#------------------------------------------------------------------------------
#$Date: 2018-08-08 10:20:31 +0300 (Wed, 08 Aug 2018) $
#$Revision: 209475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/79/4317988.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_4317988
loop_
_publ_author_name
'J. Jiang'
'M. J. Sarsfield'
'J. C. Renshaw'
'F. R. Livens'
'D. Collison'
'J. M. Charnock'
'M. Helliwell'
'H. Eccles'
_publ_section_title
;
 Synthesis and Characterization of Uranyl Compounds with Iminodiacetate
 and Oxydiacetate Displaying Variable Denticity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2799
_journal_page_last               2806
_journal_paper_doi               10.1021/ic020121v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C10 H22 N4 O9 U'
_chemical_formula_weight         580.33
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.75(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.024(9)
_cell_length_b                   7.462(4)
_cell_length_c                   12.467(6)
_cell_measurement_reflns_used    1
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      38.2
_cell_measurement_theta_min      38.2
_cell_volume                     1685.5(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.00600
_diffrn_orient_matrix_UB_12      -0.01408
_diffrn_orient_matrix_UB_13      -0.07652
_diffrn_orient_matrix_UB_21      -0.05483
_diffrn_orient_matrix_UB_22      0.00383
_diffrn_orient_matrix_UB_23      -0.03448
_diffrn_orient_matrix_UB_31      0.00203
_diffrn_orient_matrix_UB_32      0.13322
_diffrn_orient_matrix_UB_33      -0.00703
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02558
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1923
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         79.73
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        -0.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.047
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.85
_refine_diff_density_min         -3.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.622
_refine_ls_goodness_of_fit_obs   2.741
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0492
_refine_ls_wR_factor_obs         0.0475
_reflns_number_observed          1606
_reflns_number_total             1868
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic020121v_4.cif
_cod_data_source_block           C10H22N4O9U
_cod_depositor_comments
;
 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1685(1)
_cod_original_sg_symbol_H-M      'C 2/m      '
_cod_original_formula_sum        'C10 H22 N4 O9 U '
_cod_database_code               4317988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
U(1) 0.09833(3) 0.0000 -0.00219(6) 0.0310(2) 0.500 ST Uani d ?
O(1) 0.1206(6) 0.0000 -0.1761(10) 0.048(4) 0.500 ST Uani d ?
O(2) 0.1864(8) 0.0000 -0.294(1) 0.075(6) 0.500 ST Uani d ?
O(3) 0.2306(6) 0.0000 0.000(1) 0.046(4) 0.500 ST Uani d ?
O(4) 0.3034(8) 0.0000 0.290(1) 0.089(6) 0.500 ST Uani d ?
O(5) 0.1896(7) 0.0000 0.171(1) 0.055(4) 0.500 ST Uani d ?
O(6) 0.0239(5) 0.0000 0.1142(9) 0.038(3) 0.500 ST Uani d ?
O(7) 0.0971(5) 0.238(1) -0.0028(8) 0.046(2) 1.000 . Uani d ?
C(1) 0.180(1) 0.0000 -0.199(2) 0.044(6) 0.500 ST Uani d ?
C(2) 0.2496(9) 0.0000 -0.105(2) 0.045(6) 0.500 ST Uani d ?
C(3) 0.2902(9) 0.0000 0.102(2) 0.045(6) 0.500 ST Uani d ?
C(4) 0.259(1) 0.0000 0.196(2) 0.046(6) 0.500 ST Uani d ?
H(2B) 0.2798 0.1039 -0.1047 0.054 0.500 . Uiso d ?
H(2A) 0.2798 -0.1039 -0.1047 0.054 0.500 . Uiso d ?
H(3A) 0.3187 0.1039 0.1031 0.053 0.500 . Uiso d ?
H(3B) 0.3187 -0.1039 0.1031 0.053 0.500 . Uiso d ?
N(1a) 0.553(1) 0.164(3) 0.243(1) 0.053(5) 0.650 . Uiso d ?
N(1b) 0.582(2) 0.168(5) 0.372(3) 0.049(8) 0.350 . Uiso d ?
N(2a) 0.511(1) 0.0000 0.383(2) 0.051(7) 0.325 S Uiso d ?
N(2b) 0.484(2) 0.0000 0.237(4) 0.04(1) 0.175 S Uiso d ?
N(3b) 0.613(2) 0.0000 0.228(4) 0.04(1) 0.175 S Uiso d ?
N(3a) 0.643(2) 0.0000 0.390(2) 0.060(8) 0.325 S Uiso d ?
C(5) 0.5003(8) 0.155(2) 0.310(1) 0.059(5) 1.000 . Uani d ?
C(6) 0.589(1) 0.0000 0.451(2) 0.072(8) 0.500 ST Uani d ?
