# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_auf3
_database_code_depnum_ccdc_archive 'CCDC 2481655'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-08-20 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2.66 N1.34 O6.02 U, C28 H62 P2'
_chemical_formula_sum            'C28 H62 Br2.66 N1.34 O6.02 P2 U'
_chemical_formula_weight         1026.40
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.1103(7)
_cell_length_b                   15.2774(6)
_cell_length_c                   16.2613(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.3210(10)
_cell_angle_gamma                90
_cell_volume                     3986.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      2.520
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    6.854
_exptl_absorpt_correction_T_max  0.4935
_exptl_absorpt_correction_T_min  0.2502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.5070.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2011
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7989
_reflns_number_total             10101
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.982
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         10101
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.0512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-N2 \\sim O8-N2 \\sim O6-N2
 with sigma of 0.02
 O9-N3 \\sim O10-N3 \\sim O11-N3
 with sigma of 0.02
3. Restrained planarity
 N3, O11, O9, O10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(Br2) = Uanis(N2)
Uanis(Br3) = Uanis(N3)
5. Rigid body (RIGU) restrains
 O7, N2, O8, O6
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O9, N3, O10, O11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: Br2(0.86) Br3(0.8) O9(0.2) O11(0.2) O10(0.2) N3(0.2) O6(0.14)
 O7(0.14) O8(0.14) N2(0.14)
7.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C21(H21A,H21B), C18(H18A,H18B), C4(H4A,H4B), C1(H1A,H1B),
 C23(H23A,H23B), C9(H9A,H9B), C2(H2A,H2B), C13(H13A,H13B), C3(H3A,H3B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C22(H22A,H22B), C19(H19A,H19B),
  C11(H11A,H11B), C5(H5A,H5B), C14(H14A,H14B), C6(H6A,H6B), C7(H7A,H7B),
 C15(H15A,H15B), C10(H10A,H10B)
7.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24741(2) 0.10552(2) 0.75545(2) 0.02074(5) Uani 1 1 d . . . . .
Br1 Br 0.07359(3) 0.14056(3) 0.67729(3) 0.03002(11) Uani 1 1 d . . . . .
Br2 Br 0.42538(4) 0.11627(4) 0.82675(4) 0.02622(13) Uani 0.86 1 d . . P A 1
Br3 Br 0.26560(5) 0.28998(4) 0.73112(5) 0.03530(17) Uani 0.8 1 d . . P A 1
P2 P 0.11340(7) 0.14770(8) 0.41858(7) 0.0193(2) Uani 1 1 d . . . . .
P1 P 0.47951(8) 0.30505(8) 0.63323(8) 0.0214(2) Uani 1 1 d . . . . .
O4 O 0.2999(2) -0.0461(2) 0.8032(2) 0.0317(8) Uani 1 1 d . . . . .
O3 O 0.1697(2) -0.0371(2) 0.7259(2) 0.0297(8) Uani 1 1 d . . . . .
O1 O 0.2574(2) 0.0876(2) 0.6526(2) 0.0255(7) Uani 1 1 d . . . . .
O2 O 0.2385(2) 0.1195(2) 0.8588(2) 0.0355(9) Uani 1 1 d . . . . .
N1 N 0.2319(3) -0.0854(3) 0.7659(3) 0.0297(9) Uani 1 1 d . . . . .
O5 O 0.2255(3) -0.1646(2) 0.7678(3) 0.0540(12) Uani 1 1 d . . . . .
C17 C 0.1018(3) 0.0430(3) 0.4647(3) 0.0220(9) Uani 1 1 d . . . . .
H17A H 0.122189 0.049165 0.529331 0.026 Uiso 1 1 calc R U . . .
H17B H 0.041570 0.029460 0.445686 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0379(3) 0.2186(3) 0.4376(3) 0.0220(9) Uani 1 1 d . . . . .
H21A H -0.018381 0.198148 0.401139 0.026 Uiso 1 1 calc R U . . .
H21B H 0.042505 0.212709 0.499791 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1457(3) -0.0352(3) 0.4423(3) 0.0270(10) Uani 1 1 d . . . . .
H18A H 0.205411 -0.021323 0.455763 0.032 Uiso 1 1 calc R U . . .
H18B H 0.120782 -0.048053 0.378794 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2138(3) 0.1969(3) 0.4710(3) 0.0223(9) Uani 1 1 d . . . . .
H4A H 0.213785 0.254665 0.443296 0.027 Uiso 1 1 calc R U . . .
H4B H 0.220565 0.207845 0.533100 0.027 Uiso 1 1 calc R U . . .
C1 C 0.3921(3) 0.2322(3) 0.5947(3) 0.0238(10) Uani 1 1 d . . . . .
H1A H 0.404400 0.179378 0.632360 0.029 Uiso 1 1 calc R U . . .
H1B H 0.343147 0.261304 0.601964 0.029 Uiso 1 1 calc R U . . .
C23 C -0.0308(3) 0.3664(3) 0.4190(4) 0.0359(12) Uani 1 1 d . . . . .
H23A H -0.045431 0.347346 0.470028 0.043 Uiso 1 1 calc R U . . .
H23B H -0.016330 0.429291 0.426719 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5687(3) 0.2575(3) 0.6157(3) 0.0255(10) Uani 1 1 d . . . . .
