#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:37:39 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132723.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_7132723
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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 110.786(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.279(2)
_cell_length_b                   10.4213(10)
_cell_length_c                   25.477(3)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    333.00
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.54
_cell_volume                     6274.8(11)
_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      333.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0633
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.184
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1467
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.5608.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0457P)²+11.7175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4498
_reflns_number_total             7206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00546e2.cif
_cod_data_source_block           lk2023122608_0m
_cod_depositor_comments
'Adding full bibliography for 7132717--7132729.cif.'
_cod_original_cell_volume        6274.9(11)
_cod_database_code               7132723
_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   0.619
_shelx_estimated_absorpt_t_min   0.546
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C17-C16
 2.3 with sigma of 0.02
 C7A-C5A \\sim C7-C5 \\sim C6A-C5A \\sim C6-C5
 with sigma of 0.02
 P1-C5A \\sim P1-C5
 with sigma of 0.02
 C17-C15 \\sim C17A-C15A \\sim C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 P2-C15 \\sim P2-C15A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C15 \\sim C16 \\sim C17 \\sim C6A \\sim C7A \\sim
C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C7) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(H7AC)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C18(H18), C5(H5), C15(H15), C5A(H5A), C15A(H15A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C16A(H16D,H16E,H16F),
 C17A(H17D,H17E,H17F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.61006(2) 0.51493(2) 0.36115(2) 0.06069(11) Uani 1 1 d . . . . .
P1 P 0.55460(9) 0.6906(2) 0.41989(10) 0.0832(6) Uani 1 1 d D . . . .
C1 C 0.5939(4) 0.1655(8) 0.3856(4) 0.122(3) Uani 1 1 d . . . . .
H1A H 0.565976 0.169425 0.348513 0.183 Uiso 1 1 calc R U . . .
H1B H 0.585282 0.095922 0.405923 0.183 Uiso 1 1 calc R U . . .
H1C H 0.630586 0.152100 0.383249 0.183 Uiso 1 1 calc R U . . .
N1 N 0.5939(3) 0.2894(6) 0.4157(3) 0.0778(17) Uani 1 1 d . . . . .
P2 P 0.67031(10) 0.3410(2) 0.30843(9) 0.0858(6) Uani 1 1 d D . . . .
N2 N 0.5552(2) 0.5343(6) 0.4140(3) 0.0782(17) Uani 1 1 d . . . . .
C2 C 0.6353(4) 0.2754(9) 0.4718(4) 0.123(4) Uani 1 1 d . . . . .
H2A H 0.672176 0.264346 0.469659 0.185 Uiso 1 1 calc R U . . .
H2B H 0.626056 0.201803 0.489494 0.185 Uiso 1 1 calc R U . . .
H2C H 0.635068 0.350829 0.493333 0.185 Uiso 1 1 calc R U . . .
N3 N 0.5334(3) 0.3758(6) 0.2947(3) 0.091(2) Uani 1 1 d . . . . .
C3 C 0.5373(4) 0.3081(8) 0.4183(4) 0.110(3) Uani 1 1 d . . . . .
H3A H 0.530187 0.242090 0.441822 0.132 Uiso 1 1 calc R U . . .
H3B H 0.509154 0.299309 0.380902 0.132 Uiso 1 1 calc R U . . .
C4 C 0.5314(4) 0.4378(9) 0.4414(5) 0.113(3) Uani 1 1 d . . . . .
H4A H 0.491818 0.456312 0.434146 0.135 Uiso 1 1 calc R U . . .
H4B H 0.551459 0.439402 0.481698 0.135 Uiso 1 1 calc R U . . .
N4 N 0.500000 0.3801(7) 0.250000 0.068(2) Uani 1 2 d S T P . .
N5 N 0.5439(3) 0.6539(6) 0.2858(3) 0.096(2) Uani 1 1 d . . . . .
N6 N 0.500000 0.6519(7) 0.250000 0.066(2) Uani 1 2 d S T P . .
N7 N 0.6647(3) 0.7413(6) 0.3462(3) 0.0881(19) Uani 1 1 d . . . . .
N8 N 0.6632(3) 0.4983(5) 0.3067(3) 0.0830(18) Uani 1 1 d . . . . .
