U2 O6 65.23(15) 3_664 . ?
O13 U2 O5 88.18(18) . . ?
O12 U2 O5 90.9(2) . . ?
O9 U2 O5 136.85(14) . . ?
O8 U2 O5 115.98(16) 3_664 . ?
O6 U2 O5 51.53(14) . . ?
O13 U2 O3 89.13(17) . . ?
O12 U2 O3 93.29(19) . . ?
O9 U2 O3 68.02(12) . . ?
O8 U2 O3 170.23(16) 3_664 . ?
O6 U2 O3 120.33(13) . . ?
O5 U2 O3 68.82(13) . . ?
O13 U2 C13 86.80(19) . . ?
O12 U2 C13 91.1(2) . . ?
O9 U2 C13 162.50(16) . . ?
O8 U2 C13 90.30(18) 3_664 . ?
O6 U2 C13 25.93(16) . . ?
O5 U2 C13 25.78(16) . . ?
O3 U2 C13 94.56(16) . . ?
O13 U2 U1 90.16(14) . . ?
O12 U2 U1 92.93(16) . . ?
O9 U2 U1 29.08(9) . . ?
O8 U2 U1 135.29(12) 3_664 . ?
O6 U2 U1 159.26(10) . . ?
O5 U2 U1 107.77(10) . . ?
O3 U2 U1 38.94(8) . . ?
C13 U2 U1 133.47(13) . . ?
O13 U2 U1 93.12(14) . 3_664 ?
O12 U2 U1 88.62(15) . 3_664 ?
O9 U2 U1 26.05(9) . 3_664 ?
O8 U2 U1 81.18(12) 3_664 3_664 ?
O6 U2 U1 145.54(10) . 3_664 ?
O5 U2 U1 162.79(10) . 3_664 ?
O3 U2 U1 94.03(8) . 3_664 ?
C13 U2 U1 171.41(13) . 3_664 ?
U1 U2 U1 55.107(6) . 3_664 ?
O2 Zn1 N4 99.85(17) . . ?
O2 Zn1 N6 89.27(16) . . ?
N4 Zn1 N6 163.88(18) . . ?
O2 Zn1 N1 75.68(15) . . ?
N4 Zn1 N1 94.77(18) . . ?
N6 Zn1 N1 100.39(17) . . ?
O2 Zn1 N5 161.45(17) . . ?
N4 Zn1 N5 96.71(18) . . ?
N6 Zn1 N5 76.71(18) . . ?
N1 Zn1 N5 94.73(18) . . ?
O2 Zn1 N3 90.10(17) . . ?
N4 Zn1 N3 77.31(19) . . ?
N6 Zn1 N3 89.50(18) . . ?
N1 Zn1 N3 162.45(18) . . ?
N5 Zn1 N3 101.69(19) . . ?
C6 O1 U1 126.2(3) . . ?
C6 O2 Zn1 116.6(4) . . ?
C7 O3 U1 123.8(3) . . ?
C7 O3 U2 129.9(3) . . ?
U1 O3 U2 102.04(13) . . ?
C13 O5 U2 93.3(4) . . ?
C13 O6 U2 93.9(4) . . ?
C15 O7 U1 168.0(5) . . ?
C15 O8 U2 109.5(4) . 3_664 ?
U2 O9 U1 122.68(15) . . ?
U2 O9 U1 128.74(17) . 3_664 ?
U1 O9 U1 108.51(15) . 3_664 ?
C5 N1 C1 118.7(5) . . ?
C5 N1 Zn1 127.8(4) . . ?
C1 N1 Zn1 113.2(3) . . ?
C12 N2 C8 116.4(8) . . ?
C16 N3 C20 117.4(6) . . ?
C16 N3 Zn1 129.5(4) . . ?
C20 N3 Zn1 112.7(4) . . ?
C25 N4 C21 118.2(5) . . ?
C25 N4 Zn1 127.0(4) . . ?
C21 N4 Zn1 114.6(4) . . ?
C28 N5 C32 118.0(5) . . ?
C28 N5 Zn1 128.8(4) . . ?
C32 N5 Zn1 113.2(4) . . ?
C37 N6 C33 118.2(5) . . ?
C37 N6 Zn1 127.0(4) . . ?
C33 N6 Zn1 114.7(4) . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 C6 113.9(5) . . ?
C2 C1 C6 124.1(5) . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 C7 125.2(5) . . ?
C3 C2 C7 116.3(5) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.9(5) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O2 C6 O1 124.8(5) . . ?
O2 C6 C1 117.6(5) . . ?
O1 C6 C1 117.5(5) . . ?
O4 C7 O3 126.2(5) . . ?
O4 C7 C2 118.6(5) . . ?
O3 C7 C2 115.0(5) . . ?
N2 C8 C9 122.0(7) . . ?
N2 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 117.6(6) . . ?
C10 C9 C13 121.5(7) . . ?
C8 C9 C13 120.8(6) . . ?
C9 C10 C11 122.0(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 116.7(8) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C11 C12 N2 125.1(8) . . ?
C11 C12 H12 117.4 . . ?