H9A H 0.556433 0.251161 0.551880 0.031 Uiso 1 1 calc R U . . .
H9B H 0.616528 0.297952 0.638778 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3686(3) 0.2032(3) 0.4990(3) 0.0234(10) Uani 1 1 d . . . . .
H2A H 0.359150 0.255674 0.461045 0.028 Uiso 1 1 calc R U . . .
H2B H 0.415640 0.170033 0.492036 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5013(3) 0.3214(3) 0.7486(3) 0.0272(10) Uani 1 1 d . . . . .
H13A H 0.454385 0.353697 0.756641 0.033 Uiso 1 1 calc R U . . .
H13B H 0.504976 0.263560 0.777199 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2904(3) 0.1461(3) 0.4692(3) 0.0226(9) Uani 1 1 d . . . . .
H3A H 0.299146 0.094480 0.508064 0.027 Uiso 1 1 calc R U . . .
H3B H 0.280515 0.124977 0.408832 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0929(3) 0.1373(3) 0.3032(3) 0.0228(9) Uani 1 1 d . . . . .
H25A H 0.100053 0.195170 0.279371 0.027 Uiso 1 1 calc R U . . .
H25B H 0.134441 0.096950 0.293969 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0056(3) 0.1031(3) 0.2523(3) 0.0264(10) Uani 1 1 d . . . . .
H26A H -0.001646 0.044850 0.275371 0.032 Uiso 1 1 calc R U . . .
H26B H -0.036196 0.143148 0.261315 0.032 Uiso 1 1 calc R U . . .
C27 C -0.0098(3) 0.0956(3) 0.1549(3) 0.0309(11) Uani 1 1 d . . . . .
H27A H 0.033012 0.057097 0.145760 0.037 Uiso 1 1 calc R U . . .
H27B H -0.004730 0.154171 0.131146 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0453(3) 0.3153(3) 0.4183(3) 0.0310(11) Uani 1 1 d . . . . .
H22A H 0.095810 0.339998 0.462952 0.037 Uiso 1 1 calc R U . . .
H22B H 0.051344 0.321463 0.360245 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1374(3) -0.1150(3) 0.4951(3) 0.0307(11) Uani 1 1 d . . . . .
H19A H 0.169746 -0.104667 0.557798 0.037 Uiso 1 1 calc R U . . .
H19B H 0.078151 -0.121979 0.489160 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6741(3) 0.1325(3) 0.6535(4) 0.0350(12) Uani 1 1 d . . . . .
H11A H 0.669578 0.130241 0.591209 0.042 Uiso 1 1 calc R U . . .
H11B H 0.720163 0.172930 0.684379 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4564(3) 0.4070(3) 0.5754(3) 0.0253(10) Uani 1 1 d . . . . .
H5A H 0.508623 0.441082 0.589642 0.030 Uiso 1 1 calc R U . . .
H5B H 0.436378 0.394678 0.511652 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5830(3) 0.3723(3) 0.7945(3) 0.0349(12) Uani 1 1 d . . . . .
H14A H 0.630040 0.339894 0.786729 0.042 Uiso 1 1 calc R U . . .
H14B H 0.579505 0.430068 0.765809 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6950(3) 0.0419(4) 0.6931(4) 0.0442(14) Uani 1 1 d . . . . .
H12A H 0.650798 0.000949 0.661131 0.066 Uiso 1 1 calc R U . . .
H12B H 0.699568 0.043658 0.754843 0.066 Uiso 1 1 calc R U . . .
H12C H 0.748065 0.022585 0.688878 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3916(3) 0.4633(3) 0.5953(3) 0.0305(11) Uani 1 1 d . . . . .
H6A H 0.415435 0.486342 0.655841 0.037 Uiso 1 1 calc R U . . .
H6B H 0.342535 0.426971 0.591435 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3644(3) 0.5395(3) 0.5308(3) 0.0373(13) Uani 1 1 d . . . . .
H7A H 0.414515 0.568683 0.526516 0.045 Uiso 1 1 calc R U . . .
H7B H 0.331687 0.516374 0.471998 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6012(4) 0.3864(4) 0.8925(3) 0.0377(13) Uani 1 1 d . . . . .
H15A H 0.599534 0.329149 0.920353 0.045 Uiso 1 1 calc R U . . .
H15B H 0.658271 0.410280 0.919386 0.045 Uiso 1 1 calc R U . . .
C28 C -0.0967(3) 0.0582(3) 0.1053(3) 0.0344(12) Uani 1 1 d . . . . .
H28A H -0.102948 0.048766 0.043754 0.052 Uiso 1 1 calc R U . . .
H28B H -0.139236 0.099510 0.108790 0.052 Uiso 1 1 calc R U . . .
H28C H -0.103370 0.002338 0.131818 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5934(3) 0.1683(3) 0.6592(4) 0.0332(12) Uani 1 1 d . . . . .
H10A H 0.599141 0.173164 0.721726 0.040 Uiso 1 1 calc R U . . .
H10B H 0.548054 0.126098 0.631191 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1675(4) -0.1994(3) 0.4664(4) 0.0470(15) Uani 1 1 d . . . . .