C(7) 0.6263(9) 0.161(3) 0.307(1) 0.069(6) 1.000 . Uani d ?
C(8) 0.538(1) 0.0000 0.170(2) 0.051(5) 0.500 S Uiso d ?
H(5A) 0.5077 0.2623 0.3504 0.077 1.000 . Uiso c ?
H(5B) 0.4538 0.1492 0.2563 0.077 1.000 . Uiso c ?
H(6B) 0.5988 -0.1039 0.4960 0.098 0.500 . Uiso d ?
H(6A) 0.5988 0.1039 0.4960 0.098 0.500 . Uiso d ?
H(7A) 0.6325 0.2722 0.3546 0.100 1.000 . Uiso c ?
H(7B) 0.6615 0.1656 0.2699 0.100 1.000 . Uiso c ?
H(8B) 0.5621 0.0000 0.1121 0.061 0.500 S Uiso d ?
H(8A) 0.4852 0.0000 0.1311 0.061 0.500 S Uiso d ?
O(8) 0.073(1) 0.0000 0.504(1) 0.092(7) 0.500 ST Uani d ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 40 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 88 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 16 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 36 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
U 0 4 -4.364 13.409
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 0 -2
4 0 0
-1 1 -2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) U(1) O(3) 62.9(4) . . . yes
O(1) U(1) O(5) 124.6(4) . . . yes
O(1) U(1) O(6) 154.3(4) . . . yes
O(1) U(1) O(6) 82.7(4) . . 3 yes
O(1) U(1) O(7) 90.1(3) . . . yes
O(1) U(1) O(7) 90.1(3) . . 2 yes
O(3) U(1) O(5) 61.7(4) . . . yes
O(3) U(1) O(6) 142.7(4) . . . yes
O(3) U(1) O(6) 145.6(4) . . 3 yes
O(3) U(1) O(7) 90.7(3) . . . yes
O(3) U(1) O(7) 90.7(3) . . 2 yes
O(5) U(1) O(6) 81.0(4) . . . yes
O(5) U(1) O(6) 152.7(4) . . 3 yes
O(5) U(1) O(7) 90.5(3) . . . yes
O(5) U(1) O(7) 90.5(3) . . 2 yes
O(6) U(1) O(6) 71.6(4) . . 3 yes
O(6) U(1) O(7) 89.6(3) . . . yes
O(6) U(1) O(7) 89.6(3) . . 2 yes
O(6) U(1) O(7) 89.3(3) 3 . . yes
O(6) U(1) O(7) 89.3(3) 3 . 2 yes
O(7) U(1) O(7) 178.5(6) . . 2 yes
U(1) O(1) C(1) 130(1) . . . yes
U(1) O(3) C(2) 120.8(9) . . . yes
U(1) O(3) C(3) 122.3(9) . . . yes
C(2) O(3) C(3) 116(1) . . . yes
U(1) O(5) C(4) 131(1) . . . yes
U(1) O(6) U(1) 108.4(4) . . 3 yes
O(1) C(1) O(2) 125(1) . . . yes
O(1) C(1) C(2) 118(1) . . . yes
O(2) C(1) C(2) 116(1) . . . yes
O(3) C(2) C(1) 107(1) . . . yes
O(3) C(2) H(2B) 108.1 . . . no
O(3) C(2) H(2A) 108.1 . . . no
C(1) C(2) H(2B) 112.9 . . . no
C(1) C(2) H(2A) 112.9 . . . no
H(2B) C(2) H(2A) 106.9 . . . no
O(3) C(3) C(4) 108(1) . . . yes
O(3) C(3) H(3A) 108.1 . . . no
O(3) C(3) H(3B) 108.1 . . . no
C(4) C(3) H(3A) 111.0 . . . no
C(4) C(3) H(3B) 111.0 . . . no
H(3A) C(3) H(3B) 110.5 . . . no
O(4) C(4) O(5) 126(1) . . . yes
O(4) C(4) C(3) 116(1) . . . yes
O(5) C(4) C(3) 116(1) . . . yes
N(1b) N(1a) N(2b) 94(2) . . . yes
N(1b) N(1a) N(3b) 94(2) . . . yes
N(1b) N(1a) C(5) 60(1) . . . yes
