#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132729.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_7132729
loop_
_publ_author_name
'Li, Kai'
'Rajeshkumar, Thayalan'
'Zhao, Yue'
'Wang, Tianwei'
'Maron, Laurent'
'Zhu, Congqing'
_publ_section_title
;
 Temperature induced single-crystal to single-crystal transformation of
 uranium azide complexes.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2966
_journal_page_last               2969
_journal_paper_doi               10.1039/d4cc00546e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H48 N10 P2 U'
_chemical_formula_sum            'C20 H48 N10 P2 U'
_chemical_formula_weight         728.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9421(16)
_cell_length_b                   10.2665(7)
_cell_length_c                   25.3542(19)
_cell_measurement_reflns_used    8507
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.21
_cell_volume                     6054.3(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42756
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.984
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.494
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0217
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.4637.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13827
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²+55.3711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9207
_reflns_number_total             13827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00546e2.cif
_cod_data_source_block           lk2023122510_0m
_cod_depositor_comments
;
Adding full bibliography for 7132717--7132729.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H96 N20 P4 U2'
_cod_original_formula_weight         1457.30
_cod_original_formula_moiety         '2(C20 H48 N10 P2 U)'
_cod_original_formula_units_Z            4
_cod_database_code               7132729
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.474
_shelx_estimated_absorpt_t_min   0.438
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9641(7)
 0.0359(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C15(H15), C18(H18), C25(H25), C28(H28), C35(H35), C38(H38)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B), C23(H23A,H23B),
 C24(H24A,H24B), C33(H33A,H33B), C34(H34A,H34B)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.63219(2) 0.24511(4) 0.64410(2) 0.03387(11) Uani 1 1 d . . . . .
P1 P 0.56726(13) 0.0651(3) 0.69455(13) 0.0407(7) Uani 1 1 d . . . . .
N1 N 0.5796(4) 0.4772(9) 0.6636(4) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.5210(5) 0.4890(12) 0.6208(6) 0.056(3) Uani 1 1 d . . . . .
H1A H 0.523384 0.503057 0.583468 0.084 Uiso 1 1 calc R U . . .
H1B H 0.501322 0.563024 0.630263 0.084 Uiso 1 1 calc R U . . .
H1C H 0.499422 0.408934 0.620213 0.084 Uiso 1 1 calc R U . . .
C2 C 0.6091(6) 0.5973(10) 0.6639(6) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.647216 0.594783 0.693838 0.079 Uiso 1 1 calc R U . . .
H2B H 0.586950 0.669896 0.670872 0.079 Uiso 1 1 calc R U . . .
H2C H 0.613169 0.609429 0.627215 0.079 Uiso 1 1 calc R U . . .
N2 N 0.5761(4) 0.2276(9) 0.6969(4) 0.042(2) Uani 1 1 d . . . . .
P2 P 0.69169(14) 0.4253(3) 0.59075(13) 0.0410(7) Uani 1 1 d . . . . .
N3 N 0.6470(4) 0.0212(8) 0.5872(4) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.5766(6) 0.4515(12) 0.7200(6) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.553454 0.520651 0.728713 0.067 Uiso 1 1 calc R U . . .
H3B H 0.615930 0.455804 0.748837 0.067 Uiso 1 1 calc R U . . .
N4 N 0.6911(4) 0.2639(9) 0.5950(4) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.5507(6) 0.3206(12) 0.7240(6) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.559470 0.296597 0.764036 0.061 Uiso 1 1 calc R U . . .
H4B H 0.508421 0.323049 0.704480 0.061 Uiso 1 1 calc R U . . .
N5 N 0.7012(4) 0.3815(9) 0.7231(4) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.4883(5) 0.0216(12) 0.6647(6) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.472761 0.025703 0.695914 0.058 Uiso 1 1 calc R U . . .
N6 N 0.750000 0.3788(11) 0.750000 0.032(3) Uani 1 2 d S T P . .
C6 C 0.4548(7) 0.1147(16) 0.6190(7) 0.082(5) Uani 1 1 d . . . . .
H6A H 0.447684 0.195236 0.636175 0.123 Uiso 1 1 calc R U . . .
H6B H 0.417978 0.075033 0.596087 0.123 Uiso 1 1 calc R U . . .
H6C H 0.476800 0.134648 0.594859 0.123 Uiso 1 1 calc R U . . .
N7 N 0.7089(4) 0.0987(9) 0.7095(4) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.4816(7) -0.1152(16) 0.6423(10) 0.115(8) Uani 1 1 d . . . . .