H20A H 0.135085 -0.210755 0.404593 0.071 Uiso 1 1 calc R U . . .
H20B H 0.160173 -0.248054 0.502330 0.071 Uiso 1 1 calc R U . . .
H20C H 0.226595 -0.193784 0.473779 0.071 Uiso 1 1 calc R U . . .
C24 C -0.1052(4) 0.3553(5) 0.3379(4) 0.062(2) Uani 1 1 d . . . . .
H24A H -0.092607 0.377745 0.287439 0.094 Uiso 1 1 calc R U . . .
H24B H -0.152256 0.387788 0.343950 0.094 Uiso 1 1 calc R U . . .
H24C H -0.119505 0.293055 0.329091 0.094 Uiso 1 1 calc R U . . .
C8 C 0.3126(4) 0.6059(4) 0.5576(4) 0.0534(17) Uani 1 1 d . . . . .
H8A H 0.291409 0.649688 0.511039 0.080 Uiso 1 1 calc R U . . .
H8B H 0.347094 0.634859 0.611837 0.080 Uiso 1 1 calc R U . . .
H8C H 0.265687 0.576435 0.567251 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5417(4) 0.4466(5) 0.9111(4) 0.0571(18) Uani 1 1 d . . . . .
H16A H 0.485484 0.421686 0.887913 0.086 Uiso 1 1 calc R U . . .
H16B H 0.542441 0.503258 0.883160 0.086 Uiso 1 1 calc R U . . .
H16C H 0.557745 0.454710 0.974641 0.086 Uiso 1 1 calc R U . . .
O9 O 0.2489(11) 0.2503(11) 0.7796(12) 0.034(4) Uani 0.2 1 d D . P A 2
O11 O 0.2135(14) 0.2989(14) 0.6409(13) 0.054(5) Uani 0.2 1 d D . P A 2
O10 O 0.2936(16) 0.3764(13) 0.7434(16) 0.063(6) Uani 0.2 1 d D . P A 2
N3 N 0.2487(13) 0.3092(12) 0.7237(13) 0.03530(17) Uani 0.2 1 d D . P A 2
O6 O 0.3853(16) 0.1031(17) 0.8538(16) 0.035(5) Uani 0.14 1 d D . P A 2
O7 O 0.4553(15) 0.1112(14) 0.7837(14) 0.026(4) Uani 0.14 1 d D . P A 2
O8 O 0.4936(17) 0.1835(17) 0.8953(16) 0.040(6) Uani 0.14 1 d D . P A 2
N2 N 0.4435(19) 0.138(2) 0.8449(19) 0.02622(13) Uani 0.14 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Br1 2.8500(5) . ?
U1 Br2 2.8621(6) . ?
U1 Br3 2.8777(7) . ?
U1 O4 2.508(3) . ?
U1 O3 2.510(3) . ?
U1 O1 1.760(3) . ?
U1 O2 1.753(3) . ?
U1 O9 2.246(17) . ?
U1 O6 2.35(2) . ?
P2 C17 1.806(4) . ?
P2 C21 1.793(4) . ?
P2 C4 1.797(4) . ?
P2 C25 1.793(4) . ?
P1 C1 1.794(4) . ?
P1 C9 1.800(5) . ?
P1 C13 1.798(5) . ?
P1 C5 1.791(5) . ?
O4 N1 1.261(5) . ?
O3 N1 1.273(5) . ?
N1 O5 1.216(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.527(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.533(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.521(7) . ?
C23 C24 1.490(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.547(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.527(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.535(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(8) . ?
C11 C10 1.517(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.529(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.528(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.508(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.479(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O9 N3 1.278(16) . ?
O11 N3 1.280(16) . ?
O10 N3 1.255(16) . ?
O6 N2 1.182(19) . ?
O7 N2 1.157(19) . ?
O8 N2 1.185(18) . ?

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
Br1 U1 Br2 165.604(18) . . ?
Br1 U1 Br3 84.299(19) . . ?
Br2 U1 Br3 81.31(2) . . ?
O4 U1 Br1 121.16(8) . . ?
O4 U1 Br2 73.23(8) . . ?
O4 U1 Br3 154.54(8) . . ?
O4 U1 O3 50.69(11) . . ?
O3 U1 Br1 71.12(7) . . ?
O3 U1 Br2 123.06(7) . . ?
O3 U1 Br3 154.03(8) . . ?
O1 U1 Br1 92.06(10) . . ?
O1 U1 Br2 87.32(10) . . ?
O1 U1 Br3 88.33(10) . . ?
O1 U1 O4 90.48(13) . . ?
O1 U1 O3 84.42(13) . . ?
O1 U1 O9 108.7(4) . . ?
O1 U1 O6 103.8(7) . . ?
O2 U1 Br1 88.82(12) . . ?
O2 U1 Br2 92.27(12) . . ?
O2 U1 Br3 93.55(12) . . ?
O2 U1 O4 87.52(14) . . ?
O2 U1 O3 94.17(14) . . ?
O2 U1 O1 177.99(15) . . ?
O2 U1 O9 73.2(4) . . ?
O2 U1 O6 75.6(7) . . ?
O9 U1 Br1 80.8(4) . . ?