C8 C 0.5768(4) 0.7303(9) 0.4966(4) 0.107(3) Uani 1 1 d . . . . .
H8 H 0.549106 0.692716 0.510948 0.129 Uiso 1 1 calc R U . . .
N9 N 0.6909(3) 0.5120(6) 0.4411(3) 0.085(2) Uani 1 1 d . . . . .
C9 C 0.6322(5) 0.6738(12) 0.5276(4) 0.153(5) Uani 1 1 d . . . . .
H9A H 0.630139 0.582290 0.523061 0.230 Uiso 1 1 calc R U . . .
H9B H 0.642942 0.694640 0.566725 0.230 Uiso 1 1 calc R U . . .
H9C H 0.659833 0.707494 0.513401 0.230 Uiso 1 1 calc R U . . .
C10 C 0.5766(5) 0.8747(10) 0.5044(5) 0.174(5) Uani 1 1 d . . . . .
H10A H 0.604176 0.913311 0.491331 0.261 Uiso 1 1 calc R U . . .
H10B H 0.585825 0.894076 0.543475 0.261 Uiso 1 1 calc R U . . .
H10C H 0.539798 0.908090 0.483331 0.261 Uiso 1 1 calc R U . . .
N10 N 0.7325(3) 0.5046(6) 0.4790(3) 0.094(2) Uani 1 1 d . . . . .
N11 N 0.7711(5) 0.4969(9) 0.5169(5) 0.186(5) Uani 1 1 d . . . . .
C11 C 0.6350(4) 0.8659(8) 0.3462(4) 0.127(4) Uani 1 1 d . . . . .
H11A H 0.656009 0.934937 0.338008 0.190 Uiso 1 1 calc R U . . .
H11B H 0.632368 0.879323 0.382483 0.190 Uiso 1 1 calc R U . . .
H11C H 0.597723 0.863154 0.318229 0.190 Uiso 1 1 calc R U . . .
C12 C 0.7208(4) 0.7500(9) 0.3883(4) 0.136(4) Uani 1 1 d . . . . .
H12A H 0.717959 0.765908 0.424277 0.204 Uiso 1 1 calc R U . . .
H12B H 0.741107 0.818940 0.379000 0.204 Uiso 1 1 calc R U . . .
H12C H 0.740640 0.670786 0.389490 0.204 Uiso 1 1 calc R U . . .
C13 C 0.6661(4) 0.7254(9) 0.2900(4) 0.120(3) Uani 1 1 d . . . . .
H13A H 0.689241 0.792484 0.282866 0.144 Uiso 1 1 calc R U . . .
H13B H 0.628047 0.734240 0.262785 0.144 Uiso 1 1 calc R U . . .
C14 C 0.6896(4) 0.5961(10) 0.2828(4) 0.122(3) Uani 1 1 d . . . . .
H14A H 0.681363 0.579031 0.243243 0.146 Uiso 1 1 calc R U . . .
H14B H 0.730285 0.595049 0.301841 0.146 Uiso 1 1 calc R U . . .
C18 C 0.7471(4) 0.2984(11) 0.3313(5) 0.118(3) Uani 1 1 d . . . . .
H18 H 0.761829 0.323247 0.301975 0.141 Uiso 1 1 calc R U . . .
C19 C 0.7797(4) 0.3595(15) 0.3830(5) 0.191(6) Uani 1 1 d . . . . .
H19A H 0.815342 0.386638 0.381281 0.287 Uiso 1 1 calc R U . . .
H19B H 0.786126 0.300058 0.413390 0.287 Uiso 1 1 calc R U . . .
H19C H 0.759459 0.432735 0.388866 0.287 Uiso 1 1 calc R U . . .
C20 C 0.7538(5) 0.1541(13) 0.3409(6) 0.195(6) Uani 1 1 d . . . . .
H20A H 0.748495 0.132667 0.375339 0.292 Uiso 1 1 calc R U . . .
H20B H 0.791040 0.128653 0.343141 0.292 Uiso 1 1 calc R U . . .
H20C H 0.726104 0.110117 0.310273 0.292 Uiso 1 1 calc R U . . .
