#------------------------------------------------------------------------------
#$Date: 2015-06-07 01:09:23 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138539 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220261.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_7220261
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Solvent effects in solvo-hydrothermal synthesis of uranyl ion complexes
 with 1,3-adamantanediacetate
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4006
_journal_paper_doi               10.1039/C5CE00401B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C19 H27 N O7 U'
_chemical_formula_weight         619.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.114(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9941(6)
_cell_length_b                   12.8275(7)
_cell_length_c                   13.8161(7)
_cell_measurement_reflns_used    73806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.08
_cell_volume                     2042.15(19)
_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 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and seven ω scans with 2° steps (517 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  0.0498
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.084
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.988
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6227
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4581
_reflns_number_total             6227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00401b1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7220260--7220264.cif.'
_cod_database_code               7220261
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.10365(2) 0.68810(2) 0.52128(2) 0.02727(5) Uani 1 1 d . . . . .
O1 O 0.17385(19) 0.69439(17) 0.65189(16) 0.0370(6) Uani 1 1 d . . . . .
O2 O 0.0313(2) 0.68106(17) 0.39116(16) 0.0352(5) Uani 1 1 d . . . . .
O3 O 0.2208(2) 0.83112(18) 0.48372(18) 0.0389(6) Uani 1 1 d . . . . .
O4 O 0.28777(19) 0.67299(18) 0.47668(19) 0.0387(6) Uani 1 1 d . . . . .
O5 O 0.85663(18) 0.48831(18) 0.47118(16) 0.0342(5) Uani 1 1 d . . . . .
O6 O 0.93061(17) 0.63127(18) 0.55465(15) 0.0332(5) Uani 1 1 d . . . . .
O7 O 0.00692(19) 0.84474(18) 0.53824(16) 0.0348(5) Uani 1 1 d . . . . .
C1 C 0.4589(2) 0.7465(2) 0.3713(2) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.5504(2) 0.7030(2) 0.4642(2) 0.0246(6) Uani 1 1 d . . . . .
H2A H 0.5873 0.7615 0.5081 0.030 Uiso 1 1 calc R U . . .
H2B H 0.5116 0.6578 0.5031 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6442(2) 0.6399(3) 0.4339(2) 0.0238(6) Uani 1 1 d . . . . .
C4 C 0.5839(2) 0.5490(2) 0.3656(2) 0.0292(7) Uani 1 1 d . . . . .
H4A H 0.6426 0.5070 0.3448 0.035 Uiso 1 1 calc R U . . .
H4B H 0.5443 0.5032 0.4033 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4948(3) 0.5927(3) 0.2717(2) 0.0315(7) Uani 1 1 d . . . . .
H5 H 0.4566 0.5336 0.2278 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4025(3) 0.6557(3) 0.3035(2) 0.0303(7) Uani 1 1 d . . . . .
H6A H 0.3448 0.6829 0.2430 0.036 Uiso 1 1 calc R U . . .
H6B H 0.3616 0.6100 0.3402 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5227(3) 0.8155(2) 0.3131(2) 0.0322(7) Uani 1 1 d . . . . .
H7A H 0.4661 0.8449 0.2531 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5603 0.8743 0.3565 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6150(3) 0.7532(3) 0.2800(2) 0.0350(8) Uani 1 1 d . . . . .
H8 H 0.6546 0.7994 0.2414 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7041(3) 0.7100(2) 0.3734(2) 0.0279(7) Uani 1 1 d . . . . .
H9A H 0.7435 0.7684 0.4163 0.033 Uiso 1 1 calc R U . . .
H9B H 0.7637 0.6693 0.3525 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5559(3) 0.6618(3) 0.2132(2) 0.0398(9) Uani 1 1 d . . . . .
H10A H 0.4989 0.6889 0.1522 0.048 Uiso 1 1 calc R U . . .
H10B H 0.6147 0.6207 0.1917 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3702(3) 0.8157(2) 0.4018(3) 0.0329(7) Uani 1 1 d . . . . .
H11A H 0.4137 0.8731 0.4436 0.039 Uiso 1 1 calc R U . . .