H7A H 0.495548 -0.120135 0.610795 0.173 Uiso 1 1 calc R U . . .
H7B H 0.440965 -0.140095 0.628974 0.173 Uiso 1 1 calc R U . . .
H7C H 0.504012 -0.174627 0.672427 0.173 Uiso 1 1 calc R U . . .
N8 N 0.750000 0.1033(11) 0.750000 0.036(3) Uani 1 2 d S T P . .
C8 C 0.5864(6) 0.0100(13) 0.7694(5) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.554948 0.038193 0.782612 0.067 Uiso 1 1 calc R U . . .
C9 C 0.6422(7) 0.074(2) 0.8075(6) 0.106(7) Uani 1 1 d . . . . .
H9A H 0.672329 0.059176 0.791936 0.160 Uiso 1 1 calc R U . . .
H9B H 0.653965 0.036593 0.845551 0.160 Uiso 1 1 calc R U . . .
H9C H 0.636026 0.168082 0.809540 0.160 Uiso 1 1 calc R U . . .
N9 N 0.5530(4) 0.2509(10) 0.5630(4) 0.047(2) Uani 1 1 d . . . . .
N10 N 0.5110(5) 0.2671(9) 0.5199(4) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.5914(10) -0.1335(17) 0.7747(8) 0.121(8) Uani 1 1 d . . . . .
H10A H 0.556052 -0.173826 0.748883 0.181 Uiso 1 1 calc R U . . .
H10B H 0.597392 -0.158966 0.813665 0.181 Uiso 1 1 calc R U . . .
H10C H 0.624121 -0.162783 0.765020 0.181 Uiso 1 1 calc R U . . .
N11 N 0.4724(7) 0.2834(15) 0.4802(6) 0.108(6) Uani 1 1 d . . . . .
C11 C 0.6441(6) -0.1076(11) 0.6146(5) 0.057(4) Uani 1 1 d . . . . .
H11A H 0.678105 -0.117447 0.649170 0.085 Uiso 1 1 calc R U . . .
H11B H 0.643013 -0.178492 0.588365 0.085 Uiso 1 1 calc R U . . .
H11C H 0.609372 -0.110534 0.624103 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6069(6) 0.0168(12) 0.5286(5) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.568483 -0.005966 0.527795 0.083 Uiso 1 1 calc R U . . .
H12B H 0.619822 -0.048777 0.507752 0.083 Uiso 1 1 calc R U . . .
H12C H 0.605658 0.102368 0.511056 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7059(6) 0.0347(11) 0.5874(6) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.712381 -0.032438 0.562335 0.060 Uiso 1 1 calc R U . . .
H13B H 0.733634 0.018978 0.626182 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7171(6) 0.1694(12) 0.5677(6) 0.054(3) Uani 1 1 d . . . . .
H14A H 0.758937 0.185204 0.579119 0.064 Uiso 1 1 calc R U . . .
H14B H 0.699300 0.176412 0.525989 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6753(5) 0.4674(11) 0.5159(5) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.706254 0.428793 0.504387 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6193(6) 0.4091(14) 0.4786(5) 0.059(4) Uani 1 1 d . . . . .
H16A H 0.618427 0.316569 0.487750 0.089 Uiso 1 1 calc R U . . .
H16B H 0.615486 0.418107 0.438891 0.089 Uiso 1 1 calc R U . . .
H16C H 0.587506 0.454432 0.484708 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6758(6) 0.6173(13) 0.5067(6) 0.067(4) Uani 1 1 d . . . . .
H17A H 0.649108 0.659283 0.521799 0.101 Uiso 1 1 calc R U . . .
H17B H 0.663911 0.635847 0.466152 0.101 Uiso 1 1 calc R U . . .
H17C H 0.714699 0.651005 0.526332 0.101 Uiso 1 1 calc R U . . .
C18 C 0.7671(5) 0.4792(12) 0.6300(6) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.781953 0.418746 0.663048 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8100(5) 0.4678(15) 0.5994(6) 0.067(4) Uani 1 1 d . . . . .
H19A H 0.803920 0.385139 0.578696 0.100 Uiso 1 1 calc R U . . .
H19B H 0.849361 0.470727 0.627169 0.100 Uiso 1 1 calc R U . . .
H19C H 0.804206 0.540294 0.572728 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7708(6) 0.6143(13) 0.6556(6) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.755928 0.678741 0.625315 0.097 Uiso 1 1 calc R U . . .