N(1b) N(1a) C(7) 54(1) . . . yes
N(1b) N(1a) C(8) 126(2) . . . yes
N(2b) N(1a) N(3b) 90(1) . . . yes
N(2b) N(1a) C(5) 51(1) . . . yes
N(2b) N(1a) C(7) 127(1) . . . yes
N(2b) N(1a) C(8) 53(1) . . . yes
N(3b) N(1a) C(5) 127(1) . . . yes
N(3b) N(1a) C(7) 57(1) . . . yes
N(3b) N(1a) C(8) 50(1) . . . yes
C(5) N(1a) C(7) 114(1) . . . yes
C(5) N(1a) C(8) 105(1) . . . yes
C(7) N(1a) C(8) 107(1) . . . yes
N(1a) N(1b) N(3a) 98(2) . . . yes
N(1a) N(1b) C(5) 58(1) . . . yes
N(1a) N(1b) C(6) 125(2) . . . yes
N(1a) N(1b) C(7) 56(1) . . . yes
N(3a) N(1b) C(5) 125(2) . . . yes
N(3a) N(1b) C(6) 53(1) . . . yes
N(3a) N(1b) C(7) 60(1) . . . yes
C(5) N(1b) C(6) 98(2) . . . yes
C(5) N(1b) C(7) 114(2) . . . yes
C(6) N(1b) C(7) 113(2) . . . yes
N(2b) N(2a) C(5) 53(1) . . . yes
N(2b) N(2a) C(5) 53(1) . . 2 yes
N(2b) N(2a) C(6) 122(2) . . . yes
C(5) N(2a) C(5) 106(2) . . 2 yes
C(5) N(2a) C(6) 107(1) . . . yes
C(5) N(2a) C(6) 107(1) 2 . . yes
N(1a) N(2b) N(1a) 87(2) . . 2 yes
N(1a) N(2b) N(2a) 88(2) . . . yes
N(1a) N(2b) C(5) 53(1) . . . yes
N(1a) N(2b) C(5) 121(2) . . 2 yes
N(1a) N(2b) C(8) 53(1) . . . yes
N(1a) N(2b) N(2a) 88(2) 2 . . yes
N(1a) N(2b) C(5) 121(2) 2 . . yes
N(1a) N(2b) C(5) 53(1) 2 . 2 yes
N(1a) N(2b) C(8) 53(1) 2 . . yes
N(2a) N(2b) C(5) 53(1) . . . yes
N(2a) N(2b) C(5) 53(1) . . 2 yes
N(2a) N(2b) C(8) 123(3) . . . yes
C(5) N(2b) C(5) 106(3) . . 2 yes
C(5) N(2b) C(8) 107(2) . . . yes
C(5) N(2b) C(8) 107(2) 2 . . yes
N(1a) N(3b) N(1a) 90(2) . . 2 yes
N(1a) N(3b) C(7) 49(1) . . . yes
N(1a) N(3b) C(7) 118(2) . . 2 yes
N(1a) N(3b) C(8) 56(1) . . . yes
N(1a) N(3b) C(7) 118(2) 2 . . yes
N(1a) N(3b) C(7) 49(1) 2 . 2 yes
N(1a) N(3b) C(8) 56(1) 2 . . yes
C(7) N(3b) C(7) 104(2) . . 2 yes
C(7) N(3b) C(8) 106(2) . . . yes
C(7) N(3b) C(8) 106(2) 2 . . yes
N(1b) N(3a) N(1b) 96(2) . . 2 yes
N(1b) N(3a) C(6) 59(1) . . . yes
N(1b) N(3a) C(7) 48(1) . . . yes
N(1b) N(3a) C(7) 119(2) . . 2 yes
N(1b) N(3a) C(6) 59(1) 2 . . yes
N(1b) N(3a) C(7) 119(2) 2 . . yes
N(1b) N(3a) C(7) 48(1) 2 . 2 yes
C(6) N(3a) C(7) 108(1) . . . yes
C(6) N(3a) C(7) 108(1) . . 2 yes
C(7) N(3a) C(7) 100(2) . . 2 yes
N(1a) C(5) N(1b) 61(1) . . . yes
N(1a) C(5) N(2a) 113(1) . . . yes
N(1a) C(5) N(2b) 74(1) . . . yes
N(1a) C(5) H(5A) 104.2 . . . no
N(1a) C(5) H(5B) 104.4 . . . no
N(1b) C(5) N(2a) 78(1) . . . yes
N(1b) C(5) N(2b) 110(2) . . . yes
N(1b) C(5) H(5A) 72.9 . . . no
N(1b) C(5) H(5B) 165.9 . . . no
N(2a) C(5) N(2b) 73(1) . . . yes
N(2a) C(5) H(5A) 112.3 . . . no
N(2a) C(5) H(5B) 109.7 . . . no
N(2b) C(5) H(5A) 173.9 . . . no
N(2b) C(5) H(5B) 62.5 . . . no
H(5A) C(5) H(5B) 112.6 . . . no
