#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342522.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_4342522
loop_
_publ_author_name
'Thuéry, Pierre'
'Rivière, Eric'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl and uranyl-3d block cation complexes with
 1,3-adamantanedicarboxylate: crystal structures, luminescence, and
 magnetic properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2838
_journal_page_last               2850
_journal_paper_doi               10.1021/ic503004j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C66 H72 N6 Ni O25 U4'
_chemical_formula_weight         2360.13
_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                102.9388(17)
_cell_angle_beta                 97.3018(15)
_cell_angle_gamma                114.3083(16)
_cell_formula_units_Z            2
_cell_length_a                   14.0975(5)
_cell_length_b                   14.5802(3)
_cell_length_c                   20.5052(7)
_cell_measurement_reflns_used    216111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.92
_cell_volume                     3627.7(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    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 14 ω scans with 2° steps (758 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  0.0560
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            216111
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.235
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         18707
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0275
_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)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                15588
_reflns_number_total             18707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503004j_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4342516--4342524.cif.'
_cod_database_code               4342522
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
U1 U 0.140213(12) 0.096142(11) 0.526226(7) 0.01745(4) Uani 1 1 d .
U2 U 0.099846(12) -0.179686(12) 0.527136(8) 0.01965(4) Uani 1 1 d .
U3 U 0.475665(12) -0.068205(11) 0.909295(7) 0.01833(4) Uani 1 1 d .
U4 U 0.482590(12) -0.798468(12) 0.937967(7) 0.01899(4) Uani 1 1 d .
Ni1 Ni 0.06651(4) 0.26236(5) 0.18394(3) 0.02693(13) Uani 1 1 d .
O1 O 0.1306(2) 0.1459(2) 0.61198(14) 0.0261(7) Uani 1 1 d .
O2 O 0.1592(2) 0.0507(2) 0.44299(15) 0.0261(7) Uani 1 1 d .
O3 O 0.0735(3) -0.1825(2) 0.60894(16) 0.0321(7) Uani 1 1 d .
O4 O 0.1293(2) -0.1835(2) 0.44525(15) 0.0268(7) Uani 1 1 d .
O5 O 0.3365(2) -0.1019(2) 0.89332(15) 0.0293(7) Uani 1 1 d .
O6 O 0.6145(2) -0.0351(2) 0.91689(15) 0.0272(7) Uani 1 1 d .
O7 O 0.3420(2) -0.8758(2) 0.92436(15) 0.0283(7) Uani 1 1 d .
O8 O 0.6219(2) -0.7155(3) 0.95130(17) 0.0340(8) Uani 1 1 d .
O9 O 0.2424(2) 0.0027(2) 0.57334(14) 0.0228(6) Uani 1 1 d .
O10 O 0.3355(2) 0.1671(2) 0.57677(16) 0.0293(7) Uani 1 1 d .
O11 O 0.4917(2) 0.0699(2) 0.84530(13) 0.0231(6) Uani 1 1 d .
O12 O 0.4677(3) -0.0845(2) 0.78591(14) 0.0324(8) Uani 1 1 d .
O13 O 0.2114(2) 0.2675(2) 0.51235(17) 0.0290(7) Uani 1 1 d .
O14 O 0.0780(2) 0.3082(2) 0.52606(16) 0.0259(7) Uani 1 1 d .
O15 O 0.2571(2) 0.7885(2) 0.55892(17) 0.0323(7) Uani 1 1 d .
O16 O 0.0999(2) 0.6508(2) 0.51083(18) 0.0330(8) Uani 1 1 d .
O17 O 0.4200(3) -0.2530(2) 0.86578(16) 0.0362(8) Uani 1 1 d .
O18 O 0.5078(3) -0.2844(2) 0.94811(15) 0.0341(8) Uani 1 1 d .
O19 O 0.4492(3) -0.6475(3) 0.93305(15) 0.0363(8) Uani 1 1 d .
O20 O 0.4414(3) -0.7482(2) 0.83387(15) 0.0301(7) Uani 1 1 d .
O21 O 0.0250(2) -0.0723(2) 0.51827(14) 0.0194(6) Uani 1 1 d .
O22 O 0.4838(2) -0.0909(2) 1.01495(13) 0.0207(6) Uani 1 1 d .
O23 O 0.0266(4) -0.1845(4) 0.3130(2) 0.0878(17) Uani 1 1 d .
H23A H 0.0053 -0.1559 0.3525 0.105 Uiso 1 1 d R
H23B H 0.0789 -0.1939 0.3330 0.105 Uiso 1 1 d R
O24 O 0.9138(6) 0.2027(8) 0.8076(3) 0.074(3) Uani 0.50 1 d P
O25 O 0.2832(6) -0.6625(6) 0.9930(3) 0.0450(19) Uani 0.50 1 d P
O26 O 0.7667(8) 0.0041(8) 0.8216(5) 0.026(2) Uani 0.30 1 d PU
O27 O 1.0194(9) 0.4823(9) 0.9842(5) 0.059(3) Uani 0.40 1 d PU
O28 O 1.0877(10) 0.3521(11) 0.9248(6) 0.053(3) Uani 0.30 1 d PU
N1 N 0.0321(3) 0.3669(3) 0.25324(18) 0.0296(9) Uani 1 1 d .
N2 N 0.1610(3) 0.4091(3) 0.1695(2) 0.0361(10) Uani 1 1 d .
