#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510196.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_4510196
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl--Organic Frameworks with Polycarboxylates: Unusual Effects of a
 Coordinating Solvent
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1314
_journal_paper_doi               10.1021/cg4018163
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C27 H39 N5 Ni O19 U2'
_chemical_formula_weight         1272.40
_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                 102.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0316(4)
_cell_length_b                   15.2564(6)
_cell_length_c                   17.7817(6)
_cell_measurement_reflns_used    135664
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.35
_cell_volume                     3717.7(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and six ω scans with 2° steps (469 frames)'
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            135664
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.277
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.957
_refine_diff_density_min         -2.787
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         11347
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+1.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                8411
_reflns_number_total             11347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4018163_si_001.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4510196
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
U1 U 0.869775(13) 0.166002(12) 0.613736(10) 0.02566(5) Uani 1 1 d .
U2 U 0.614797(12) -0.146221(11) 0.890712(9) 0.02379(5) Uani 1 1 d .
Ni1 Ni 1.0000 0.0000 1.0000 0.01816(16) Uani 1 2 d S
Ni2 Ni 0.5000 0.0000 0.5000 0.01787(16) Uani 1 2 d S
O1 O 0.7651(2) 0.1997(2) 0.64785(18) 0.0300(8) Uani 1 1 d .
O2 O 0.9717(2) 0.1316(3) 0.5796(2) 0.0410(9) Uani 1 1 d .
O3 O 0.5162(2) -0.0947(2) 0.92036(19) 0.0353(8) Uani 1 1 d .
O4 O 0.7154(3) -0.1938(2) 0.86079(18) 0.0334(8) Uani 1 1 d .
O5 O 0.8917(2) 0.0551(2) 0.72164(17) 0.0271(7) Uani 1 1 d .
O6 O 0.9708(3) 0.1803(2) 0.7449(2) 0.0443(10) Uani 1 1 d .
O7 O 0.7113(2) -0.0274(2) 0.93993(17) 0.0237(7) Uani 1 1 d .
O8 O 0.8653(2) -0.0510(2) 1.00020(17) 0.0262(7) Uani 1 1 d .
O9 O 1.0704(3) -0.1917(2) 0.8707(2) 0.0448(10) Uani 1 1 d .
O10 O 1.0519(2) -0.1162(2) 0.97342(17) 0.0291(7) Uani 1 1 d .
O11 O 0.7875(2) 0.0410(2) 0.56269(17) 0.0249(7) Uani 1 1 d .
O12 O 0.6344(2) 0.0527(2) 0.49850(17) 0.0252(7) Uani 1 1 d .
O13 O 0.6105(2) -0.0447(2) 0.77898(17) 0.0264(7) Uani 1 1 d .
O14 O 0.5143(3) -0.1606(2) 0.76132(19) 0.0343(8) Uani 1 1 d .
O15 O 0.4601(3) 0.2194(2) 0.6111(2) 0.0506(12) Uani 1 1 d .
O16 O 0.4487(2) 0.1192(2) 0.52026(17) 0.0266(7) Uani 1 1 d .
O17 O 0.7928(2) 0.2196(2) 0.49018(18) 0.0321(8) Uani 1 1 d .
O18 O 0.6844(3) -0.1955(2) 1.01903(19) 0.0367(9) Uani 1 1 d .
O19 O 0.6112(5) -0.0449(5) 0.2449(4) 0.110(2) Uani 1 1 d .
N1 N 0.9396(3) 0.0095(2) 0.88272(19) 0.0187(7) Uani 1 1 d .
N2 N 0.5589(3) -0.0011(2) 0.61755(19) 0.0196(7) Uani 1 1 d .
N3 N 0.6863(3) 0.2697(3) 0.3837(2) 0.0326(10) Uani 1 1 d .
N4 N 0.7806(4) -0.2556(3) 1.1255(3) 0.0547(15) Uani 1 1 d .
N5 N 0.7614(5) 0.0204(4) 0.2484(3) 0.0700(18) Uani 1 1 d .
C1 C 0.9866(3) 0.0832(3) 0.8510(2) 0.0246(10) Uani 1 1 d .
H1A H 1.0568 0.0693 0.8572 0.030 Uiso 1 1 calc R
H1B H 0.9818 0.1358 0.8826 0.030 Uiso 1 1 calc R
C2 C 0.9466(3) 0.1066(3) 0.7674(3) 0.0266(10) Uani 1 1 d .
C3 C 0.8353(3) 0.0255(3) 0.8795(2) 0.0238(10) Uani 1 1 d .