O9 U1 O4 151.0(5) . . ?
O9 U1 O3 149.5(4) . . ?
O9 U1 O6 87.1(8) . . ?
O6 U1 Br1 162.5(7) . . ?
O6 U1 O4 66.9(6) . . ?
O6 U1 O3 117.2(6) . . ?
C21 P2 C17 105.9(2) . . ?
C21 P2 C4 107.0(2) . . ?
C4 P2 C17 113.5(2) . . ?
C25 P2 C17 110.3(2) . . ?
C25 P2 C21 110.1(2) . . ?
C25 P2 C4 109.9(2) . . ?
C1 P1 C9 110.1(2) . . ?
C1 P1 C13 107.2(2) . . ?
C13 P1 C9 109.9(2) . . ?
C5 P1 C1 110.5(2) . . ?
C5 P1 C9 108.2(2) . . ?
C5 P1 C13 110.8(2) . . ?
N1 O4 U1 96.9(3) . . ?
N1 O3 U1 96.5(3) . . ?
O4 N1 U1 57.9(2) . . ?
O4 N1 O3 115.9(4) . . ?
O3 N1 U1 58.1(2) . . ?
O5 N1 U1 178.2(4) . . ?
O5 N1 O4 122.6(4) . . ?
O5 N1 O3 121.5(4) . . ?
P2 C17 H17A 107.9 . . ?
P2 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 P2 117.4(3) . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
P2 C21 H21A 108.4 . . ?
P2 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 P2 115.7(3) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 110.0(4) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
P2 C4 H4A 107.9 . . ?
P2 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C3 C4 P2 117.5(3) . . ?
C3 C4 H4A 107.9 . . ?
C3 C4 H4B 107.9 . . ?
P1 C1 H1A 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 P1 115.2(3) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H23A C23 H23B 107.7 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C24 C23 C22 113.9(5) . . ?
P1 C9 H9A 108.8 . . ?
P1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 P1 113.7(3) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.3(4) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
P1 C13 H13A 108.9 . . ?
P1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 P1 113.5(3) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 C4 111.4(4) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
P2 C25 H25A 108.9 . . ?
P2 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 P2 113.4(3) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 111.9(4) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.2(4) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 C21 111.3(4) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.4(4) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C12 C11 C10 112.9(4) . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
P1 C5 H5A 108.5 . . ?
P1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 P1 115.0(3) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.4(4) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.8(4) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 112.6(5) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.3(5) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 C9 113.9(4) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
N3 O9 U1 124.9(14) . . ?
O9 N3 O11 123(2) . . ?
O10 N3 O9 123(2) . . ?
O10 N3 O11 113(2) . . ?
N2 O6 U1 127(2) . . ?
O6 N2 O8 128(3) . . ?
O7 N2 O6 111(3) . . ?
O7 N2 O8 120(3) . . ?

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 O4 N1 O3 -2.4(4) . . . . ?
U1 O4 N1 O5 177.9(4) . . . . ?
U1 O3 N1 O4 2.4(4) . . . . ?
U1 O3 N1 O5 -177.9(4) . . . . ?
U1 O9 N3 O11 31(3) . . . . ?
U1 O9 N3 O10 -137.6(19) . . . . ?
U1 O6 N2 O7 -61(5) . . . . ?
U1 O6 N2 O8 130(4) . . . . ?
P2 C17 C18 C19 173.5(3) . . . . ?
P2 C21 C22 C23 168.7(4) . . . . ?
P2 C4 C3 C2 168.4(3) . . . . ?
P2 C25 C26 C27 179.6(3) . . . . ?
P1 C1 C2 C3 -176.3(3) . . . . ?
P1 C9 C10 C11 -173.4(3) . . . . ?
P1 C13 C14 C15 179.8(4) . . . . ?
P1 C5 C6 C7 -169.2(3) . . . . ?
C17 P2 C21 C22 170.0(3) . . . . ?
C17 P2 C4 C3 60.0(4) . . . . ?
C17 P2 C25 C26 59.1(4) . . . . ?
C17 C18 C19 C20 170.9(4) . . . . ?
C21 P2 C17 C18 168.0(3) . . . . ?
C21 P2 C4 C3 176.4(3) . . . . ?
C21 P2 C25 C26 -57.4(4) . . . . ?
C4 P2 C17 C18 -74.9(4) . . . . ?
C4 P2 C21 C22 48.7(4) . . . . ?
C4 P2 C25 C26 -175.1(3) . . . . ?
C1 P1 C9 C10 -57.1(4) . . . . ?
C1 P1 C13 C14 171.8(4) . . . . ?
C1 P1 C5 C6 69.0(4) . . . . ?
C1 C2 C3 C4 63.8(5) . . . . ?
C9 P1 C1 C2 -55.0(4) . . . . ?
C9 P1 C13 C14 52.1(4) . . . . ?
C9 P1 C5 C6 -170.3(3) . . . . ?
C13 P1 C1 C2 -174.6(3) . . . . ?
C13 P1 C9 C10 60.8(4) . . . . ?
C13 P1 C5 C6 -49.7(4) . . . . ?
C13 C14 C15 C16 -68.0(6) . . . . ?
C25 P2 C17 C18 48.9(4) . . . . ?