N3 N -0.0535(3) 0.2435(3) 0.10284(18) 0.0270(8) Uani 1 1 d .
N4 N 0.0953(3) 0.1757(3) 0.0991(2) 0.0345(10) Uani 1 1 d .
N5 N -0.0260(3) 0.1328(3) 0.21300(18) 0.0260(8) Uani 1 1 d .
N6 N 0.1828(3) 0.2574(3) 0.25480(18) 0.0265(8) Uani 1 1 d .
C1 C 0.4326(3) 0.0885(3) 0.62828(19) 0.0180(8) Uani 1 1 d .
C2 C 0.4125(3) 0.0493(3) 0.69133(19) 0.0170(8) Uani 1 1 d .
H2A H 0.3936 0.0967 0.7238 0.020 Uiso 1 1 calc R
H2B H 0.3515 -0.0226 0.6762 0.020 Uiso 1 1 calc R
C3 C 0.5130(3) 0.0476(3) 0.72764(19) 0.0194(8) Uani 1 1 d .
C4 C 0.6071(3) 0.1604(4) 0.7516(2) 0.0256(9) Uani 1 1 d .
H4A H 0.5894 0.2086 0.7841 0.031 Uiso 1 1 calc R
H4B H 0.6725 0.1603 0.7758 0.031 Uiso 1 1 calc R
C5 C 0.6278(3) 0.1987(4) 0.6886(2) 0.0253(9) Uani 1 1 d .
H5 H 0.6891 0.2716 0.7041 0.030 Uiso 1 1 calc R
C6 C 0.5275(3) 0.2007(3) 0.6525(2) 0.0210(9) Uani 1 1 d .
H6A H 0.5409 0.2268 0.6123 0.025 Uiso 1 1 calc R
H6B H 0.5098 0.2494 0.6847 0.025 Uiso 1 1 calc R
C7 C 0.4627(3) 0.0153(3) 0.5779(2) 0.0227(9) Uani 1 1 d .
H7A H 0.4021 -0.0570 0.5609 0.027 Uiso 1 1 calc R
H7B H 0.4764 0.0411 0.5376 0.027 Uiso 1 1 calc R
C8 C 0.5632(3) 0.0125(4) 0.6140(2) 0.0259(10) Uani 1 1 d .
H8 H 0.5815 -0.0359 0.5810 0.031 Uiso 1 1 calc R
C9 C 0.5407(4) -0.0279(4) 0.6761(2) 0.0260(10) Uani 1 1 d .
H9A H 0.6047 -0.0312 0.6994 0.031 Uiso 1 1 calc R
H9B H 0.4800 -0.1001 0.6602 0.031 Uiso 1 1 calc R
C10 C 0.6567(4) 0.1236(4) 0.6387(2) 0.0326(11) Uani 1 1 d .
H10A H 0.6725 0.1492 0.5986 0.039 Uiso 1 1 calc R
H10B H 0.7217 0.1224 0.6625 0.039 Uiso 1 1 calc R
C11 C 0.3330(3) 0.0877(3) 0.5911(2) 0.0212(9) Uani 1 1 d .
C12 C 0.4893(3) 0.0080(3) 0.7891(2) 0.0229(9) Uani 1 1 d .
C13 C 0.2338(3) 0.4355(3) 0.5032(2) 0.0192(8) Uani 1 1 d .
C14 C 0.1900(3) 0.5142(3) 0.5274(2) 0.0202(8) Uani 1 1 d .
H14A H 0.1969 0.5298 0.5778 0.024 Uiso 1 1 calc R
H14B H 0.1129 0.4828 0.5040 0.024 Uiso 1 1 calc R
C15 C 0.2525(3) 0.6167(3) 0.5106(2) 0.0217(9) Uani 1 1 d .
C16 C 0.3725(3) 0.6657(3) 0.5460(2) 0.0259(9) Uani 1 1 d .
H16A H 0.4128 0.7309 0.5342 0.031 Uiso 1 1 calc R
H16B H 0.3828 0.6845 0.5968 0.031 Uiso 1 1 calc R
C17 C 0.4145(3) 0.5868(3) 0.5221(2) 0.0256(9) Uani 1 1 d .
H17 H 0.4923 0.6185 0.5458 0.031 Uiso 1 1 calc R
C18 C 0.3534(3) 0.4843(3) 0.5390(2) 0.0215(9) Uani 1 1 d .
H18A H 0.3629 0.4994 0.5896 0.026 Uiso 1 1 calc R
H18B H 0.3822 0.4341 0.5230 0.026 Uiso 1 1 calc R
C19 C 0.2206(3) 0.4111(3) 0.4236(2) 0.0244(9) Uani 1 1 d .
H19A H 0.2473 0.3594 0.4068 0.029 Uiso 1 1 calc R
H19B H 0.1437 0.3800 0.3998 0.029 Uiso 1 1 calc R
C20 C 0.2838(4) 0.5131(3) 0.4075(2) 0.0268(10) Uani 1 1 d .
H20 H 0.2756 0.4971 0.3565 0.032 Uiso 1 1 calc R
C21 C 0.2391(4) 0.5906(4) 0.4317(2) 0.0274(10) Uani 1 1 d .
