#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:37:39 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132724.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_7132724
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         'C40 H96 N20 P4 U2'
_chemical_formula_sum            'C40 H96 N20 P4 U2'
_chemical_formula_weight         1457.30
_chemical_name_systematic        2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-01-29
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5761(6)
_cell_length_b                   27.7942(16)
_cell_length_c                   10.3688(6)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.42
_cell_volume                     3048.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7367.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic greenish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0185
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5323
_reflns_number_total             5570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00546e2.cif
_cod_data_source_block           lk-1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7132717--7132729.cif.'
_cod_database_code               7132724
_shelx_shelxl_version_number     2014/7
_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   0.476
_shelx_estimated_absorpt_t_min   0.440
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.995(6)
 0.005(6)
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.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C18(H18), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C4(H4A,H4B), C14(H14A,H14B)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C19(H19A,H19B,
 H19C), C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C2(H2A,H2B,
 H2C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,
 H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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_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 0.41798(2) 0.38930(2) 0.64249(2) 0.02022(5) Uani 1 1 d . . . . .
P1 P 0.62369(12) 0.35490(5) 0.81540(14) 0.0273(3) Uani 1 1 d . . . . .
P2 P 0.20464(12) 0.40899(5) 0.46526(14) 0.0242(3) Uani 1 1 d . . . . .
N10 N 0.4496(4) 0.46260(15) 0.7784(5) 0.0318(11) Uani 1 1 d . . . . .
N11 N 0.5000 0.5000 0.7761(6) 0.0249(14) Uani 1 2 d S T P . .
N2 N 0.6222(3) 0.36687(14) 0.6589(4) 0.0263(9) Uani 1 1 d . . . . .
N3 N 0.2672(4) 0.38618(15) 0.8714(4) 0.0308(9) Uani 1 1 d . . . . .
N9 N 0.5000 0.5000 0.5012(6) 0.0217(13) Uani 1 2 d S T P . .
N1 N 0.5301(4) 0.35297(15) 0.4168(4) 0.0289(10) Uani 1 1 d . . . . .
N8 N 0.4918(4) 0.45796(15) 0.4990(4) 0.0296(11) Uani 1 1 d . . . . .
N5 N 0.3614(4) 0.30837(14) 0.6582(5) 0.0350(11) Uani 1 1 d . . . . .
N4 N 0.2130(3) 0.41126(15) 0.6250(4) 0.0285(10) Uani 1 1 d . . . . .
C3 C 0.6644(5) 0.3662(2) 0.4303(5) 0.0298(12) Uani 1 1 d . . . . .
H3A H 0.6741 0.4013 0.4179 0.036 Uiso 1 1 calc R U . . .
H3B H 0.7145 0.3497 0.3629 0.036 Uiso 1 1 calc R U . . .
N6 N 0.3408(4) 0.26899(16) 0.6984(5) 0.0331(11) Uani 1 1 d . . . . .
C5 C 0.7669(5) 0.3839(2) 0.8836(5) 0.0346(13) Uani 1 1 d . . . . .
H5 H 0.8429 0.3680 0.8455 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1554(5) 0.46948(18) 0.4030(5) 0.0308(13) Uani 1 1 d . . . . .
H15 H 0.0630 0.4680 0.3833 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1708(5) 0.42384(19) 0.8491(6) 0.0357(13) Uani 1 1 d . . . . .
H13A H 0.2108 0.4560 0.8554 0.043 Uiso 1 1 calc R U . . .
H13B H 0.1048 0.4217 0.9166 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3335(5) 0.3972(2) 0.9920(5) 0.0467(16) Uani 1 1 d . . . . .
H12A H 0.3906 0.3707 1.0138 0.070 Uiso 1 1 calc R U . . .
H12B H 0.2717 0.4015 1.0615 0.070 Uiso 1 1 calc R U . . .
H12C H 0.3826 0.4269 0.9814 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1755(5) 0.50907(18) 0.5009(6) 0.0342(14) Uani 1 1 d . . . . .
H17A H 0.1174 0.5045 0.5736 0.051 Uiso 1 1 calc R U . . .
H17B H 0.1591 0.5403 0.4605 0.051 Uiso 1 1 calc R U . . .
H17C H 0.2629 0.5081 0.5321 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7139(5) 0.3522(2) 0.5625(5) 0.0379(14) Uani 1 1 d . . . . .
H4A H 0.7271 0.3170 0.5667 0.045 Uiso 1 1 calc R U . . .
H4B H 0.7959 0.3683 0.5788 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7709(5) 0.43678(19) 0.8479(6) 0.0445(15) Uani 1 1 d . . . . .