C25 P2 C21 C22 -70.8(4) . . . . ?
C25 P2 C4 C3 -64.0(4) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C5 P1 C1 C2 64.6(4) . . . . ?
C5 P1 C9 C10 -178.0(3) . . . . ?
C5 P1 C13 C14 -67.5(4) . . . . ?
C5 C6 C7 C8 -169.5(4) . . . . ?
C12 C11 C10 C9 -177.1(4) . . . . ?
C24 C23 C22 C21 -77.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_af882
_database_code_depnum_ccdc_archive 'CCDC 2498070'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'N4 O14 U, C26 H58 P2'
_chemical_formula_sum            'C26 H58 N4 O14 P2 U'
_chemical_formula_weight         950.73
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5385(11)
_cell_length_b                   14.5329(10)
_cell_length_c                   20.9539(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.168(3)
_cell_angle_gamma                90
_cell_volume                     3817.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.473
_cell_measurement_theta_min      2.342
_shelx_estimated_absorpt_T_max   0.473
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.4079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         1.705
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART Photon II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8515
_reflns_number_total             11617
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         11617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+4.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53219(2) 0.66322(2) 0.27133(2) 0.01137(5) Uani 1 1 d . . . . .
O1 O 0.5035(3) 0.7809(2) 0.26495(15) 0.0174(7) Uani 1 1 d . . . . .
O2 O 0.5829(2) 0.5508(2) 0.28287(15) 0.0163(7) Uani 1 1 d . . . . .
O3 O 0.6260(3) 0.6582(2) 0.16468(16) 0.0236(8) Uani 1 1 d . . . . .
O4 O 0.7166(2) 0.7140(2) 0.24370(15) 0.0178(7) Uani 1 1 d . . . . .
O5 O 0.7920(3) 0.6974(3) 0.15164(17) 0.0304(9) Uani 1 1 d . . . . .
O6 O 0.6605(3) 0.7035(2) 0.36094(15) 0.0177(7) Uani 1 1 d . . . . .
O7 O 0.5025(3) 0.6672(2) 0.38972(16) 0.0224(8) Uani 1 1 d . . . . .
O8 O 0.6265(3) 0.6926(2) 0.46231(16) 0.0289(9) Uani 1 1 d . . . . .
O9 O 0.4070(2) 0.6643(2) 0.17904(15) 0.0129(6) Uani 1 1 d . . . . .
O10 O 0.3564(3) 0.5869(3) 0.09457(17) 0.0296(9) Uani 1 1 d . . . . .
O11 O 0.4554(3) 0.5223(2) 0.16869(17) 0.0241(8) Uani 1 1 d . . . . .
O12 O 0.3710(2) 0.5756(2) 0.30403(16) 0.0198(7) Uani 1 1 d . . . . .
O13 O 0.2084(2) 0.5989(2) 0.33452(16) 0.0230(8) Uani 1 1 d . . . . .
O14 O 0.3070(3) 0.7136(2) 0.30523(17) 0.0257(8) Uani 1 1 d . . . . .
N1 N 0.7137(3) 0.6902(3) 0.18509(19) 0.0175(8) Uani 1 1 d . . . . .
N2 N 0.5979(3) 0.6884(3) 0.40653(18) 0.0179(9) Uani 1 1 d . . . . .
N3 N 0.4063(3) 0.5894(3) 0.14589(18) 0.0153(8) Uani 1 1 d . . . . .
N4 N 0.2928(3) 0.6300(3) 0.31518(17) 0.0137(8) Uani 1 1 d . . . . .
P1 P 0.42623(9) 0.32427(7) 0.34267(5) 0.0081(2) Uani 1 1 d . . . . .
P2 P 0.51920(9) 0.30760(8) 0.13729(5) 0.0088(2) Uani 1 1 d . . . . .
C1 C 0.5017(3) 0.3334(3) 0.26983(19) 0.0109(8) Uani 1 1 d . . . . .
H1A H 0.533734 0.395602 0.268045 0.013 Uiso 1 1 calc R U . . .
H1B H 0.560944 0.288389 0.271952 0.013 Uiso 1 1 calc R U . . .
C2 C 0.4374(3) 0.3170(3) 0.20798(19) 0.0099(8) Uani 1 1 d . . . . .
H2A H 0.386352 0.368386 0.201751 0.012 Uiso 1 1 calc R U . . .
H2B H 0.395454 0.259740 0.212452 0.012 Uiso 1 1 calc R U . . .
C3 C 0.2884(3) 0.3545(3) 0.3300(2) 0.0106(8) Uani 1 1 d . . . . .
H3A H 0.283532 0.419895 0.317041 0.013 Uiso 1 1 calc R U . . .
H3B H 0.258012 0.316712 0.294766 0.013 Uiso 1 1 calc R U . . .
C4 C 0.2226(3) 0.3396(3) 0.3902(2) 0.0128(9) Uani 1 1 d . . . . .
H4A H 0.221756 0.273207 0.400814 0.015 Uiso 1 1 calc R U . . .
H4B H 0.256940 0.372640 0.426496 0.015 Uiso 1 1 calc R U . . .
C5 C 0.1085(3) 0.3735(3) 0.3815(2) 0.0152(9) Uani 1 1 d . . . . .