H21A H 0.1621 0.5589 0.4080 0.033 Uiso 1 1 calc R
H21B H 0.2779 0.6562 0.4198 0.033 Uiso 1 1 calc R
C22 C 0.4022(3) 0.5617(4) 0.4433(2) 0.0285(10) Uani 1 1 d .
H22A H 0.4428 0.6273 0.4319 0.034 Uiso 1 1 calc R
H22B H 0.4314 0.5117 0.4274 0.034 Uiso 1 1 calc R
C23 C 0.1717(3) 0.3307(3) 0.5158(2) 0.0217(9) Uani 1 1 d .
C24 C 0.2017(3) 0.6896(3) 0.5294(2) 0.0260(9) Uani 1 1 d .
C25 C 0.4043(3) -0.4261(3) 0.8433(2) 0.0195(8) Uani 1 1 d .
C26 C 0.4418(3) -0.4916(3) 0.8796(2) 0.0218(9) Uani 1 1 d .
H26A H 0.5212 -0.4585 0.8923 0.026 Uiso 1 1 calc R
H26B H 0.4165 -0.4930 0.9224 0.026 Uiso 1 1 calc R
C27 C 0.3970(4) -0.6046(3) 0.8314(2) 0.0258(9) Uani 1 1 d .
C28 C 0.2751(4) -0.6556(4) 0.8109(3) 0.0387(12) Uani 1 1 d .
H28A H 0.2470 -0.6590 0.8526 0.046 Uiso 1 1 calc R
H28B H 0.2467 -0.7287 0.7799 0.046 Uiso 1 1 calc R
C29 C 0.2374(4) -0.5914(4) 0.7739(3) 0.0421(13) Uani 1 1 d .
H29 H 0.1571 -0.6252 0.7609 0.051 Uiso 1 1 calc R
C30 C 0.2820(4) -0.4782(4) 0.8235(2) 0.0306(10) Uani 1 1 d .
H30A H 0.2573 -0.4360 0.8007 0.037 Uiso 1 1 calc R
H30B H 0.2546 -0.4807 0.8655 0.037 Uiso 1 1 calc R
C31 C 0.4451(4) -0.4229(4) 0.7773(2) 0.0280(10) Uani 1 1 d .
H31A H 0.4208 -0.3814 0.7536 0.034 Uiso 1 1 calc R
H31B H 0.5246 -0.3884 0.7894 0.034 Uiso 1 1 calc R
C32 C 0.4012(5) -0.5363(4) 0.7292(2) 0.0378(13) Uani 1 1 d .
H32 H 0.4281 -0.5345 0.6864 0.045 Uiso 1 1 calc R
C33 C 0.4365(5) -0.6030(4) 0.7650(2) 0.0361(12) Uani 1 1 d .
H33A H 0.5158 -0.5727 0.7764 0.043 Uiso 1 1 calc R
H33B H 0.4063 -0.6760 0.7336 0.043 Uiso 1 1 calc R
C34 C 0.2794(5) -0.5866(4) 0.7099(2) 0.0489(16) Uani 1 1 d .
H34A H 0.2554 -0.5447 0.6865 0.059 Uiso 1 1 calc R
H34B H 0.2502 -0.6589 0.6776 0.059 Uiso 1 1 calc R
C35 C 0.4478(4) -0.3132(3) 0.8893(2) 0.0237(9) Uani 1 1 d .
C36 C 0.4317(4) -0.6699(3) 0.8675(2) 0.0265(10) Uani 1 1 d .
C37 C -0.0285(4) 0.3455(4) 0.2987(2) 0.0387(12) Uani 1 1 d .
H37 H -0.0505 0.2782 0.3057 0.046 Uiso 1 1 calc R
C38 C -0.0611(4) 0.4128(5) 0.3359(3) 0.0437(13) Uani 1 1 d .
H38 H -0.1042 0.3921 0.3670 0.052 Uiso 1 1 calc R
C39 C -0.0293(5) 0.5126(5) 0.3269(3) 0.0481(14) Uani 1 1 d .
H39 H -0.0505 0.5615 0.3514 0.058 Uiso 1 1 calc R
C40 C 0.0348(4) 0.5382(4) 0.2805(3) 0.0452(13) Uani 1 1 d .
H40 H 0.0588 0.6056 0.2736 0.054 Uiso 1 1 calc R
C41 C 0.0633(4) 0.4639(4) 0.2444(2) 0.0378(12) Uani 1 1 d .
C42 C 0.1319(4) 0.4853(4) 0.1947(2) 0.0370(12) Uani 1 1 d .
C43 C 0.1644(5) 0.5767(4) 0.1758(3) 0.0495(15) Uani 1 1 d .
H43 H 0.1422 0.6287 0.1932 0.059 Uiso 1 1 calc R
C44 C 0.2316(5) 0.5901(5) 0.1297(3) 0.0522(16) Uani 1 1 d .
H44 H 0.2538 0.6508 0.1144 0.063 Uiso 1 1 calc R
C45 C 0.2642(4) 0.5166(4) 0.1075(3) 0.0443(14) Uani 1 1 d .
H45 H 0.3126 0.5264 0.0784 0.053 Uiso 1 1 calc R
C46 C 0.2255(4) 0.4256(5) 0.1279(3) 0.0457(14) Uani 1 1 d .
H46 H 0.2469 0.3728 0.1109 0.055 Uiso 1 1 calc R
C47 C -0.1289(4) 0.2773(4) 0.1059(3) 0.0341(11) Uani 1 1 d .