H6A H 0.7657 0.4401 0.7540 0.067 Uiso 1 1 calc R U . . .
H6B H 0.8502 0.4509 0.8787 0.067 Uiso 1 1 calc R U . . .
H6C H 0.6994 0.4534 0.8880 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0512(6) 0.3678(2) 0.2750(6) 0.0527(19) Uani 1 1 d . . . . .
H19A H 0.1288 0.3548 0.2370 0.079 Uiso 1 1 calc R U . . .
H19B H 0.0349 0.4000 0.2398 0.079 Uiso 1 1 calc R U . . .
H19C H -0.0200 0.3466 0.2545 0.079 Uiso 1 1 calc R U . . .
C1 C 0.4842(5) 0.3710(2) 0.2920(5) 0.0417(15) Uani 1 1 d . . . . .
H1A H 0.3968 0.3604 0.2786 0.063 Uiso 1 1 calc R U . . .
H1B H 0.5377 0.3584 0.2226 0.063 Uiso 1 1 calc R U . . .
H1C H 0.4874 0.4063 0.2916 0.063 Uiso 1 1 calc R U . . .
N7 N 0.3204(5) 0.23097(17) 0.7364(7) 0.0596(17) Uani 1 1 d . . . . .
C18 C 0.0665(5) 0.37116(19) 0.4212(6) 0.0359(13) Uani 1 1 d . . . . .
H18 H -0.0114 0.3864 0.4578 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0804(6) 0.32117(18) 0.4793(6) 0.0539(17) Uani 1 1 d . . . . .
H20A H 0.0026 0.3028 0.4646 0.081 Uiso 1 1 calc R U . . .
H20B H 0.0958 0.3239 0.5722 0.081 Uiso 1 1 calc R U . . .
H20C H 0.1516 0.3046 0.4384 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2039(5) 0.33941(19) 0.8881(6) 0.0460(17) Uani 1 1 d . . . . .
H11A H 0.1612 0.3305 0.8077 0.069 Uiso 1 1 calc R U . . .
H11B H 0.1416 0.3418 0.9577 0.069 Uiso 1 1 calc R U . . .
H11C H 0.2669 0.3148 0.9099 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1110(5) 0.4182(2) 0.7185(5) 0.0380(14) Uani 1 1 d . . . . .
H14A H 0.0535 0.3901 0.7180 0.046 Uiso 1 1 calc R U . . .
H14B H 0.0614 0.4472 0.6964 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6505(5) 0.28878(19) 0.8329(6) 0.0389(15) Uani 1 1 d . . . . .
H8 H 0.6083 0.2735 0.7570 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5164(6) 0.29962(19) 0.4132(6) 0.0427(15) Uani 1 1 d . . . . .
H2A H 0.5473 0.2859 0.4944 0.064 Uiso 1 1 calc R U . . .
H2B H 0.5658 0.2866 0.3412 0.064 Uiso 1 1 calc R U . . .
H2C H 0.4271 0.2912 0.4017 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2248(6) 0.4812(2) 0.2776(6) 0.0512(17) Uani 1 1 d . . . . .
H16A H 0.3161 0.4822 0.2939 0.077 Uiso 1 1 calc R U . . .
H16B H 0.1965 0.5126 0.2454 0.077 Uiso 1 1 calc R U . . .
H16C H 0.2064 0.4564 0.2133 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5813(6) 0.2699(2) 0.9516(6) 0.0577(18) Uani 1 1 d . . . . .
H10A H 0.6255 0.2805 1.0296 0.087 Uiso 1 1 calc R U . . .
H10B H 0.5791 0.2346 0.9490 0.087 Uiso 1 1 calc R U . . .
H10C H 0.4946 0.2824 0.9523 0.087 Uiso 1 1 calc R U . . .
C7 C 0.7725(6) 0.3778(2) 1.0305(6) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.6951 0.3907 1.0692 0.087 Uiso 1 1 calc R U . . .
H7B H 0.8459 0.3951 1.0646 0.087 Uiso 1 1 calc R U . . .
H7C H 0.7799 0.3435 1.0516 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7876(5) 0.2711(2) 0.8304(7) 0.0547(19) Uani 1 1 d . . . . .
H9A H 0.8275 0.2809 0.7492 0.082 Uiso 1 1 calc R U . . .
H9B H 0.7890 0.2359 0.8375 0.082 Uiso 1 1 calc R U . . .
H9C H 0.8340 0.2852 0.9030 0.082 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
P2 U1 P1 171.91(4) . . ?
N10 U1 P1 79.88(10) . . ?
