# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_laq-rad_s3
_database_code_depnum_ccdc_archive 'CCDC 2129557'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-09-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H120 N16 P4 S2.67 U'
_chemical_formula_sum            'C60 H120 N16 P4 S2.66 U'
_chemical_formula_weight         1512.98
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   14.4586(9)
_cell_length_b                   27.1124(13)
_cell_length_c                   22.5764(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.244(2)
_cell_angle_gamma                90
_cell_volume                     8797.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1198 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.8453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3146
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.1010
0.00 0.00 -1.00 0.1070
-1.00 1.00 0.00 0.1260
1.00 -1.00 0.00 0.0610
-1.00 1.00 -1.00 0.0940
1.00 -1.00 1.00 0.0520
0.00 -1.00 0.00 0.1240
0.00 1.00 0.00 0.1250
0.00 -1.00 -1.00 0.1030
0.00 1.00 1.00 0.0840
1.00 0.00 -1.00 0.0870
-1.00 0.00 -1.00 0.0750
-1.00 -1.00 1.00 0.1400
-1.00 -1.00 -1.00 0.0740
1.00 1.00 1.00 0.0670
2.00 1.00 1.00 0.0650
1.00 0.00 0.00 0.0550
0.00 -1.00 -2.00 0.0980
2.00 -1.00 0.00 0.0490
-1.00 -2.00 2.00 0.1530
0.00 -2.00 -1.00 0.1160
0.00 2.00 -1.00 0.1350
-1.00 -2.00 0.00 0.1290
-1.00 0.00 -2.00 0.0720
1.00 -2.00 -2.00 0.0960
-1.00 0.00 2.00 0.1270
1.00 2.00 2.00 0.0680
-2.00 -1.00 0.00 0.1100
0.00 1.00 2.00 0.0810
-1.00 2.00 -2.00 0.1040
-1.00 3.00 -2.00 0.1090
-1.00 3.00 0.00 0.1160
-1.00 3.00 -1.00 0.1050
1.00 -3.00 1.00 0.0920
0.00 5.00 1.00 0.1110
-5.00 -3.00 -3.00 0.0790
-5.00 1.00 4.00 0.1260
-2.00 -1.00 -3.00 0.0650
-4.00 -1.00 -4.00 0.0680
5.00 -2.00 -1.00 0.0510

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            255364
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.692
_diffrn_reflns_theta_max         24.692
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.0505
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12407
_reflns_number_total             14727
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2013)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         14727
_refine_ls_number_restraints     3555
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+105.2930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 S4-S5
 2.05 with sigma of 0.02
 C5_21-C4_21 = C2_21-C1_21
 1.525 with sigma of 0.002
 C2_21-C1_21
 1.52 with sigma of 0.01
 C4_21-C3_21 = C3_21-C2_21 = C9_21-C8_21 = C8_21-C7_21 = C7_21-C6_21 = C9_21-
 C10_21
 1.525 with sigma of 0.002
 N3_22-C10_22 = N3_22-C6_22
 1.495 with sigma of 0.02
 H5A_22-H11A_24 = H11A_24-H11B_24
 -2.2 with sigma of 0.02
 H5A_24-C10_24
 -2.5 with sigma of 0.01
 C15_24-C11_24
 2.535 with sigma of 0.01
 C5_25-C1_25
 2.535 with sigma of 0.01
 N3_1-P1_1
 1.69 with sigma of 0.02
 C1_1-C2_1 = C13_1-C14_1 = C4_1-C5_1 = C8_1-C9_1 = N1_1-P1_1
 1.53 with sigma of 0.02
 N2_1-P1_1
 1.72 with sigma of 0.02
 N4_1-P1_1
 1.68 with sigma of 0.02
 C1_1-N2_1 = C5_1-N2_1 = C6_1-N3_1
 1.48 with sigma of 0.02
 C10_1-N3_1 = C11_1-N4_1 = C15_1-N4_1
 1.46 with sigma of 0.02
 C10_1-C9_1 = C2_1-C3_1 = C3_1-C4_1 = C7_1-C8_1
 1.52 with sigma of 0.02
 C11_1-C12_1 = C14_1-C15_1 = C6_1-C7_1
 1.51 with sigma of 0.02
 C12_1-C11_1 = C15_1-C14_1 = C14_1-C13_1 = C13_1-C12_1
 1.525 with sigma of 0.002
 C12_1-C13_1
 1.54 with sigma of 0.02
 C10_1-P1_1
 2.77 with sigma of 0.04
 C5_1-P1_1 = N1_1-N3_1
 2.69 with sigma of 0.04
 C6_1-P1_1
 2.65 with sigma of 0.04
 C11_1-P1_1
 2.73 with sigma of 0.04
 C15_1-P1_1
 2.78 with sigma of 0.04
 C1_1-P1_1 = N2_1-N4_1
 2.62 with sigma of 0.04
 N1_1-N2_1
 2.81 with sigma of 0.04
 N1_1-N4_1
 2.68 with sigma of 0.04
 N2_1-N3_1
 2.61 with sigma of 0.04
 C4_1-N2_1
 2.47 with sigma of 0.04
 N3_1-N4_1
 2.72 with sigma of 0.04
 C14_1-N4_1
 2.45 with sigma of 0.04
 C1_1-C5_1
 2.42 with sigma of 0.04
 C1_1-C3_1 = C10_1-C8_1 = C11_1-C13_1
 2.51 with sigma of 0.04
 C2_1-C4_1
 2.49 with sigma of 0.04
 C3_1-C5_1
 2.53 with sigma of 0.04
 C10_1-C6_1 = C11_1-C15_1
 2.43 with sigma of 0.04
 C13_1-C15_1 = C6_1-C8_1 = C7_1-C9_1
 2.5 with sigma of 0.04
 C12_1-C14_1
 2.52 with sigma of 0.04
 U1A-N1_25 \\sim U1B-N1_25
 with sigma of 0.002
 U1B-N1_25 \\sim U1A-N1_24
 with sigma of 0.003
 U1A-S3 \\sim U1A-S1
 with sigma of 0.003
 S3-S2 \\sim S2-S1
 with sigma of 0.002
 U1B-S4 \\sim U1B-S5
 with sigma of 0.003
 U1B-S5 \\sim U1B-S4
 with sigma of 0.002
 P1_25-N2_25 \\sim P1_26-N2_26 \\sim P1_1-N2_1 \\sim P1_21-N4_21
 with sigma of 0.002
 N2_21-C1_21 \\sim N2_21-C5_21 \\sim N4_21-C11_21 \\sim N2_1-C5_1 \\sim
N2_1-C1_1
 with sigma of 0.002
 P1_22-N2_22 \\sim P1_22-N2_21
 with sigma of 0.0002
 N3_21-C6_21 \\sim N3_21-C10_21 \\sim N2_21-C5_21 \\sim N2_21-C1_21 \\sim
N4_21-C15_21 \\sim N4_21-
 C11_21
 with sigma of 0.002
 P1_22-N2_21 \\sim P1_23-N3_26
 with sigma of 0.002
 N4_21-C11_21 \\sim N4_21-C15_21
 with sigma of 0.002
 P1_25-N4_24 \\sim P1_25-N4_25 \\sim P1_23-N3_23
 with sigma of 0.002
 P1_25-N2_25 \\sim P1_25-N4_25 \\sim P1_25-N3_25
 with sigma of 0.002
 P1_23-N3_23 \\sim P1_23-N3_26
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(U1B) \\sim Ueq, Uanis(U1A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C5_22) \\sim Ueq, Uanis(C5_21) \\sim Ueq, Uanis(N2_22) \\sim Ueq,
Uanis(N2_21) \\sim Ueq, Uanis(C1_21) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(N1_26) \\sim Ueq, Uanis(N1_23) \\sim Ueq: with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(U1A) = Uanis(U1B)
Uanis(S4) = Uanis(S1)
Uanis(S5) = Uanis(S2)
Uanis(S4) = Uanis(S5)
Uanis(P1_21) = Uanis(P1_22)
Uanis(N1_21) = Uanis(N1_22)
Uanis(N2_22) = Uanis(N2_21)
Uanis(N3_21) = Uanis(N3_22)
Uanis(N4_21) = Uanis(N4_22)
Uanis(C2_22) = Uanis(C1_21)
Uanis(C3_22) = Uanis(C3_21)
Uanis(C4_21) = Uanis(C4_22)
Uanis(C5_22) = Uanis(C5_21)
Uanis(C6_21) = Uanis(C6_22)
Uanis(C7_21) = Uanis(C7_22)
Uanis(C8_21) = Uanis(C8_22)
Uanis(C9_21) = Uanis(C9_22)
Uanis(C10_21) = Uanis(C10_22)
Uanis(C11_21) = Uanis(C11_22)
Uanis(C12_21) = Uanis(C12_22)
Uanis(C13_21) = Uanis(C13_22)
Uanis(C14_21) = Uanis(C14_22)
Uanis(C15_21) = Uanis(C15_22)
Uanis(P1_24) = Uanis(P1_25)
Uanis(N1_24) = Uanis(N1_25)
Uanis(N2_24) = Uanis(N2_25)
Uanis(N3_24) = Uanis(N3_25)
Uanis(N4_24) = Uanis(N4_25)
Uanis(C1_24) = Uanis(C1_25)
Uanis(C2_24) = Uanis(C2_25)
Uanis(C3_24) = Uanis(C3_25)
Uanis(C4_24) = Uanis(C4_25)
Uanis(C5_24) = Uanis(C5_25)
Uanis(C6_24) = Uanis(C6_25)
Uanis(C7_24) = Uanis(C7_25)
Uanis(C8_24) = Uanis(C8_25)
Uanis(C9_24) = Uanis(C9_25)
Uanis(C10_24) = Uanis(C10_25)
Uanis(C11_24) = Uanis(C11_25)
Uanis(C12_25) = Uanis(C12_24)
Uanis(C13_25) = Uanis(C13_24)
Uanis(C14_25) = Uanis(C14_24) = Uanis(C13_24)
Uanis(C15_25) = Uanis(C15_24)
Uanis(P1_26) = Uanis(P1_23)
Uanis(N1_26) = Uanis(N1_23)
Uanis(N2_26) = Uanis(N2_23)
Uanis(N3_26) = Uanis(N3_23)
Uanis(N4_26) = Uanis(N4_23)
Uanis(C1_26) = Uanis(C1_23)
Uanis(C2_26) = Uanis(C2_23)
Uanis(C3_26) = Uanis(C3_23)
Uanis(C4_26) = Uanis(C4_23)
Uanis(C5_26) = Uanis(C5_23)
Uanis(C6_26) = Uanis(C6_23)
Uanis(C7_26) = Uanis(C7_23)
Uanis(C9_23) = Uanis(C9_26)
Uanis(C10_26) = Uanis(C10_23)
Uanis(C11_26) = Uanis(C11_23)
Uanis(C12_26) = Uanis(C12_23)
Uanis(C13_26) = Uanis(C13_23)
Uanis(C14_26) = Uanis(C14_23)
Uanis(C15_26) = Uanis(C15_23)
4. Rigid body (RIGU) restrains
 U1A, N4_24, S1, C7_26, S2, C8_24, S3, N3_26, P1_1, C15_26, N1_1, C4_24, N2_1,
 C12_24, N3_1, N4_1, C3_26, C1_1, C11_26, C2_1, N2_24, C3_1, C2_24, C4_1, C6_24,
  C5_1, C10_24, C6_1, C14_24, C7_1, C8_1, N1_26, C9_1, C1_26, C10_1, C5_26,
 C11_1, C9_26, C12_1, C13_26, C13_1, N1_24, C14_1, N3_24, C15_1, C1_24, P1_21,
 C3_24, N1_21, C5_24, N2_21, C7_24, N3_21, C9_24, N4_21, C11_24, C1_21, C13_24,
 C2_21, C15_24, C3_21, C4_21, C5_21, P1_26, C6_21, N2_26, C7_21, N4_26, C8_21,
 C2_26, C9_21, C4_26, C10_21, C6_26, C11_21, C8_26, C12_21, C10_26, C13_21,
 C12_26, C14_21, C14_26, C15_21, P1_24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 U1B, C12_23, P1_23, S4, C13_25, S5, C4_23, P1_22, C9_25, N1_22, N2_22, N4_23,
 N3_22, C8_23, N4_22, C7_25, C1_22, C11_25, C2_22, C15_25, C3_22, C4_22, N2_23,
 C5_22, C2_23, C6_22, C6_23, C7_22, C10_23, C8_22, C14_23, C9_22, C8_25, C10_22,
  C10_25, C11_22, C12_25, C12_22, C14_25, C13_22, C14_22, C15_22, P1_25, N1_23,
 N1_25, N3_23, N2_25, C1_23, N3_25, C3_23, N4_25, C5_23, C1_25, C7_23, C2_25,
 C9_23, C3_25, C11_23, C4_25, C13_23, C5_25, C15_23, C6_25
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 P1_22, N2_22
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P1_22, N1_22, N2_22, N3_22, N4_22, C1_22, C2_22, C3_22, C4_22, C5_22, C6_22,
C7_22, C8_22, C9_22, C10_22, C11_22, C12_22, C13_22, C14_22, C15_22}
{P1_24, N1_24, N2_24, N3_24, N4_24, C1_24, C2_24, C3_24, C4_24, C5_24, C6_24,
C7_24, C8_24, C9_24, C10_24, C11_24, C12_24, C13_24, C14_24, C15_24}
{P1_25, N1_25, N2_25, N3_25, N4_25, C1_25, C2_25, C3_25, C4_25, C5_25, C6_25,
C7_25, C8_25, C9_25, C10_25, C11_25, C12_25, C13_25, C14_25, C15_25}