H20B H 0.810931 0.634371 0.678250 0.097 Uiso 1 1 calc R U . . .
H20C H 0.747788 0.616802 0.679862 0.097 Uiso 1 1 calc R U . . .
U2 U 0.85508(2) 0.21160(4) 0.36814(2) 0.03305(11) Uani 1 1 d . . . . .
P3 P 0.79852(13) 0.0335(3) 0.42852(13) 0.0392(7) Uani 1 1 d . . . . .
P4 P 0.91201(13) 0.3891(3) 0.31189(13) 0.0384(7) Uani 1 1 d . . . . .
N12 N 0.8370(4) 0.4433(8) 0.4207(4) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.7996(4) 0.1939(8) 0.4222(4) 0.040(2) Uani 1 1 d . . . . .
N14 N 0.9117(4) -0.0123(9) 0.3536(4) 0.046(2) Uani 1 1 d . . . . .
N15 N 0.9074(4) 0.2270(8) 0.3119(4) 0.035(2) Uani 1 1 d . . . . .
N16 N 0.7760(4) 0.3477(9) 0.2985(4) 0.047(2) Uani 1 1 d . . . . .
N17 N 0.750000 0.3453(11) 0.250000 0.032(3) Uani 1 2 d S T P . .
N18 N 0.7891(4) 0.0666(9) 0.2930(4) 0.046(2) Uani 1 1 d . U . . .
N19 N 0.750000 0.0671(11) 0.250000 0.035(3) Uani 1 2 d S T P . .
N20 N 0.9382(4) 0.2194(9) 0.4482(4) 0.045(2) Uani 1 1 d . . . . .
C21 C 0.8361(6) 0.5655(10) 0.3896(6) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.810923 0.554708 0.349924 0.082 Uiso 1 1 calc R U . . .
H21B H 0.875107 0.586255 0.391542 0.082 Uiso 1 1 calc R U . . .
H21C H 0.821563 0.636491 0.406544 0.082 Uiso 1 1 calc R U . . .
N21 N 0.9816(6) 0.2515(10) 0.4852(5) 0.061(3) Uani 1 1 d . . . . .
C22 C 0.8801(6) 0.4580(12) 0.4776(5) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.917348 0.479438 0.474968 0.083 Uiso 1 1 calc R U . . .
H22B H 0.883382 0.376246 0.498498 0.083 Uiso 1 1 calc R U . . .
H22C H 0.868476 0.528064 0.497434 0.083 Uiso 1 1 calc R U . . .
N22 N 1.0210(6) 0.2833(14) 0.5208(6) 0.101(6) Uani 1 1 d . . . . .
C23 C 0.7805(5) 0.4206(12) 0.4246(5) 0.049(3) Uani 1 1 d . . . . .
H23A H 0.750546 0.425305 0.386296 0.059 Uiso 1 1 calc R U . . .
H23B H 0.772539 0.490193 0.447840 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7769(6) 0.2915(11) 0.4502(6) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.799571 0.292625 0.491247 0.057 Uiso 1 1 calc R U . . .
H24B H 0.736396 0.271158 0.444709 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7213(5) -0.0204(11) 0.4029(6) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.708216 -0.023049 0.435780 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6828(5) 0.0729(15) 0.3586(6) 0.069(4) Uani 1 1 d . . . . .
H26A H 0.698002 0.084387 0.328297 0.103 Uiso 1 1 calc R U . . .
H26B H 0.681735 0.157319 0.376269 0.103 Uiso 1 1 calc R U . . .
H26C H 0.643794 0.036976 0.342841 0.103 Uiso 1 1 calc R U . . .
C27 C 0.7149(7) -0.1558(15) 0.3768(8) 0.094(6) Uani 1 1 d . . . . .
H27A H 0.736498 -0.218699 0.405716 0.141 Uiso 1 1 calc R U . . .
H27B H 0.729813 -0.155545 0.345961 0.141 Uiso 1 1 calc R U . . .
H27C H 0.674142 -0.180232 0.361903 0.141 Uiso 1 1 calc R U . . .
C28 C 0.8221(6) -0.0026(11) 0.5049(5) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.794965 0.042081 0.519948 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8201(8) -0.1499(14) 0.5164(7) 0.084(5) Uani 1 1 d . . . . .
H29A H 0.843104 -0.197152 0.498447 0.126 Uiso 1 1 calc R U . . .
H29B H 0.780246 -0.180382 0.500872 0.126 Uiso 1 1 calc R U . . .