N(1b) C(6) N(1b) 105(2) . . 2 yes
N(1b) C(6) N(2a) 76(1) . . . yes
N(1b) C(6) N(3a) 67(1) . . . yes
N(1b) C(6) H(6B) 172.4 . . . no
N(1b) C(6) H(6A) 71.1 . . . no
N(1b) C(6) N(2a) 76(1) 2 . . yes
N(1b) C(6) N(3a) 67(1) 2 . . yes
N(1b) C(6) H(6B) 71.1 2 . . no
N(1b) C(6) H(6A) 172.4 2 . . no
N(2a) C(6) N(3a) 116(2) . . . yes
N(2a) C(6) H(6B) 109.2 . . . no
N(2a) C(6) H(6A) 109.2 . . . no
N(3a) C(6) H(6B) 105.3 . . . no
N(3a) C(6) H(6A) 105.3 . . . no
H(6B) C(6) H(6A) 111.1 . . . no
N(1a) C(7) N(1b) 68(1) . . . yes
N(1a) C(7) N(3b) 72(1) . . . yes
N(1a) C(7) N(3a) 111(1) . . . yes
N(1a) C(7) H(7A) 103.8 . . . no
N(1a) C(7) H(7B) 118.7 . . . no
N(1b) C(7) N(3b) 114(2) . . . yes
N(1b) C(7) N(3a) 70(1) . . . yes
N(1b) C(7) H(7A) 65.6 . . . no
N(1b) C(7) H(7B) 171.3 . . . no
N(3b) C(7) N(3a) 77(1) . . . yes
N(3b) C(7) H(7A) 176.1 . . . no
N(3b) C(7) H(7B) 73.6 . . . no
N(3a) C(7) H(7A) 105.9 . . . no
N(3a) C(7) H(7B) 109.1 . . . no
H(7A) C(7) H(7B) 106.8 . . . no
N(1a) C(8) N(1a) 109(1) . . 2 yes
N(1a) C(8) N(2b) 72(1) . . . yes
N(1a) C(8) N(3b) 73(1) . . . yes
N(1a) C(8) H(8B) 113.9 . . . no
N(1a) C(8) H(8A) 106.4 . . . no
N(1a) C(8) N(2b) 72(1) 2 . . yes
N(1a) C(8) N(3b) 73(1) 2 . . yes
N(1a) C(8) H(8B) 113.9 2 . . no
N(1a) C(8) H(8A) 106.4 2 . . no
N(2b) C(8) N(3b) 118(2) . . . yes
N(2b) C(8) H(8B) 167.0 . . . no
N(2b) C(8) H(8A) 60.8 . . . no
N(3b) C(8) H(8B) 74.9 . . . no
N(3b) C(8) H(8A) 179.0 . . . no
H(8B) C(8) H(8A) 106.2 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U(1) O(1) 2.33(1) . . yes
U(1) O(3) 2.51(1) . . yes
U(1) O(5) 2.32(1) . . yes
U(1) O(6) 2.316(10) . . yes
U(1) O(6) 2.32(1) . 3 yes
U(1) O(7) 1.777(9) . . yes
U(1) O(7) 1.777(9) . 2 yes
O(1) C(1) 1.25(2) . . yes
O(2) C(1) 1.23(2) . . yes
O(3) C(2) 1.46(2) . . yes
O(3) C(3) 1.42(2) . . yes
O(4) C(4) 1.22(2) . . yes
O(5) C(4) 1.27(2) . . yes
C(1) C(2) 1.48(3) . . yes
C(2) H(2B) 0.97 . . no
C(2) H(2A) 0.97 . . no
C(3) C(4) 1.46(2) . . yes
C(3) H(3A) 0.94 . . no
C(3) H(3B) 0.94 . . no
N(1a) N(1b) 1.53(3) . . yes
N(1a) N(2b) 1.77(4) . . yes
N(1a) N(3b) 1.73(3) . . yes
N(1a) C(5) 1.48(2) . . yes
N(1a) C(7) 1.38(2) . . yes
N(1a) C(8) 1.50(2) . . yes
N(1b) N(3a) 1.68(4) . . yes
N(1b) C(5) 1.52(3) . . yes
N(1b) C(6) 1.58(4) . . yes
N(1b) C(7) 1.34(3) . . yes
N(2a) N(2b) 1.73(5) . . yes
N(2a) C(5) 1.45(2) . . yes
N(2a) C(5) 1.45(2) . 2 yes
N(2a) C(6) 1.46(3) . . yes
N(2b) C(5) 1.45(3) . . yes
N(2b) C(5) 1.45(3) . 2 yes
N(2b) C(8) 1.50(4) . . yes
N(3b) C(7) 1.52(3) . . yes
N(3b) C(7) 1.52(3) . 2 yes
N(3b) C(8) 1.39(5) . . yes
N(3a) C(6) 1.46(3) . . yes
N(3a) C(7) 1.56(2) . . yes