H47 H -0.1329 0.3106 0.1502 0.041 Uiso 1 1 calc R
C48 C -0.2007(4) 0.2669(4) 0.0490(3) 0.0384(12) Uani 1 1 d .
H48 H -0.2514 0.2935 0.0544 0.046 Uiso 1 1 calc R
C49 C -0.1977(4) 0.2188(4) -0.0136(3) 0.0422(13) Uani 1 1 d .
H49 H -0.2479 0.2091 -0.0533 0.051 Uiso 1 1 calc R
C50 C -0.1207(4) 0.1828(5) -0.0207(3) 0.0455(14) Uani 1 1 d .
H50 H -0.1174 0.1486 -0.0650 0.055 Uiso 1 1 calc R
C51 C -0.0484(4) 0.1987(4) 0.0395(2) 0.0336(11) Uani 1 1 d .
C52 C 0.0364(4) 0.1633(4) 0.0366(2) 0.0342(11) Uani 1 1 d .
C53 C 0.0558(5) 0.1214(5) -0.0247(3) 0.0460(14) Uani 1 1 d .
H53 H 0.0142 0.1141 -0.0675 0.055 Uiso 1 1 calc R
C54 C 0.1356(5) 0.0905(5) -0.0234(3) 0.0528(16) Uani 1 1 d .
H54 H 0.1492 0.0613 -0.0654 0.063 Uiso 1 1 calc R
C55 C 0.1958(5) 0.1020(5) 0.0391(3) 0.0484(15) Uani 1 1 d .
H55 H 0.2515 0.0813 0.0413 0.058 Uiso 1 1 calc R
C56 C 0.1720(4) 0.1457(4) 0.1000(3) 0.0399(12) Uani 1 1 d .
H56 H 0.2128 0.1538 0.1433 0.048 Uiso 1 1 calc R
C57 C -0.1334(3) 0.0774(4) 0.1934(2) 0.0291(10) Uani 1 1 d .
H57 H -0.1723 0.0932 0.1600 0.035 Uiso 1 1 calc R
C58 C -0.1898(4) -0.0026(4) 0.2206(2) 0.0320(11) Uani 1 1 d .
H58 H -0.2659 -0.0410 0.2055 0.038 Uiso 1 1 calc R
C59 C -0.1348(4) -0.0250(4) 0.2692(2) 0.0334(11) Uani 1 1 d .
H59 H -0.1721 -0.0783 0.2889 0.040 Uiso 1 1 calc R
C60 C -0.0251(4) 0.0304(4) 0.2892(2) 0.0307(10) Uani 1 1 d .
H60 H 0.0145 0.0152 0.3226 0.037 Uiso 1 1 calc R
C61 C 0.0281(3) 0.1090(4) 0.2604(2) 0.0245(9) Uani 1 1 d .
C62 C 0.1472(3) 0.1753(4) 0.2803(2) 0.0254(10) Uani 1 1 d .
C63 C 0.2162(4) 0.1526(4) 0.3211(2) 0.0306(10) Uani 1 1 d .
H63 H 0.1889 0.0939 0.3383 0.037 Uiso 1 1 calc R
C64 C 0.3266(4) 0.2184(4) 0.3363(2) 0.0345(11) Uani 1 1 d .
H64 H 0.3759 0.2051 0.3639 0.041 Uiso 1 1 calc R
C65 C 0.3627(4) 0.3024(4) 0.3106(2) 0.0320(11) Uani 1 1 d .
H65 H 0.4374 0.3481 0.3202 0.038 Uiso 1 1 calc R
C66 C 0.2899(3) 0.3194(4) 0.2710(2) 0.0285(10) Uani 1 1 d .
H66 H 0.3161 0.3782 0.2539 0.034 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'
Ni Ni 0.3393 1.1124 '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
O2 U1 O1 176.21(13) . .
O2 U1 O21 92.54(12) . 2_556
O1 U1 O21 91.04(12) . 2_556
O2 U1 O21 90.14(12) . .
O1 U1 O21 92.08(12) . .
O21 U1 O21 73.52(11) 2_556 .
O2 U1 O13 86.80(12) . .
O1 U1 O13 92.02(12) . .
O21 U1 O13 88.80(10) 2_556 .
O21 U1 O13 161.91(10) . .
O2 U1 O10 89.58(12) . .
O1 U1 O10 86.65(12) . .
O21 U1 O10 166.32(10) 2_556 .
O21 U1 O10 120.02(10) . .
O13 U1 O10 77.82(10) . .
O2 U1 O9 88.91(11) . .
O1 U1 O9 89.01(12) . .
O21 U1 O9 142.54(9) 2_556 .
O21 U1 O9 69.05(9) . .
O13 U1 O9 128.64(10) . .
O10 U1 O9 50.98(9) . .
O3 U2 O4 176.13(14) . .
O3 U2 O21 91.84(12) . .
O4 U2 O21 92.00(12) . .
O3 U2 O14 89.64(13) . 2_556
O4 U2 O14 90.52(12) . 2_556
O21 U2 O14 81.10(10) . 2_556
O3 U2 O16 89.07(13) . 1_545
O4 U2 O16 87.26(13) . 1_545
O21 U2 O16 154.81(10) . 1_545
O14 U2 O16 73.73(10) 2_556 1_545
O3 U2 O9 92.63(12) . .