{P1_23, N1_23, N2_23, N3_23, N4_23, C1_23, C2_23, C3_23, C4_23, C5_23, C6_23,
C7_23, C8_23, C9_23, C10_23, C11_23, C12_23, C13_23, C14_23, C15_23}
{P1_26, N1_26, N2_26, N3_26, N4_26, C1_26, C2_26, C3_26, C4_26, C5_26, C6_26,
C7_26, C8_26, C9_26, C10_26, C11_26, C12_26, C13_26, C14_26, C15_26}
{P1_1, N1_1, N2_1, N3_1, N4_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
C9_1, C10_1, C11_1, C12_1, C13_1, C14_1, C15_1}
as
{P1_21, N1_21, N2_21, N3_21, N4_21, C1_21, C2_21, C3_21, C4_21, C5_21, C6_21,
C7_21, C8_21, C9_21, C10_21, C11_21, C12_21, C13_21, C14_21, C15_21} sigma for
1-2: 0.002 1-3: 0.002
6. Others
 Sof(S4)=Sof(S5)=Sof(P1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(P1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(P1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(S3)=Sof(P1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(P1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(P1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(U1B)=1-FVAR(2)
 Sof(U1A)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,
 H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,
 H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
  C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
U1A U 0.29778(19) 0.30966(14) 0.68742(13) 0.0291(3) Uani 0.704(14) 1 d D U P A
1
S1 S 0.3211(3) 0.26506(14) 0.79770(15) 0.0508(6) Uani 0.670(3) 1 d D U P A 1
S2 S 0.3253(3) 0.33736(11) 0.82409(16) 0.0508(6) Uani 0.670(3) 1 d D . P A 1
S3 S 0.3851(3) 0.37904(13) 0.76283(14) 0.0467(9) Uani 0.670(3) 1 d D . P A 1
U1B U 0.2940(5) 0.3004(2) 0.6838(3) 0.0291(3) Uani 0.296(14) 1 d D U P A 2
S4 S 0.2939(6) 0.2427(3) 0.7844(3) 0.0508(6) Uani 0.330(3) 1 d D U P A 2
S5 S 0.3553(5) 0.3094(3) 0.8034(3) 0.0508(6) Uani 0.330(3) 1 d D . P A 2
P1_21 P 0.1058(3) 0.37501(14) 0.73283(18) 0.0449(6) Uani 0.670(3) 1 d D U P A 1
N1_21 N 0.1781(5) 0.3372(2) 0.7136(3) 0.0523(14) Uani 0.670(3) 1 d D U P A 1
N2_21 N 0.1422(5) 0.43132(19) 0.7524(2) 0.0619(12) Uani 0.670(3) 1 d D U P A 1
N3_21 N 0.0203(4) 0.3858(2) 0.6786(3) 0.0633(13) Uani 0.670(3) 1 d D U P A 1
N4_21 N 0.0579(5) 0.3548(2) 0.7922(3) 0.0619(13) Uani 0.670(3) 1 d D U P A 1
C1_21 C 0.1765(8) 0.4419(3) 0.8142(3) 0.0683(17) Uani 0.670(3) 1 d D U P A 1
H1A_21 H 0.243667 0.433906 0.821094 0.082 Uiso 0.670(3) 1 calc R U P A 1
H1B_21 H 0.143431 0.420833 0.840911 0.082 Uiso 0.670(3) 1 calc R U P A 1
C2_21 C 0.1619(10) 0.4960(3) 0.8290(4) 0.088(5) Uani 0.670(3) 1 d D U P A 1
H2A_21 H 0.094352 0.502926 0.826980 0.106 Uiso 0.670(3) 1 calc R U P A 1
H2B_21 H 0.189831 0.502773 0.870232 0.106 Uiso 0.670(3) 1 calc R U P A 1
C3_21 C 0.2057(9) 0.5299(3) 0.7860(4) 0.081(2) Uani 0.670(3) 1 d D U P A 1
H3A_21 H 0.274204 0.526304 0.791648 0.098 Uiso 0.670(3) 1 calc R U P A 1
H3B_21 H 0.190168 0.564632 0.794031 0.098 Uiso 0.670(3) 1 calc R U P A 1
C4_21 C 0.1691(10) 0.5165(2) 0.7221(4) 0.078(2) Uani 0.670(3) 1 d D U P A 1
H4A_21 H 0.201722 0.536635 0.694282 0.094 Uiso 0.670(3) 1 calc R U P A 1
H4B_21 H 0.101973 0.524427 0.715280 0.094 Uiso 0.670(3) 1 calc R U P A 1
C5_21 C 0.1831(8) 0.4620(3) 0.7090(3) 0.0634(16) Uani 0.670(3) 1 d D U P A 1
H5A_21 H 0.153789 0.454125 0.668471 0.076 Uiso 0.670(3) 1 calc R U P A 1
H5B_21 H 0.250502 0.454801 0.710550 0.076 Uiso 0.670(3) 1 calc R U P A 1
C6_21 C -0.0108(5) 0.3445(3) 0.6398(4) 0.072(2) Uani 0.670(3) 1 d D U P A 1
H6A_21 H 0.025287 0.314827 0.653372 0.086 Uiso 0.670(3) 1 calc R U P A 1
H6B_21 H 0.003599 0.352118 0.598859 0.086 Uiso 0.670(3) 1 calc R U P A 1
C7_21 C -0.1138(6) 0.3326(4) 0.6375(7) 0.083(3) Uani 0.670(3) 1 d D U P A 1
H7A_21 H -0.125460 0.315690 0.674893 0.100 Uiso 0.670(3) 1 calc R U P A 1
H7B_21 H -0.131359 0.309682 0.604058 0.100 Uiso 0.670(3) 1 calc R U P A 1
C8_21 C -0.1745(6) 0.3786(4) 0.6297(7) 0.094(3) Uani 0.670(3) 1 d D U P A 1
H8A_21 H -0.173710 0.391152 0.588613 0.113 Uiso 0.670(3) 1 calc R U P A 1
H8B_21 H -0.239398 0.369561 0.635026 0.113 Uiso 0.670(3) 1 calc R U P A 1
C9_21 C -0.1425(5) 0.4194(4) 0.6736(6) 0.087(3) Uani 0.670(3) 1 d D U P A 1
H9A_21 H -0.176607 0.450046 0.661457 0.104 Uiso 0.670(3) 1 calc R U P A 1
H9B_21 H -0.158765 0.410133 0.713580 0.104 Uiso 0.670(3) 1 calc R U P A 1
C10_21 C -0.0387(5) 0.4296(2) 0.6776(5) 0.080(3) Uani 0.670(3) 1 d D U P A 1
H10A_21 H -0.026349 0.450269 0.643194 0.095 Uiso 0.670(3) 1 calc R U P A 1
H10B_21 H -0.020555 0.448996 0.714217 0.095 Uiso 0.670(3) 1 calc R U P A 1
C11_21 C 0.0753(9) 0.3042(2) 0.8133(4) 0.0653(19) Uani 0.670(3) 1 d D U P A 1
H11A_21 H 0.133647 0.292198 0.799078 0.078 Uiso 0.670(3) 1 calc R U P A 1
H11B_21 H 0.024009 0.282773 0.795853 0.078 Uiso 0.670(3) 1 calc R U P A 1
C12_21 C 0.0833(9) 0.2998(4) 0.8807(4) 0.072(3) Uani 0.670(3) 1 d D U P A 1
H12A_21 H 0.142488 0.314974 0.897883 0.087 Uiso 0.670(3) 1 calc R U P A 1
H12B_21 H 0.084668 0.264527 0.891877 0.087 Uiso 0.670(3) 1 calc R U P A 1
C13_21 C 0.0025(9) 0.3250(4) 0.9066(4) 0.063(3) Uani 0.670(3) 1 d D U P A 1
H13A_21 H -0.054764 0.305318 0.896662 0.075 Uiso 0.670(3) 1 calc R U P A 1
H13B_21 H 0.015530 0.326059 0.950578 0.075 Uiso 0.670(3) 1 calc R U P A 1
C14_21 C -0.0139(9) 0.3773(4) 0.8831(4) 0.065(2) Uani 0.670(3) 1 d D U P A 1
H14A_21 H -0.072523 0.390008 0.896218 0.078 Uiso 0.670(3) 1 calc R U P A 1
H14B_21 H 0.037443 0.398704 0.900573 0.078 Uiso 0.670(3) 1 calc R U P A 1
C15_21 C -0.0197(6) 0.3802(4) 0.8156(4) 0.064(2) Uani 0.670(3) 1 d D U P A 1
H15A_21 H -0.079031 0.365381 0.798120 0.076 Uiso 0.670(3) 1 calc R U P A 1
H15B_21 H -0.019622 0.415314 0.803358 0.076 Uiso 0.670(3) 1 calc R U P A 1
P1_22 P 0.0980(5) 0.3714(3) 0.7295(3) 0.0449(6) Uani 0.330(3) 1 d D U P A 2
N1_22 N 0.1646(7) 0.3317(4) 0.7080(5) 0.0523(14) Uani 0.330(3) 1 d D U P A 2
N2_22 N 0.1364(7) 0.4292(3) 0.7369(3) 0.0619(12) Uani 0.330(3) 1 d D U P A 2
N3_22 N 0.0005(6) 0.3773(4) 0.6836(4) 0.0633(13) Uani 0.330(3) 1 d D U P A 2
N4_22 N 0.0687(8) 0.3577(3) 0.7971(4) 0.0619(13) Uani 0.330(3) 1 d D U P A 2
C1_22 C 0.1994(12) 0.4425(4) 0.7896(5) 0.0663(19) Uani 0.330(3) 1 d D U P A 2
H1A_22 H 0.263783 0.432980 0.783440 0.080 Uiso 0.330(3) 1 calc R U P A 2
H1B_22 H 0.181749 0.424179 0.824616 0.080 Uiso 0.330(3) 1 calc R U P A 2
C2_22 C 0.1957(16) 0.4978(4) 0.8017(6) 0.0683(17) Uani 0.330(3) 1 d D U P A 2
H2A_22 H 0.133154 0.506573 0.812323 0.082 Uiso 0.330(3) 1 calc R U P A 2
H2B_22 H 0.241719 0.506156 0.835910 0.082 Uiso 0.330(3) 1 calc R U P A 2
C3_22 C 0.2164(14) 0.5275(4) 0.7474(7) 0.081(2) Uani 0.330(3) 1 d D U P A 2
H3A_22 H 0.281794 0.522250 0.739729 0.098 Uiso 0.330(3) 1 calc R U P A 2
H3B_22 H 0.207689 0.563124 0.754923 0.098 Uiso 0.330(3) 1 calc R U P A 2
C4_22 C 0.1511(16) 0.5114(4) 0.6933(6) 0.078(2) Uani 0.330(3) 1 d D U P A 2
H4A_22 H 0.086582 0.520897 0.699118 0.094 Uiso 0.330(3) 1 calc R U P A 2
H4B_22 H 0.168230 0.528698 0.657489 0.094 Uiso 0.330(3) 1 calc R U P A 2
C5_22 C 0.1550(14) 0.4559(4) 0.6832(4) 0.0634(16) Uani 0.330(3) 1 d D U P A 2
H5A_22 H 0.108390 0.446476 0.649697 0.076 Uiso 0.330(3) 1 calc DR U P A 2
H5B_22 H 0.217358 0.446702 0.672402 0.076 Uiso 0.330(3) 1 calc R U P A 2
C6_22 C -0.0072(8) 0.3495(7) 0.6279(5) 0.072(2) Uani 0.330(3) 1 d D U P A 2
H6A_22 H 0.031324 0.319333 0.633976 0.086 Uiso 0.330(3) 1 calc R U P A 2
H6B_22 H 0.018954 0.369627 0.597157 0.086 Uiso 0.330(3) 1 calc R U P A 2
C7_22 C -0.1053(9) 0.3344(7) 0.6042(8) 0.083(3) Uani 0.330(3) 1 d D U P A 2
H7A_22 H -0.124902 0.306377 0.628158 0.100 Uiso 0.330(3) 1 calc R U P A 2
H7B_22 H -0.105734 0.322946 0.562568 0.100 Uiso 0.330(3) 1 calc R U P A 2
C8_22 C -0.1749(9) 0.3763(8) 0.6063(7) 0.094(3) Uani 0.330(3) 1 d D U P A 2
H8A_22 H -0.164229 0.400837 0.575264 0.113 Uiso 0.330(3) 1 calc R U P A 2
H8B_22 H -0.238638 0.363114 0.596992 0.113 Uiso 0.330(3) 1 calc R U P A 2
C9_22 C -0.1679(8) 0.4020(8) 0.6666(8) 0.087(3) Uani 0.330(3) 1 d D U P A 2
H9A_22 H -0.205551 0.432610 0.662749 0.104 Uiso 0.330(3) 1 calc R U P A 2
H9B_22 H -0.194962 0.380288 0.695431 0.104 Uiso 0.330(3) 1 calc R U P A 2
C10_22 C -0.0692(9) 0.4151(5) 0.6912(8) 0.080(3) Uani 0.330(3) 1 d D U P A 2
H10A_22 H -0.051124 0.445771 0.671493 0.095 Uiso 0.330(3) 1 calc R U P A 2
H10B_22 H -0.068294 0.422285 0.734222 0.095 Uiso 0.330(3) 1 calc R U P A 2
C11_22 C 0.0752(17) 0.3066(3) 0.8180(5) 0.0653(19) Uani 0.330(3) 1 d D U P A 2
H11A_22 H 0.122723 0.289092 0.797532 0.078 Uiso 0.330(3) 1 calc R U P A 2
H11B_22 H 0.014741 0.289976 0.807131 0.078 Uiso 0.330(3) 1 calc R U P A 2
C12_22 C 0.1005(18) 0.3025(6) 0.8848(6) 0.072(3) Uani 0.330(3) 1 d D U P A 2
H12A_22 H 0.166263 0.312363 0.894875 0.087 Uiso 0.330(3) 1 calc R U P A 2
H12B_22 H 0.094334 0.267680 0.897157 0.087 Uiso 0.330(3) 1 calc R U P A 2
C13_22 C 0.0386(16) 0.3348(6) 0.9192(5) 0.063(3) Uani 0.330(3) 1 d D U P A 2
H13A_22 H -0.024636 0.320434 0.916295 0.075 Uiso 0.330(3) 1 calc R U P A 2
H13B_22 H 0.063666 0.335316 0.961777 0.075 Uiso 0.330(3) 1 calc R U P A 2
C14_22 C 0.0324(17) 0.3875(5) 0.8956(5) 0.065(2) Uani 0.330(3) 1 d D U P A 2
H14A_22 H -0.015821 0.405500 0.914938 0.078 Uiso 0.330(3) 1 calc R U P A 2
H14B_22 H 0.092659 0.404278 0.906720 0.078 Uiso 0.330(3) 1 calc R U P A 2