H3A H 0.7963 0.0043 0.8297 0.029 Uiso 1 1 calc R
H3B H 0.8238 0.0893 0.8830 0.029 Uiso 1 1 calc R
C4 C 0.8024(3) -0.0216(3) 0.9457(2) 0.0212(9) Uani 1 1 d .
C5 C 0.9575(3) -0.0770(3) 0.8492(2) 0.0255(10) Uani 1 1 d .
H5A H 0.9800 -0.0671 0.8007 0.031 Uiso 1 1 calc R
H5B H 0.8953 -0.1099 0.8363 0.031 Uiso 1 1 calc R
C6 C 1.0328(3) -0.1317(3) 0.9033(3) 0.0257(10) Uani 1 1 d .
C7 C 0.6640(3) -0.0167(3) 0.6220(2) 0.0231(9) Uani 1 1 d .
H7A H 0.6762 -0.0804 0.6193 0.028 Uiso 1 1 calc R
H7B H 0.7023 0.0054 0.6717 0.028 Uiso 1 1 calc R
C8 C 0.6959(3) 0.0298(3) 0.5558(2) 0.0214(9) Uani 1 1 d .
C9 C 0.5117(3) -0.0733(3) 0.6512(2) 0.0238(10) Uani 1 1 d .
H9A H 0.5185 -0.1274 0.6221 0.029 Uiso 1 1 calc R
H9B H 0.4411 -0.0602 0.6427 0.029 Uiso 1 1 calc R
C10 C 0.5483(3) -0.0928(3) 0.7360(2) 0.0241(10) Uani 1 1 d .
C11 C 0.5402(3) 0.0871(3) 0.6485(2) 0.0231(9) Uani 1 1 d .
H11A H 0.6033 0.1164 0.6690 0.028 Uiso 1 1 calc R
H11B H 0.5065 0.0793 0.6916 0.028 Uiso 1 1 calc R
C12 C 0.4785(3) 0.1449(3) 0.5877(3) 0.0250(10) Uani 1 1 d .
C13 C 0.7171(4) 0.2622(3) 0.4586(3) 0.0303(11) Uani 1 1 d .
C14 C 0.6517(4) 0.3137(4) 0.4988(3) 0.0419(14) Uani 1 1 d .
H14A H 0.6846 0.3677 0.5220 0.050 Uiso 1 1 calc R
H14B H 0.6323 0.2783 0.5397 0.050 Uiso 1 1 calc R
C15 C 0.5634(4) 0.3360(4) 0.4357(3) 0.0450(14) Uani 1 1 d .
H15A H 0.5416 0.3969 0.4414 0.054 Uiso 1 1 calc R
H15B H 0.5087 0.2955 0.4370 0.054 Uiso 1 1 calc R
C16 C 0.5991(4) 0.3254(3) 0.3607(3) 0.0363(12) Uani 1 1 d .
H16A H 0.5490 0.2964 0.3207 0.044 Uiso 1 1 calc R
H16B H 0.6159 0.3828 0.3411 0.044 Uiso 1 1 calc R
C17 C 0.7350(4) 0.2337(4) 0.3268(3) 0.0460(15) Uani 1 1 d .
H17A H 0.7533 0.2814 0.2957 0.069 Uiso 1 1 calc R
H17B H 0.6909 0.1932 0.2933 0.069 Uiso 1 1 calc R
H17C H 0.7937 0.2022 0.3527 0.069 Uiso 1 1 calc R
C18 C 0.7565(4) -0.2423(3) 1.0513(3) 0.0411(14) Uani 1 1 d .
C19 C 0.8234(6) -0.2923(5) 1.0130(4) 0.073(2) Uani 1 1 d .
H19A H 0.8526 -0.2530 0.9798 0.088 Uiso 1 1 calc R
H19B H 0.7874 -0.3395 0.9806 0.088 Uiso 1 1 calc R
C20 C 0.9019(6) -0.3308(5) 1.0758(5) 0.073(2) Uani 1 1 d .
H20A H 0.9653 -0.3013 1.0780 0.087 Uiso 1 1 calc R
H20B H 0.9096 -0.3944 1.0677 0.087 Uiso 1 1 calc R
C21 C 0.8649(5) -0.3140(4) 1.1489(4) 0.067(2) Uani 1 1 d .
H21A H 0.8452 -0.3695 1.1700 0.080 Uiso 1 1 calc R
H21B H 0.9160 -0.2857 1.1885 0.080 Uiso 1 1 calc R
C22 C 0.7303(6) -0.2186(6) 1.1799(4) 0.090(3) Uani 1 1 d .