N10 U1 P2 107.53(10) . . ?
N10 U1 N3 68.39(13) . . ?
N10 U1 N1 134.86(13) . . ?
N10 U1 N8 71.16(14) . . ?
N2 U1 P1 33.44(11) . . ?
N2 U1 P2 145.90(11) . . ?
N2 U1 N10 93.12(14) . . ?
N2 U1 N3 117.58(14) . . ?
N2 U1 N1 63.85(14) . . ?
N2 U1 N8 87.57(14) . . ?
N2 U1 N5 88.51(15) . . ?
N2 U1 N4 179.55(16) . . ?
N3 U1 P1 84.15(9) . . ?
N3 U1 P2 95.49(9) . . ?
N1 U1 P1 94.45(9) . . ?
N1 U1 P2 82.61(9) . . ?
N1 U1 N3 156.20(12) . . ?
N8 U1 P1 111.66(10) . . ?
N8 U1 P2 74.46(10) . . ?
N8 U1 N3 132.80(13) . . ?
N8 U1 N1 69.69(13) . . ?
N5 U1 P1 80.55(12) . . ?
N5 U1 P2 91.50(12) . . ?
N5 U1 N10 141.32(16) . . ?
N5 U1 N3 76.68(15) . . ?
N5 U1 N1 79.65(15) . . ?
N5 U1 N8 147.48(16) . . ?
N4 U1 P1 146.75(11) . . ?
N4 U1 P2 33.82(11) . . ?
N4 U1 N10 87.33(14) . . ?
N4 U1 N3 62.60(14) . . ?
N4 U1 N1 115.80(14) . . ?
N4 U1 N8 92.58(14) . . ?
N4 U1 N5 91.14(15) . . ?
N2 P1 U1 48.59(13) . . ?
N2 P1 C5 107.1(2) . . ?
N2 P1 C8 107.1(3) . . ?
C5 P1 U1 133.31(18) . . ?
C5 P1 C8 105.5(3) . . ?
C8 P1 U1 119.04(19) . . ?
N4 P2 U1 49.24(13) . . ?
N4 P2 C15 108.9(2) . . ?
N4 P2 C18 108.0(2) . . ?
C15 P2 U1 126.23(17) . . ?
C18 P2 U1 130.35(18) . . ?
C18 P2 C15 101.8(2) . . ?
N11 N10 U1 140.8(4) . . ?
N10 N11 N10 177.7(8) . 2_665 ?
P1 N2 U1 97.97(18) . . ?
C4 N2 U1 131.7(3) . . ?
C4 N2 P1 127.8(3) . . ?
C13 N3 U1 103.5(3) . . ?
C12 N3 U1 115.8(3) . . ?
C12 N3 C13 108.3(4) . . ?
C12 N3 C11 107.6(4) . . ?
C11 N3 U1 112.2(3) . . ?
C11 N3 C13 109.3(4) . . ?
N8 N9 N8 177.7(8) 2_665 . ?
C3 N1 U1 103.8(3) . . ?
C3 N1 C2 110.2(4) . . ?
C1 N1 U1 118.1(3) . . ?
C1 N1 C3 108.4(5) . . ?
C1 N1 C2 106.6(5) . . ?
C2 N1 U1 109.7(3) . . ?
N9 N8 U1 139.4(4) . . ?
N6 N5 U1 163.2(4) . . ?
P2 N4 U1 96.94(18) . . ?
C14 N4 U1 133.6(3) . . ?
C14 N4 P2 128.8(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.7(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N7 N6 N5 179.5(7) . . ?
P1 C5 H5 108.2 . . ?
C6 C5 P1 110.6(4) . . ?
C6 C5 H5 108.2 . . ?
C6 C5 C7 110.5(5) . . ?
C7 C5 P1 111.1(4) . . ?
C7 C5 H5 108.2 . . ?
P2 C15 H15 107.7 . . ?
C17 C15 P2 112.5(4) . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 110.4(4) . . ?
C16 C15 P2 110.5(4) . . ?
C16 C15 H15 107.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 C14 110.9(4) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 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 . . ?
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 . . ?
N2 C4 C3 108.7(4) . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
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 . . ?
P2 C18 H18 108.4 . . ?
C19 C18 P2 111.2(4) . . ?
C19 C18 H18 108.4 . . ?
C20 C18 P2 110.1(4) . . ?
C20 C18 C19 110.3(5) . . ?
C20 C18 H18 108.4 . . ?
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 . . ?
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 . . ?
N4 C14 C13 107.5(4) . . ?
N4 C14 H14A 110.2 . . ?
N4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
P1 C8 H8 105.9 . . ?