O4 U2 O9 88.96(12) . .
O21 U2 O9 72.21(10) . .
O14 U2 O9 153.27(10) 2_556 .
O16 U2 O9 132.91(10) 1_545 .
O3 U2 O15 90.10(13) . 1_545
O4 U2 O15 86.71(13) . 1_545
O21 U2 O15 152.02(10) . 1_545
O14 U2 O15 126.83(10) 2_556 1_545
O16 U2 O15 53.11(10) 1_545 1_545
O9 U2 O15 79.82(10) . 1_545
O5 U3 O6 174.56(13) . .
O5 U3 O22 93.66(12) . .
O6 U3 O22 91.68(12) . .
O5 U3 O22 90.41(12) . 2_657
O6 U3 O22 92.08(12) . 2_657
O22 U3 O22 73.73(11) . 2_657
O5 U3 O17 86.35(14) . .
O6 U3 O17 92.98(13) . .
O22 U3 O17 86.18(10) . .
O22 U3 O17 159.41(10) 2_657 .
O5 U3 O12 89.73(13) . .
O6 U3 O12 84.83(12) . .
O22 U3 O12 166.28(10) . .
O22 U3 O12 119.58(10) 2_657 .
O17 U3 O12 80.77(11) . .
O5 U3 O11 85.58(12) . .
O6 U3 O11 90.79(12) . .
O22 U3 O11 142.82(9) . .
O22 U3 O11 69.11(9) 2_657 .
O17 U3 O11 130.72(10) . .
O12 U3 O11 50.68(9) . .
O8 U4 O7 177.01(15) . .
O8 U4 O22 91.59(12) . 2_647
O7 U4 O22 91.19(13) . 2_647
O8 U4 O18 89.62(14) . 2_647
O7 U4 O18 89.66(13) . 2_647
O22 U4 O18 82.84(10) 2_647 2_647
O8 U4 O11 90.01(13) . 1_545
O7 U4 O11 91.85(12) . 1_545
O22 U4 O11 72.78(9) 2_647 1_545
O18 U4 O11 155.60(10) 2_647 1_545
O8 U4 O19 88.67(14) . .
O7 U4 O19 88.35(13) . .
O22 U4 O19 157.77(10) 2_647 .
O18 U4 O19 74.93(10) 2_647 .
O11 U4 O19 129.45(9) 1_545 .
O8 U4 O20 90.69(13) . .
O7 U4 O20 87.45(12) . .
O22 U4 O20 149.65(10) 2_647 .
O18 U4 O20 127.44(10) 2_647 .
O11 U4 O20 76.96(9) 1_545 .
O19 U4 O20 52.54(10) . .
N5 Ni1 N6 78.77(14) . .
N5 Ni1 N1 93.81(15) . .
N6 Ni1 N1 97.41(14) . .
N5 Ni1 N3 97.17(14) . .
N6 Ni1 N3 170.62(15) . .
N1 Ni1 N3 91.27(14) . .
N5 Ni1 N4 95.67(15) . .
N6 Ni1 N4 93.08(15) . .
N1 Ni1 N4 167.06(16) . .
N3 Ni1 N4 78.82(15) . .
N5 Ni1 N2 170.93(15) . .
N6 Ni1 N2 99.01(15) . .
N1 Ni1 N2 77.69(16) . .
N3 Ni1 N2 86.28(15) . .
N4 Ni1 N2 93.23(16) . .
C11 O9 U2 164.8(3) . .
C11 O9 U1 91.7(2) . .
U2 O9 U1 98.76(10) . .
C11 O10 U1 98.1(3) . .
C12 O11 U4 169.3(3) . 1_565
C12 O11 U3 91.4(2) . .
U4 O11 U3 98.20(9) 1_565 .
C12 O12 U3 98.3(2) . .
C23 O13 U1 129.7(3) . .
C23 O14 U2 138.0(3) . 2_556
C24 O15 U2 91.7(3) . 1_565
C24 O16 U2 94.7(3) . 1_565
C35 O17 U3 131.5(3) . .
C35 O18 U4 138.1(3) . 2_647
C36 O19 U4 94.8(3) . .
C36 O20 U4 93.7(2) . .
U1 O21 U2 134.99(12) 2_556 .
U1 O21 U1 106.48(11) 2_556 .
U2 O21 U1 115.88(11) . .
U4 O22 U3 134.47(13) 2_647 .
U4 O22 U3 115.03(11) 2_647 2_657
U3 O22 U3 106.27(11) . 2_657
H23A O23 H23B 101.2 . .
C37 N1 C41 116.3(4) . .
C37 N1 Ni1 127.9(4) . .
C41 N1 Ni1 115.1(3) . .
C46 N2 C42 118.2(5) . .
C46 N2 Ni1 126.5(4) . .
C42 N2 Ni1 113.6(3) . .
C51 N3 C47 116.4(4) . .
C51 N3 Ni1 114.9(3) . .
C47 N3 Ni1 128.5(3) . .
C56 N4 C52 118.3(4) . .
C56 N4 Ni1 127.0(4) . .
C52 N4 Ni1 114.1(3) . .
C57 N5 C61 118.2(4) . .
C57 N5 Ni1 126.0(3) . .
C61 N5 Ni1 115.5(3) . .