C15_22 C 0.0090(12) 0.3901(6) 0.8285(5) 0.064(2) Uani 0.330(3) 1 d D U P A 2
H15A_22 H -0.056804 0.380479 0.818081 0.076 Uiso 0.330(3) 1 calc R U P A 2
H15B_22 H 0.016297 0.424510 0.815084 0.076 Uiso 0.330(3) 1 calc R U P A 2
P1_24 P 0.3328(5) 0.3909(3) 0.5676(3) 0.0358(5) Uani 0.330(3) 1 d D U P A 2
N1_24 N 0.2920(8) 0.3598(4) 0.6166(4) 0.0457(14) Uani 0.330(3) 1 d D U P A 2
N2_24 N 0.4140(6) 0.4328(3) 0.5895(4) 0.0461(11) Uani 0.330(3) 1 d D U P A 2
N3_24 N 0.3852(7) 0.3562(3) 0.5203(4) 0.0540(14) Uani 0.330(3) 1 d D U P A 2
N4_24 N 0.2503(5) 0.4238(4) 0.5285(4) 0.0550(13) Uani 0.330(3) 1 d D U P A 2
C1_24 C 0.3844(7) 0.4793(4) 0.6146(9) 0.0483(18) Uani 0.330(3) 1 d D U P A 2
H1A_24 H 0.373997 0.474195 0.656800 0.058 Uiso 0.330(3) 1 calc R U P A 2
H1B_24 H 0.324909 0.490105 0.592584 0.058 Uiso 0.330(3) 1 calc R U P A 2
C2_24 C 0.4577(9) 0.5193(4) 0.6108(10) 0.053(2) Uani 0.330(3) 1 d D U P A 2
H2A_24 H 0.437886 0.549706 0.630145 0.063 Uiso 0.330(3) 1 calc R U P A 2
H2B_24 H 0.463147 0.526890 0.568464 0.063 Uiso 0.330(3) 1 calc R U P A 2
C3_24 C 0.5521(9) 0.5030(5) 0.6411(8) 0.056(2) Uani 0.330(3) 1 d D U P A 2
H3A_24 H 0.549220 0.499506 0.684513 0.068 Uiso 0.330(3) 1 calc R U P A 2
H3B_24 H 0.599739 0.528117 0.634784 0.068 Uiso 0.330(3) 1 calc R U P A 2
C4_24 C 0.5787(7) 0.4537(5) 0.6150(10) 0.055(2) Uani 0.330(3) 1 d D U P A 2
H4A_24 H 0.589669 0.458566 0.572874 0.066 Uiso 0.330(3) 1 calc R U P A 2
H4B_24 H 0.637385 0.441851 0.637046 0.066 Uiso 0.330(3) 1 calc R U P A 2
C5_24 C 0.5033(7) 0.4149(4) 0.6183(8) 0.0512(18) Uani 0.330(3) 1 d D U P A 2
H5A_24 H 0.520993 0.384323 0.598407 0.061 Uiso 0.330(3) 1 calc DR U P A 2
H5B_24 H 0.497282 0.407017 0.660556 0.061 Uiso 0.330(3) 1 calc R U P A 2
C6_24 C 0.3432(12) 0.3084(3) 0.5036(6) 0.070(2) Uani 0.330(3) 1 d D U P A 2
H6A_24 H 0.287554 0.303942 0.525045 0.084 Uiso 0.330(3) 1 calc R U P A 2
H6B_24 H 0.388102 0.282089 0.517278 0.084 Uiso 0.330(3) 1 calc R U P A 2
C7_24 C 0.3147(14) 0.3016(7) 0.4375(6) 0.074(2) Uani 0.330(3) 1 d D U P A 2
H7A_24 H 0.257280 0.320740 0.425932 0.089 Uiso 0.330(3) 1 calc R U P A 2
H7B_24 H 0.300628 0.266379 0.429398 0.089 Uiso 0.330(3) 1 calc R U P A 2
C8_24 C 0.3900(17) 0.3182(7) 0.3996(6) 0.073(3) Uani 0.330(3) 1 d D U P A 2
H8A_24 H 0.441684 0.294127 0.404080 0.088 Uiso 0.330(3) 1 calc R U P A 2
H8B_24 H 0.363946 0.318448 0.357216 0.088 Uiso 0.330(3) 1 calc R U P A 2
C9_24 C 0.4281(16) 0.3693(6) 0.4165(6) 0.080(3) Uani 0.330(3) 1 d D U P A 2
H9A_24 H 0.484443 0.375061 0.396150 0.096 Uiso 0.330(3) 1 calc R U P A 2
H9B_24 H 0.381233 0.394269 0.401784 0.096 Uiso 0.330(3) 1 calc R U P A 2
C10_24 C 0.4527(9) 0.3764(5) 0.4829(6) 0.069(3) Uani 0.330(3) 1 d D U P A 2
H10A_24 H 0.513819 0.360782 0.494685 0.083 Uiso 0.330(3) 1 calc R U P A 2
H10B_24 H 0.459482 0.412153 0.491102 0.083 Uiso 0.330(3) 1 calc R U P A 2
C11_24 C 0.1622(7) 0.4335(7) 0.5525(5) 0.068(2) Uani 0.330(3) 1 d D U P A 2
H11A_24 H 0.164626 0.466672 0.570883 0.082 Uiso 0.330(3) 1 calc DR U P A 2
H11B_24 H 0.154163 0.409128 0.584263 0.082 Uiso 0.330(3) 1 calc DR U P A 2
C12_24 C 0.0787(6) 0.4308(9) 0.5058(8) 0.076(2) Uani 0.330(3) 1 d D U P A 2
H12A_24 H 0.022901 0.442933 0.523087 0.091 Uiso 0.330(3) 1 calc R U P A 2
H12B_24 H 0.067398 0.395956 0.493872 0.091 Uiso 0.330(3) 1 calc R U P A 2
C13_24 C 0.0930(8) 0.4613(9) 0.4508(7) 0.079(2) Uani 0.330(3) 1 d D U P A 2
H13A_24 H 0.041914 0.454234 0.419041 0.094 Uiso 0.330(3) 1 calc R U P A 2
H13B_24 H 0.090109 0.496756 0.460825 0.094 Uiso 0.330(3) 1 calc R U P A 2
C14_24 C 0.1858(9) 0.4504(9) 0.4274(5) 0.079(2) Uani 0.330(3) 1 d D U P A 2
H14A_24 H 0.183105 0.417202 0.409080 0.094 Uiso 0.330(3) 1 calc R U P A 2
H14B_24 H 0.196018 0.474640 0.396021 0.094 Uiso 0.330(3) 1 calc R U P A 2
C15_24 C 0.2675(7) 0.4524(6) 0.4758(6) 0.067(2) Uani 0.330(3) 1 d D U P A 2
H15A_24 H 0.323671 0.439449 0.459685 0.081 Uiso 0.330(3) 1 calc R U P A 2
H15B_24 H 0.279686 0.487202 0.487509 0.081 Uiso 0.330(3) 1 calc R U P A 2
P1_25 P 0.3320(3) 0.39076(15) 0.56460(17) 0.0358(5) Uani 0.670(3) 1 d D U P A 1
N1_25 N 0.3010(5) 0.3555(3) 0.6132(3) 0.0457(14) Uani 0.670(3) 1 d D U P A 1
N2_25 N 0.4209(3) 0.4289(2) 0.5844(3) 0.0461(11) Uani 0.670(3) 1 d D U P A 1
N3_25 N 0.3675(5) 0.3606(2) 0.5071(2) 0.0540(14) Uani 0.670(3) 1 d D U P A 1
N4_25 N 0.2464(3) 0.4287(2) 0.5391(3) 0.0550(13) Uani 0.670(3) 1 d D U P A 1
C1_25 C 0.4079(5) 0.4676(3) 0.6281(4) 0.0483(18) Uani 0.670(3) 1 d D U P A 1
H1A_25 H 0.414089 0.453184 0.668577 0.058 Uiso 0.670(3) 1 calc R U P A 1
H1B_25 H 0.344446 0.481528 0.619984 0.058 Uiso 0.670(3) 1 calc R U P A 1
C2_25 C 0.4793(5) 0.5086(3) 0.6252(5) 0.053(2) Uani 0.670(3) 1 d D U P A 1
H2A_25 H 0.471523 0.533238 0.656610 0.063 Uiso 0.670(3) 1 calc R U P A 1
H2B_25 H 0.468578 0.525364 0.586116 0.063 Uiso 0.670(3) 1 calc R U P A 1
C3_25 C 0.5783(5) 0.4884(3) 0.6337(5) 0.056(2) Uani 0.670(3) 1 d D U P A 1
H3A_25 H 0.592337 0.475442 0.674684 0.068 Uiso 0.670(3) 1 calc R U P A 1
H3B_25 H 0.623082 0.515074 0.627813 0.068 Uiso 0.670(3) 1 calc R U P A 1
C4_25 C 0.5878(5) 0.4472(3) 0.5887(5) 0.055(2) Uani 0.670(3) 1 d D U P A 1
H4A_25 H 0.581860 0.461300 0.548055 0.066 Uiso 0.670(3) 1 calc R U P A 1
H4B_25 H 0.650411 0.432230 0.596477 0.066 Uiso 0.670(3) 1 calc R U P A 1
C5_25 C 0.5144(3) 0.4073(3) 0.5920(5) 0.0512(18) Uani 0.670(3) 1 d D U P A 1
H5A_25 H 0.520086 0.382455 0.560425 0.061 Uiso 0.670(3) 1 calc R U P A 1
H5B_25 H 0.524560 0.390378 0.631044 0.061 Uiso 0.670(3) 1 calc R U P A 1
C6_25 C 0.3521(9) 0.3074(2) 0.5034(3) 0.070(2) Uani 0.670(3) 1 d D U P A 1
H6A_25 H 0.306388 0.298427 0.531222 0.084 Uiso 0.670(3) 1 calc R U P A 1
H6B_25 H 0.411291 0.290604 0.517261 0.084 Uiso 0.670(3) 1 calc R U P A 1
C7_25 C 0.3175(11) 0.2880(4) 0.4421(4) 0.074(2) Uani 0.670(3) 1 d D U P A 1
H7A_25 H 0.250467 0.295804 0.433392 0.089 Uiso 0.670(3) 1 calc R U P A 1
H7B_25 H 0.324269 0.251710 0.441895 0.089 Uiso 0.670(3) 1 calc R U P A 1
C8_25 C 0.3699(11) 0.3099(3) 0.3933(4) 0.073(3) Uani 0.670(3) 1 d D U P A 1
H8A_25 H 0.433231 0.295641 0.396457 0.088 Uiso 0.670(3) 1 calc R U P A 1
H8B_25 H 0.337618 0.300537 0.354009 0.088 Uiso 0.670(3) 1 calc R U P A 1
C9_25 C 0.3774(11) 0.3659(3) 0.3968(3) 0.080(3) Uani 0.670(3) 1 d D U P A 1
H9A_25 H 0.421964 0.377119 0.369299 0.096 Uiso 0.670(3) 1 calc R U P A 1
H9B_25 H 0.315937 0.380358 0.382958 0.096 Uiso 0.670(3) 1 calc R U P A 1
C10_25 C 0.4087(8) 0.3851(3) 0.4587(3) 0.069(3) Uani 0.670(3) 1 d D U P A 1
H10A_25 H 0.477218 0.381754 0.466061 0.083 Uiso 0.670(3) 1 calc R U P A 1
H10B_25 H 0.393904 0.420697 0.459929 0.083 Uiso 0.670(3) 1 calc R U P A 1
C11_25 C 0.1499(4) 0.4167(4) 0.5468(4) 0.068(2) Uani 0.670(3) 1 d D U P A 1
H11A_25 H 0.128207 0.439131 0.577064 0.082 Uiso 0.670(3) 1 calc R U P A 1
H11B_25 H 0.147078 0.382611 0.562072 0.082 Uiso 0.670(3) 1 calc R U P A 1
C12_25 C 0.0846(6) 0.4211(4) 0.4897(5) 0.076(2) Uani 0.670(3) 1 d D U P A 1
H12A_25 H 0.019565 0.418305 0.499159 0.091 Uiso 0.670(3) 1 calc R U P A 1
H12B_25 H 0.096609 0.393614 0.462766 0.091 Uiso 0.670(3) 1 calc R U P A 1
C13_25 C 0.0969(5) 0.4700(5) 0.4581(6) 0.079(2) Uani 0.670(3) 1 d D U P A 1
H13A_25 H 0.060951 0.469006 0.418173 0.094 Uiso 0.670(3) 1 calc R U P A 1
H13B_25 H 0.071355 0.496939 0.480998 0.094 Uiso 0.670(3) 1 calc R U P A 1
C14_25 C 0.1984(6) 0.4809(5) 0.4511(5) 0.079(2) Uani 0.670(3) 1 d D U P A 1
H14A_25 H 0.219541 0.458438 0.420801 0.094 Uiso 0.670(3) 1 calc R U P A 1
H14B_25 H 0.203498 0.515115 0.436480 0.094 Uiso 0.670(3) 1 calc R U P A 1
C15_25 C 0.2620(5) 0.4750(3) 0.5088(4) 0.067(2) Uani 0.670(3) 1 d D U P A 1
H15A_25 H 0.327507 0.476444 0.500004 0.081 Uiso 0.670(3) 1 calc R U P A 1
H15B_25 H 0.251551 0.502868 0.535689 0.081 Uiso 0.670(3) 1 calc R U P A 1
P1_23 P 0.5254(6) 0.2573(3) 0.7019(3) 0.0448(7) Uani 0.330(3) 1 d D U P A 2
N1_23 N 0.4288(6) 0.2776(5) 0.6756(5) 0.0536(15) Uani 0.330(3) 1 d D U P A 2
N2_23 N 0.5910(6) 0.2925(3) 0.7502(4) 0.0636(13) Uani 0.330(3) 1 d D U P A 2
N3_23 N 0.5170(9) 0.2050(3) 0.7395(4) 0.0672(13) Uani 0.330(3) 1 d D U P A 2
N4_23 N 0.5936(8) 0.2470(4) 0.6482(4) 0.0741(16) Uani 0.330(3) 1 d D U P A 2
C1_23 C 0.6883(7) 0.2791(5) 0.7666(7) 0.0629(16) Uani 0.330(3) 1 d D . P A 2
H1A_23 H 0.726450 0.291299 0.735888 0.076 Uiso 0.330(3) 1 calc R U P A 2
H1B_23 H 0.694064 0.242683 0.768326 0.076 Uiso 0.330(3) 1 calc R U P A 2
C2_23 C 0.7244(11) 0.3009(5) 0.8270(7) 0.0692(17) Uani 0.330(3) 1 d D . P A 2
H2A_23 H 0.691017 0.285693 0.858375 0.083 Uiso 0.330(3) 1 calc R U P A 2
H2B_23 H 0.791396 0.293161 0.835876 0.083 Uiso 0.330(3) 1 calc R U P A 2
C3_23 C 0.7109(11) 0.3566(5) 0.8277(7) 0.0693(19) Uani 0.330(3) 1 d D U P A 2
H3A_23 H 0.750766 0.372463 0.800232 0.083 Uiso 0.330(3) 1 calc R U P A 2
H3B_23 H 0.729207 0.369513 0.868361 0.083 Uiso 0.330(3) 1 calc R U P A 2
C4_23 C 0.6091(11) 0.3688(5) 0.8086(8) 0.0698(18) Uani 0.330(3) 1 d D . P A 2
H4A_23 H 0.570581 0.356735 0.839262 0.084 Uiso 0.330(3) 1 calc R U P A 2
H4B_23 H 0.601592 0.405096 0.805844 0.084 Uiso 0.330(3) 1 calc R U P A 2