H29C H 0.835847 -0.165524 0.557315 0.126 Uiso 1 1 calc R U . . .
C30 C 0.8810(6) 0.0508(17) 0.5356(6) 0.073(5) Uani 1 1 d . . . . .
H30A H 0.880235 0.145929 0.531999 0.110 Uiso 1 1 calc R U . . .
H30B H 0.907895 0.014544 0.519247 0.110 Uiso 1 1 calc R U . . .
H30C H 0.893567 0.027043 0.575684 0.110 Uiso 1 1 calc R U . . .
C31 C 0.9712(5) -0.0185(13) 0.3949(6) 0.059(4) Uani 1 1 d . . . . .
H31A H 0.970534 -0.025112 0.433192 0.088 Uiso 1 1 calc R U . . .
H31B H 0.991971 0.060464 0.391852 0.088 Uiso 1 1 calc R U . . .
H31C H 0.990563 -0.095006 0.386964 0.088 Uiso 1 1 calc R U . . .
C32 C 0.8842(6) -0.1404(12) 0.3578(6) 0.056(3) Uani 1 1 d . . . . .
H32A H 0.902696 -0.210585 0.344482 0.083 Uiso 1 1 calc R U . . .
H32B H 0.843152 -0.137514 0.334500 0.083 Uiso 1 1 calc R U . . .
H32C H 0.888742 -0.156587 0.397335 0.083 Uiso 1 1 calc R U . . .
C33 C 0.9121(5) -0.0042(11) 0.2964(5) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.872885 -0.019237 0.268616 0.055 Uiso 1 1 calc R U . . .
H33B H 0.937720 -0.072356 0.290869 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9336(6) 0.1319(11) 0.2865(6) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.976044 0.136586 0.304117 0.061 Uiso 1 1 calc R U . . .
H34B H 0.922371 0.148959 0.245448 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8740(5) 0.4416(12) 0.2369(5) 0.044(3) Uani 1 1 d . . . . .
H35 H 0.841703 0.378727 0.220220 0.053 Uiso 1 1 calc R U . . .
C36 C 0.9093(6) 0.4379(15) 0.1991(5) 0.063(4) Uani 1 1 d . . . . .
H36A H 0.925586 0.350664 0.200255 0.095 Uiso 1 1 calc R U . . .
H36B H 0.940478 0.501869 0.212526 0.095 Uiso 1 1 calc R U . . .
H36C H 0.884585 0.458908 0.160230 0.095 Uiso 1 1 calc R U . . .
C37 C 0.8458(6) 0.5788(13) 0.2337(6) 0.064(4) Uani 1 1 d . . . . .
H37A H 0.875466 0.646283 0.242079 0.095 Uiso 1 1 calc R U . . .
H37B H 0.826761 0.583592 0.261426 0.095 Uiso 1 1 calc R U . . .
H37C H 0.817302 0.592562 0.195652 0.095 Uiso 1 1 calc R U . . .
C38 C 0.9885(5) 0.4331(12) 0.3305(5) 0.046(3) Uani 1 1 d . . . . .
H38 H 1.001465 0.402790 0.299562 0.055 Uiso 1 1 calc R U . . .
C39 C 1.0254(5) 0.3705(14) 0.3845(6) 0.062(4) Uani 1 1 d . . . . .
H39A H 1.018941 0.276188 0.382026 0.094 Uiso 1 1 calc R U . . .
H39B H 1.015703 0.405735 0.415854 0.094 Uiso 1 1 calc R U . . .
H39C H 1.065963 0.388446 0.391174 0.094 Uiso 1 1 calc R U . . .
C40 C 0.9954(6) 0.5797(13) 0.3358(6) 0.065(4) Uani 1 1 d . . . . .
H40A H 0.988759 0.609165 0.369653 0.098 Uiso 1 1 calc R U . . .
H40B H 0.967493 0.621232 0.302269 0.098 Uiso 1 1 calc R U . . .
H40C H 1.034444 0.603624 0.338739 0.098 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 P1 95.0(2) . . ?
N1 U1 P2 84.0(2) . . ?
N2 U1 P1 33.2(2) . . ?
N2 U1 N1 62.7(3) . . ?
N2 U1 P2 146.2(2) . . ?
N2 U1 N3 117.5(3) . . ?
N2 U1 N5 88.0(3) . . ?
N2 U1 N7 92.7(3) . . ?
N2 U1 N9 90.9(3) . . ?
P2 U1 P1 177.70(8) . . ?
N3 U1 P1 84.6(2) . . ?