C5 C 0.4806(6) 0.740(2) 0.3741(8) 0.122(6) Uani 0.567(10) 1 d D U P A 1
H5 H 0.469304 0.681002 0.342190 0.147 Uiso 0.567(10) 1 calc R U P A 1
C6 C 0.4397(8) 0.720(2) 0.4028(9) 0.145(6) Uani 0.567(10) 1 d D U P A 1
H6A H 0.450891 0.647375 0.427205 0.217 Uiso 0.567(10) 1 calc R U P A 1
H6B H 0.402711 0.705976 0.375396 0.217 Uiso 0.567(10) 1 calc R U P A 1
H6C H 0.438887 0.795271 0.424548 0.217 Uiso 0.567(10) 1 calc R U P A 1
C7 C 0.4759(8) 0.8703(17) 0.3497(9) 0.125(6) Uani 0.567(10) 1 d D U P A 1
H7A H 0.495654 0.930408 0.378563 0.187 Uiso 0.567(10) 1 calc R U P A 1
H7B H 0.436749 0.894190 0.333720 0.187 Uiso 0.567(10) 1 calc R U P A 1
H7C H 0.492253 0.870774 0.320962 0.187 Uiso 0.567(10) 1 calc R U P A 1
C15 C 0.6275(9) 0.291(2) 0.2340(6) 0.131(6) Uani 0.567(10) 1 d D U P A 1
H15 H 0.596334 0.353156 0.220393 0.158 Uiso 0.567(10) 1 calc R U P A 1
C16 C 0.6010(9) 0.1652(17) 0.2293(8) 0.132(6) Uani 0.567(10) 1 d D U P A 1
H16A H 0.629394 0.102094 0.246993 0.198 Uiso 0.567(10) 1 calc R U P A 1
H16B H 0.582586 0.143759 0.190381 0.198 Uiso 0.567(10) 1 calc R U P A 1
H16C H 0.573565 0.166777 0.247434 0.198 Uiso 0.567(10) 1 calc R U P A 1
C17 C 0.6581(9) 0.3001(19) 0.1957(8) 0.150(6) Uani 0.567(10) 1 d D U P A 1
H17A H 0.632059 0.292771 0.157808 0.225 Uiso 0.567(10) 1 calc R U P A 1
H17B H 0.685374 0.231997 0.203455 0.225 Uiso 0.567(10) 1 calc R U P A 1
H17C H 0.677170 0.381272 0.200611 0.225 Uiso 0.567(10) 1 calc R U P A 1
C5A C 0.4801(6) 0.7455(18) 0.4049(9) 0.076(6) Uani 0.433(10) 1 d D . P A 2
H5A H 0.472502 0.738658 0.439935 0.091 Uiso 0.433(10) 1 calc R U P A 2
C6A C 0.4408(8) 0.655(2) 0.3635(9) 0.117(6) Uani 0.433(10) 1 d D U P A 2
H6AA H 0.456142 0.633201 0.335194 0.176 Uiso 0.433(10) 1 calc R U P A 2
H6AB H 0.404571 0.695255 0.346246 0.176 Uiso 0.433(10) 1 calc R U P A 2
H6AC H 0.436432 0.578464 0.382574 0.176 Uiso 0.433(10) 1 calc R U P A 2
C7A C 0.4721(12) 0.881(2) 0.3871(13) 0.147(7) Uani 0.433(10) 1 d D U P A 2
H7AA H 0.461807 0.930125 0.413952 0.220 Uiso 0.433(10) 1 calc R U P A 2
H7AB H 0.442579 0.887240 0.350964 0.220 Uiso 0.433(10) 1 calc R U P A 2
H7AC H 0.506676 0.914188 0.384904 0.220 Uiso 0.433(10) 1 calc R U P A 2
C15A C 0.6555(14) 0.277(2) 0.2351(7) 0.129(6) Uani 0.433(10) 1 d D U P A 2
H15A H 0.691749 0.284957 0.229484 0.154 Uiso 0.433(10) 1 calc R U P A 2
C16A C 0.6419(15) 0.141(2) 0.2271(12) 0.157(7) Uani 0.433(10) 1 d D U P A 2
H16D H 0.675509 0.091415 0.244870 0.236 Uiso 0.433(10) 1 calc R U P A 2
H16E H 0.627142 0.122087 0.187642 0.236 Uiso 0.433(10) 1 calc R U P A 2
H16F H 0.614118 0.120099 0.243385 0.236 Uiso 0.433(10) 1 calc R U P A 2
C17A C 0.6175(12) 0.364(2) 0.1935(10) 0.144(7) Uani 0.433(10) 1 d D U P A 2
H17D H 0.594750 0.410662 0.210231 0.217 Uiso 0.433(10) 1 calc R U P A 2
H17E H 0.593471 0.315524 0.162131 0.217 Uiso 0.433(10) 1 calc R U P A 2
H17F H 0.639521 0.423612 0.180904 0.217 Uiso 0.433(10) 1 calc 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'
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 94.99(13) . . ?