C5_23 C 0.5746(11) 0.3457(3) 0.7487(7) 0.0641(16) Uani 0.330(3) 1 d D U P A 2
H5A_23 H 0.507290 0.352281 0.739325 0.077 Uiso 0.330(3) 1 calc R U P A 2
H5B_23 H 0.607614 0.360786 0.717026 0.077 Uiso 0.330(3) 1 calc R U P A 2
C6_23 C 0.4913(14) 0.1602(4) 0.7058(6) 0.078(2) Uani 0.330(3) 1 d D U P A 2
H6A_23 H 0.503114 0.165574 0.663923 0.094 Uiso 0.330(3) 1 calc R U P A 2
H6B_23 H 0.423693 0.154789 0.706108 0.094 Uiso 0.330(3) 1 calc R U P A 2
C7_23 C 0.542(2) 0.1139(4) 0.7285(7) 0.083(2) Uani 0.330(3) 1 d D . P A 2
H7A_23 H 0.605903 0.114402 0.716433 0.100 Uiso 0.330(3) 1 calc R U P A 2
H7B_23 H 0.509618 0.084773 0.709698 0.100 Uiso 0.330(3) 1 calc R U P A 2
C8_23 C 0.548(2) 0.1088(4) 0.7960(7) 0.086(3) Uani 0.330(3) 1 d D U P A 2
H8A_23 H 0.485220 0.100335 0.807126 0.103 Uiso 0.330(3) 1 calc R U P A 2
H8B_23 H 0.590169 0.081256 0.808817 0.103 Uiso 0.330(3) 1 calc R U P A 2
C9_23 C 0.5819(19) 0.1555(5) 0.8287(7) 0.081(2) Uani 0.330(3) 1 d D U P A 2
H9A_23 H 0.572364 0.152108 0.871316 0.097 Uiso 0.330(3) 1 calc R U P A 2
H9B_23 H 0.649558 0.158913 0.826373 0.097 Uiso 0.330(3) 1 calc R U P A 2
C10_23 C 0.5335(16) 0.2020(4) 0.8043(4) 0.076(2) Uani 0.330(3) 1 d D . P A 2
H10A_23 H 0.472867 0.204569 0.820707 0.091 Uiso 0.330(3) 1 calc R U P A 2
H10B_23 H 0.571451 0.230743 0.819038 0.091 Uiso 0.330(3) 1 calc R U P A 2
C11_23 C 0.5964(14) 0.2828(5) 0.5999(5) 0.079(2) Uani 0.330(3) 1 d D U P A 2
H11A_23 H 0.649530 0.305448 0.609953 0.095 Uiso 0.330(3) 1 calc R U P A 2
H11B_23 H 0.538698 0.302733 0.596749 0.095 Uiso 0.330(3) 1 calc R U P A 2
C12_23 C 0.6059(15) 0.2589(8) 0.5402(4) 0.086(3) Uani 0.330(3) 1 d D U P A 2
H12A_23 H 0.617660 0.284783 0.510932 0.103 Uiso 0.330(3) 1 calc R U P A 2
H12B_23 H 0.546726 0.242307 0.525690 0.103 Uiso 0.330(3) 1 calc R U P A 2
C13_23 C 0.6848(15) 0.2214(7) 0.5441(6) 0.091(3) Uani 0.330(3) 1 d D U P A 2
H13A_23 H 0.682036 0.202907 0.506132 0.109 Uiso 0.330(3) 1 calc R U P A 2
H13B_23 H 0.745062 0.239027 0.549693 0.109 Uiso 0.330(3) 1 calc R U P A 2
C14_23 C 0.6799(16) 0.1851(6) 0.5952(7) 0.088(3) Uani 0.330(3) 1 d D . P A 2
H14A_23 H 0.626925 0.162415 0.585052 0.106 Uiso 0.330(3) 1 calc R U P A 2
H14B_23 H 0.737548 0.165149 0.599801 0.106 Uiso 0.330(3) 1 calc R U P A 2
C15_23 C 0.6683(11) 0.2103(7) 0.6540(5) 0.081(2) Uani 0.330(3) 1 d D . P A 2
H15A_23 H 0.654547 0.185140 0.683559 0.098 Uiso 0.330(3) 1 calc R U P A 2
H15B_23 H 0.727464 0.226679 0.669065 0.098 Uiso 0.330(3) 1 calc R U P A 2
P1_26 P 0.5336(3) 0.26264(16) 0.70671(17) 0.0448(7) Uani 0.670(3) 1 d D U P A 1
N1_26 N 0.4343(4) 0.2815(3) 0.6837(3) 0.0536(15) Uani 0.670(3) 1 d D U P A 1
N2_26 N 0.5976(5) 0.2963(2) 0.7573(2) 0.0636(13) Uani 0.670(3) 1 d D U P A 1
N3_26 N 0.5316(4) 0.20765(19) 0.7394(3) 0.0672(13) Uani 0.670(3) 1 d D U P A 1
N4_26 N 0.6000(4) 0.2581(3) 0.6511(2) 0.0741(16) Uani 0.670(3) 1 d D U P A 1
C1_26 C 0.6362(7) 0.3432(3) 0.7400(3) 0.0629(16) Uani 0.670(3) 1 d D U P A 1
H1A_26 H 0.589319 0.369590 0.742161 0.076 Uiso 0.670(3) 1 calc R U P A 1
H1B_26 H 0.651249 0.341117 0.698370 0.076 Uiso 0.670(3) 1 calc R U P A 1
C2_26 C 0.7239(6) 0.3562(4) 0.7809(3) 0.0692(17) Uani 0.670(3) 1 d D . P A 1
H2A_26 H 0.773357 0.331922 0.775046 0.083 Uiso 0.670(3) 1 calc R U P A 1
H2B_26 H 0.746213 0.389169 0.770188 0.083 Uiso 0.670(3) 1 calc R U P A 1
C3_26 C 0.7057(7) 0.3561(4) 0.8461(3) 0.0693(19) Uani 0.670(3) 1 d D U P A 1
H3A_26 H 0.662688 0.383325 0.853381 0.083 Uiso 0.670(3) 1 calc R U P A 1
H3B_26 H 0.764771 0.361355 0.871836 0.083 Uiso 0.670(3) 1 calc R U P A 1
C4_26 C 0.6630(7) 0.3069(4) 0.8613(3) 0.0698(18) Uani 0.670(3) 1 d D . P A 1
H4A_26 H 0.646310 0.308134 0.902640 0.084 Uiso 0.670(3) 1 calc R U P A 1
H4B_26 H 0.709662 0.280426 0.859146 0.084 Uiso 0.670(3) 1 calc R U P A 1
C5_26 C 0.5764(6) 0.2947(4) 0.8190(2) 0.0641(16) Uani 0.670(3) 1 d D . P A 1
H5A_26 H 0.553660 0.261461 0.828174 0.077 Uiso 0.670(3) 1 calc R U P A 1
H5B_26 H 0.526651 0.318812 0.824656 0.077 Uiso 0.670(3) 1 calc R U P A 1
C6_26 C 0.4496(6) 0.1767(3) 0.7249(5) 0.078(2) Uani 0.670(3) 1 d D U P A 1
H6A_26 H 0.458551 0.157101 0.688944 0.094 Uiso 0.670(3) 1 calc R U P A 1
H6B_26 H 0.395083 0.198392 0.714722 0.094 Uiso 0.670(3) 1 calc R U P A 1
C7_26 C 0.4278(7) 0.1417(4) 0.7739(5) 0.083(2) Uani 0.670(3) 1 d D . P A 1
H7A_26 H 0.381345 0.117200 0.757121 0.100 Uiso 0.670(3) 1 calc R U P A 1
H7B_26 H 0.399974 0.160560 0.805022 0.100 Uiso 0.670(3) 1 calc R U P A 1
C8_26 C 0.5138(8) 0.1146(4) 0.8022(7) 0.126(8) Uani 0.670(3) 1 d D U P A 1
H8A_26 H 0.532941 0.089909 0.773670 0.151 Uiso 0.670(3) 1 calc R U P A 1
H8B_26 H 0.497861 0.096785 0.837964 0.151 Uiso 0.670(3) 1 calc R U P A 1
C9_26 C 0.5953(8) 0.1491(4) 0.8201(5) 0.081(2) Uani 0.670(3) 1 d D U P A 1
H9A_26 H 0.582441 0.167829 0.855961 0.097 Uiso 0.670(3) 1 calc R U P A 1
H9B_26 H 0.651857 0.129043 0.830922 0.097 Uiso 0.670(3) 1 calc R U P A 1
C10_26 C 0.6143(5) 0.1853(3) 0.7716(5) 0.076(2) Uani 0.670(3) 1 d D . P A 1
H10A_26 H 0.654727 0.211899 0.789843 0.091 Uiso 0.670(3) 1 calc R U P A 1
H10B_26 H 0.649307 0.167906 0.742567 0.091 Uiso 0.670(3) 1 calc R U P A 1
C11_26 C 0.5634(7) 0.2725(4) 0.5907(2) 0.079(2) Uani 0.670(3) 1 d D U P A 1
H11A_26 H 0.587914 0.305544 0.582069 0.095 Uiso 0.670(3) 1 calc R U P A 1
H11B_26 H 0.494818 0.275083 0.588513 0.095 Uiso 0.670(3) 1 calc R U P A 1
C12_26 C 0.5885(7) 0.2366(6) 0.5435(3) 0.086(3) Uani 0.670(3) 1 d D U P A 1
H12A_26 H 0.571369 0.251100 0.503567 0.103 Uiso 0.670(3) 1 calc R U P A 1
H12B_26 H 0.552171 0.205857 0.546137 0.103 Uiso 0.670(3) 1 calc R U P A 1
C13_26 C 0.6919(8) 0.2243(6) 0.5507(3) 0.091(3) Uani 0.670(3) 1 d D U P A 1
H13A_26 H 0.703478 0.196853 0.523490 0.109 Uiso 0.670(3) 1 calc R U P A 1
H13B_26 H 0.727413 0.253308 0.539187 0.109 Uiso 0.670(3) 1 calc R U P A 1
C14_26 C 0.7269(9) 0.2096(6) 0.6143(4) 0.088(3) Uani 0.670(3) 1 d D . P A 1
H14A_26 H 0.701941 0.176576 0.622669 0.106 Uiso 0.670(3) 1 calc R U P A 1
H14B_26 H 0.795609 0.207065 0.618063 0.106 Uiso 0.670(3) 1 calc R U P A 1
C15_26 C 0.6989(4) 0.2459(5) 0.6604(3) 0.081(2) Uani 0.670(3) 1 d D . P A 1
H15A_26 H 0.713422 0.231578 0.700659 0.098 Uiso 0.670(3) 1 calc R U P A 1
H15B_26 H 0.735842 0.276495 0.658485 0.098 Uiso 0.670(3) 1 calc R U P A 1
P1_1 P 0.16459(13) 0.20575(7) 0.61453(8) 0.0363(5) Uani 1 1 d D . . . .
N1_1 N 0.2316(3) 0.24874(17) 0.6352(2) 0.0390(15) Uani 1 1 d D . . . .
N2_1 N 0.1029(3) 0.18001(15) 0.66472(17) 0.0414(15) Uani 1 1 d D . . . .
N3_1 N 0.0819(3) 0.22295(16) 0.56079(17) 0.0488(18) Uani 1 1 d D . . . .
N4_1 N 0.2216(3) 0.15837(13) 0.5891(2) 0.0510(18) Uani 1 1 d D . . . .
C1_1 C 0.1531(4) 0.1508(3) 0.7127(3) 0.067(3) Uani 1 1 d D . . . .
H1A_1 H 0.183137 0.173223 0.743664 0.080 Uiso 1 1 calc R U . . .
H1B_1 H 0.202404 0.131276 0.696521 0.080 Uiso 1 1 calc R U . . .
C2_1 C 0.0869(5) 0.1163(3) 0.7406(4) 0.087(4) Uani 1 1 d D . . . .
H2A_1 H 0.121434 0.098233 0.774104 0.105 Uiso 1 1 calc R U . . .
H2B_1 H 0.061705 0.091725 0.710556 0.105 Uiso 1 1 calc R U . . .
C3_1 C 0.0066(5) 0.1446(3) 0.7632(3) 0.084(4) Uani 1 1 d D . . . .
H3A_1 H -0.038508 0.121168 0.777505 0.101 Uiso 1 1 calc R U . . .
H3B_1 H 0.030562 0.166038 0.796917 0.101 Uiso 1 1 calc R U . . .
C4_1 C -0.0413(4) 0.1759(3) 0.7128(4) 0.066(3) Uani 1 1 d D . . . .
H4A_1 H -0.072380 0.154001 0.681723 0.080 Uiso 1 1 calc R U . . .
H4B_1 H -0.089678 0.196498 0.728494 0.080 Uiso 1 1 calc R U . . .
C5_1 C 0.0270(4) 0.2092(2) 0.6850(3) 0.055(2) Uani 1 1 d D . . . .
H5A_1 H -0.005937 0.227197 0.650800 0.066 Uiso 1 1 calc R U . . .
H5B_1 H 0.052899 0.233849 0.714686 0.066 Uiso 1 1 calc R U . . .
C6_1 C 0.1084(5) 0.2613(3) 0.5199(4) 0.112(6) Uani 1 1 d D . . . .
H6A_1 H 0.150681 0.246527 0.493129 0.135 Uiso 1 1 calc R U . . .
H6B_1 H 0.143741 0.287210 0.543588 0.135 Uiso 1 1 calc R U . . .
C7_1 C 0.0284(6) 0.2855(3) 0.4820(4) 0.102(5) Uani 1 1 d D . . . .
H7A_1 H 0.053203 0.304998 0.450200 0.123 Uiso 1 1 calc R U . . .
H7B_1 H -0.003471 0.308599 0.507090 0.123 Uiso 1 1 calc R U . . .
C8_1 C -0.0421(6) 0.2484(3) 0.4537(3) 0.073(3) Uani 1 1 d D . . . .
H8A_1 H -0.014752 0.230696 0.421415 0.088 Uiso 1 1 calc R U . . .
H8B_1 H -0.097821 0.266319 0.435529 0.088 Uiso 1 1 calc R U . . .
C9_1 C -0.0717(5) 0.2110(4) 0.4983(4) 0.115(6) Uani 1 1 d D . . . .
H9A_1 H -0.113617 0.227387 0.524018 0.138 Uiso 1 1 calc R U . . .
H9B_1 H -0.107387 0.184327 0.476251 0.138 Uiso 1 1 calc R U . . .
C10_1 C 0.0088(5) 0.1883(3) 0.5374(4) 0.091(4) Uani 1 1 d D . . . .
H10A_1 H -0.016049 0.171771 0.571435 0.109 Uiso 1 1 calc R U . . .
H10B_1 H 0.037310 0.162508 0.514129 0.109 Uiso 1 1 calc R U . . .
C11_1 C 0.3198(3) 0.1631(3) 0.5801(4) 0.088(4) Uani 1 1 d D . . . .
H11A_1 H 0.357824 0.145318 0.612472 0.106 Uiso 1 1 calc R U . . .
H11B_1 H 0.337560 0.198362 0.582863 0.106 Uiso 1 1 calc R U . . .
C12_1 C 0.3419(7) 0.1429(3) 0.5205(4) 0.110(5) Uani 1 1 d D . . . .
H12A_1 H 0.410254 0.142064 0.519747 0.132 Uiso 1 1 calc R U . . .
H12B_1 H 0.315497 0.165204 0.488262 0.132 Uiso 1 1 calc R U . . .
C13_1 C 0.3026(6) 0.0912(3) 0.5091(4) 0.080(3) Uani 1 1 d D . . . .