N3 U1 N1 158.2(3) . . ?
N3 U1 P2 95.5(2) . . ?
N4 U1 P1 147.3(2) . . ?
N4 U1 N1 117.3(3) . . ?
N4 U1 N2 177.6(3) . . ?
N4 U1 P2 33.4(2) . . ?
N4 U1 N3 63.5(3) . . ?
N4 U1 N5 89.8(3) . . ?
N4 U1 N7 85.6(3) . . ?
N4 U1 N9 91.4(3) . . ?
N5 U1 P1 108.5(2) . . ?
N5 U1 N1 68.0(3) . . ?
N5 U1 P2 73.1(2) . . ?
N5 U1 N3 132.8(3) . . ?
N7 U1 P1 75.7(2) . . ?
N7 U1 N1 132.1(3) . . ?
N7 U1 P2 106.5(2) . . ?
N7 U1 N3 69.0(3) . . ?
N7 U1 N5 70.9(3) . . ?
N9 U1 P1 88.6(3) . . ?
N9 U1 N1 80.3(3) . . ?
N9 U1 P2 89.2(3) . . ?
N9 U1 N3 77.9(3) . . ?
N9 U1 N5 144.7(3) . . ?
N9 U1 N7 144.3(3) . . ?
N2 P1 U1 47.7(4) . . ?
N2 P1 C5 110.6(5) . . ?
N2 P1 C8 106.4(6) . . ?
C5 P1 U1 127.8(4) . . ?
C8 P1 U1 129.3(5) . . ?
C8 P1 C5 100.5(6) . . ?
C1 N1 U1 109.7(7) . . ?
C1 N1 C3 110.1(10) . . ?
C2 N1 U1 116.9(7) . . ?
C2 N1 C1 107.5(10) . . ?
C2 N1 C3 110.6(10) . . ?
C3 N1 U1 101.9(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 N2 U1 99.1(5) . . ?
C4 N2 U1 134.1(8) . . ?
C4 N2 P1 126.7(8) . . ?
N4 P2 U1 48.3(3) . . ?
N4 P2 C15 107.3(5) . . ?
N4 P2 C18 107.0(5) . . ?
C15 P2 U1 130.6(4) . . ?
C15 P2 C18 106.6(6) . . ?
C18 P2 U1 120.8(4) . . ?
C11 N3 U1 116.4(7) . . ?
C12 N3 U1 112.3(7) . . ?
C12 N3 C11 108.3(9) . . ?
C12 N3 C13 108.7(10) . . ?
C13 N3 U1 103.7(6) . . ?
C13 N3 C11 107.1(9) . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 C4 113.3(11) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
P2 N4 U1 98.3(4) . . ?
C14 N4 U1 133.7(8) . . ?
C14 N4 P2 127.7(8) . . ?
N2 C4 C3 106.5(10) . . ?
N2 C4 H4A 110.4 . . ?
N2 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N6 N5 U1 135.9(8) . . ?
P1 C5 H5 108.5 . . ?
C6 C5 P1 111.6(9) . . ?
C6 C5 H5 108.5 . . ?
C7 C5 P1 109.2(9) . . ?
C7 C5 H5 108.5 . . ?
C7 C5 C6 110.4(13) . . ?
N5 N6 N5 177.3(15) . 2_656 ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 N7 U1 140.7(9) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 N8 N7 175.3(15) 2_656 . ?
P1 C8 H8 108.0 . . ?
C9 C8 P1 110.6(10) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 P1 112.0(11) . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 110.1(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N10 N9 U1 173.7(9) . . ?
N11 N10 N9 179.3(14) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
N3 C13 C14 112.6(10) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N4 C14 C13 106.1(10) . . ?
N4 C14 H14A 110.5 . . ?
N4 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
P2 C15 H15 107.4 . . ?
C16 C15 P2 111.4(9) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 110.9(11) . . ?
C17 C15 P2 112.0(9) . . ?
C17 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18 105.1 . . ?
C19 C18 P2 117.4(10) . . ?
C19 C18 H18 105.1 . . ?
C20 C18 P2 113.1(9) . . ?
C20 C18 H18 105.1 . . ?
C20 C18 C19 109.8(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P4 U2 P3 178.55(9) . . ?
N12 U2 P3 94.96(19) . . ?
N12 U2 P4 84.04(19) . . ?
N13 U2 P3 32.5(2) . . ?
N13 U2 P4 146.8(2) . . ?
N13 U2 N12 63.3(3) . . ?
N13 U2 N14 117.4(3) . . ?