H11B H 0.3205 0.8478 0.3395 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2907(3) 0.7692(3) 0.4582(2) 0.0322(7) Uani 1 1 d . . . . .
C13 C 0.7302(2) 0.5986(2) 0.5313(2) 0.0272(7) Uani 1 1 d . . . . .
H13A H 0.7402 0.6524 0.5845 0.033 Uiso 1 1 calc R U . . .
H13B H 0.6963 0.5361 0.5542 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8478(2) 0.5706(3) 0.5193(2) 0.0277(7) Uani 1 1 d . . . . .
N1A N -0.0549(4) 0.9525(4) 0.6423(3) 0.0373(13) Uani 0.650(6) 1 d D . P A 1
C15A C 0.0258(6) 0.9179(6) 0.6016(5) 0.0297(16) Uani 0.650(6) 1 d D . P A 1
C16A C 0.1339(14) 0.9791(11) 0.6376(16) 0.046(3) Uani 0.650(6) 1 d . . P A 1
H16A H 0.1572 1.0116 0.5836 0.055 Uiso 0.650(6) 1 d R U P A 1
H16B H 0.1960 0.9355 0.6752 0.055 Uiso 0.650(6) 1 d R U P A 1
C17A C 0.1063(5) 1.0599(6) 0.7073(5) 0.074(2) Uani 0.650(6) 1 d D . P A 1
H17A H 0.1139 1.1283 0.6815 0.088 Uiso 0.650(6) 1 d R U P A 1
H17B H 0.1587 1.0548 0.7738 0.088 Uiso 0.650(6) 1 d R U P A 1
C18A C -0.0170(9) 1.0409(15) 0.7144(14) 0.049(4) Uani 0.650(6) 1 d D . P A 1
H18A H -0.0191 1.0243 0.7817 0.059 Uiso 0.650(6) 1 d R U P A 1
H18B H -0.0637 1.1018 0.6915 0.059 Uiso 0.650(6) 1 d R U P A 1
C19A C -0.1675(6) 0.9085(7) 0.6274(7) 0.049(2) Uani 0.650(6) 1 d . . P A 1
H19A H -0.1765 0.8512 0.5809 0.074 Uiso 0.650(6) 1 d R U P A 1
H19B H -0.1801 0.8844 0.6894 0.074 Uiso 0.650(6) 1 d R U P A 1
H19C H -0.2230 0.9619 0.5988 0.074 Uiso 0.650(6) 1 d R U P A 1
N1B N 0.0443(7) 0.9793(7) 0.6514(6) 0.035(2) Uani 0.350(6) 1 d D . P A 2
C15B C -0.0174(9) 0.8950(9) 0.6056(10) 0.028(3) Uani 0.350(6) 1 d D . P A 2
C16B C -0.1181(11) 0.8781(12) 0.6479(10) 0.039(3) Uani 0.350(6) 1 d . . P A 2
H16C H -0.1880 0.8720 0.5936 0.046 Uiso 0.350(6) 1 d R U P A 2
H16D H -0.1089 0.8167 0.6893 0.046 Uiso 0.350(6) 1 d R U P A 2
C17B C -0.1244(9) 0.9773(9) 0.7088(8) 0.052(3) Uani 0.350(6) 1 d D . P A 2
H17C H -0.1803 1.0267 0.6716 0.062 Uiso 0.350(6) 1 d R U P A 2
H17D H -0.1417 0.9613 0.7710 0.062 Uiso 0.350(6) 1 d R U P A 2
C18B C -0.0062(17) 1.025(3) 0.717(3) 0.048(8) Uani 0.350(6) 1 d D U P A 2
H18C H 0.0392 1.0039 0.7834 0.057 Uiso 0.350(6) 1 d R U P A 2
H18D H -0.0082 1.0998 0.7153 0.057 Uiso 0.350(6) 1 d R U P A 2
C19B C 0.154(3) 1.009(2) 0.643(3) 0.046(6) Uani 0.350(6) 1 d . . P A 2
H19D H 0.1618 0.9666 0.5881 0.069 Uiso 0.350(6) 1 d R U P A 2
H19E H 0.1524 1.0814 0.6248 0.069 Uiso 0.350(6) 1 d R U P A 2
H19F H 0.2186 0.9966 0.7012 0.069 Uiso 0.350(6) 1 d R U P A 2
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'
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 179.04(9) . .