H13A_1 H 0.309838 0.081489 0.467595 0.096 Uiso 1 1 calc R U . . .
H13B_1 H 0.338618 0.067637 0.536038 0.096 Uiso 1 1 calc R U . . .
C14_1 C 0.2002(6) 0.0880(4) 0.5190(5) 0.122(6) Uani 1 1 d D . . . .
H14A_1 H 0.162724 0.105875 0.486492 0.146 Uiso 1 1 calc R U . . .
H14B_1 H 0.180609 0.053015 0.517096 0.146 Uiso 1 1 calc R U . . .
C15_1 C 0.1803(6) 0.10957(18) 0.5785(4) 0.103(5) Uani 1 1 d D . . . .
H15A_1 H 0.112151 0.111953 0.579429 0.123 Uiso 1 1 calc R U . . .
H15B_1 H 0.205179 0.087078 0.610931 0.123 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
U1A S1 2.755(4) . ?
U1A S2 3.158(5) . ?
U1A S3 2.750(4) . ?
U1A N1_21 2.030(6) . ?
U1A N1_25 2.090(6) . ?
U1A N1_26 2.126(6) . ?
U1A N1_1 2.188(6) . ?
S1 S2 2.048(4) . ?
S2 S3 2.049(4) . ?
U1B S4 2.757(8) . ?
U1B S5 2.760(8) . ?
U1B N1_22 2.177(11) . ?
U1B N1_24 2.211(11) . ?
U1B N1_23 2.072(12) . ?
U1B N1_1 1.940(7) . ?
S4 S5 2.040(11) . ?
P1_21 N1_21 1.560(4) . ?
P1_21 N2_21 1.659(3) . ?
P1_21 N3_21 1.668(3) . ?
P1_21 N4_21 1.667(3) . ?
N2_21 C1_21 1.457(3) . ?
N2_21 C5_21 1.458(3) . ?
N3_21 C6_21 1.463(3) . ?
N3_21 C10_21 1.461(2) . ?
N4_21 C11_21 1.463(3) . ?
N4_21 C15_21 1.464(3) . ?
C1_21 H1A_21 0.9900 . ?
C1_21 H1B_21 0.9900 . ?
C1_21 C2_21 1.525(2) . ?
C2_21 H2A_21 0.9900 . ?
C2_21 H2B_21 0.9900 . ?
C2_21 C3_21 1.524(2) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3B_21 0.9900 . ?
C3_21 C4_21 1.524(2) . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4B_21 0.9900 . ?
C4_21 C5_21 1.525(2) . ?
C5_21 H5A_21 0.9900 . ?
C5_21 H5B_21 0.9900 . ?
C6_21 H6A_21 0.9900 . ?
C6_21 H6B_21 0.9900 . ?
C6_21 C7_21 1.519(2) . ?
C7_21 H7A_21 0.9900 . ?
C7_21 H7B_21 0.9900 . ?
C7_21 C8_21 1.524(2) . ?
C8_21 H8A_21 0.9900 . ?
C8_21 H8B_21 0.9900 . ?
C8_21 C9_21 1.523(2) . ?
C9_21 H9A_21 0.9900 . ?
C9_21 H9B_21 0.9900 . ?
C9_21 C10_21 1.519(2) . ?
C10_21 H10A_21 0.9900 . ?
C10_21 H10B_21 0.9900 . ?
C11_21 H11A_21 0.9900 . ?
C11_21 H11B_21 0.9900 . ?
C11_21 C12_21 1.517(3) . ?
C12_21 H12A_21 0.9900 . ?
C12_21 H12B_21 0.9900 . ?
C12_21 C13_21 1.524(3) . ?
C13_21 H13A_21 0.9900 . ?
C13_21 H13B_21 0.9900 . ?
C13_21 C14_21 1.523(3) . ?
C14_21 H14A_21 0.9900 . ?
C14_21 H14B_21 0.9900 . ?
C14_21 C15_21 1.520(3) . ?
C15_21 H15A_21 0.9900 . ?
C15_21 H15B_21 0.9900 . ?
P1_22 N1_22 1.558(4) . ?
P1_22 N2_22 1.665(3) . ?
P1_22 N3_22 1.664(3) . ?
P1_22 N4_22 1.669(3) . ?
N2_22 C1_22 1.462(3) . ?
N2_22 C5_22 1.463(3) . ?
N3_22 C6_22 1.461(3) . ?
N3_22 C10_22 1.461(3) . ?
N4_22 C11_22 1.466(3) . ?
N4_22 C15_22 1.466(3) . ?
C1_22 H1A_22 0.9900 . ?
C1_22 H1B_22 0.9900 . ?
C1_22 C2_22 1.525(3) . ?
C2_22 H2A_22 0.9900 . ?
C2_22 H2B_22 0.9900 . ?
C2_22 C3_22 1.524(3) . ?
C3_22 H3A_22 0.9900 . ?
C3_22 H3B_22 0.9900 . ?
C3_22 C4_22 1.525(3) . ?
C4_22 H4A_22 0.9900 . ?
C4_22 H4B_22 0.9900 . ?
C4_22 C5_22 1.524(3) . ?
C5_22 H5A_22 0.9900 . ?
C5_22 H5B_22 0.9900 . ?
C6_22 H6A_22 0.9900 . ?
C6_22 H6B_22 0.9900 . ?
C6_22 C7_22 1.516(3) . ?
C7_22 H7A_22 0.9900 . ?
C7_22 H7B_22 0.9900 . ?
C7_22 C8_22 1.523(3) . ?
C8_22 H8A_22 0.9900 . ?
C8_22 H8B_22 0.9900 . ?
C8_22 C9_22 1.522(3) . ?
C9_22 H9A_22 0.9900 . ?
C9_22 H9B_22 0.9900 . ?
C9_22 C10_22 1.516(3) . ?
C10_22 H10A_22 0.9900 . ?
C10_22 H10B_22 0.9900 . ?
C11_22 H11A_22 0.9900 . ?
C11_22 H11B_22 0.9900 . ?
C11_22 C12_22 1.517(3) . ?
C12_22 H12A_22 0.9900 . ?
C12_22 H12B_22 0.9900 . ?
C12_22 C13_22 1.525(3) . ?
C13_22 H13A_22 0.9900 . ?
C13_22 H13B_22 0.9900 . ?
C13_22 C14_22 1.523(3) . ?
C14_22 H14A_22 0.9900 . ?
C14_22 H14B_22 0.9900 . ?
C14_22 C15_22 1.519(3) . ?
C15_22 H15A_22 0.9900 . ?
C15_22 H15B_22 0.9900 . ?
P1_24 N1_24 1.558(4) . ?
P1_24 N2_24 1.669(3) . ?
P1_24 N3_24 1.665(3) . ?
P1_24 N4_24 1.665(3) . ?
N2_24 C1_24 1.465(3) . ?
N2_24 C5_24 1.465(3) . ?
N3_24 C6_24 1.465(3) . ?
N3_24 C10_24 1.464(3) . ?
N4_24 C11_24 1.463(3) . ?
N4_24 C15_24 1.463(3) . ?
C1_24 H1A_24 0.9900 . ?
C1_24 H1B_24 0.9900 . ?
C1_24 C2_24 1.524(3) . ?
C2_24 H2A_24 0.9900 . ?
C2_24 H2B_24 0.9900 . ?
C2_24 C3_24 1.525(3) . ?
C3_24 H3A_24 0.9900 . ?
C3_24 H3B_24 0.9900 . ?
C3_24 C4_24 1.525(3) . ?
C4_24 H4A_24 0.9900 . ?
C4_24 H4B_24 0.9900 . ?
C4_24 C5_24 1.523(3) . ?
C5_24 H5A_24 0.9900 . ?
C5_24 H5B_24 0.9900 . ?
C6_24 H6A_24 0.9900 . ?
C6_24 H6B_24 0.9900 . ?
C6_24 C7_24 1.516(3) . ?
C7_24 H7A_24 0.9900 . ?
C7_24 H7B_24 0.9900 . ?
C7_24 C8_24 1.523(3) . ?
C8_24 H8A_24 0.9900 . ?
C8_24 H8B_24 0.9900 . ?
C8_24 C9_24 1.522(3) . ?
C9_24 H9A_24 0.9900 . ?
C9_24 H9B_24 0.9900 . ?
C9_24 C10_24 1.516(3) . ?
C10_24 H10A_24 0.9900 . ?
C10_24 H10B_24 0.9900 . ?
C11_24 H11A_24 0.9900 . ?
C11_24 H11B_24 0.9900 . ?
C11_24 C12_24 1.517(3) . ?
C12_24 H12A_24 0.9900 . ?
C12_24 H12B_24 0.9900 . ?
C12_24 C13_24 1.524(3) . ?
C13_24 H13A_24 0.9900 . ?
C13_24 H13B_24 0.9900 . ?
C13_24 C14_24 1.523(3) . ?
C14_24 H14A_24 0.9900 . ?
C14_24 H14B_24 0.9900 . ?
C14_24 C15_24 1.520(3) . ?
C15_24 H15A_24 0.9900 . ?
C15_24 H15B_24 0.9900 . ?
P1_25 N1_25 1.559(4) . ?
P1_25 N2_25 1.673(3) . ?
P1_25 N3_25 1.662(3) . ?
P1_25 N4_25 1.663(3) . ?
N2_25 C1_25 1.466(3) . ?
N2_25 C5_25 1.467(3) . ?
N3_25 C6_25 1.459(2) . ?
N3_25 C10_25 1.460(2) . ?
N4_25 C11_25 1.461(2) . ?
N4_25 C15_25 1.460(2) . ?
C1_25 H1A_25 0.9900 . ?
C1_25 H1B_25 0.9900 . ?
C1_25 C2_25 1.523(3) . ?
C2_25 H2A_25 0.9900 . ?
C2_25 H2B_25 0.9900 . ?
C2_25 C3_25 1.525(3) . ?
C3_25 H3A_25 0.9900 . ?
C3_25 H3B_25 0.9900 . ?
C3_25 C4_25 1.525(3) . ?
C4_25 H4A_25 0.9900 . ?
C4_25 H4B_25 0.9900 . ?
C4_25 C5_25 1.523(3) . ?
C5_25 H5A_25 0.9900 . ?
C5_25 H5B_25 0.9900 . ?
C6_25 H6A_25 0.9900 . ?
C6_25 H6B_25 0.9900 . ?
C6_25 C7_25 1.515(3) . ?
C7_25 H7A_25 0.9900 . ?
C7_25 H7B_25 0.9900 . ?
C7_25 C8_25 1.523(3) . ?
C8_25 H8A_25 0.9900 . ?
C8_25 H8B_25 0.9900 . ?
C8_25 C9_25 1.523(3) . ?
C9_25 H9A_25 0.9900 . ?
C9_25 H9B_25 0.9900 . ?
C9_25 C10_25 1.516(3) . ?
C10_25 H10A_25 0.9900 . ?
C10_25 H10B_25 0.9900 . ?
C11_25 H11A_25 0.9900 . ?
C11_25 H11B_25 0.9900 . ?
C11_25 C12_25 1.516(3) . ?
C12_25 H12A_25 0.9900 . ?
C12_25 H12B_25 0.9900 . ?
C12_25 C13_25 1.524(3) . ?
C13_25 H13A_25 0.9900 . ?
C13_25 H13B_25 0.9900 . ?
C13_25 C14_25 1.522(3) . ?
C14_25 H14A_25 0.9900 . ?
C14_25 H14B_25 0.9900 . ?
C14_25 C15_25 1.518(3) . ?
C15_25 H15A_25 0.9900 . ?
C15_25 H15B_25 0.9900 . ?
P1_23 N1_23 1.559(4) . ?
P1_23 N2_23 1.666(3) . ?
P1_23 N3_23 1.663(3) . ?
P1_23 N4_23 1.667(3) . ?
N2_23 C1_23 1.462(3) . ?
N2_23 C5_23 1.462(3) . ?
N3_23 C6_23 1.459(3) . ?
N3_23 C10_23 1.459(2) . ?
N4_23 C11_23 1.464(3) . ?
N4_23 C15_23 1.463(3) . ?
C1_23 H1A_23 0.9900 . ?
C1_23 H1B_23 0.9900 . ?
C1_23 C2_23 1.525(3) . ?
C2_23 H2A_23 0.9900 . ?
C2_23 H2B_23 0.9900 . ?
C2_23 C3_23 1.524(3) . ?
C3_23 H3A_23 0.9900 . ?
C3_23 H3B_23 0.9900 . ?
C3_23 C4_23 1.525(3) . ?
C4_23 H4A_23 0.9900 . ?
C4_23 H4B_23 0.9900 . ?
C4_23 C5_23 1.524(3) . ?
C5_23 H5A_23 0.9900 . ?
C5_23 H5B_23 0.9900 . ?
C6_23 H6A_23 0.9900 . ?
C6_23 H6B_23 0.9900 . ?
C6_23 C7_23 1.516(3) . ?
C7_23 H7A_23 0.9900 . ?
C7_23 H7B_23 0.9900 . ?
C7_23 C8_23 1.523(3) . ?
C8_23 H8A_23 0.9900 . ?
C8_23 H8B_23 0.9900 . ?
C8_23 C9_23 1.523(3) . ?
C9_23 H9A_23 0.9900 . ?
C9_23 H9B_23 0.9900 . ?
C9_23 C10_23 1.516(3) . ?
C10_23 H10A_23 0.9900 . ?
C10_23 H10B_23 0.9900 . ?
C11_23 H11A_23 0.9900 . ?
C11_23 H11B_23 0.9900 . ?
C11_23 C12_23 1.517(3) . ?
C12_23 H12A_23 0.9900 . ?
C12_23 H12B_23 0.9900 . ?
C12_23 C13_23 1.524(3) . ?
C13_23 H13A_23 0.9900 . ?
C13_23 H13B_23 0.9900 . ?
C13_23 C14_23 1.523(3) . ?
C14_23 H14A_23 0.9900 . ?
C14_23 H14B_23 0.9900 . ?
C14_23 C15_23 1.519(3) . ?
C15_23 H15A_23 0.9900 . ?
C15_23 H15B_23 0.9900 . ?
P1_26 N1_26 1.559(4) . ?
P1_26 N2_26 1.662(3) . ?
P1_26 N3_26 1.666(3) . ?
P1_26 N4_26 1.666(3) . ?
N2_26 C1_26 1.459(3) . ?
N2_26 C5_26 1.460(3) . ?
N3_26 C6_26 1.461(3) . ?
N3_26 C10_26 1.462(3) . ?
N4_26 C11_26 1.460(3) . ?
N4_26 C15_26 1.461(3) . ?
C1_26 H1A_26 0.9900 . ?
C1_26 H1B_26 0.9900 . ?
C1_26 C2_26 1.526(3) . ?
C2_26 H2A_26 0.9900 . ?
C2_26 H2B_26 0.9900 . ?
C2_26 C3_26 1.524(3) . ?
C3_26 H3A_26 0.9900 . ?
C3_26 H3B_26 0.9900 . ?