N(3a) C(7) 1.56(2) . 2 yes
C(5) H(5A) 0.93 . . no
C(5) H(5B) 0.93 . . no
C(6) H(6B) 0.94 . . no
C(6) H(6A) 0.94 . . no
C(7) H(7A) 1.01 . . no
C(7) H(7B) 0.92 . . no
C(8) H(8B) 0.97 . . no
C(8) H(8A) 0.97 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(5) 3.52(2) . 7 no
O(1) C(5) 3.52(2) . 8_545 no
O(2) O(8) 2.77(2) . 1_554 no
O(4) C(6) 3.25(3) . 3_656 no
O(5) C(7) 3.46(2) . 5_445 no
O(5) C(7) 3.46(2) . 6_455 no
O(6) O(7) 2.90(1) . 4 no
O(6) N(1a) 2.94(2) . 5_445 no
O(6) N(1a) 2.94(2) . 6_455 no
O(7) C(8) 3.35(2) . 5_455 no
O(7) C(8) 3.39(2) . 7 no
O(7) C(3) 3.40(2) . 7 no
O(7) N(3b) 3.42(4) . 5_455 no
O(7) C(2) 3.43(2) . 7 no
O(7) N(2b) 3.46(4) . 7 no
O(7) N(1a) 3.50(2) . 6_455 no
O(7) N(1a) 3.53(2) . 7 no
C(2) N(3b) 3.42(5) . 3_655 no
C(3) N(2b) 3.56(5) . . no
N(1b) O(8) 3.00(4) . 5 no
N(2a) N(2a) 3.08(5) . 3_656 no
N(2a) C(6) 3.21(4) . 3_656 no
C(5) O(8) 3.51(2) . 5 no
O(8) O(8) 2.75(4) . 3_556 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
U(1) O(1) C(1) O(2) . . . . 180.0000(1) no
U(1) O(1) C(1) C(2) . . . . 0.0000(1) no
U(1) O(3) C(2) C(1) . . . . 0.0000(2) no
U(1) O(3) C(3) C(4) . . . . 0.0000(2) no
U(1) O(5) C(4) O(4) . . . . 180.0000 no
U(1) O(5) C(4) C(3) . . . . 0.0000(1) no
U(1) O(6) U(1) O(1) . . 3 3 180.0000(1) no
U(1) O(6) U(1) O(3) . . 3 3 180.0000(1) no
U(1) O(6) U(1) O(5) . . 3 3 0.0000 no
U(1) O(6) U(1) O(6) . . 3 3 0.0000 no
U(1) O(6) U(1) O(7) . . 3 3 89.8(3) no
U(1) O(6) U(1) O(7) . . 3 4 -89.8(3) no
U(1) O(6) U(1) O(1) . 3 3 3 0.0000(2) no
U(1) O(6) U(1) O(3) . 3 3 3 180.0000(2) no
U(1) O(6) U(1) O(5) . 3 3 3 180.0000(1) no
U(1) O(6) U(1) O(6) . 3 3 . 0.0000 no
U(1) O(6) U(1) O(7) . 3 3 3 -89.4(3) no
U(1) O(6) U(1) O(7) . 3 3 4 89.4(3) no
O(1) U(1) O(3) C(2) . . . . 0.0000(1) no
O(1) U(1) O(3) C(3) . . . . 180.0000 no
O(1) U(1) O(5) C(4) . . . . 0.0000(2) no
O(1) C(1) C(2) O(3) . . . . 0.0000(2) no
O(2) C(1) C(2) O(3) . . . . 180.0000 no
O(3) U(1) O(1) C(1) . . . . 0.0000(1) no
O(3) U(1) O(5) C(4) . . . . 0.0000 no
O(3) C(3) C(4) O(4) . . . . 180.0000(1) no
O(3) C(3) C(4) O(5) . . . . 0.0000(2) no
O(5) U(1) O(1) C(1) . . . . 0.0000(1) no
O(5) U(1) O(3) C(2) . . . . 180.0000(1) no
O(5) U(1) O(3) C(3) . . . . 0.0000 no
O(6) U(1) O(1) C(1) . . . . 180.0000 no
O(6) U(1) O(3) C(2) . . . . 180.0000(4) no
O(6) U(1) O(3) C(3) . . . . 0.0000(3) no
O(6) U(1) O(5) C(4) . . . . 180.0000(2) no
O(6) U(1) O(6) U(1) . . 3 3 0.0000 no
O(6) U(1) O(1) C(1) . 3 3 3 180.0000 no
O(6) U(1) O(6) U(1) . 3 3 . 0.0000 no
O(7) U(1) O(1) C(1) . . . . 90.7(3) no
O(7) U(1) O(3) C(2) . . . . -89.8(3) no