H22A H 0.6767 -0.1817 1.1528 0.135 Uiso 1 1 calc R
H22B H 0.7757 -0.1831 1.2173 0.135 Uiso 1 1 calc R
H22C H 0.7040 -0.2659 1.2069 0.135 Uiso 1 1 calc R
C23 C 0.6957(8) -0.0248(6) 0.2797(6) 0.086(3) Uani 1 1 d .
C24 C 0.7466(9) -0.0507(7) 0.3572(6) 0.118(4) Uani 1 1 d .
H24A H 0.7638 -0.1137 0.3584 0.141 Uiso 1 1 calc R
H24B H 0.7049 -0.0401 0.3946 0.141 Uiso 1 1 calc R
C25 C 0.8415(8) 0.0071(8) 0.3773(5) 0.120(4) Uani 1 1 d D
H25A H 0.8973 -0.0265 0.4072 0.144 Uiso 1 1 calc R
H25B H 0.8311 0.0602 0.4065 0.144 Uiso 1 1 calc R
C26 C 0.8580(7) 0.0314(7) 0.2944(4) 0.106(4) Uani 1 1 d D
H26A H 0.8812 0.0924 0.2925 0.127 Uiso 1 1 calc R
H26B H 0.9050 -0.0090 0.2781 0.127 Uiso 1 1 calc R
C27 C 0.7384(6) 0.0489(5) 0.1669(4) 0.083(3) Uani 1 1 d .
H27A H 0.6816 0.0164 0.1388 0.124 Uiso 1 1 calc R
H27B H 0.7945 0.0372 0.1437 0.124 Uiso 1 1 calc R
H27C H 0.7240 0.1118 0.1642 0.124 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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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'
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
O2 U1 O1 179.18(16) . .
O2 U1 O11 89.56(15) . .
O1 U1 O11 89.63(13) . .
O2 U1 O9 91.16(17) . 2_756
O1 U1 O9 89.60(15) . 2_756
O11 U1 O9 162.77(11) . 2_756
O2 U1 O17 91.45(14) . .
O1 U1 O17 88.36(13) . .
O11 U1 O17 80.30(11) . .
O9 U1 O17 82.47(12) 2_756 .
O2 U1 O6 90.48(15) . .
O1 U1 O6 90.03(14) . .
O11 U1 O6 125.57(11) . .
O9 U1 O6 71.64(12) 2_756 .
O17 U1 O6 154.08(12) . .
O2 U1 O5 95.01(14) . .
O1 U1 O5 84.80(13) . .
O11 U1 O5 73.42(10) . .
O9 U1 O5 123.62(11) 2_756 .
O17 U1 O5 152.85(11) . .
O6 U1 O5 52.37(10) . .
O3 U2 O4 177.85(16) . .
O3 U2 O15 90.89(17) . 2_646
O4 U2 O15 91.24(17) . 2_646
O3 U2 O7 88.35(13) . .
O4 U2 O7 89.73(14) . .
O15 U2 O7 158.43(11) 2_646 .
O3 U2 O18 92.32(14) . .
O4 U2 O18 88.24(14) . .
O15 U2 O18 79.98(12) 2_646 .
O7 U2 O18 78.52(11) . .
O3 U2 O14 89.45(14) . .
O4 U2 O14 90.93(14) . .
O15 U2 O14 74.69(11) 2_646 .
O7 U2 O14 126.84(10) . .
O18 U2 O14 154.63(11) . .
O3 U2 O13 94.27(13) . .
O4 U2 O13 84.28(13) . .
O15 U2 O13 127.25(11) 2_646 .
O7 U2 O13 74.27(10) . .
O18 U2 O13 151.77(11) . .
O14 U2 O13 52.96(10) . .
O10 Ni1 O10 179.998(1) . 3_757
O10 Ni1 O8 87.33(13) . 3_757
O10 Ni1 O8 92.67(13) 3_757 3_757
O10 Ni1 O8 92.66(13) . .
O10 Ni1 O8 87.34(13) 3_757 .
O8 Ni1 O8 179.998(2) 3_757 .
O10 Ni1 N1 85.17(13) . .
O10 Ni1 N1 94.83(13) 3_757 .
O8 Ni1 N1 98.58(13) 3_757 .
O8 Ni1 N1 81.42(13) . .
O10 Ni1 N1 94.83(13) . 3_757
O10 Ni1 N1 85.17(13) 3_757 3_757
O8 Ni1 N1 81.42(13) 3_757 3_757
O8 Ni1 N1 98.58(13) . 3_757
N1 Ni1 N1 179.998(1) . 3_757
O16 Ni2 O16 180.0 . 3_656
O16 Ni2 O12 89.26(13) . 3_656
O16 Ni2 O12 90.74(13) 3_656 3_656
O16 Ni2 O12 90.74(13) . .