N13 U2 N16 88.5(3) . . ?
N13 U2 N18 92.0(3) . . ?
N13 U2 N20 91.2(3) . . ?
N14 U2 P3 85.4(2) . . ?
N14 U2 P4 95.1(2) . . ?
N14 U2 N12 157.7(3) . . ?
N15 U2 P3 147.0(2) . . ?
N15 U2 P4 33.8(2) . . ?
N15 U2 N12 117.6(3) . . ?
N15 U2 N13 178.0(3) . . ?
N15 U2 N14 62.6(3) . . ?
N15 U2 N16 90.2(3) . . ?
N15 U2 N18 86.1(3) . . ?
N15 U2 N20 90.7(3) . . ?
N16 U2 P3 107.2(2) . . ?
N16 U2 P4 73.4(2) . . ?
N16 U2 N12 69.5(3) . . ?
N16 U2 N14 131.6(3) . . ?
N18 U2 P3 74.3(2) . . ?
N18 U2 P4 107.2(2) . . ?
N18 U2 N12 133.0(3) . . ?
N18 U2 N14 68.6(3) . . ?
N18 U2 N16 70.5(3) . . ?
N20 U2 P3 90.6(3) . . ?
N20 U2 P4 88.2(3) . . ?
N20 U2 N12 78.7(3) . . ?
N20 U2 N14 79.0(3) . . ?
N20 U2 N16 144.5(3) . . ?
N20 U2 N18 144.9(3) . . ?
N13 P3 U2 47.6(3) . . ?
N13 P3 C25 108.1(5) . . ?
N13 P3 C28 106.9(5) . . ?
C25 P3 U2 127.4(5) . . ?
C28 P3 U2 128.3(4) . . ?
C28 P3 C25 101.6(6) . . ?
N15 P4 U2 49.0(3) . . ?
N15 P4 C35 106.2(5) . . ?
N15 P4 C38 107.9(5) . . ?
C35 P4 U2 120.7(4) . . ?
C38 P4 U2 130.9(4) . . ?
C38 P4 C35 106.6(5) . . ?
C21 N12 U2 115.7(7) . . ?
C22 N12 U2 111.4(7) . . ?
C22 N12 C21 107.7(9) . . ?
C22 N12 C23 109.4(10) . . ?
C23 N12 U2 102.5(7) . . ?
C23 N12 C21 109.9(10) . . ?
P3 N13 U2 99.9(4) . . ?
C24 N13 U2 131.8(7) . . ?
C24 N13 P3 127.9(8) . . ?
C31 N14 U2 111.6(7) . . ?
C31 N14 C32 106.2(9) . . ?
C32 N14 U2 116.4(7) . . ?
C33 N14 U2 105.7(7) . . ?
C33 N14 C31 109.9(10) . . ?
C33 N14 C32 106.8(9) . . ?
P4 N15 U2 97.2(4) . . ?
C34 N15 U2 133.6(7) . . ?
C34 N15 P4 129.1(8) . . ?
N17 N16 U2 136.0(8) . . ?
N16 N17 N16 177.6(15) . 2_655 ?
N19 N18 U2 143.3(8) . . ?
N18 N19 N18 179.4(15) 2_655 . ?
N21 N20 U2 165.0(8) . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 N21 N20 177.3(18) . . ?
N12 C22 H22A 109.5 . . ?
N12 C22 H22B 109.5 . . ?
N12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N12 C23 H23A 109.1 . . ?
N12 C23 H23B 109.1 . . ?
N12 C23 C24 112.4(10) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N13 C24 C23 107.8(10) . . ?
N13 C24 H24A 110.2 . . ?
N13 C24 H24B 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
P3 C25 H25 108.8 . . ?
C26 C25 P3 111.4(9) . . ?
C26 C25 H25 108.8 . . ?
C27 C25 P3 110.7(10) . . ?
C27 C25 H25 108.8 . . ?
C27 C25 C26 108.3(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P3 C28 H28 107.8 . . ?
C29 C28 P3 112.1(10) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 P3 110.6(9) . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 110.6(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N14 C31 H31A 109.5 . . ?
N14 C31 H31B 109.5 . . ?
N14 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N14 C32 H32A 109.5 . . ?
N14 C32 H32B 109.5 . . ?
N14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 H33A 109.7 . . ?
N14 C33 H33B 109.7 . . ?
N14 C33 C34 109.9(10) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
N15 C34 C33 107.3(10) . . ?
N15 C34 H34A 110.2 . . ?