O(7) U(1) O(3) C(3) . . . . 90.2(3) no
O(7) U(1) O(5) C(4) . . . . -90.5(3) no
C(1) C(2) O(3) C(3) . . . . 180.0000(1) no
C(2) O(3) C(3) C(4) . . . . 180.0000(1) no
N(1a) N(1b) N(3a) N(1b) . . . 2 -79(2) no
N(1a) N(1b) N(3a) C(6) . . . . -128(2) no
N(1a) N(1b) N(3a) C(7) . . . . 44(1) no
N(1a) N(1b) N(3a) C(7) . . . 2 -33(2) no
N(1a) N(1b) C(5) N(2a) . . . . 124(1) no
N(1a) N(1b) C(5) N(2b) . . . . 57(2) no
N(1a) N(1b) C(6) N(1b) . . . 2 15(4) no
N(1a) N(1b) C(6) N(2a) . . . . -55(2) no
N(1a) N(1b) C(6) N(3a) . . . . 71(2) no
N(1a) N(1b) C(7) N(3b) . . . . -58(2) no
N(1a) N(1b) C(7) N(3a) . . . . -123(1) no
N(1a) N(2b) N(1a) N(1b) . . 2 2 86(2) no
N(1a) N(2b) N(1a) N(3b) . . 2 . -8(2) no
N(1a) N(2b) N(1a) C(5) . . 2 2 132(2) no
N(1a) N(2b) N(1a) C(7) . . 2 2 38(3) no
N(1a) N(2b) N(1a) C(8) . . 2 . -45(1) no
N(1a) N(2b) N(2a) C(5) . . . . 43(1) no
N(1a) N(2b) N(2a) C(5) . . . 2 -131(2) no
N(1a) N(2b) N(2a) C(6) . . . . -43(1) no
N(1a) N(2b) C(5) N(1b) . . . . -50(1) no
N(1a) N(2b) C(5) N(2a) . . . . -120(1) no
N(1a) N(2b) C(5) N(1b) . . 2 2 -9(3) no
N(1a) N(2b) C(5) N(2a) . . 2 . 60(2) no
N(1a) N(2b) C(8) N(3b) . . . . 58(1) no
N(1a) N(3b) N(1a) N(1b) . . 2 2 -86(2) no
N(1a) N(3b) N(1a) N(2b) . . 2 . 8(2) no
N(1a) N(3b) N(1a) C(5) . . 2 2 -30(3) no
N(1a) N(3b) N(1a) C(7) . . 2 2 -128(2) no
N(1a) N(3b) N(1a) C(8) . . 2 . 47(1) no
N(1a) N(3b) C(7) N(1b) . . . . 56(2) no
N(1a) N(3b) C(7) N(3a) . . . . 117(1) no
N(1a) N(3b) C(7) N(1b) . . 2 2 7(3) no
N(1a) N(3b) C(7) N(3a) . . 2 . -53(2) no
N(1a) N(3b) C(8) N(2b) . . . . -58.6(10) no
N(1a) C(5) N(1b) N(3a) . . . . -76(2) no
N(1a) C(5) N(1b) C(6) . . . . -126(2) no
N(1a) C(5) N(1b) C(7) . . . . -5(2) no
N(1a) C(5) N(2a) N(2b) . . . . -64(2) no
N(1a) C(5) N(2a) C(5) . . . 2 -60(2) no
N(1a) C(5) N(2a) C(6) . . . . 53(2) no
N(1a) C(5) N(2b) N(2a) . . . . 120(1) no
N(1a) C(5) N(2b) C(5) . . . 2 116(2) no
N(1a) C(5) N(2b) C(8) . . . . 1(2) no
N(1a) C(7) N(1b) N(3a) . . . . 123(1) no
N(1a) C(7) N(1b) C(5) . . . . 5(2) no
N(1a) C(7) N(1b) C(6) . . . . 117(2) no
N(1a) C(7) N(3b) C(7) . . . 2 -115(2) no
N(1a) C(7) N(3b) C(8) . . . . -3(2) no
N(1a) C(7) N(3a) N(1b) . . . . -56(1) no
N(1a) C(7) N(3a) N(1b) . . . 2 15(2) no
N(1a) C(7) N(3a) C(6) . . . . -49(2) no
N(1a) C(7) N(3a) C(7) . . . 2 63(2) no
N(1a) C(8) N(1a) N(1b) . . 2 2 -2(3) no
N(1a) C(8) N(1a) N(2b) . . 2 . 63(2) no
N(1a) C(8) N(1a) N(3b) . . 2 . -64(2) no
N(1a) C(8) N(1a) C(5) . . 2 2 61(2) no
N(1a) C(8) N(1a) C(7) . . 2 2 -60(2) no
N(1a) C(8) N(2b) N(2a) . . . . -58(1) no
N(1a) C(8) N(2b) C(5) . . . . -1(2) no
N(1a) C(8) N(2b) C(5) . . . 2 -116(2) no