C62 N6 C66 117.2(4) . .
C62 N6 Ni1 115.3(3) . .
C66 N6 Ni1 127.0(3) . .
C11 C1 C2 110.2(3) . .
C11 C1 C7 108.6(3) . .
C2 C1 C7 109.8(3) . .
C11 C1 C6 110.8(3) . .
C2 C1 C6 109.2(3) . .
C7 C1 C6 108.3(3) . .
C3 C2 C1 109.9(3) . .
C3 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
C3 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C12 C3 C2 108.1(3) . .
C12 C3 C4 110.6(3) . .
C2 C3 C4 109.2(3) . .
C12 C3 C9 110.3(3) . .
C2 C3 C9 109.0(3) . .
C4 C3 C9 109.7(3) . .
C5 C4 C3 109.3(3) . .
C5 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
C5 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
C6 C5 C4 109.4(3) . .
C6 C5 C10 110.3(3) . .
C4 C5 C10 109.3(4) . .
C6 C5 H5 109.3 . .
C4 C5 H5 109.3 . .
C10 C5 H5 109.3 . .
C5 C6 C1 109.6(3) . .
C5 C6 H6A 109.7 . .
C1 C6 H6A 109.7 . .
C5 C6 H6B 109.7 . .
C1 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C8 C7 C1 110.3(3) . .
C8 C7 H7A 109.6 . .
C1 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
C1 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C10 C8 C9 109.6(4) . .
C10 C8 C7 109.4(4) . .
C9 C8 C7 109.0(3) . .
C10 C8 H8 109.6 . .
C9 C8 H8 109.6 . .
C7 C8 H8 109.6 . .
C8 C9 C3 109.6(3) . .
C8 C9 H9A 109.7 . .
C3 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
C3 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C8 C10 C5 109.7(3) . .
C8 C10 H10A 109.7 . .
C5 C10 H10A 109.7 . .
C8 C10 H10B 109.7 . .
C5 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
O10 C11 O9 119.0(4) . .
O10 C11 C1 121.5(4) . .
O9 C11 C1 119.5(4) . .
O12 C12 O11 118.8(4) . .
O12 C12 C3 120.7(4) . .
O11 C12 C3 120.6(4) . .
C23 C13 C14 112.2(3) . .
C23 C13 C18 110.6(3) . .
C14 C13 C18 109.7(3) . .
C23 C13 C19 106.6(3) . .
C14 C13 C19 108.6(3) . .
C18 C13 C19 109.0(3) . .
C13 C14 C15 110.0(3) . .
C13 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C24 C15 C14 109.0(3) . .
C24 C15 C16 114.2(4) . .
C14 C15 C16 110.1(3) . .
C24 C15 C21 106.0(3) . .
C14 C15 C21 108.7(3) . .
C16 C15 C21 108.7(3) . .
C17 C16 C15 109.3(3) . .
C17 C16 H16A 109.8 . .
C15 C16 H16A 109.8 . .
C17 C16 H16B 109.8 . .
C15 C16 H16B 109.8 . .
H16A C16 H16B 108.3 . .
C16 C17 C18 111.3(4) . .
C16 C17 C22 109.3(4) . .
C18 C17 C22 109.3(3) . .
C16 C17 H17 109.0 . .
C18 C17 H17 109.0 . .
C22 C17 H17 109.0 . .
C17 C18 C13 109.3(3) . .
C17 C18 H18A 109.8 . .
C13 C18 H18A 109.8 . .
C17 C18 H18B 109.8 . .
C13 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
C20 C19 C13 109.2(3) . .
C20 C19 H19A 109.8 . .
C13 C19 H19A 109.8 . .
C20 C19 H19B 109.8 . .
C13 C19 H19B 109.8 . .
H19A C19 H19B 108.3 . .
C22 C20 C19 110.6(4) . .
C22 C20 C21 109.9(4) . .
C19 C20 C21 109.1(4) . .
C22 C20 H20 109.0 . .
C19 C20 H20 109.0 . .
C21 C20 H20 109.0 . .
C20 C21 C15 109.5(4) . .
C20 C21 H21A 109.8 . .
C15 C21 H21A 109.8 . .
C20 C21 H21B 109.8 . .
C15 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C20 C22 C17 108.8(3) . .
C20 C22 H22A 109.9 . .
C17 C22 H22A 109.9 . .
C20 C22 H22B 109.9 . .
C17 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
O13 C23 O14 122.6(4) . .
O13 C23 C13 119.0(4) . .
O14 C23 C13 118.3(4) . .
O15 C24 O16 119.0(4) . .
O15 C24 C15 122.5(4) . .
O16 C24 C15 118.3(4) . .
C35 C25 C30 109.8(3) . .
C35 C25 C31 108.0(3) . .
C30 C25 C31 108.8(4) . .
C35 C25 C26 111.6(3) . .
C30 C25 C26 109.2(3) . .
C31 C25 C26 109.4(3) . .
C27 C26 C25 110.0(3) . .
C27 C26 H26A 109.7 . .
C25 C26 H26A 109.7 . .
C27 C26 H26B 109.7 . .
C25 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C36 C27 C28 108.9(4) . .
C36 C27 C26 110.1(3) . .
C28 C27 C26 110.0(4) . .
C36 C27 C33 110.2(4) . .
C28 C27 C33 107.6(4) . .