C3_26 C4_26 1.524(3) . ?
C4_26 H4A_26 0.9900 . ?
C4_26 H4B_26 0.9900 . ?
C4_26 C5_26 1.526(3) . ?
C5_26 H5A_26 0.9900 . ?
C5_26 H5B_26 0.9900 . ?
C6_26 H6A_26 0.9900 . ?
C6_26 H6B_26 0.9900 . ?
C6_26 C7_26 1.517(3) . ?
C7_26 H7A_26 0.9900 . ?
C7_26 H7B_26 0.9900 . ?
C7_26 C8_26 1.523(3) . ?
C8_26 H8A_26 0.9900 . ?
C8_26 H8B_26 0.9900 . ?
C8_26 C9_26 1.523(3) . ?
C9_26 H9A_26 0.9900 . ?
C9_26 H9B_26 0.9900 . ?
C9_26 C10_26 1.517(3) . ?
C10_26 H10A_26 0.9900 . ?
C10_26 H10B_26 0.9900 . ?
C11_26 H11A_26 0.9900 . ?
C11_26 H11B_26 0.9900 . ?
C11_26 C12_26 1.517(3) . ?
C12_26 H12A_26 0.9900 . ?
C12_26 H12B_26 0.9900 . ?
C12_26 C13_26 1.524(3) . ?
C13_26 H13A_26 0.9900 . ?
C13_26 H13B_26 0.9900 . ?
C13_26 C14_26 1.523(3) . ?
C14_26 H14A_26 0.9900 . ?
C14_26 H14B_26 0.9900 . ?
C14_26 C15_26 1.520(3) . ?
C15_26 H15A_26 0.9900 . ?
C15_26 H15B_26 0.9900 . ?
P1_1 N1_1 1.554(4) . ?
P1_1 N2_1 1.669(3) . ?
P1_1 N3_1 1.674(3) . ?
P1_1 N4_1 1.663(3) . ?
N2_1 C1_1 1.469(3) . ?
N2_1 C5_1 1.466(3) . ?
N3_1 C6_1 1.470(3) . ?
N3_1 C10_1 1.470(3) . ?
N4_1 C11_1 1.461(2) . ?
N4_1 C15_1 1.461(2) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.523(3) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.525(3) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.524(3) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C4_1 C5_1 1.523(3) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C6_1 C7_1 1.511(3) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C7_1 C8_1 1.523(3) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C8_1 C9_1 1.523(3) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C9_1 C10_1 1.512(3) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C11_1 C12_1 1.519(2) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C12_1 C13_1 1.525(2) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C13_1 C14_1 1.523(2) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C14_1 C15_1 1.521(2) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?

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
S1 U1A S2 39.79(8) . . ?
S3 U1A S1 74.82(15) . . ?
S3 U1A S2 39.84(8) . . ?
N1_21 U1A S1 85.6(2) . . ?
N1_21 U1A S2 69.5(2) . . ?
N1_21 U1A S3 85.3(3) . . ?
N1_21 U1A N1_25 96.2(3) . . ?
N1_21 U1A N1_26 165.4(3) . . ?
N1_21 U1A N1_1 95.6(3) . . ?
N1_25 U1A S1 166.9(3) . . ?
N1_25 U1A S2 129.1(3) . . ?
N1_25 U1A S3 92.4(3) . . ?
N1_25 U1A N1_26 94.6(3) . . ?
N1_25 U1A N1_1 93.6(3) . . ?
N1_26 U1A S1 81.7(2) . . ?
N1_26 U1A S2 96.0(2) . . ?
N1_26 U1A S3 84.5(2) . . ?
N1_26 U1A N1_1 93.5(3) . . ?
N1_1 U1A S1 99.16(19) . . ?
N1_1 U1A S2 135.00(17) . . ?
N1_1 U1A S3 173.85(19) . . ?
S2 S1 U1A 80.77(14) . . ?
S1 S2 U1A 59.44(12) . . ?
S1 S2 S3 109.4(2) . . ?
S3 S2 U1A 59.29(12) . . ?
S2 S3 U1A 80.87(13) . . ?
S4 U1B S5 43.4(2) . . ?
N1_22 U1B S4 86.4(4) . . ?
N1_22 U1B S5 85.0(4) . . ?
N1_22 U1B N1_24 86.6(5) . . ?
N1_24 U1B S4 167.8(5) . . ?
N1_24 U1B S5 125.9(4) . . ?
N1_23 U1B S4 89.4(5) . . ?
N1_23 U1B S5 84.8(4) . . ?
N1_23 U1B N1_22 168.8(5) . . ?
N1_23 U1B N1_24 95.6(5) . . ?
N1_1 U1B S4 90.8(3) . . ?
N1_1 U1B S5 134.2(4) . . ?
N1_1 U1B N1_22 93.7(4) . . ?
N1_1 U1B N1_24 99.6(5) . . ?
N1_1 U1B N1_23 96.8(5) . . ?
S5 S4 U1B 68.38(13) . . ?
S4 S5 U1B 68.22(13) . . ?
N1_21 P1_21 N2_21 118.5(2) . . ?
N1_21 P1_21 N3_21 112.1(2) . . ?
N1_21 P1_21 N4_21 110.9(2) . . ?
N2_21 P1_21 N3_21 102.9(2) . . ?
N2_21 P1_21 N4_21 103.68(19) . . ?
N4_21 P1_21 N3_21 107.9(2) . . ?
P1_21 N1_21 U1A 160.2(4) . . ?
C1_21 N2_21 P1_21 120.1(3) . . ?
C1_21 N2_21 C5_21 114.2(4) . . ?
C5_21 N2_21 P1_21 119.1(3) . . ?
C6_21 N3_21 P1_21 117.5(3) . . ?
C10_21 N3_21 P1_21 122.6(3) . . ?
C10_21 N3_21 C6_21 118.1(4) . . ?
C11_21 N4_21 P1_21 119.9(3) . . ?
C11_21 N4_21 C15_21 115.8(4) . . ?
C15_21 N4_21 P1_21 122.4(3) . . ?
N2_21 C1_21 H1A_21 109.4 . . ?
N2_21 C1_21 H1B_21 109.4 . . ?
N2_21 C1_21 C2_21 111.0(4) . . ?
H1A_21 C1_21 H1B_21 108.0 . . ?
C2_21 C1_21 H1A_21 109.4 . . ?
C2_21 C1_21 H1B_21 109.4 . . ?
C1_21 C2_21 H2A_21 109.4 . . ?
C1_21 C2_21 H2B_21 109.4 . . ?
H2A_21 C2_21 H2B_21 108.0 . . ?
C3_21 C2_21 C1_21 111.2(5) . . ?
C3_21 C2_21 H2A_21 109.4 . . ?
C3_21 C2_21 H2B_21 109.4 . . ?
C2_21 C3_21 H3A_21 109.8 . . ?
C2_21 C3_21 H3B_21 109.8 . . ?
C2_21 C3_21 C4_21 109.5(5) . . ?
H3A_21 C3_21 H3B_21 108.2 . . ?
C4_21 C3_21 H3A_21 109.8 . . ?
C4_21 C3_21 H3B_21 109.8 . . ?
C3_21 C4_21 H4A_21 109.2 . . ?
C3_21 C4_21 H4B_21 109.2 . . ?
C3_21 C4_21 C5_21 112.0(5) . . ?
H4A_21 C4_21 H4B_21 107.9 . . ?
C5_21 C4_21 H4A_21 109.2 . . ?
C5_21 C4_21 H4B_21 109.2 . . ?
N2_21 C5_21 C4_21 110.5(4) . . ?
N2_21 C5_21 H5A_21 109.5 . . ?
N2_21 C5_21 H5B_21 109.5 . . ?
C4_21 C5_21 H5A_21 109.6 . . ?
C4_21 C5_21 H5B_21 109.5 . . ?
H5A_21 C5_21 H5B_21 108.1 . . ?
N3_21 C6_21 H6A_21 108.6 . . ?
N3_21 C6_21 H6B_21 108.6 . . ?
N3_21 C6_21 C7_21 114.8(4) . . ?
H6A_21 C6_21 H6B_21 107.5 . . ?
C7_21 C6_21 H6A_21 108.6 . . ?
C7_21 C6_21 H6B_21 108.6 . . ?
C6_21 C7_21 H7A_21 109.1 . . ?
C6_21 C7_21 H7B_21 109.1 . . ?
C6_21 C7_21 C8_21 112.3(5) . . ?
H7A_21 C7_21 H7B_21 107.9 . . ?
C8_21 C7_21 H7A_21 109.1 . . ?
C8_21 C7_21 H7B_21 109.1 . . ?
C7_21 C8_21 H8A_21 109.0 . . ?
C7_21 C8_21 H8B_21 109.0 . . ?
H8A_21 C8_21 H8B_21 107.8 . . ?
C9_21 C8_21 C7_21 112.9(5) . . ?
C9_21 C8_21 H8A_21 109.0 . . ?
C9_21 C8_21 H8B_21 109.0 . . ?
C8_21 C9_21 H9A_21 108.9 . . ?
C8_21 C9_21 H9B_21 108.9 . . ?
H9A_21 C9_21 H9B_21 107.7 . . ?
C10_21 C9_21 C8_21 113.6(5) . . ?
C10_21 C9_21 H9A_21 108.9 . . ?
C10_21 C9_21 H9B_21 108.9 . . ?
N3_21 C10_21 C9_21 115.1(4) . . ?
N3_21 C10_21 H10A_21 108.5 . . ?
N3_21 C10_21 H10B_21 108.5 . . ?
C9_21 C10_21 H10A_21 108.5 . . ?
C9_21 C10_21 H10B_21 108.5 . . ?
H10A_21 C10_21 H10B_21 107.5 . . ?
N4_21 C11_21 H11A_21 109.0 . . ?
N4_21 C11_21 H11B_21 109.0 . . ?
N4_21 C11_21 C12_21 113.1(4) . . ?
H11A_21 C11_21 H11B_21 107.8 . . ?
C12_21 C11_21 H11A_21 109.0 . . ?
C12_21 C11_21 H11B_21 109.0 . . ?
C11_21 C12_21 H12A_21 109.2 . . ?
C11_21 C12_21 H12B_21 109.2 . . ?
C11_21 C12_21 C13_21 111.9(5) . . ?
H12A_21 C12_21 H12B_21 107.9 . . ?
C13_21 C12_21 H12A_21 109.2 . . ?
C13_21 C12_21 H12B_21 109.2 . . ?
C12_21 C13_21 H13A_21 109.2 . . ?
C12_21 C13_21 H13B_21 109.2 . . ?
H13A_21 C13_21 H13B_21 107.9 . . ?
C14_21 C13_21 C12_21 112.3(5) . . ?
C14_21 C13_21 H13A_21 109.2 . . ?
C14_21 C13_21 H13B_21 109.2 . . ?
C13_21 C14_21 H14A_21 109.0 . . ?
C13_21 C14_21 H14B_21 109.0 . . ?
H14A_21 C14_21 H14B_21 107.8 . . ?
C15_21 C14_21 C13_21 112.9(5) . . ?
C15_21 C14_21 H14A_21 109.0 . . ?
C15_21 C14_21 H14B_21 109.0 . . ?
N4_21 C15_21 C14_21 112.1(4) . . ?
N4_21 C15_21 H15A_21 109.2 . . ?
N4_21 C15_21 H15B_21 109.2 . . ?
C14_21 C15_21 H15A_21 109.2 . . ?
C14_21 C15_21 H15B_21 109.2 . . ?
H15A_21 C15_21 H15B_21 107.9 . . ?
N1_22 P1_22 N2_22 118.2(2) . . ?
N1_22 P1_22 N3_22 112.5(2) . . ?
N1_22 P1_22 N4_22 111.0(2) . . ?
N2_22 P1_22 N4_22 103.41(19) . . ?
N3_22 P1_22 N2_22 102.9(2) . . ?
N3_22 P1_22 N4_22 108.0(2) . . ?
P1_22 N1_22 U1B 157.7(6) . . ?
C1_22 N2_22 P1_22 119.0(3) . . ?
C1_22 N2_22 C5_22 113.5(4) . . ?
C5_22 N2_22 P1_22 118.1(3) . . ?
C6_22 N3_22 P1_22 117.8(3) . . ?
C10_22 N3_22 P1_22 122.9(3) . . ?
C10_22 N3_22 C6_22 118.3(4) . . ?
C11_22 N4_22 P1_22 119.5(3) . . ?
C15_22 N4_22 P1_22 122.0(3) . . ?
C15_22 N4_22 C11_22 115.5(4) . . ?
N2_22 C1_22 H1A_22 109.5 . . ?
N2_22 C1_22 H1B_22 109.5 . . ?
N2_22 C1_22 C2_22 110.8(4) . . ?
H1A_22 C1_22 H1B_22 108.1 . . ?
C2_22 C1_22 H1A_22 109.5 . . ?
C2_22 C1_22 H1B_22 109.5 . . ?
C1_22 C2_22 H2A_22 109.4 . . ?
C1_22 C2_22 H2B_22 109.4 . . ?
H2A_22 C2_22 H2B_22 108.0 . . ?
C3_22 C2_22 C1_22 111.3(5) . . ?
C3_22 C2_22 H2A_22 109.4 . . ?
C3_22 C2_22 H2B_22 109.4 . . ?
C2_22 C3_22 H3A_22 109.8 . . ?
C2_22 C3_22 H3B_22 109.8 . . ?
C2_22 C3_22 C4_22 109.4(5) . . ?
H3A_22 C3_22 H3B_22 108.2 . . ?
C4_22 C3_22 H3A_22 109.8 . . ?
C4_22 C3_22 H3B_22 109.8 . . ?
C3_22 C4_22 H4A_22 109.2 . . ?
C3_22 C4_22 H4B_22 109.2 . . ?
H4A_22 C4_22 H4B_22 107.9 . . ?
C5_22 C4_22 C3_22 112.0(5) . . ?
C5_22 C4_22 H4A_22 109.2 . . ?
C5_22 C4_22 H4B_22 109.2 . . ?
N2_22 C5_22 C4_22 110.4(4) . . ?
N2_22 C5_22 H5A_22 109.6 . . ?
N2_22 C5_22 H5B_22 109.6 . . ?
C4_22 C5_22 H5A_22 109.6 . . ?
C4_22 C5_22 H5B_22 109.6 . . ?
H5A_22 C5_22 H5B_22 108.1 . . ?
N3_22 C6_22 H6A_22 108.5 . . ?
N3_22 C6_22 H6B_22 108.5 . . ?
N3_22 C6_22 C7_22 115.1(4) . . ?
H6A_22 C6_22 H6B_22 107.5 . . ?
C7_22 C6_22 H6A_22 108.5 . . ?
C7_22 C6_22 H6B_22 108.5 . . ?
C6_22 C7_22 H7A_22 109.1 . . ?
C6_22 C7_22 H7B_22 109.1 . . ?
C6_22 C7_22 C8_22 112.5(5) . . ?