H5A H 0.108598 0.441261 0.376702 0.018 Uiso 1 1 calc R U . . .
H5B H 0.076939 0.346602 0.342050 0.018 Uiso 1 1 calc R U . . .
C6 C 0.0410(4) 0.3473(4) 0.4378(3) 0.0335(14) Uani 1 1 d . . . . .
H6A H -0.031348 0.371592 0.431384 0.050 Uiso 1 1 calc R U . . .
H6B H 0.072576 0.373292 0.476992 0.050 Uiso 1 1 calc R U . . .
H6C H 0.038090 0.280148 0.441444 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4837(3) 0.4007(3) 0.4016(2) 0.0102(8) Uani 1 1 d . . . . .
H7A H 0.469515 0.464753 0.387838 0.012 Uiso 1 1 calc R U . . .
H7B H 0.446310 0.391038 0.442251 0.012 Uiso 1 1 calc R U . . .
C8 C 0.6031(3) 0.3904(3) 0.4146(2) 0.0122(9) Uani 1 1 d . . . . .
H8A H 0.642650 0.415154 0.377928 0.015 Uiso 1 1 calc R U . . .
H8B H 0.621050 0.324373 0.419072 0.015 Uiso 1 1 calc R U . . .
C9 C 0.6374(3) 0.4415(3) 0.4752(2) 0.0146(9) Uani 1 1 d . . . . .
H9A H 0.621170 0.507715 0.469741 0.018 Uiso 1 1 calc R U . . .
H9B H 0.594777 0.418498 0.511165 0.018 Uiso 1 1 calc R U . . .
C10 C 0.7551(4) 0.4308(3) 0.4923(2) 0.0195(10) Uani 1 1 d . . . . .
H10A H 0.797877 0.461430 0.459951 0.029 Uiso 1 1 calc R U . . .
H10B H 0.773437 0.365246 0.493843 0.029 Uiso 1 1 calc R U . . .
H10C H 0.769906 0.458732 0.534104 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4358(3) 0.2073(3) 0.3715(2) 0.0094(8) Uani 1 1 d . . . . .
H11A H 0.512059 0.190395 0.376072 0.011 Uiso 1 1 calc R U . . .
H11B H 0.404107 0.203987 0.414299 0.011 Uiso 1 1 calc R U . . .
C12 C 0.3800(3) 0.1377(3) 0.3278(2) 0.0113(8) Uani 1 1 d . . . . .
H12A H 0.404263 0.146721 0.283581 0.014 Uiso 1 1 calc R U . . .
H12B H 0.302149 0.148753 0.328177 0.014 Uiso 1 1 calc R U . . .
C13 C 0.4027(4) 0.0387(3) 0.3482(2) 0.0171(10) Uani 1 1 d . . . . .
H13A H 0.378740 0.029534 0.392527 0.020 Uiso 1 1 calc R U . . .
H13B H 0.480478 0.027284 0.347560 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3453(4) -0.0306(3) 0.3039(2) 0.0194(10) Uani 1 1 d . . . . .
H14A H 0.369791 -0.022398 0.260189 0.029 Uiso 1 1 calc R U . . .
H14B H 0.268122 -0.020129 0.305109 0.029 Uiso 1 1 calc R U . . .
H14C H 0.361330 -0.093348 0.318274 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5495(4) 0.1889(3) 0.1214(2) 0.0128(9) Uani 1 1 d . . . . .
H15A H 0.488228 0.161732 0.097601 0.015 Uiso 1 1 calc R U . . .
H15B H 0.611643 0.186921 0.093039 0.015 Uiso 1 1 calc R U . . .
C16 C 0.5742(3) 0.1278(3) 0.1797(2) 0.0119(9) Uani 1 1 d . . . . .
H16A H 0.621355 0.161740 0.209945 0.014 Uiso 1 1 calc R U . . .
H16B H 0.507022 0.113699 0.201626 0.014 Uiso 1 1 calc R U . . .
C17 C 0.6278(4) 0.0387(3) 0.1611(2) 0.0169(10) Uani 1 1 d . . . . .
H17A H 0.696333 0.052832 0.140644 0.020 Uiso 1 1 calc R U . . .
H17B H 0.581947 0.006036 0.129485 0.020 Uiso 1 1 calc R U . . .
C18 C 0.6489(4) -0.0242(3) 0.2181(3) 0.0300(13) Uani 1 1 d . . . . .
H18A H 0.687083 -0.079214 0.204131 0.045 Uiso 1 1 calc R U . . .
H18B H 0.580843 -0.042363 0.236599 0.045 Uiso 1 1 calc R U . . .
H18C H 0.692190 0.008482 0.250283 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6417(3) 0.3710(3) 0.1484(2) 0.0112(8) Uani 1 1 d . . . . .
H19A H 0.625131 0.432740 0.165593 0.013 Uiso 1 1 calc R U . . .
H19B H 0.687494 0.338802 0.180251 0.013 Uiso 1 1 calc R U . . .
C20 C 0.7033(3) 0.3822(3) 0.0862(2) 0.0123(9) Uani 1 1 d . . . . .
H20A H 0.717885 0.320610 0.068134 0.015 Uiso 1 1 calc R U . . .