C26 C27 C33 109.9(4) . .
C27 C28 C29 110.2(4) . .
C27 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
C27 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C34 C29 C28 109.8(4) . .
C34 C29 C30 109.2(4) . .
C28 C29 C30 108.6(4) . .
C34 C29 H29 109.7 . .
C28 C29 H29 109.7 . .
C30 C29 H29 109.7 . .
C25 C30 C29 110.0(4) . .
C25 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C25 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C32 C31 C25 109.3(4) . .
C32 C31 H31A 109.8 . .
C25 C31 H31A 109.8 . .
C32 C31 H31B 109.8 . .
C25 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C34 C32 C33 108.7(5) . .
C34 C32 C31 108.9(4) . .
C33 C32 C31 110.9(4) . .
C34 C32 H32 109.4 . .
C33 C32 H32 109.4 . .
C31 C32 H32 109.4 . .
C32 C33 C27 109.7(4) . .
C32 C33 H33A 109.7 . .
C27 C33 H33A 109.7 . .
C32 C33 H33B 109.7 . .
C27 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C29 C34 C32 110.1(4) . .
C29 C34 H34A 109.6 . .
C32 C34 H34A 109.6 . .
C29 C34 H34B 109.6 . .
C32 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
O18 C35 O17 123.3(4) . .
O18 C35 C25 119.5(4) . .
O17 C35 C25 117.2(4) . .
O20 C36 O19 118.9(4) . .
O20 C36 C27 121.4(4) . .
O19 C36 C27 119.8(4) . .
N1 C37 C38 125.4(5) . .
N1 C37 H37 117.3 . .
C38 C37 H37 117.3 . .
C37 C38 C39 118.5(5) . .
C37 C38 H38 120.8 . .
C39 C38 H38 120.8 . .
C40 C39 C38 117.8(5) . .
C40 C39 H39 121.1 . .
C38 C39 H39 121.1 . .
C39 C40 C41 119.7(5) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
N1 C41 C40 122.3(5) . .
N1 C41 C42 114.7(5) . .
C40 C41 C42 123.0(5) . .
N2 C42 C43 122.2(5) . .
N2 C42 C41 115.4(5) . .
C43 C42 C41 122.4(5) . .
C42 C43 C44 117.6(6) . .
C42 C43 H43 121.2 . .
C44 C43 H43 121.2 . .
C45 C44 C43 119.8(5) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 118.6(5) . .
C44 C45 H45 120.7 . .
C46 C45 H45 120.7 . .
N2 C46 C45 123.4(6) . .
N2 C46 H46 118.3 . .
C45 C46 H46 118.3 . .
N3 C47 C48 124.4(5) . .
N3 C47 H47 117.8 . .
C48 C47 H47 117.8 . .
C49 C48 C47 118.8(5) . .
C49 C48 H48 120.6 . .
C47 C48 H48 120.6 . .
C48 C49 C50 119.9(5) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C49 C50 C51 118.0(5) . .
C49 C50 H50 121.0 . .
C51 C50 H50 121.0 . .
N3 C51 C50 122.4(5) . .
N3 C51 C52 116.0(4) . .
C50 C51 C52 121.6(5) . .
N4 C52 C53 121.7(5) . .
N4 C52 C51 115.5(4) . .
C53 C52 C51 122.8(5) . .
C54 C53 C52 119.7(5) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C53 C54 C55 119.6(5) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C56 117.8(5) . .
C54 C55 H55 121.1 . .
C56 C55 H55 121.1 . .
N4 C56 C55 122.9(5) . .
N4 C56 H56 118.6 . .
C55 C56 H56 118.6 . .
N5 C57 C58 122.1(4) . .
N5 C57 H57 119.0 . .
C58 C57 H57 119.0 . .
C59 C58 C57 119.3(4) . .
C59 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
C58 C59 C60 119.1(4) . .
C58 C59 H59 120.4 . .
C60 C59 H59 120.4 . .
C59 C60 C61 119.7(4) . .
C59 C60 H60 120.1 . .
C61 C60 H60 120.1 . .
N5 C61 C60 121.5(4) . .
N5 C61 C62 115.0(4) . .
C60 C61 C62 123.5(4) . .
N6 C62 C63 122.6(4) . .
N6 C62 C61 115.0(4) . .
C63 C62 C61 122.4(4) . .
C62 C63 C64 118.3(5) . .
C62 C63 H63 120.9 . .
C64 C63 H63 120.9 . .
C65 C64 C63 119.1(5) . .
C65 C64 H64 120.5 . .
C63 C64 H64 120.5 . .
C66 C65 C64 119.1(4) . .
C66 C65 H65 120.5 . .
C64 C65 H65 120.5 . .
N6 C66 C65 123.7(4) . .
N6 C66 H66 118.1 . .
C65 C66 H66 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.783(3) .
U1 O1 1.791(3) .
U1 O21 2.243(3) 2_556
U1 O21 2.273(3) .
U1 O13 2.378(3) .
U1 O10 2.485(3) .
U1 O9 2.592(3) .
U1 U1 3.6179(3) 2_556
U1 U2 3.8275(2) .
U2 O3 1.769(3) .
U2 O4 1.774(3) .
U2 O21 2.244(3) .
U2 O14 2.347(3) 2_556
U2 O16 2.419(3) 1_545
U2 O9 2.448(3) .