H7A_22 C7_22 H7B_22 107.8 . . ?
C8_22 C7_22 H7A_22 109.1 . . ?
C8_22 C7_22 H7B_22 109.1 . . ?
C7_22 C8_22 H8A_22 109.0 . . ?
C7_22 C8_22 H8B_22 109.0 . . ?
H8A_22 C8_22 H8B_22 107.8 . . ?
C9_22 C8_22 C7_22 112.9(5) . . ?
C9_22 C8_22 H8A_22 109.0 . . ?
C9_22 C8_22 H8B_22 109.0 . . ?
C8_22 C9_22 H9A_22 108.8 . . ?
C8_22 C9_22 H9B_22 108.8 . . ?
H9A_22 C9_22 H9B_22 107.7 . . ?
C10_22 C9_22 C8_22 113.7(5) . . ?
C10_22 C9_22 H9A_22 108.8 . . ?
C10_22 C9_22 H9B_22 108.8 . . ?
N3_22 C10_22 C9_22 115.3(4) . . ?
N3_22 C10_22 H10A_22 108.5 . . ?
N3_22 C10_22 H10B_22 108.5 . . ?
C9_22 C10_22 H10A_22 108.5 . . ?
C9_22 C10_22 H10B_22 108.5 . . ?
H10A_22 C10_22 H10B_22 107.5 . . ?
N4_22 C11_22 H11A_22 109.0 . . ?
N4_22 C11_22 H11B_22 109.0 . . ?
N4_22 C11_22 C12_22 113.0(4) . . ?
H11A_22 C11_22 H11B_22 107.8 . . ?
C12_22 C11_22 H11A_22 109.0 . . ?
C12_22 C11_22 H11B_22 109.0 . . ?
C11_22 C12_22 H12A_22 109.2 . . ?
C11_22 C12_22 H12B_22 109.2 . . ?
C11_22 C12_22 C13_22 111.8(5) . . ?
H12A_22 C12_22 H12B_22 107.9 . . ?
C13_22 C12_22 H12A_22 109.2 . . ?
C13_22 C12_22 H12B_22 109.2 . . ?
C12_22 C13_22 H13A_22 109.2 . . ?
C12_22 C13_22 H13B_22 109.2 . . ?
H13A_22 C13_22 H13B_22 107.9 . . ?
C14_22 C13_22 C12_22 112.2(5) . . ?
C14_22 C13_22 H13A_22 109.2 . . ?
C14_22 C13_22 H13B_22 109.2 . . ?
C13_22 C14_22 H14A_22 109.0 . . ?
C13_22 C14_22 H14B_22 109.0 . . ?
H14A_22 C14_22 H14B_22 107.8 . . ?
C15_22 C14_22 C13_22 112.9(5) . . ?
C15_22 C14_22 H14A_22 109.0 . . ?
C15_22 C14_22 H14B_22 109.0 . . ?
N4_22 C15_22 C14_22 112.1(4) . . ?
N4_22 C15_22 H15A_22 109.2 . . ?
N4_22 C15_22 H15B_22 109.2 . . ?
C14_22 C15_22 H15A_22 109.2 . . ?
C14_22 C15_22 H15B_22 109.2 . . ?
H15A_22 C15_22 H15B_22 107.9 . . ?
N1_24 P1_24 N2_24 117.9(2) . . ?
N1_24 P1_24 N3_24 112.5(2) . . ?
N1_24 P1_24 N4_24 111.2(2) . . ?
N3_24 P1_24 N2_24 102.7(2) . . ?
N4_24 P1_24 N2_24 103.40(19) . . ?
N4_24 P1_24 N3_24 108.2(2) . . ?
P1_24 N1_24 U1B 154.7(6) . . ?
C1_24 N2_24 P1_24 118.4(3) . . ?
C5_24 N2_24 P1_24 117.5(3) . . ?
C5_24 N2_24 C1_24 113.2(4) . . ?
C6_24 N3_24 P1_24 117.4(3) . . ?
C10_24 N3_24 P1_24 122.5(3) . . ?
C10_24 N3_24 C6_24 117.8(4) . . ?
C11_24 N4_24 P1_24 120.1(3) . . ?
C11_24 N4_24 C15_24 116.0(4) . . ?
C15_24 N4_24 P1_24 122.7(3) . . ?
N2_24 C1_24 H1A_24 109.5 . . ?
N2_24 C1_24 H1B_24 109.5 . . ?
N2_24 C1_24 C2_24 110.8(4) . . ?
H1A_24 C1_24 H1B_24 108.1 . . ?
C2_24 C1_24 H1A_24 109.5 . . ?
C2_24 C1_24 H1B_24 109.5 . . ?
C1_24 C2_24 H2A_24 109.4 . . ?
C1_24 C2_24 H2B_24 109.4 . . ?
C1_24 C2_24 C3_24 111.3(5) . . ?
H2A_24 C2_24 H2B_24 108.0 . . ?
C3_24 C2_24 H2A_24 109.4 . . ?
C3_24 C2_24 H2B_24 109.4 . . ?
C2_24 C3_24 H3A_24 109.8 . . ?
C2_24 C3_24 H3B_24 109.8 . . ?
C2_24 C3_24 C4_24 109.3(5) . . ?
H3A_24 C3_24 H3B_24 108.3 . . ?
C4_24 C3_24 H3A_24 109.8 . . ?
C4_24 C3_24 H3B_24 109.8 . . ?
C3_24 C4_24 H4A_24 109.2 . . ?
C3_24 C4_24 H4B_24 109.2 . . ?
H4A_24 C4_24 H4B_24 107.9 . . ?
C5_24 C4_24 C3_24 112.0(5) . . ?
C5_24 C4_24 H4A_24 109.2 . . ?
C5_24 C4_24 H4B_24 109.2 . . ?
N2_24 C5_24 C4_24 110.4(4) . . ?
N2_24 C5_24 H5A_24 109.6 . . ?
N2_24 C5_24 H5B_24 109.6 . . ?
C4_24 C5_24 H5A_24 109.6 . . ?
C4_24 C5_24 H5B_24 109.6 . . ?
H5A_24 C5_24 H5B_24 108.1 . . ?
N3_24 C6_24 H6A_24 108.5 . . ?
N3_24 C6_24 H6B_24 108.5 . . ?
N3_24 C6_24 C7_24 114.9(4) . . ?
H6A_24 C6_24 H6B_24 107.5 . . ?
C7_24 C6_24 H6A_24 108.5 . . ?
C7_24 C6_24 H6B_24 108.5 . . ?
C6_24 C7_24 H7A_24 109.1 . . ?
C6_24 C7_24 H7B_24 109.1 . . ?
C6_24 C7_24 C8_24 112.5(5) . . ?
H7A_24 C7_24 H7B_24 107.8 . . ?
C8_24 C7_24 H7A_24 109.1 . . ?
C8_24 C7_24 H7B_24 109.1 . . ?
C7_24 C8_24 H8A_24 109.0 . . ?
C7_24 C8_24 H8B_24 109.0 . . ?
H8A_24 C8_24 H8B_24 107.8 . . ?
C9_24 C8_24 C7_24 112.9(5) . . ?
C9_24 C8_24 H8A_24 109.0 . . ?
C9_24 C8_24 H8B_24 109.0 . . ?
C8_24 C9_24 H9A_24 108.8 . . ?
C8_24 C9_24 H9B_24 108.8 . . ?
H9A_24 C9_24 H9B_24 107.7 . . ?
C10_24 C9_24 C8_24 113.7(5) . . ?
C10_24 C9_24 H9A_24 108.8 . . ?
C10_24 C9_24 H9B_24 108.8 . . ?
N3_24 C10_24 C9_24 115.1(4) . . ?
N3_24 C10_24 H10A_24 108.5 . . ?
N3_24 C10_24 H10B_24 108.5 . . ?
C9_24 C10_24 H10A_24 108.5 . . ?
C9_24 C10_24 H10B_24 108.5 . . ?
H10A_24 C10_24 H10B_24 107.5 . . ?
N4_24 C11_24 H11A_24 109.0 . . ?
N4_24 C11_24 H11B_24 109.0 . . ?
N4_24 C11_24 C12_24 113.1(4) . . ?
H11A_24 C11_24 H11B_24 107.8 . . ?
C12_24 C11_24 H11A_24 109.0 . . ?
C12_24 C11_24 H11B_24 109.0 . . ?
C11_24 C12_24 H12A_24 109.2 . . ?
C11_24 C12_24 H12B_24 109.2 . . ?
C11_24 C12_24 C13_24 111.9(5) . . ?
H12A_24 C12_24 H12B_24 107.9 . . ?
C13_24 C12_24 H12A_24 109.2 . . ?
C13_24 C12_24 H12B_24 109.2 . . ?
C12_24 C13_24 H13A_24 109.1 . . ?
C12_24 C13_24 H13B_24 109.1 . . ?
H13A_24 C13_24 H13B_24 107.9 . . ?
C14_24 C13_24 C12_24 112.3(5) . . ?
C14_24 C13_24 H13A_24 109.1 . . ?
C14_24 C13_24 H13B_24 109.1 . . ?
C13_24 C14_24 H14A_24 109.0 . . ?
C13_24 C14_24 H14B_24 109.0 . . ?
H14A_24 C14_24 H14B_24 107.8 . . ?
C15_24 C14_24 C13_24 113.0(5) . . ?
C15_24 C14_24 H14A_24 109.0 . . ?
C15_24 C14_24 H14B_24 109.0 . . ?
N4_24 C15_24 C14_24 112.2(4) . . ?
N4_24 C15_24 H15A_24 109.2 . . ?
N4_24 C15_24 H15B_24 109.2 . . ?
C14_24 C15_24 H15A_24 109.2 . . ?
C14_24 C15_24 H15B_24 109.2 . . ?
H15A_24 C15_24 H15B_24 107.9 . . ?
N1_25 P1_25 N2_25 117.6(2) . . ?
N1_25 P1_25 N3_25 112.6(2) . . ?
N1_25 P1_25 N4_25 111.3(2) . . ?
N3_25 P1_25 N2_25 102.65(19) . . ?
N3_25 P1_25 N4_25 108.4(2) . . ?
N4_25 P1_25 N2_25 103.40(19) . . ?
P1_25 N1_25 U1A 164.3(4) . . ?
C1_25 N2_25 P1_25 118.1(3) . . ?
C1_25 N2_25 C5_25 113.1(4) . . ?
C5_25 N2_25 P1_25 117.1(3) . . ?
C6_25 N3_25 P1_25 118.2(3) . . ?
C6_25 N3_25 C10_25 118.6(4) . . ?
C10_25 N3_25 P1_25 123.1(3) . . ?
C11_25 N4_25 P1_25 120.4(3) . . ?
C15_25 N4_25 P1_25 123.2(3) . . ?
C15_25 N4_25 C11_25 116.4(4) . . ?
N2_25 C1_25 H1A_25 109.5 . . ?
N2_25 C1_25 H1B_25 109.5 . . ?
N2_25 C1_25 C2_25 110.9(4) . . ?
H1A_25 C1_25 H1B_25 108.1 . . ?
C2_25 C1_25 H1A_25 109.5 . . ?
C2_25 C1_25 H1B_25 109.5 . . ?
C1_25 C2_25 H2A_25 109.4 . . ?
C1_25 C2_25 H2B_25 109.4 . . ?
C1_25 C2_25 C3_25 111.4(5) . . ?
H2A_25 C2_25 H2B_25 108.0 . . ?
C3_25 C2_25 H2A_25 109.4 . . ?
C3_25 C2_25 H2B_25 109.4 . . ?
C2_25 C3_25 H3A_25 109.8 . . ?
C2_25 C3_25 H3B_25 109.8 . . ?
C2_25 C3_25 C4_25 109.3(5) . . ?
H3A_25 C3_25 H3B_25 108.3 . . ?
C4_25 C3_25 H3A_25 109.8 . . ?
C4_25 C3_25 H3B_25 109.8 . . ?
C3_25 C4_25 H4A_25 109.2 . . ?
C3_25 C4_25 H4B_25 109.2 . . ?
H4A_25 C4_25 H4B_25 107.9 . . ?
C5_25 C4_25 C3_25 112.0(5) . . ?
C5_25 C4_25 H4A_25 109.2 . . ?
C5_25 C4_25 H4B_25 109.2 . . ?
N2_25 C5_25 C4_25 110.4(4) . . ?
N2_25 C5_25 H5A_25 109.6 . . ?
N2_25 C5_25 H5B_25 109.6 . . ?
C4_25 C5_25 H5A_25 109.6 . . ?
C4_25 C5_25 H5B_25 109.6 . . ?
H5A_25 C5_25 H5B_25 108.1 . . ?
N3_25 C6_25 H6A_25 108.4 . . ?
N3_25 C6_25 H6B_25 108.4 . . ?
N3_25 C6_25 C7_25 115.4(4) . . ?
H6A_25 C6_25 H6B_25 107.5 . . ?
C7_25 C6_25 H6A_25 108.4 . . ?
C7_25 C6_25 H6B_25 108.4 . . ?
C6_25 C7_25 H7A_25 109.1 . . ?
C6_25 C7_25 H7B_25 109.1 . . ?
C6_25 C7_25 C8_25 112.6(5) . . ?
H7A_25 C7_25 H7B_25 107.8 . . ?
C8_25 C7_25 H7A_25 109.1 . . ?
C8_25 C7_25 H7B_25 109.1 . . ?
C7_25 C8_25 H8A_25 109.0 . . ?
C7_25 C8_25 H8B_25 109.0 . . ?
H8A_25 C8_25 H8B_25 107.8 . . ?
C9_25 C8_25 C7_25 112.9(5) . . ?
C9_25 C8_25 H8A_25 109.0 . . ?
C9_25 C8_25 H8B_25 109.0 . . ?
C8_25 C9_25 H9A_25 108.8 . . ?
C8_25 C9_25 H9B_25 108.8 . . ?
H9A_25 C9_25 H9B_25 107.7 . . ?
C10_25 C9_25 C8_25 113.7(5) . . ?
C10_25 C9_25 H9A_25 108.8 . . ?
C10_25 C9_25 H9B_25 108.8 . . ?
N3_25 C10_25 C9_25 115.4(4) . . ?
N3_25 C10_25 H10A_25 108.4 . . ?
N3_25 C10_25 H10B_25 108.4 . . ?
C9_25 C10_25 H10A_25 108.4 . . ?
C9_25 C10_25 H10B_25 108.4 . . ?
H10A_25 C10_25 H10B_25 107.5 . . ?
N4_25 C11_25 H11A_25 108.9 . . ?
N4_25 C11_25 H11B_25 108.9 . . ?
N4_25 C11_25 C12_25 113.3(4) . . ?
H11A_25 C11_25 H11B_25 107.7 . . ?
C12_25 C11_25 H11A_25 108.9 . . ?
C12_25 C11_25 H11B_25 108.9 . . ?
C11_25 C12_25 H12A_25 109.2 . . ?
C11_25 C12_25 H12B_25 109.2 . . ?