N1 U1 P2 84.40(13) . . ?
P2 U1 P1 177.01(6) . . ?
N2 U1 P1 32.43(16) . . ?
N2 U1 N1 63.61(19) . . ?
N2 U1 P2 147.57(16) . . ?
N2 U1 N3 87.9(2) . . ?
N2 U1 N5 91.2(2) . . ?
N2 U1 N7 116.0(2) . . ?
N2 U1 N9 90.8(2) . . ?
N3 U1 P1 107.48(17) . . ?
N3 U1 N1 69.10(19) . . ?
N3 U1 P2 75.05(17) . . ?
N3 U1 N7 133.1(2) . . ?
N5 U1 P1 74.20(18) . . ?
N5 U1 N1 132.94(19) . . ?
N5 U1 P2 108.34(18) . . ?
N5 U1 N3 71.0(2) . . ?
N5 U1 N7 68.90(19) . . ?
N7 U1 P1 84.02(16) . . ?
N7 U1 N1 157.05(19) . . ?
N7 U1 P2 95.40(16) . . ?
N8 U1 P1 146.91(15) . . ?
N8 U1 N1 117.3(2) . . ?
N8 U1 P2 33.21(15) . . ?
N8 U1 N2 178.6(2) . . ?
N8 U1 N3 91.5(2) . . ?
N8 U1 N5 87.4(2) . . ?
N8 U1 N7 63.6(2) . . ?
N8 U1 N9 90.5(2) . . ?
N9 U1 P1 89.53(17) . . ?
N9 U1 N1 78.1(2) . . ?
N9 U1 P2 87.48(17) . . ?
N9 U1 N3 143.9(2) . . ?
N9 U1 N5 145.1(2) . . ?
N9 U1 N7 79.0(2) . . ?
N2 P1 U1 47.7(2) . . ?
N2 P1 C8 107.8(4) . . ?
N2 P1 C5 104.8(8) . . ?
N2 P1 C5A 109.1(6) . . ?
C8 P1 U1 129.2(3) . . ?
C8 P1 C5 116.5(7) . . ?
C5 P1 U1 113.2(7) . . ?
C5A P1 U1 134.2(6) . . ?
C5A P1 C8 93.0(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C1 N1 U1 115.9(5) . . ?
C2 N1 U1 112.8(5) . . ?
C2 N1 C1 106.6(7) . . ?
C2 N1 C3 110.1(7) . . ?
C3 N1 U1 103.0(4) . . ?
C3 N1 C1 108.3(7) . . ?
N8 P2 U1 48.5(3) . . ?
N8 P2 C18 109.7(5) . . ?
N8 P2 C15 103.1(8) . . ?
N8 P2 C15A 110.1(8) . . ?
C18 P2 U1 130.1(3) . . ?
C18 P2 C15 114.1(8) . . ?
C18 P2 C15A 92.5(10) . . ?
C15 P2 U1 114.6(7) . . ?
C15A P2 U1 135.0(9) . . ?
P1 N2 U1 99.9(3) . . ?
C4 N2 U1 131.7(6) . . ?
C4 N2 P1 128.1(6) . . ?
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 . . ?
N4 N3 U1 139.3(6) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.7(7) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 C3 108.3(8) . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N3 N4 N3 175.6(11) . 2_655 ?
N6 N5 U1 141.5(6) . . ?
N5 N6 N5 177.9(10) 2_655 . ?