N2 C12 H12 117.4 . . ?
O5 C13 O6 120.4(6) . . ?
O5 C13 C9 121.2(6) . . ?
O6 C13 C9 118.4(6) . . ?
O5 C13 U2 60.9(3) . . ?
O6 C13 U2 60.2(3) . . ?
C9 C13 U2 170.1(5) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C15 O8 119.1(6) . . ?
O7 C15 C14 121.1(6) . . ?
O8 C15 C14 119.8(6) . . ?
N3 C16 C17 123.0(7) . . ?
N3 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 118.8(7) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.2(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 116.6(6) . . ?
C18 C19 C26 124.7(7) . . ?
C20 C19 C26 118.7(6) . . ?
N3 C20 C19 122.9(6) . . ?
N3 C20 C21 116.8(5) . . ?
C19 C20 C21 120.3(6) . . ?
N4 C21 C22 123.0(6) . . ?
N4 C21 C20 118.1(5) . . ?
C22 C21 C20 118.9(6) . . ?
C23 C22 C21 116.8(7) . . ?
C23 C22 C27 124.3(6) . . ?
C21 C22 C27 119.0(6) . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.8(7) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N4 C25 C24 123.0(7) . . ?
N4 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C27 C26 C19 121.2(7) . . ?
C27 C26 H26 119.4 . . ?
C19 C26 H26 119.4 . . ?
C26 C27 C22 121.9(6) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
N5 C28 C29 122.8(6) . . ?
N5 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 118.6(6) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C30 C31 C32 118.0(6) . . ?
C30 C31 C38 122.7(6) . . ?
C32 C31 C38 119.3(6) . . ?
N5 C32 C31 122.7(5) . . ?
N5 C32 C33 117.6(5) . . ?
C31 C32 C33 119.6(5) . . ?
N6 C33 C34 122.7(5) . . ?
N6 C33 C32 117.6(5) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 117.5(6) . . ?
C33 C34 C39 119.3(6) . . ?
C35 C34 C39 123.2(6) . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
N6 C37 C36 122.2(6) . . ?
N6 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C31 121.1(6) . . ?
C39 C38 H38 119.4 . . ?
C31 C38 H38 119.4 . . ?
C38 C39 C34 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
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
U1 O11 1.775(4) . ?
U1 O10 1.780(4) . ?
U1 O9 2.253(4) . ?
U1 O9 2.262(3) 3_664 ?
U1 O7 2.395(5) . ?
U1 O1 2.425(4) . ?
U1 O3 2.507(4) . ?
U1 U1 3.6640(4) 3_664 ?
U1 U2 3.9012(4) . ?
U1 U2 4.0165(3) 3_664 ?
U2 O13 1.760(4) . ?
U2 O12 1.765(4) . ?
U2 O9 2.193(4) . ?
U2 O8 2.462(5) 3_664 ?
U2 O6 2.492(4) . ?
U2 O5 2.509(4) . ?
U2 O3 2.511(4) . ?
U2 C13 2.866(6) . ?
U2 U1 4.0165(3) 3_664 ?
Zn1 O2 2.128(4) . ?
Zn1 N4 2.128(5) . ?
Zn1 N6 2.158(5) . ?
Zn1 N1 2.164(5) . ?
Zn1 N5 2.192(5) . ?
Zn1 N3 2.196(5) . ?
O1 C6 1.260(6) . ?
O2 C6 1.246(7) . ?
O3 C7 1.311(7) . ?
O4 C7 1.203(7) . ?
O5 C13 1.249(7) . ?
O6 C13 1.256(7) . ?
O7 C15 1.224(7) . ?
O8 C15 1.242(7) . ?
O8 U2 2.462(5) 3_664 ?
O9 U1 2.262(3) 3_664 ?
N1 C5 1.333(7) . ?
N1 C1 1.351(6) . ?
N2 C12 1.351(13) . ?
N2 C8 1.356(9) . ?
N3 C16 1.317(8) . ?
N3 C20 1.365(8) . ?
N4 C25 1.316(8) . ?
N4 C21 1.355(8) . ?
N5 C28 1.312(8) . ?
N5 C32 1.361(7) . ?
N6 C37 1.339(7) . ?
N6 C33 1.352(7) . ?
C1 C2 1.380(8) . ?
C1 C6 1.504(8) . ?
C2 C3 1.398(8) . ?
C2 C7 1.512(7) . ?
C3 C4 1.372(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.383(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(10) . ?
C9 C13 1.480(8) . ?
C10 C11 1.365(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.343(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.474(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.405(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.329(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(9) . ?
C19 C26 1.428(10) . ?
C20 C21 1.449(9) . ?
C21 C22 1.400(8) . ?
C22 C23 1.397(10) . ?
C22 C27 1.428(11) . ?
C23 C24 1.364(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.336(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.409(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(8) . ?
C31 C38 1.430(9) . ?
C32 C33 1.441(8) . ?
C33 C34 1.406(8) . ?
C34 C35 1.421(9) . ?
C34 C39 1.435(9) . ?
C35 C36 1.343(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.407(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.356(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