U2 O15 2.483(3) 1_545
U3 O5 1.780(3) .
U3 O6 1.789(3) .
U3 O22 2.260(3) .
U3 O22 2.278(3) 2_657
U3 O17 2.383(3) .
U3 O12 2.471(3) .
U3 O11 2.591(3) .
U3 U3 3.6301(3) 2_657
U3 U4 3.8021(2) 1_565
U4 O8 1.776(3) .
U4 O7 1.777(3) .
U4 O22 2.229(3) 2_647
U4 O18 2.336(3) 2_647
U4 O11 2.437(3) 1_545
U4 O19 2.452(3) .
U4 O20 2.484(3) .
U4 U3 3.8021(2) 1_545
Ni1 N5 2.074(4) .
Ni1 N6 2.085(4) .
Ni1 N1 2.095(4) .
Ni1 N3 2.098(4) .
Ni1 N4 2.099(4) .
Ni1 N2 2.116(4) .
O9 C11 1.295(5) .
O10 C11 1.243(5) .
O11 C12 1.282(5) .
O11 U4 2.437(3) 1_565
O12 C12 1.238(5) .
O13 C23 1.255(5) .
O14 C23 1.280(5) .
O14 U2 2.347(3) 2_556
O15 C24 1.272(5) .
O15 U2 2.483(3) 1_565
O16 C24 1.272(5) .
O16 U2 2.419(3) 1_565
O17 C35 1.256(5) .
O18 C35 1.253(5) .
O18 U4 2.336(3) 2_647
O19 C36 1.275(5) .
O20 C36 1.263(5) .
O21 U1 2.243(3) 2_556
O22 U4 2.229(3) 2_647
O22 U3 2.278(3) 2_657
O23 H23A 0.9659 .
O23 H23B 0.8732 .
O27 O27 1.075(19) 2_767
N1 C37 1.346(6) .
N1 C41 1.361(6) .
N2 C46 1.311(6) .
N2 C42 1.357(7) .
N3 C51 1.343(6) .
N3 C47 1.345(6) .
N4 C56 1.322(6) .
N4 C52 1.366(6) .
N5 C57 1.341(5) .
N5 C61 1.353(6) .
N6 C62 1.345(5) .
N6 C66 1.349(5) .
C1 C11 1.506(6) .
C1 C2 1.539(5) .
C1 C7 1.542(5) .
C1 C6 1.542(5) .
C2 C3 1.528(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C12 1.519(5) .
C3 C4 1.543(6) .
C3 C9 1.556(5) .
C4 C5 1.533(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.526(6) .
C5 C10 1.544(6) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.534(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C10 1.524(6) .
C8 C9 1.534(5) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C13 C23 1.517(5) .
C13 C14 1.533(5) .
C13 C18 1.534(5) .
C13 C19 1.559(5) .
C14 C15 1.534(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C24 1.517(6) .
C15 C16 1.538(6) .
C15 C21 1.545(6) .
C16 C17 1.515(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.530(6) .
C17 C22 1.545(6) .
C17 H17 1.0000 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.522(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C22 1.520(6) .
C20 C21 1.528(6) .
C20 H20 1.0000 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C25 C35 1.517(5) .
C25 C30 1.523(6) .
C25 C31 1.541(5) .
C25 C26 1.542(6) .
C26 C27 1.531(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C36 1.517(6) .
C27 C28 1.519(7) .
C27 C33 1.537(6) .
C28 C29 1.536(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C34 1.511(7) .
C29 C30 1.545(6) .
C29 H29 1.0000 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.537(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C34 1.518(8) .
C32 C33 1.536(6) .
C32 H32 1.0000 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C37 C38 1.371(7) .
C37 H37 0.9500 .
C38 C39 1.399(8) .
C38 H38 0.9500 .
C39 C40 1.399(8) .
C39 H39 0.9500 .
C40 C41 1.400(7) .
C40 H40 0.9500 .
C41 C42 1.488(7) .
C42 C43 1.383(7) .
C43 C44 1.409(8) .
C43 H43 0.9500 .
C44 C45 1.344(8) .
C44 H44 0.9500 .
C45 C46 1.395(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.379(7) .
C47 H47 0.9500 .
C48 C49 1.333(7) .
C48 H48 0.9500 .
C49 C50 1.397(7) .
C49 H49 0.9500 .
C50 C51 1.405(7) .
C50 H50 0.9500 .
C51 C52 1.487(7) .
C52 C53 1.382(7) .
C53 C54 1.373(7) .
C53 H53 0.9500 .
C54 C55 1.380(8) .
C54 H54 0.9500 .
C55 C56 1.416(7) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.394(6) .
C57 H57 0.9500 .
C58 C59 1.363(7) .
C58 H58 0.9500 .
C59 C60 1.369(6) .
C59 H59 0.9500 .
C60 C61 1.389(6) .
C60 H60 0.9500 .
C61 C62 1.494(6) .
C62 C63 1.392(6) .
C63 C64 1.397(6) .
C63 H63 0.9500 .
C64 C65 1.371(7) .
C64 H64 0.9500 .
C65 C66 1.364(6) .
C65 H65 0.9500 .
C66 H66 0.9500 .
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
O23 H23A O1 0.97 2.18 3.016(6) 144.0 2_556
O23 H23B O4 0.87 2.27 2.901(6) 128.9 .