C10 C8 P1 110.1(4) . . ?
C10 C8 H8 105.9 . . ?
C10 C8 C9 111.0(5) . . ?
C9 C8 P1 117.3(4) . . ?
C9 C8 H8 105.9 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 2.9770(13) . ?
U1 P2 2.9610(13) . ?
U1 N10 2.500(4) . ?
U1 N2 2.255(4) . ?
U1 N3 2.861(4) . ?
U1 N1 2.811(4) . ?
U1 N8 2.543(4) . ?
U1 N5 2.333(4) . ?
U1 N4 2.259(4) . ?
P1 N2 1.656(4) . ?
P1 C5 1.857(5) . ?
P1 C8 1.868(5) . ?
P2 N4 1.660(5) . ?
P2 C15 1.874(5) . ?
P2 C18 1.857(5) . ?
N10 N11 1.168(4) . ?
N11 N10 1.168(4) 2_665 ?
N2 C4 1.451(6) . ?
N3 C13 1.479(6) . ?
N3 C12 1.467(7) . ?
N3 C11 1.472(6) . ?
N9 N8 1.172(4) . ?
N9 N8 1.172(4) 2_665 ?
N1 C3 1.473(6) . ?
N1 C1 1.471(7) . ?
N1 C2 1.490(6) . ?
N5 N6 1.191(6) . ?
N4 C14 1.463(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(8) . ?
N6 N7 1.148(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.515(7) . ?
C5 C7 1.534(8) . ?
C15 H15 1.0000 . ?
C15 C17 1.512(7) . ?
C15 C16 1.528(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.528(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C20 1.521(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C10 1.525(8) . ?
C8 C9 1.531(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 -163.5(5) . . . . ?
U1 P1 C5 C6 4.6(5) . . . . ?
U1 P1 C5 C7 127.7(4) . . . . ?
U1 P1 C8 C10 -95.5(4) . . . . ?
U1 P1 C8 C9 136.4(4) . . . . ?
U1 P2 N4 C14 -171.9(5) . . . . ?
U1 P2 C15 C17 -34.4(5) . . . . ?
U1 P2 C15 C16 89.6(4) . . . . ?
U1 P2 C18 C19 -129.4(4) . . . . ?
U1 P2 C18 C20 -6.8(6) . . . . ?
U1 N2 C4 C3 15.1(7) . . . . ?
U1 N3 C13 C14 49.2(4) . . . . ?
U1 N1 C3 C4 48.8(5) . . . . ?
U1 N4 C14 C13 18.4(7) . . . . ?
P1 N2 C4 C3 172.9(4) . . . . ?
P2 N4 C14 C13 -172.8(4) . . . . ?
N2 P1 C5 C6 53.2(5) . . . . ?
N2 P1 C5 C7 176.2(4) . . . . ?
N2 P1 C8 C10 -147.1(4) . . . . ?
N2 P1 C8 C9 84.8(5) . . . . ?
N3 C13 C14 N4 -47.2(6) . . . . ?
N1 C3 C4 N2 -45.4(6) . . . . ?
N4 P2 C15 C17 18.4(4) . . . . ?
N4 P2 C15 C16 142.4(4) . . . . ?
N4 P2 C18 C19 179.2(4) . . . . ?
N4 P2 C18 C20 -58.1(5) . . . . ?
C5 P1 N2 U1 -133.3(2) . . . . ?
C5 P1 N2 C4 63.2(5) . . . . ?
C5 P1 C8 C10 99.1(4) . . . . ?
C5 P1 C8 C9 -29.1(6) . . . . ?
C15 P2 N4 U1 -122.0(2) . . . . ?
C15 P2 N4 C14 66.2(5) . . . . ?
C15 P2 C18 C19 64.7(5) . . . . ?
C15 P2 C18 C20 -172.7(4) . . . . ?
C12 N3 C13 C14 172.6(4) . . . . ?
C1 N1 C3 C4 175.1(4) . . . . ?
C18 P2 N4 U1 128.2(2) . . . . ?
C18 P2 N4 C14 -43.6(5) . . . . ?
C18 P2 C15 C17 132.3(4) . . . . ?
C18 P2 C15 C16 -103.7(4) . . . . ?
C11 N3 C13 C14 -70.5(5) . . . . ?
C8 P1 N2 U1 113.9(2) . . . . ?
C8 P1 N2 C4 -49.5(5) . . . . ?
C8 P1 C5 C6 167.0(4) . . . . ?
C8 P1 C5 C7 -69.9(5) . . . . ?
C2 N1 C3 C4 -68.6(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.995(6)
2 0.005(6)