H20B H 0.658791 0.416582 0.054835 0.015 Uiso 1 1 calc R U . . .
C21 C 0.8083(3) 0.4329(3) 0.0972(2) 0.0154(9) Uani 1 1 d . . . . .
H21A H 0.793524 0.497092 0.110095 0.018 Uiso 1 1 calc R U . . .
H21B H 0.849159 0.402880 0.132353 0.018 Uiso 1 1 calc R U . . .
C22 C 0.8747(4) 0.4332(3) 0.0374(2) 0.0194(10) Uani 1 1 d . . . . .
H22A H 0.832787 0.459476 0.001889 0.029 Uiso 1 1 calc R U . . .
H22B H 0.895232 0.370030 0.026915 0.029 Uiso 1 1 calc R U . . .
H22C H 0.938993 0.470376 0.044881 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4444(3) 0.3507(3) 0.06934(19) 0.0103(8) Uani 1 1 d . . . . .
H23A H 0.448781 0.418710 0.068896 0.012 Uiso 1 1 calc R U . . .
H23B H 0.476994 0.327641 0.029799 0.012 Uiso 1 1 calc R U . . .
C24 C 0.3271(3) 0.3220(3) 0.0697(2) 0.0152(9) Uani 1 1 d . . . . .
H24A H 0.322639 0.254689 0.076197 0.018 Uiso 1 1 calc R U . . .
H24B H 0.291867 0.352324 0.105983 0.018 Uiso 1 1 calc R U . . .
C25 C 0.2680(4) 0.3475(3) 0.0078(2) 0.0175(10) Uani 1 1 d . . . . .
H25A H 0.280739 0.413215 -0.001982 0.021 Uiso 1 1 calc R U . . .
H25B H 0.296267 0.310394 -0.027726 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1495(4) 0.3308(4) 0.0128(2) 0.0228(11) Uani 1 1 d . . . . .
H26A H 0.113348 0.350182 -0.026840 0.034 Uiso 1 1 calc R U . . .
H26B H 0.121843 0.366237 0.048651 0.034 Uiso 1 1 calc R U . . .
H26C H 0.136591 0.265118 0.019907 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.752(3) . ?
U1 O2 1.768(3) . ?
U1 O3 2.548(3) . ?
U1 O4 2.507(3) . ?
U1 O6 2.517(3) . ?
U1 O7 2.517(3) . ?
U1 O9 2.466(3) . ?
U1 O12 2.497(3) . ?
O3 N1 1.261(5) . ?
O4 N1 1.276(5) . ?
O5 N1 1.222(5) . ?
O6 N2 1.269(5) . ?
O7 N2 1.277(5) . ?
O8 N2 1.217(5) . ?
O9 N3 1.291(5) . ?
O10 N3 1.234(5) . ?
O11 N3 1.244(5) . ?
O12 N4 1.285(5) . ?
O13 N4 1.227(5) . ?
O14 N4 1.245(5) . ?
P1 C1 1.817(4) . ?
P1 C3 1.797(4) . ?
P1 C7 1.800(4) . ?
P1 C11 1.807(4) . ?
P2 C2 1.824(4) . ?
P2 C15 1.798(4) . ?
P2 C19 1.802(4) . ?
P2 C23 1.802(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.538(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.538(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.536(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.527(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.511(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O1 U1 O2 170.11(14) . . ?
O1 U1 O3 93.38(13) . . ?
O1 U1 O4 83.33(13) . . ?
O1 U1 O6 87.54(13) . . ?
O1 U1 O7 91.06(13) . . ?
O1 U1 O9 78.88(12) . . ?
O1 U1 O12 110.65(13) . . ?
O2 U1 O3 85.53(13) . . ?
O2 U1 O4 88.45(13) . . ?
O2 U1 O6 83.71(12) . . ?
O2 U1 O7 86.94(13) . . ?
O2 U1 O9 109.55(12) . . ?
O2 U1 O12 77.40(12) . . ?
O4 U1 O3 50.29(10) . . ?
O4 U1 O6 61.64(10) . . ?
O4 U1 O7 112.12(11) . . ?
O6 U1 O3 111.19(10) . . ?
O7 U1 O3 161.00(11) . . ?
O7 U1 O6 50.54(11) . . ?
O9 U1 O3 67.06(10) . . ?
O9 U1 O4 113.10(10) . . ?
O9 U1 O6 166.08(10) . . ?
O9 U1 O7 131.94(11) . . ?
O9 U1 O12 73.30(11) . . ?
O12 U1 O3 128.09(11) . . ?
O12 U1 O4 165.82(11) . . ?
O12 U1 O6 115.02(11) . . ?
O12 U1 O7 66.70(11) . . ?
N1 O3 U1 96.1(2) . . ?
N1 O4 U1 97.7(2) . . ?
N2 O6 U1 97.2(3) . . ?
N2 O7 U1 97.0(2) . . ?
N3 O9 U1 114.4(2) . . ?
N4 O12 U1 111.1(3) . . ?
O3 N1 U1 58.8(2) . . ?
O3 N1 O4 115.8(4) . . ?
O4 N1 U1 57.0(2) . . ?
O5 N1 U1 176.1(3) . . ?