N(1a) C(8) N(3b) C(7) . . . . 3(1) no
N(1a) C(8) N(3b) C(7) . . . 2 113(2) no
N(1b) N(1a) N(2b) N(2a) . . . . 1(1) no
N(1b) N(1a) N(2b) C(5) . . . . 45(1) no
N(1b) N(1a) N(2b) C(5) . . . 2 -42(3) no
N(1b) N(1a) N(2b) C(8) . . . . -132(2) no
N(1b) N(1a) N(3b) C(7) . . . . -41(1) no
N(1b) N(1a) N(3b) C(7) . . . 2 43(3) no
N(1b) N(1a) N(3b) C(8) . . . . 134(2) no
N(1b) N(1a) C(5) N(2a) . . . . -61(2) no
N(1b) N(1a) C(5) N(2b) . . . . -125(2) no
N(1b) N(1a) C(7) N(3b) . . . . 125(2) no
N(1b) N(1a) C(7) N(3a) . . . . 57(2) no
N(1b) N(1a) C(8) N(2b) . . . . 65(2) no
N(1b) N(1a) C(8) N(3b) . . . . -62(2) no
N(1b) N(3a) N(1b) C(5) . . 2 2 22(3) no
N(1b) N(3a) N(1b) C(6) . . 2 . -49(2) no
N(1b) N(3a) N(1b) C(7) . . 2 2 123(2) no
N(1b) N(3a) C(6) N(2a) . . . . 59(1) no
N(1b) N(3a) C(7) N(3b) . . . . -121(2) no
N(1b) N(3a) C(7) N(3b) . . 2 . 50(2) no
N(1b) C(5) N(1a) N(2b) . . . . 125(2) no
N(1b) C(5) N(1a) N(3b) . . . . 71(2) no
N(1b) C(5) N(1a) C(7) . . . . 5(2) no
N(1b) C(5) N(1a) C(8) . . . . 123(2) no
N(1b) C(5) N(2a) N(2b) . . . . -116(2) no
N(1b) C(5) N(2a) C(5) . . . 2 -112(2) no
N(1b) C(5) N(2a) C(6) . . . . 1(1) no
N(1b) C(5) N(2b) N(2a) . . . . 70(2) no
N(1b) C(5) N(2b) C(5) . . . 2 66(3) no
N(1b) C(5) N(2b) C(8) . . . . -48(3) no
N(1b) C(6) N(1b) N(3a) . . 2 . 56(2) no
N(1b) C(6) N(1b) C(5) . . 2 2 -72(2) no
N(1b) C(6) N(1b) C(7) . . 2 2 49(3) no
N(1b) C(6) N(2a) N(2b) . . . . 55(1) no
N(1b) C(6) N(2a) C(5) . . . . -1(1) no
N(1b) C(6) N(2a) C(5) . . . 2 112(1) no
N(1b) C(6) N(3a) C(7) . . . . -5(1) no
N(1b) C(6) N(3a) C(7) . . . 2 -114(2) no
N(1b) C(7) N(1a) N(2b) . . . . -65(2) no
N(1b) C(7) N(1a) N(3b) . . . . -125(2) no
N(1b) C(7) N(1a) C(5) . . . . -5(2) no
N(1b) C(7) N(1a) C(8) . . . . -122(2) no
N(1b) C(7) N(3b) C(7) . . . 2 -59(3) no
N(1b) C(7) N(3b) C(8) . . . . 52(3) no
N(1b) C(7) N(3a) C(6) . . . . 6(2) no
N(1b) C(7) N(3a) C(7) . . . 2 119(2) no
N(2a) N(2b) N(1a) N(3b) . . . . 96(1) no
N(2a) N(2b) N(1a) C(5) . . . . -43(1) no
N(2a) N(2b) N(1a) C(7) . . . . 49(2) no
N(2a) N(2b) N(1a) C(8) . . . . 134(2) no
N(2a) N(2b) N(1a) N(3b) . . 2 . -96(1) no
N(2a) N(2b) N(1a) C(5) . . 2 2 43(1) no
N(2a) N(2b) N(1a) C(7) . . 2 2 -49(2) no
N(2a) N(2b) N(1a) C(8) . . 2 . -134(2) no
N(2a) N(2b) C(8) N(3b) . . . . 0.0000(1) no
N(2a) C(5) N(1a) N(2b) . . . . 63(2) no
N(2a) C(5) N(1a) N(3b) . . . . 10(3) no
N(2a) C(5) N(1a) C(7) . . . . -56(2) no
N(2a) C(5) N(1a) C(8) . . . . 62(1) no
N(2a) C(5) N(1b) N(3a) . . . . 48(2) no
N(2a) C(5) N(1b) C(6) . . . . -1(1) no
N(2a) C(5) N(1b) C(7) . . . . 119(2) no
N(2a) C(5) N(2b) C(5) . . . 2 -3(2) no