C11 N7 U1 117.0(5) . . ?
C12 N7 U1 110.5(5) . . ?
C12 N7 C11 107.7(7) . . ?
C12 N7 C13 112.2(8) . . ?
C13 N7 U1 102.8(5) . . ?
C13 N7 C11 106.6(7) . . ?
P2 N8 U1 98.3(3) . . ?
C14 N8 U1 131.4(6) . . ?
C14 N8 P2 129.9(6) . . ?
P1 C8 H8 108.1 . . ?
C9 C8 P1 110.4(6) . . ?
C9 C8 H8 108.1 . . ?
C9 C8 C10 112.0(10) . . ?
C10 C8 P1 109.9(8) . . ?
C10 C8 H8 108.1 . . ?
N10 N9 U1 175.4(6) . . ?
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 . . ?
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 . . ?
N11 N10 N9 176.9(13) . . ?
N7 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
N7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13A 109.3 . . ?
N7 C13 H13B 109.3 . . ?
N7 C13 C14 111.7(8) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N8 C14 C13 108.3(8) . . ?
N8 C14 H14A 110.0 . . ?
N8 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
P2 C18 H18 109.4 . . ?
C19 C18 P2 112.1(7) . . ?
C19 C18 H18 109.4 . . ?
C19 C18 C20 107.2(11) . . ?
C20 C18 P2 109.2(8) . . ?
C20 C18 H18 109.4 . . ?
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 . . ?
P1 C5 H5 105.8 . . ?
C6 C5 P1 111.7(13) . . ?
C6 C5 H5 105.8 . . ?
C7 C5 P1 115.2(13) . . ?
C7 C5 H5 105.8 . . ?
C7 C5 C6 111.7(17) . . ?
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 . . ?
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 . . ?
P2 C15 H15 106.0 . . ?
C16 C15 P2 114.2(13) . . ?
C16 C15 H15 106.0 . . ?
C17 C15 P2 113.9(14) . . ?
C17 C15 H15 106.0 . . ?
C17 C15 C16 110.0(14) . . ?
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 . . ?
P1 C5A H5A 107.4 . . ?
C6A C5A P1 108.6(12) . . ?
C6A C5A H5A 107.4 . . ?
C7A C5A P1 111.9(15) . . ?
C7A C5A H5A 107.4 . . ?
C7A C5A C6A 114(2) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
P2 C15A H15A 104.3 . . ?
C16A C15A P2 115.9(18) . . ?
C16A C15A H15A 104.3 . . ?
C16A C15A C17A 116(2) . . ?
C17A C15A P2 110.2(16) . . ?
C17A C15A H15A 104.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 3.008(2) . ?
U1 N1 2.833(6) . ?
U1 P2 2.976(2) . ?
U1 N2 2.258(6) . ?
U1 N3 2.529(6) . ?
U1 N5 2.510(6) . ?
U1 N7 2.827(6) . ?
U1 N8 2.254(7) . ?
U1 N9 2.318(6) . ?
P1 N2 1.637(6) . ?
P1 C8 1.877(9) . ?
P1 C5 1.891(14) . ?
P1 C5A 1.874(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.501(9) . ?
N1 C2 1.447(9) . ?
N1 C3 1.469(9) . ?
P2 N8 1.647(6) . ?
P2 C18 1.872(10) . ?
P2 C15 1.893(14) . ?
P2 C15A 1.891(16) . ?
N2 C4 1.470(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N3 N4 1.153(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.503(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 N6 1.160(6) . ?
N7 C11 1.500(10) . ?
N7 C12 1.446(9) . ?
N7 C13 1.452(11) . ?
N8 C14 1.465(11) . ?
C8 H8 0.9800 . ?
C8 C9 1.465(12) . ?
C8 C10 1.519(13) . ?
N9 N10 1.149(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N10 N11 1.108(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.510(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.431(13) . ?
C18 C20 1.523(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.479(14) . ?
C5 C7 1.478(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.461(14) . ?
C15 C17 1.446(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5A H5A 0.9800 . ?
C5A C6A 1.499(15) . ?
C5A C7A 1.476(16) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.455(16) . ?