O2 U1 O5 91.87(9) . 3_666
O1 U1 O5 87.98(9) . 3_666
O2 U1 O6 88.45(9) . 1_455
O1 U1 O6 90.58(9) . 1_455
O5 U1 O6 82.54(8) 3_666 1_455
O2 U1 O7 91.63(9) . .
O1 U1 O7 88.16(9) . .
O5 U1 O7 158.32(8) 3_666 .
O6 U1 O7 76.18(8) 1_455 .
O2 U1 O3 88.35(9) . .
O1 U1 O3 92.49(9) . .
O5 U1 O3 128.30(7) 3_666 .
O6 U1 O3 149.09(8) 1_455 .
O7 U1 O3 73.19(8) . .
O2 U1 O4 87.85(9) . .
O1 U1 O4 93.04(10) . .
O5 U1 O4 75.27(7) 3_666 .
O6 U1 O4 157.36(8) 1_455 .
O7 U1 O4 126.25(8) . .
O3 U1 O4 53.06(7) . .
C12 O3 U1 93.0(2) . .
C12 O4 U1 92.93(18) . .
C14 O5 U1 147.0(2) . 3_666
C14 O6 U1 139.62(19) . 1_655
C15B O7 U1 138.2(7) . .
C15A O7 U1 134.7(3) . .
C6 C1 C11 112.8(2) . .
C6 C1 C7 108.6(2) . .
C11 C1 C7 107.1(3) . .
C6 C1 C2 109.0(3) . .
C11 C1 C2 111.7(2) . .
C7 C1 C2 107.5(2) . .
C3 C2 C1 111.7(2) . .
C3 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C9 C3 C2 109.2(2) . .
C9 C3 C13 112.0(2) . .
C2 C3 C13 107.8(2) . .
C9 C3 C4 108.6(2) . .
C2 C3 C4 108.0(2) . .
C13 C3 C4 111.1(3) . .
C5 C4 C3 109.7(3) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C10 C5 C6 109.8(3) . .
C10 C5 C4 109.6(3) . .
C6 C5 C4 109.8(2) . .
C10 C5 H5 109.2 . .
C6 C5 H5 109.2 . .
C4 C5 H5 109.2 . .
C1 C6 C5 110.3(2) . .
C1 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
C1 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C8 C7 C1 111.2(3) . .
C8 C7 H7A 109.4 . .
C1 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C1 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C9 C8 C7 109.2(2) . .
C9 C8 C10 109.1(3) . .
C7 C8 C10 109.0(3) . .
C9 C8 H8 109.9 . .
C7 C8 H8 109.9 . .
C10 C8 H8 109.9 . .
C8 C9 C3 110.4(2) . .
C8 C9 H9A 109.6 . .
C3 C9 H9A 109.6 . .
C8 C9 H9B 109.6 . .
C3 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C5 C10 C8 109.7(2) . .
C5 C10 H10A 109.7 . .
C8 C10 H10A 109.7 . .
C5 C10 H10B 109.7 . .
C8 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C12 C11 C1 119.9(3) . .
C12 C11 H11A 107.4 . .
C1 C11 H11A 107.4 . .
C12 C11 H11B 107.4 . .
C1 C11 H11B 107.4 . .
H11A C11 H11B 106.9 . .
O4 C12 O3 119.7(3) . .
O4 C12 C11 123.2(3) . .
O3 C12 C11 117.0(3) . .
C14 C13 C3 113.8(2) . .
C14 C13 H13A 108.8 . .
C3 C13 H13A 108.8 . .
C14 C13 H13B 108.8 . .
C3 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
O6 C14 O5 123.4(3) . .
O6 C14 C13 118.4(3) . .
O5 C14 C13 118.2(3) . .
C15A N1A C19A 125.5(6) . .
C15A N1A C18A 114.5(6) . .
C19A N1A C18A 119.8(6) . .
O7 C15A N1A 122.2(6) . .
O7 C15A C16A 126.9(9) . .
N1A C15A C16A 110.8(10) . .
C15A C16A C17A 104.6(12) . .