O16 Ni2 O12 89.26(13) 3_656 .
O12 Ni2 O12 180.0 3_656 .
O16 Ni2 N2 84.70(13) . .
O16 Ni2 N2 95.30(13) 3_656 .
O12 Ni2 N2 98.71(13) 3_656 .
O12 Ni2 N2 81.29(13) . .
O16 Ni2 N2 95.30(13) . 3_656
O16 Ni2 N2 84.70(13) 3_656 3_656
O12 Ni2 N2 81.29(13) 3_656 3_656
O12 Ni2 N2 98.71(13) . 3_656
N2 Ni2 N2 180.0 . 3_656
C2 O5 U1 91.7(3) . .
C2 O6 U1 94.7(3) . .
C4 O7 U2 125.7(3) . .
C4 O8 Ni1 111.2(3) . .
C6 O9 U1 143.4(4) . 2_746
C6 O10 Ni1 113.2(3) . .
C8 O11 U1 123.7(3) . .
C8 O12 Ni2 111.0(3) . .
C10 O13 U2 90.9(3) . .
C10 O14 U2 94.4(3) . .
C12 O15 U2 158.0(3) . 2_656
C12 O16 Ni2 113.4(3) . .
C13 O17 U1 139.1(3) . .
C18 O18 U2 136.6(4) . .
C3 N1 C1 112.4(3) . .
C3 N1 C5 112.5(3) . .
C1 N1 C5 113.2(4) . .
C3 N1 Ni1 103.7(3) . .
C1 N1 Ni1 108.5(2) . .
C5 N1 Ni1 105.8(2) . .
C9 N2 C7 112.8(3) . .
C9 N2 C11 113.1(4) . .
C7 N2 C11 112.1(3) . .
C9 N2 Ni2 107.4(2) . .
C7 N2 Ni2 103.4(3) . .
C11 N2 Ni2 107.4(2) . .
C13 N3 C17 125.1(5) . .
C13 N3 C16 113.8(4) . .
C17 N3 C16 120.9(4) . .
C18 N4 C22 124.3(6) . .
C18 N4 C21 113.5(6) . .
C22 N4 C21 122.2(6) . .
C23 N5 C26 117.8(8) . .
C23 N5 C27 121.6(8) . .
C26 N5 C27 120.3(7) . .
N1 C1 C2 117.0(3) . .
N1 C1 H1A 108.1 . .
C2 C1 H1A 108.1 . .
N1 C1 H1B 108.1 . .
C2 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
O6 C2 O5 121.1(4) . .
O6 C2 C1 116.9(4) . .
O5 C2 C1 122.0(4) . .
N1 C3 C4 110.7(3) . .
N1 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
O8 C4 O7 125.0(4) . .
O8 C4 C3 119.2(4) . .
O7 C4 C3 115.9(4) . .
N1 C5 C6 112.8(3) . .
N1 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N1 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
O10 C6 O9 125.4(4) . .
O10 C6 C5 120.2(4) . .
O9 C6 C5 114.4(4) . .
N2 C7 C8 109.8(3) . .
N2 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
N2 C7 H7B 109.7 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
O12 C8 O11 123.5(4) . .
O12 C8 C7 120.0(4) . .
O11 C8 C7 116.5(4) . .
N2 C9 C10 117.6(3) . .
N2 C9 H9A 107.9 . .
C10 C9 H9A 107.9 . .
N2 C9 H9B 107.9 . .
C10 C9 H9B 107.9 . .
H9A C9 H9B 107.2 . .
O14 C10 O13 121.7(4) . .
O14 C10 C9 116.2(4) . .
O13 C10 C9 122.1(4) . .
N2 C11 C12 112.3(3) . .
N2 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N2 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
O16 C12 O15 123.7(4) . .
O16 C12 C11 121.7(4) . .
O15 C12 C11 114.6(4) . .
O17 C13 N3 123.7(5) . .
O17 C13 C14 126.7(4) . .
N3 C13 C14 109.6(4) . .
C13 C14 C15 104.5(4) . .
C13 C14 H14A 110.8 . .
C15 C14 H14A 110.8 . .
C13 C14 H14B 110.8 . .
C15 C14 H14B 110.8 . .
H14A C14 H14B 108.9 . .
C14 C15 C16 104.6(5) . .
C14 C15 H15A 110.8 . .
C16 C15 H15A 110.8 . .
C14 C15 H15B 110.8 . .
C16 C15 H15B 110.8 . .
H15A C15 H15B 108.9 . .
N3 C16 C15 103.1(4) . .