O5 N1 O3 122.8(4) . . ?
O5 N1 O4 121.4(4) . . ?
O6 N2 U1 57.6(2) . . ?
O6 N2 O7 115.1(4) . . ?
O7 N2 U1 57.7(2) . . ?
O8 N2 U1 175.7(3) . . ?
O8 N2 O6 122.6(4) . . ?
O8 N2 O7 122.2(4) . . ?
O10 N3 O9 119.5(4) . . ?
O10 N3 O11 123.3(4) . . ?
O11 N3 O9 117.2(4) . . ?
O13 N4 O12 119.9(4) . . ?
O13 N4 O14 122.8(4) . . ?
O14 N4 O12 117.3(4) . . ?
C3 P1 C1 111.95(19) . . ?
C3 P1 C7 108.69(19) . . ?
C3 P1 C11 109.7(2) . . ?
C7 P1 C1 108.9(2) . . ?
C7 P1 C11 109.1(2) . . ?
C11 P1 C1 108.5(2) . . ?
C15 P2 C2 110.3(2) . . ?
C15 P2 C19 109.4(2) . . ?
C15 P2 C23 107.2(2) . . ?
C19 P2 C2 110.4(2) . . ?
C23 P2 C2 108.85(19) . . ?
C23 P2 C19 110.7(2) . . ?
P1 C1 H1A 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 P1 115.2(3) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
P2 C2 H2A 108.8 . . ?
P2 C2 H2B 108.8 . . ?
C1 C2 P2 113.8(3) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
P1 C3 H3A 109.2 . . ?
P1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 P1 112.0(3) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.0(3) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.4(4) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
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 . . ?
P1 C7 H7A 108.3 . . ?
P1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 P1 116.1(3) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.1(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.7(4) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 108.9 . . ?
P1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 P1 113.4(3) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.2(4) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 108.1 . . ?
P2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 P2 116.6(3) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.0(4) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.6(4) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.0 . . ?
P2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 P2 112.8(3) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 111.8(4) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.4(4) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.0 . . ?
P2 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 P2 112.7(3) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.3(4) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.2(4) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
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 . . ?

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 O3 N1 O4 -3.3(4) . . . . ?
U1 O3 N1 O5 175.8(4) . . . . ?
U1 O4 N1 O3 3.4(4) . . . . ?
U1 O4 N1 O5 -175.7(4) . . . . ?
U1 O6 N2 O7 -4.3(4) . . . . ?
U1 O6 N2 O8 174.9(4) . . . . ?
U1 O7 N2 O6 4.3(4) . . . . ?
U1 O7 N2 O8 -174.9(4) . . . . ?
U1 O9 N3 O10 -171.3(3) . . . . ?
U1 O9 N3 O11 10.1(5) . . . . ?
U1 O12 N4 O13 -176.8(3) . . . . ?
U1 O12 N4 O14 3.5(4) . . . . ?
P1 C1 C2 P2 -170.3(2) . . . . ?
P1 C3 C4 C5 174.6(3) . . . . ?
P1 C7 C8 C9 -166.6(3) . . . . ?
P1 C11 C12 C13 171.9(3) . . . . ?
P2 C15 C16 C17 -164.0(3) . . . . ?
P2 C19 C20 C21 -177.9(3) . . . . ?
P2 C23 C24 C25 -172.2(3) . . . . ?
C1 P1 C3 C4 175.6(3) . . . . ?
C1 P1 C7 C8 -52.9(4) . . . . ?
C1 P1 C11 C12 -66.9(3) . . . . ?
C2 P2 C15 C16 -39.3(4) . . . . ?
C2 P2 C19 C20 -168.4(3) . . . . ?
C2 P2 C23 C24 -40.3(4) . . . . ?
C3 P1 C1 C2 -29.0(4) . . . . ?
C3 P1 C7 C8 -175.1(3) . . . . ?
C3 P1 C11 C12 55.6(3) . . . . ?
C3 C4 C5 C6 172.6(4) . . . . ?
C7 P1 C1 C2 -149.2(3) . . . . ?
C7 P1 C3 C4 -64.2(3) . . . . ?
C7 P1 C11 C12 174.6(3) . . . . ?
C7 C8 C9 C10 177.7(4) . . . . ?
C11 P1 C1 C2 92.1(3) . . . . ?
C11 P1 C3 C4 55.1(3) . . . . ?
C11 P1 C7 C8 65.3(4) . . . . ?
C11 C12 C13 C14 179.7(4) . . . . ?
C15 P2 C2 C1 93.7(3) . . . . ?
C15 P2 C19 C20 70.1(3) . . . . ?
C15 P2 C23 C24 79.0(3) . . . . ?
C15 C16 C17 C18 -177.8(4) . . . . ?
C19 P2 C2 C1 -27.2(4) . . . . ?
C19 P2 C15 C16 82.3(4) . . . . ?
C19 P2 C23 C24 -161.8(3) . . . . ?
C19 C20 C21 C22 173.0(4) . . . . ?
C23 P2 C2 C1 -148.9(3) . . . . ?
C23 P2 C15 C16 -157.7(3) . . . . ?
C23 P2 C19 C20 -47.8(4) . . . . ?
C23 C24 C25 C26 -172.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