C15A C16A H16A 112.7 . .
C17A C16A H16A 111.0 . .
C15A C16A H16B 110.4 . .
C17A C16A H16B 109.1 . .
H16A C16A H16B 108.9 . .
C16A C17A C18A 108.6(9) . .
C16A C17A H17A 109.2 . .
C18A C17A H17A 111.2 . .
C16A C17A H17B 111.3 . .
C18A C17A H17B 108.4 . .
H17A C17A H17B 108.2 . .
N1A C18A C17A 101.4(9) . .
N1A C18A H18A 113.0 . .
C17A C18A H18A 112.6 . .
N1A C18A H18B 110.7 . .
C17A C18A H18B 109.6 . .
H18A C18A H18B 109.2 . .
N1A C19A H19A 109.0 . .
N1A C19A H19B 112.0 . .
H19A C19A H19B 109.4 . .
N1A C19A H19C 107.3 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C18B N1B C15B 111.6(11) . .
C18B N1B C19B 122.6(18) . .
C15B N1B C19B 125.3(16) . .
O7 C15B N1B 123.7(10) . .
O7 C15B C16B 127.3(10) . .
N1B C15B C16B 109.0(10) . .
C15B C16B C17B 105.2(11) . .
C15B C16B H16C 109.3 . .
C17B C16B H16C 109.3 . .
C15B C16B H16D 112.3 . .
C17B C16B H16D 111.5 . .
H16C C16B H16D 109.2 . .
C18B C17B C16B 100.9(15) . .
C18B C17B H17C 105.9 . .
C16B C17B H17C 112.7 . .
C18B C17B H17D 116.4 . .
C16B C17B H17D 111.7 . .
H17C C17B H17D 109.1 . .
N1B C18B C17B 111(2) . .
N1B C18B H18C 106.0 . .
C17B C18B H18C 103.4 . .
N1B C18B H18D 115.0 . .
C17B C18B H18D 112.6 . .
H18C C18B H18D 108.1 . .
N1B C19B H19D 102.1 . .
N1B C19B H19E 109.4 . .
H19D C19B H19E 109.5 . .
N1B C19B H19F 116.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 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 1.768(2) .
U1 O1 1.769(2) .
U1 O5 2.309(2) 3_666
U1 O6 2.363(2) 1_455
U1 O7 2.364(2) .
U1 O3 2.452(2) .
U1 O4 2.459(2) .
O3 C12 1.274(4) .
O4 C12 1.263(4) .
O5 C14 1.268(4) .
O5 U1 2.309(2) 3_666
O6 C14 1.249(4) .
O6 U1 2.363(2) 1_655
O7 C15B 1.231(12) .
O7 C15A 1.260(7) .
C1 C6 1.529(4) .
C1 C11 1.532(4) .
C1 C7 1.536(4) .
C1 C2 1.543(4) .
C2 C3 1.535(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C9 1.535(4) .
C3 C13 1.544(4) .
C3 C4 1.547(4) .
C4 C5 1.540(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.518(4) .
C5 C6 1.530(4) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.535(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.534(4) .
C8 C10 1.538(5) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.512(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 C14 1.509(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
N1A C15A 1.324(6) .
N1A C19A 1.426(8) .
N1A C18A 1.495(16) .
C15A C16A 1.478(14) .
C16A C17A 1.51(2) .
C16A H16A 0.9612 .
C17A C18A 1.528(8) .
C17A H17A 0.9619 .
C17A H17B 0.9603 .
C18A H18A 0.9612 .
C18A H18B 0.9614 .
C19A H19A 0.9617 .
C19A H19B 0.9609 .
C19A H19C 0.9610 .
N1B C18B 1.36(3) .
N1B C15B 1.363(9) .
N1B C19B 1.40(3) .
C15B C16B 1.497(16) .
C16B C17B 1.538(17) .
C16B H16C 0.9601 .
C16B H16D 0.9619 .
C17B C18B 1.518(10) .
C17B H17C 0.9609 .
C17B H17D 0.9610 .
C18B H18C 0.9610 .
C18B H18D 0.9621 .
C19B H19D 0.9613 .
C19B H19E 0.9622 .
C19B H19F 0.9603 .