N(2a) C(5) N(2b) C(8) . . . . -118(2) no
N(2a) C(5) N(1a) N(2b) . 2 2 . -63(2) no
N(2a) C(5) N(1a) N(3b) . 2 2 . -10(3) no
N(2a) C(5) N(1a) C(7) . 2 2 2 56(2) no
N(2a) C(5) N(1a) C(8) . 2 2 . -62(1) no
N(2a) C(5) N(1b) N(3a) . 2 2 . -48(2) no
N(2a) C(5) N(1b) C(6) . 2 2 . 1(1) no
N(2a) C(5) N(1b) C(7) . 2 2 2 -119(2) no
N(2a) C(5) N(2b) C(5) . 2 . . 3(2) no
N(2a) C(5) N(2b) C(8) . 2 . . 118(2) no
N(2a) C(6) N(1b) N(3a) . . . . -127(1) no
N(2a) C(6) N(1b) C(5) . . . . 1(1) no
N(2a) C(6) N(1b) C(7) . . . . -120(2) no
N(2a) C(6) N(1b) N(3a) . . 2 . 127(1) no
N(2a) C(6) N(1b) C(5) . . 2 2 -1(1) no
N(2a) C(6) N(1b) C(7) . . 2 2 120(2) no
N(2a) C(6) N(3a) C(7) . . . . 54(1) no
N(2a) C(6) N(3a) C(7) . . . 2 -54(1) no
N(2b) N(1a) N(1b) N(3a) . . . . 86(1) no
N(2b) N(1a) N(1b) C(5) . . . . -40(1) no
N(2b) N(1a) N(1b) C(6) . . . . 36(3) no
N(2b) N(1a) N(1b) C(7) . . . . 133(2) no
N(2b) N(1a) N(3b) C(7) . . . . -136(2) no
N(2b) N(1a) N(3b) C(7) . . . 2 -51(3) no
N(2b) N(1a) N(3b) C(8) . . . . 39(1) no
N(2b) N(1a) C(7) N(3b) . . . . 60(2) no
N(2b) N(1a) C(7) N(3a) . . . . -7(2) no
N(2b) N(1a) C(8) N(3b) . . . . -127(2) no
N(2b) N(1a) N(1b) N(3a) . 2 2 . -86(1) no
N(2b) N(1a) N(1b) C(5) . 2 2 2 40(1) no
N(2b) N(1a) N(1b) C(6) . 2 2 . -36(3) no
N(2b) N(1a) N(1b) C(7) . 2 2 2 -133(2) no
N(2b) N(1a) N(3b) C(7) . 2 . . 51(3) no
N(2b) N(1a) N(3b) C(7) . 2 . 2 136(2) no
N(2b) N(1a) N(3b) C(8) . 2 . . -39(1) no
N(2b) N(1a) C(7) N(3b) . 2 2 . -60(2) no
N(2b) N(1a) C(7) N(3a) . 2 2 . 7(2) no
N(2b) N(1a) C(8) N(3b) . 2 . . 127(2) no
N(2b) N(2a) C(6) N(3a) . . . . 0.0000 no
N(2b) C(5) N(1a) N(3b) . . . . -53(2) no
N(2b) C(5) N(1a) C(7) . . . . -119(2) no
N(2b) C(5) N(1a) C(8) . . . . -1(2) no
N(2b) C(5) N(1b) N(3a) . . . . -18(3) no
N(2b) C(5) N(1b) C(6) . . . . -68(2) no
N(2b) C(5) N(1b) C(7) . . . . 52(3) no
N(2b) C(5) N(2a) C(5) . . . 2 3(2) no
N(2b) C(5) N(2a) C(6) . . . . 118(2) no
N(2b) C(5) N(1a) N(3b) . 2 2 . 53(2) no
N(2b) C(5) N(1a) C(7) . 2 2 2 119(2) no
N(2b) C(5) N(1a) C(8) . 2 2 . 1(2) no
N(2b) C(5) N(1b) N(3a) . 2 2 . 18(3) no
N(2b) C(5) N(1b) C(6) . 2 2 . 68(2) no
N(2b) C(5) N(1b) C(7) . 2 2 2 -52(3) no
N(2b) C(5) N(2a) C(5) . 2 . . -3(2) no
N(2b) C(5) N(2a) C(6) . 2 . . -118(2) no
N(2b) C(8) N(1a) N(3b) . . . . 127(2) no
N(2b) C(8) N(1a) C(5) . . . . 1(1) no
N(2b) C(8) N(1a) C(7) . . . . 124(2) no
N(2b) C(8) N(1a) N(3b) . . 2 . -127(2) no
N(2b) C(8) N(1a) C(5) . . 2 2 -1(1) no
N(2b) C(8) N(1a) C(7) . . 2 2 -124(2) no
N(2b) C(8) N(3b) C(7) . . . . -55(1) no
N(2b) C(8) N(3b) C(7) . . . 2 55(1) no
N(3b) N(1a) N(1b) N(3a) . . . . -3(2) no