N15 C34 H34B 110.2 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
P4 C35 H35 106.2 . . ?
C36 C35 P4 116.0(8) . . ?
C36 C35 H35 106.2 . . ?
C36 C35 C37 110.0(10) . . ?
C37 C35 P4 111.5(9) . . ?
C37 C35 H35 106.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P4 C38 H38 108.6 . . ?
C39 C38 P4 111.6(9) . . ?
C39 C38 H38 108.6 . . ?
C39 C38 C40 109.6(11) . . ?
C40 C38 P4 109.8(9) . . ?
C40 C38 H38 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 P1 3.028(3) . ?
U1 N1 2.848(9) . ?
U1 N2 2.267(10) . ?
U1 P2 2.984(3) . ?
U1 N3 2.808(9) . ?
U1 N4 2.251(9) . ?
U1 N5 2.539(9) . ?
U1 N7 2.525(10) . ?
U1 N9 2.281(10) . ?
P1 N2 1.681(10) . ?
P1 C5 1.891(12) . ?
P1 C8 1.870(12) . ?
N1 C1 1.478(14) . ?
N1 C2 1.435(14) . ?
N1 C3 1.480(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C4 1.448(15) . ?
P2 N4 1.661(9) . ?
P2 C15 1.843(12) . ?
P2 C18 1.866(12) . ?
N3 C11 1.506(14) . ?
N3 C12 1.461(14) . ?
N3 C13 1.474(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(17) . ?
N4 C14 1.472(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 N6 1.161(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.502(18) . ?
C5 C7 1.501(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 N8 1.161(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.53(2) . ?
C8 C10 1.48(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 N10 1.220(13) . ?
N10 N11 1.127(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.499(16) . ?
C15 C17 1.557(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.538(18) . ?
C18 C20 1.521(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
U2 P3 3.039(3) . ?
U2 P4 2.972(3) . ?
U2 N12 2.842(9) . ?
U2 N13 2.280(10) . ?
U2 N14 2.791(9) . ?
U2 N15 2.260(9) . ?
U2 N16 2.538(9) . ?
U2 N18 2.508(10) . ?
U2 N20 2.321(10) . ?
P3 N13 1.656(9) . ?
P3 C25 1.879(12) . ?
P3 C28 1.847(12) . ?
P4 N15 1.667(9) . ?
P4 C35 1.871(12) . ?
P4 C38 1.849(12) . ?
N12 C21 1.478(13) . ?
N12 C22 1.462(15) . ?
N12 C23 1.469(15) . ?
N13 C24 1.455(14) . ?
N14 C31 1.477(14) . ?
N14 C32 1.506(15) . ?
N14 C33 1.457(15) . ?
N15 C34 1.449(14) . ?
N16 N17 1.165(10) . ?
N18 N19 1.172(10) . ?
N20 N21 1.195(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N21 N22 1.115(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.492(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.524(18) . ?
C25 C27 1.523(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.544(18) . ?
C28 C30 1.498(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.549(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C36 1.517(17) . ?
C35 C37 1.565(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.492(17) . ?
C38 C40 1.516(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 P1 N2 C4 177.4(12) . . . . ?
U1 P1 C5 C6 -15.8(13) . . . . ?
U1 P1 C5 C7 106.5(12) . . . . ?
U1 P1 C8 C9 2.5(14) . . . . ?
U1 P1 C8 C10 -120.8(13) . . . . ?
U1 N1 C3 C4 -50.0(11) . . . . ?
U1 N2 C4 C3 -9.6(16) . . . . ?
U1 P2 N4 C14 173.8(12) . . . . ?
U1 P2 C15 C16 6.9(12) . . . . ?
U1 P2 C15 C17 131.7(8) . . . . ?
U1 P2 C18 C19 130.7(9) . . . . ?
U1 P2 C18 C20 -99.8(10) . . . . ?
U1 N3 C13 C14 -48.9(11) . . . . ?
U1 N4 C14 C13 -10.6(16) . . . . ?
P1 N2 C4 C3 173.9(9) . . . . ?
N1 C3 C4 N2 44.0(14) . . . . ?
C1 N1 C3 C4 66.3(13) . . . . ?
C2 N1 C3 C4 -174.9(10) . . . . ?
N2 P1 C5 C6 35.9(12) . . . . ?
N2 P1 C5 C7 158.3(12) . . . . ?
N2 P1 C8 C9 -45.7(13) . . . . ?
N2 P1 C8 C10 -169.0(13) . . . . ?