C15A C17A 1.466(17) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
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 174.2(8) . . . . ?
U1 P1 C8 C9 6.8(10) . . . . ?
U1 P1 C8 C10 130.9(7) . . . . ?
U1 P1 C5 C6 129.9(17) . . . . ?
U1 P1 C5 C7 -101.4(16) . . . . ?
U1 P1 C5A C6A 18(2) . . . . ?
U1 P1 C5A C7A -108.2(16) . . . . ?
U1 N1 C3 C4 -49.7(8) . . . . ?
U1 P2 N8 C14 173.3(9) . . . . ?
U1 P2 C18 C19 1.5(12) . . . . ?
U1 P2 C18 C20 120.1(8) . . . . ?
U1 P2 C15 C16 -98.4(15) . . . . ?
U1 P2 C15 C17 134.1(17) . . . . ?
U1 P2 C15A C16A -110(2) . . . . ?
U1 P2 C15A C17A 25(3) . . . . ?
U1 N2 C4 C3 -13.5(11) . . . . ?
U1 N7 C13 C14 -50.4(8) . . . . ?
U1 N8 C14 C13 -11.8(12) . . . . ?
P1 N2 C4 C3 174.2(7) . . . . ?
C1 N1 C3 C4 -172.9(7) . . . . ?
N1 C3 C4 N2 45.6(10) . . . . ?
P2 N8 C14 C13 177.1(7) . . . . ?
N2 P1 C8 C9 56.2(9) . . . . ?
N2 P1 C8 C10 -179.7(7) . . . . ?
N2 P1 C5 C6 80.0(19) . . . . ?
N2 P1 C5 C7 -151.2(15) . . . . ?
N2 P1 C5A C6A -30.7(19) . . . . ?
N2 P1 C5A C7A -157.1(16) . . . . ?
C2 N1 C3 C4 70.8(9) . . . . ?
N7 C13 C14 N8 45.4(11) . . . . ?
N8 P2 C18 C19 53.2(11) . . . . ?
N8 P2 C18 C20 171.9(8) . . . . ?
N8 P2 C15 C16 -148.5(14) . . . . ?
N8 P2 C15 C17 84.0(19) . . . . ?
N8 P2 C15A C16A -161(2) . . . . ?
N8 P2 C15A C17A -26(3) . . . . ?
C8 P1 N2 U1 -127.2(4) . . . . ?
C8 P1 N2 C4 46.9(8) . . . . ?
C8 P1 C5 C6 -39(2) . . . . ?
C8 P1 C5 C7 89.7(15) . . . . ?
C8 P1 C5A C6A -140.7(17) . . . . ?
C8 P1 C5A C7A 92.9(17) . . . . ?
C11 N7 C13 C14 -174.0(8) . . . . ?
C12 N7 C13 C14 68.3(9) . . . . ?
C18 P2 N8 U1 -126.7(4) . . . . ?
C18 P2 N8 C14 46.5(9) . . . . ?
C18 P2 C15 C16 92.7(15) . . . . ?
C18 P2 C15 C17 -35(2) . . . . ?
C18 P2 C15A C16A 87(2) . . . . ?
C18 P2 C15A C17A -138(2) . . . . ?
C5 P1 N2 U1 108.0(6) . . . . ?
C5 P1 N2 C4 -77.8(9) . . . . ?
C5 P1 C8 C9 173.7(10) . . . . ?
C5 P1 C8 C10 -62.3(11) . . . . ?
C15 P2 N8 U1 111.4(6) . . . . ?
C15 P2 N8 C14 -75.4(10) . . . . ?
C15 P2 C18 C19 168.3(11) . . . . ?
C15 P2 C18 C20 -73.0(11) . . . . ?
C5A P1 N2 U1 133.0(7) . . . . ?
C5A P1 N2 C4 -52.9(10) . . . . ?
C5A P1 C8 C9 167.4(10) . . . . ?
C5A P1 C8 C10 -68.5(10) . . . . ?
C15A P2 N8 U1 133.0(11) . . . . ?
C15A P2 N8 C14 -53.8(14) . . . . ?
C15A P2 C18 C19 165.6(13) . . . . ?
C15A P2 C18 C20 -75.8(12) . . . . ?