N3 C16 H16A 111.1 . .
C15 C16 H16A 111.1 . .
N3 C16 H16B 111.1 . .
C15 C16 H16B 111.1 . .
H16A C16 H16B 109.1 . .
N3 C17 H17A 109.5 . .
N3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O18 C18 N4 123.5(6) . .
O18 C18 C19 127.1(5) . .
N4 C18 C19 109.4(6) . .
C18 C19 C20 107.1(6) . .
C18 C19 H19A 110.3 . .
C20 C19 H19A 110.3 . .
C18 C19 H19B 110.3 . .
C20 C19 H19B 110.3 . .
H19A C19 H19B 108.6 . .
C19 C20 C21 103.7(6) . .
C19 C20 H20A 111.0 . .
C21 C20 H20A 111.0 . .
C19 C20 H20B 111.0 . .
C21 C20 H20B 111.0 . .
H20A C20 H20B 109.0 . .
N4 C21 C20 105.2(5) . .
N4 C21 H21A 110.7 . .
C20 C21 H21A 110.7 . .
N4 C21 H21B 110.7 . .
C20 C21 H21B 110.7 . .
H21A C21 H21B 108.8 . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O19 C23 N5 125.1(9) . .
O19 C23 C24 128.1(10) . .
N5 C23 C24 106.5(9) . .
C23 C24 C25 106.3(8) . .
C23 C24 H24A 110.5 . .
C25 C24 H24A 110.5 . .
C23 C24 H24B 110.5 . .
C25 C24 H24B 110.5 . .
H24A C24 H24B 108.7 . .
C24 C25 C26 101.9(8) . .
C24 C25 H25A 111.4 . .
C26 C25 H25A 111.4 . .
C24 C25 H25B 111.4 . .
C26 C25 H25B 111.4 . .
H25A C25 H25B 109.3 . .
N5 C26 C25 101.2(8) . .
N5 C26 H26A 111.5 . .
C25 C26 H26A 111.5 . .
N5 C26 H26B 111.5 . .
C25 C26 H26B 111.5 . .
H26A C26 H26B 109.4 . .
N5 C27 H27A 109.5 . .
N5 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N5 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.750(4) .
U1 O1 1.781(3) .
U1 O11 2.311(3) .
U1 O9 2.323(4) 2_756
U1 O17 2.375(3) .
U1 O6 2.465(3) .
U1 O5 2.527(3) .
U2 O3 1.767(4) .
U2 O4 1.767(4) .
U2 O15 2.301(3) 2_646
U2 O7 2.319(3) .
U2 O18 2.402(3) .
U2 O14 2.437(3) .
U2 O13 2.510(3) .
Ni1 O10 2.011(3) .
Ni1 O10 2.011(3) 3_757
Ni1 O8 2.045(3) 3_757
Ni1 O8 2.045(3) .
Ni1 N1 2.081(3) .
Ni1 N1 2.081(3) 3_757
Ni2 O16 2.017(3) .
Ni2 O16 2.017(3) 3_656
Ni2 O12 2.056(3) 3_656
Ni2 O12 2.056(3) .
Ni2 N2 2.076(3) .
Ni2 N2 2.076(3) 3_656
O5 C2 1.266(5) .
O6 C2 1.264(6) .
O7 C4 1.263(5) .
O8 C4 1.246(5) .
O9 C6 1.258(6) .
O9 U1 2.323(3) 2_746
O10 C6 1.241(5) .
O11 C8 1.276(5) .
O12 C8 1.236(5) .
O13 C10 1.264(5) .
O14 C10 1.263(5) .
O15 C12 1.256(5) .
O15 U2 2.301(3) 2_656
O16 C12 1.245(5) .
O17 C13 1.270(6) .
O18 C18 1.269(6) .
O19 C23 1.253(11) .
N1 C3 1.474(5) .
N1 C1 1.475(6) .
N1 C5 1.491(6) .
N2 C9 1.477(5) .
N2 C7 1.479(6) .
N2 C11 1.498(6) .
N3 C13 1.313(6) .
N3 C17 1.447(7) .
N3 C16 1.474(7) .
N4 C18 1.306(6) .
N4 C22 1.430(10) .
N4 C21 1.468(8) .
N5 C23 1.362(11) .
N5 C26 1.434(10) .
N5 C27 1.481(8) .
C1 C2 1.514(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 C4 1.532(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C5 C6 1.517(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C8 1.522(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.514(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.515(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 C14 1.501(8) .
C14 C15 1.520(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.529(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.484(9) .
C19 C20 1.510(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.522(12) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.464(12) .
C24 C25 1.572(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.584(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