P2 N4 C14 C13 177.9(8) . . . . ?
N3 C13 C14 N4 42.8(14) . . . . ?
N4 P2 C15 C16 56.2(11) . . . . ?
N4 P2 C15 C17 -178.9(9) . . . . ?
N4 P2 C18 C19 79.6(11) . . . . ?
N4 P2 C18 C20 -150.9(10) . . . . ?
C5 P1 N2 U1 -122.9(5) . . . . ?
C5 P1 N2 C4 54.5(12) . . . . ?
C5 P1 C8 C9 -161.0(12) . . . . ?
C5 P1 C8 C10 75.7(14) . . . . ?
C8 P1 N2 U1 128.8(5) . . . . ?
C8 P1 N2 C4 -53.8(12) . . . . ?
C8 P1 C5 C6 148.0(11) . . . . ?
C8 P1 C5 C7 -89.6(13) . . . . ?
C11 N3 C13 C14 -172.6(10) . . . . ?
C12 N3 C13 C14 70.7(12) . . . . ?
C15 P2 N4 U1 -129.5(5) . . . . ?
C15 P2 N4 C14 44.3(11) . . . . ?
C15 P2 C18 C19 -34.9(12) . . . . ?
C15 P2 C18 C20 94.6(11) . . . . ?
C18 P2 N4 U1 116.5(5) . . . . ?
C18 P2 N4 C14 -69.7(11) . . . . ?
C18 P2 C15 C16 170.6(10) . . . . ?
C18 P2 C15 C17 -64.6(11) . . . . ?
U2 P3 N13 C24 -173.4(12) . . . . ?
U2 P3 C25 C26 -21.9(12) . . . . ?
U2 P3 C25 C27 98.6(11) . . . . ?
U2 P3 C28 C29 -133.8(9) . . . . ?
U2 P3 C28 C30 -9.9(12) . . . . ?
U2 P4 N15 C34 -176.0(12) . . . . ?
U2 P4 C35 C36 -135.4(8) . . . . ?
U2 P4 C35 C37 97.6(9) . . . . ?
U2 P4 C38 C39 -2.9(13) . . . . ?
U2 P4 C38 C40 -124.6(8) . . . . ?
U2 N12 C23 C24 50.2(11) . . . . ?
U2 N13 C24 C23 16.9(15) . . . . ?
U2 N14 C33 C34 49.1(10) . . . . ?
U2 N15 C34 C33 8.9(16) . . . . ?
P3 N13 C24 C23 -171.8(8) . . . . ?
P4 N15 C34 C33 -176.7(8) . . . . ?
N12 C23 C24 N13 -47.7(14) . . . . ?
N13 P3 C25 C26 28.1(12) . . . . ?
N13 P3 C25 C27 148.6(11) . . . . ?
N13 P3 C28 C29 177.3(10) . . . . ?
N13 P3 C28 C30 -58.8(11) . . . . ?
N14 C33 C34 N15 -41.4(14) . . . . ?
N15 P4 C35 C36 -83.9(10) . . . . ?
N15 P4 C35 C37 149.1(9) . . . . ?
N15 P4 C38 C39 -53.7(11) . . . . ?
N15 P4 C38 C40 -175.4(9) . . . . ?
C21 N12 C23 C24 173.8(10) . . . . ?
C22 N12 C23 C24 -68.1(13) . . . . ?
C25 P3 N13 U2 -124.5(5) . . . . ?
C25 P3 N13 C24 62.1(12) . . . . ?
C25 P3 C28 C29 64.1(12) . . . . ?
C25 P3 C28 C30 -171.9(10) . . . . ?
C28 P3 N13 U2 126.8(5) . . . . ?
C28 P3 N13 C24 -46.6(12) . . . . ?
C28 P3 C25 C26 140.3(10) . . . . ?
C28 P3 C25 C27 -99.1(12) . . . . ?
C31 N14 C33 C34 -71.5(12) . . . . ?
C32 N14 C33 C34 173.7(10) . . . . ?
C35 P4 N15 U2 -116.9(5) . . . . ?
C35 P4 N15 C34 67.2(11) . . . . ?
C35 P4 C38 C39 -167.4(10) . . . . ?
C35 P4 C38 C40 70.9(11) . . . . ?
C38 P4 N15 U2 129.1(5) . . . . ?
C38 P4 N15 C34 -46.8(12) . . . . ?
C38 P4 C35 C36 31.0(11) . . . . ?
C38 P4 C35 C37 -96.0(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9641(7)
2 0.0359(7)