C11_25 C12_25 C13_25 111.9(5) . . ?
H12A_25 C12_25 H12B_25 107.9 . . ?
C13_25 C12_25 H12A_25 109.2 . . ?
C13_25 C12_25 H12B_25 109.2 . . ?
C12_25 C13_25 H13A_25 109.1 . . ?
C12_25 C13_25 H13B_25 109.1 . . ?
H13A_25 C13_25 H13B_25 107.9 . . ?
C14_25 C13_25 C12_25 112.3(5) . . ?
C14_25 C13_25 H13A_25 109.1 . . ?
C14_25 C13_25 H13B_25 109.1 . . ?
C13_25 C14_25 H14A_25 109.0 . . ?
C13_25 C14_25 H14B_25 109.0 . . ?
H14A_25 C14_25 H14B_25 107.8 . . ?
C15_25 C14_25 C13_25 113.1(5) . . ?
C15_25 C14_25 H14A_25 109.0 . . ?
C15_25 C14_25 H14B_25 109.0 . . ?
N4_25 C15_25 C14_25 112.5(4) . . ?
N4_25 C15_25 H15A_25 109.1 . . ?
N4_25 C15_25 H15B_25 109.1 . . ?
C14_25 C15_25 H15A_25 109.1 . . ?
C14_25 C15_25 H15B_25 109.1 . . ?
H15A_25 C15_25 H15B_25 107.8 . . ?
N1_23 P1_23 N2_23 118.0(2) . . ?
N1_23 P1_23 N3_23 112.6(2) . . ?
N1_23 P1_23 N4_23 111.0(2) . . ?
N2_23 P1_23 N4_23 103.44(19) . . ?
N3_23 P1_23 N2_23 102.9(2) . . ?
N3_23 P1_23 N4_23 108.1(2) . . ?
P1_23 N1_23 U1B 152.1(6) . . ?
C1_23 N2_23 P1_23 119.1(3) . . ?
C1_23 N2_23 C5_23 113.6(4) . . ?
C5_23 N2_23 P1_23 118.2(3) . . ?
C6_23 N3_23 P1_23 118.1(3) . . ?
C6_23 N3_23 C10_23 118.7(4) . . ?
C10_23 N3_23 P1_23 123.1(3) . . ?
C11_23 N4_23 P1_23 119.8(3) . . ?
C15_23 N4_23 P1_23 122.5(3) . . ?
C15_23 N4_23 C11_23 115.9(4) . . ?
N2_23 C1_23 H1A_23 109.5 . . ?
N2_23 C1_23 H1B_23 109.5 . . ?
N2_23 C1_23 C2_23 110.9(4) . . ?
H1A_23 C1_23 H1B_23 108.1 . . ?
C2_23 C1_23 H1A_23 109.5 . . ?
C2_23 C1_23 H1B_23 109.5 . . ?
C1_23 C2_23 H2A_23 109.4 . . ?
C1_23 C2_23 H2B_23 109.4 . . ?
H2A_23 C2_23 H2B_23 108.0 . . ?
C3_23 C2_23 C1_23 111.3(5) . . ?
C3_23 C2_23 H2A_23 109.4 . . ?
C3_23 C2_23 H2B_23 109.4 . . ?
C2_23 C3_23 H3A_23 109.8 . . ?
C2_23 C3_23 H3B_23 109.8 . . ?
C2_23 C3_23 C4_23 109.5(5) . . ?
H3A_23 C3_23 H3B_23 108.2 . . ?
C4_23 C3_23 H3A_23 109.8 . . ?
C4_23 C3_23 H3B_23 109.8 . . ?
C3_23 C4_23 H4A_23 109.2 . . ?
C3_23 C4_23 H4B_23 109.2 . . ?
H4A_23 C4_23 H4B_23 107.9 . . ?
C5_23 C4_23 C3_23 112.0(5) . . ?
C5_23 C4_23 H4A_23 109.2 . . ?
C5_23 C4_23 H4B_23 109.2 . . ?
N2_23 C5_23 C4_23 110.4(4) . . ?
N2_23 C5_23 H5A_23 109.6 . . ?
N2_23 C5_23 H5B_23 109.6 . . ?
C4_23 C5_23 H5A_23 109.6 . . ?
C4_23 C5_23 H5B_23 109.6 . . ?
H5A_23 C5_23 H5B_23 108.1 . . ?
N3_23 C6_23 H6A_23 108.4 . . ?
N3_23 C6_23 H6B_23 108.4 . . ?
N3_23 C6_23 C7_23 115.3(4) . . ?
H6A_23 C6_23 H6B_23 107.5 . . ?
C7_23 C6_23 H6A_23 108.4 . . ?
C7_23 C6_23 H6B_23 108.4 . . ?
C6_23 C7_23 H7A_23 109.1 . . ?
C6_23 C7_23 H7B_23 109.1 . . ?
C6_23 C7_23 C8_23 112.6(5) . . ?
H7A_23 C7_23 H7B_23 107.8 . . ?
C8_23 C7_23 H7A_23 109.1 . . ?
C8_23 C7_23 H7B_23 109.1 . . ?
C7_23 C8_23 H8A_23 109.0 . . ?
C7_23 C8_23 H8B_23 109.0 . . ?
H8A_23 C8_23 H8B_23 107.8 . . ?
C9_23 C8_23 C7_23 112.9(5) . . ?
C9_23 C8_23 H8A_23 109.0 . . ?
C9_23 C8_23 H8B_23 109.0 . . ?
C8_23 C9_23 H9A_23 108.8 . . ?
C8_23 C9_23 H9B_23 108.8 . . ?
H9A_23 C9_23 H9B_23 107.7 . . ?
C10_23 C9_23 C8_23 113.7(5) . . ?
C10_23 C9_23 H9A_23 108.8 . . ?
C10_23 C9_23 H9B_23 108.8 . . ?
N3_23 C10_23 C9_23 115.5(4) . . ?
N3_23 C10_23 H10A_23 108.4 . . ?
N3_23 C10_23 H10B_23 108.4 . . ?
C9_23 C10_23 H10A_23 108.4 . . ?
C9_23 C10_23 H10B_23 108.4 . . ?
H10A_23 C10_23 H10B_23 107.5 . . ?
N4_23 C11_23 H11A_23 109.0 . . ?
N4_23 C11_23 H11B_23 109.0 . . ?
N4_23 C11_23 C12_23 113.1(4) . . ?
H11A_23 C11_23 H11B_23 107.8 . . ?
C12_23 C11_23 H11A_23 109.0 . . ?
C12_23 C11_23 H11B_23 109.0 . . ?
C11_23 C12_23 H12A_23 109.2 . . ?
C11_23 C12_23 H12B_23 109.2 . . ?
C11_23 C12_23 C13_23 111.9(5) . . ?
H12A_23 C12_23 H12B_23 107.9 . . ?
C13_23 C12_23 H12A_23 109.2 . . ?
C13_23 C12_23 H12B_23 109.2 . . ?
C12_23 C13_23 H13A_23 109.1 . . ?
C12_23 C13_23 H13B_23 109.1 . . ?
H13A_23 C13_23 H13B_23 107.9 . . ?
C14_23 C13_23 C12_23 112.3(5) . . ?
C14_23 C13_23 H13A_23 109.1 . . ?
C14_23 C13_23 H13B_23 109.1 . . ?
C13_23 C14_23 H14A_23 109.0 . . ?
C13_23 C14_23 H14B_23 109.0 . . ?
H14A_23 C14_23 H14B_23 107.8 . . ?
C15_23 C14_23 C13_23 113.0(5) . . ?
C15_23 C14_23 H14A_23 109.0 . . ?
C15_23 C14_23 H14B_23 109.0 . . ?
N4_23 C15_23 C14_23 112.2(4) . . ?
N4_23 C15_23 H15A_23 109.2 . . ?
N4_23 C15_23 H15B_23 109.2 . . ?
C14_23 C15_23 H15A_23 109.2 . . ?
C14_23 C15_23 H15B_23 109.2 . . ?
H15A_23 C15_23 H15B_23 107.9 . . ?
N1_26 P1_26 N2_26 118.2(2) . . ?
N1_26 P1_26 N3_26 112.4(2) . . ?
N1_26 P1_26 N4_26 111.0(2) . . ?
N2_26 P1_26 N3_26 102.82(19) . . ?
N2_26 P1_26 N4_26 103.58(19) . . ?
N3_26 P1_26 N4_26 108.0(2) . . ?
P1_26 N1_26 U1A 158.4(4) . . ?
C1_26 N2_26 P1_26 119.7(3) . . ?
C1_26 N2_26 C5_26 114.0(4) . . ?
C5_26 N2_26 P1_26 118.7(3) . . ?
C6_26 N3_26 P1_26 117.8(3) . . ?
C6_26 N3_26 C10_26 118.3(4) . . ?
C10_26 N3_26 P1_26 122.7(3) . . ?
C11_26 N4_26 P1_26 120.3(3) . . ?
C11_26 N4_26 C15_26 116.4(4) . . ?
C15_26 N4_26 P1_26 122.9(3) . . ?
N2_26 C1_26 H1A_26 109.5 . . ?
N2_26 C1_26 H1B_26 109.5 . . ?
N2_26 C1_26 C2_26 110.9(4) . . ?
H1A_26 C1_26 H1B_26 108.1 . . ?
C2_26 C1_26 H1A_26 109.5 . . ?
C2_26 C1_26 H1B_26 109.5 . . ?
C1_26 C2_26 H2A_26 109.4 . . ?
C1_26 C2_26 H2B_26 109.4 . . ?
H2A_26 C2_26 H2B_26 108.0 . . ?
C3_26 C2_26 C1_26 111.3(5) . . ?
C3_26 C2_26 H2A_26 109.4 . . ?
C3_26 C2_26 H2B_26 109.4 . . ?
C2_26 C3_26 H3A_26 109.8 . . ?
C2_26 C3_26 H3B_26 109.8 . . ?
C2_26 C3_26 C4_26 109.6(5) . . ?
H3A_26 C3_26 H3B_26 108.2 . . ?
C4_26 C3_26 H3A_26 109.8 . . ?
C4_26 C3_26 H3B_26 109.8 . . ?
C3_26 C4_26 H4A_26 109.2 . . ?
C3_26 C4_26 H4B_26 109.2 . . ?
C3_26 C4_26 C5_26 111.9(5) . . ?
H4A_26 C4_26 H4B_26 107.9 . . ?
C5_26 C4_26 H4A_26 109.2 . . ?
C5_26 C4_26 H4B_26 109.2 . . ?
N2_26 C5_26 C4_26 110.4(4) . . ?
N2_26 C5_26 H5A_26 109.6 . . ?
N2_26 C5_26 H5B_26 109.6 . . ?
C4_26 C5_26 H5A_26 109.6 . . ?
C4_26 C5_26 H5B_26 109.6 . . ?
H5A_26 C5_26 H5B_26 108.1 . . ?
N3_26 C6_26 H6A_26 108.5 . . ?
N3_26 C6_26 H6B_26 108.5 . . ?
N3_26 C6_26 C7_26 115.0(4) . . ?
H6A_26 C6_26 H6B_26 107.5 . . ?
C7_26 C6_26 H6A_26 108.5 . . ?
C7_26 C6_26 H6B_26 108.5 . . ?
C6_26 C7_26 H7A_26 109.1 . . ?
C6_26 C7_26 H7B_26 109.1 . . ?
C6_26 C7_26 C8_26 112.5(5) . . ?
H7A_26 C7_26 H7B_26 107.8 . . ?
C8_26 C7_26 H7A_26 109.1 . . ?
C8_26 C7_26 H7B_26 109.1 . . ?
C7_26 C8_26 H8A_26 109.0 . . ?
C7_26 C8_26 H8B_26 109.0 . . ?
C7_26 C8_26 C9_26 112.9(5) . . ?
H8A_26 C8_26 H8B_26 107.8 . . ?
C9_26 C8_26 H8A_26 109.0 . . ?
C9_26 C8_26 H8B_26 109.0 . . ?
C8_26 C9_26 H9A_26 108.8 . . ?
C8_26 C9_26 H9B_26 108.8 . . ?
H9A_26 C9_26 H9B_26 107.7 . . ?
C10_26 C9_26 C8_26 113.6(5) . . ?
C10_26 C9_26 H9A_26 108.8 . . ?
C10_26 C9_26 H9B_26 108.8 . . ?
N3_26 C10_26 C9_26 115.1(4) . . ?
N3_26 C10_26 H10A_26 108.5 . . ?
N3_26 C10_26 H10B_26 108.5 . . ?
C9_26 C10_26 H10A_26 108.5 . . ?
C9_26 C10_26 H10B_26 108.5 . . ?
H10A_26 C10_26 H10B_26 107.5 . . ?
N4_26 C11_26 H11A_26 108.9 . . ?
N4_26 C11_26 H11B_26 108.9 . . ?
N4_26 C11_26 C12_26 113.2(4) . . ?
H11A_26 C11_26 H11B_26 107.7 . . ?
C12_26 C11_26 H11A_26 108.9 . . ?
C12_26 C11_26 H11B_26 108.9 . . ?
C11_26 C12_26 H12A_26 109.2 . . ?
C11_26 C12_26 H12B_26 109.2 . . ?
C11_26 C12_26 C13_26 111.9(5) . . ?
H12A_26 C12_26 H12B_26 107.9 . . ?
C13_26 C12_26 H12A_26 109.2 . . ?
C13_26 C12_26 H12B_26 109.2 . . ?
C12_26 C13_26 H13A_26 109.1 . . ?
C12_26 C13_26 H13B_26 109.1 . . ?
H13A_26 C13_26 H13B_26 107.9 . . ?
C14_26 C13_26 C12_26 112.3(5) . . ?
C14_26 C13_26 H13A_26 109.1 . . ?
C14_26 C13_26 H13B_26 109.1 . . ?
C13_26 C14_26 H14A_26 109.0 . . ?
C13_26 C14_26 H14B_26 109.0 . . ?
H14A_26 C14_26 H14B_26 107.8 . . ?
C15_26 C14_26 C13_26 112.9(5) . . ?
C15_26 C14_26 H14A_26 109.0 . . ?
C15_26 C14_26 H14B_26 109.0 . . ?
N4_26 C15_26 C14_26 112.2(4) . . ?
N4_26 C15_26 H15A_26 109.2 . . ?
N4_26 C15_26 H15B_26 109.2 . . ?
C14_26 C15_26 H15A_26 109.2 . . ?
C14_26 C15_26 H15B_26 109.2 . . ?
H15A_26 C15_26 H15B_26 107.9 . . ?
N1_1 P1_1 N2_1 118.1(2) . . ?
N1_1 P1_1 N3_1 112.4(2) . . ?
N1_1 P1_1 N4_1 111.5(2) . . ?
N2_1 P1_1 N3_1 102.47(19) . . ?
N4_1 P1_1 N2_1 103.51(18) . . ?
N4_1 P1_1 N3_1 107.8(2) . . ?
P1_1 N1_1 U1A 161.7(3) . . ?
P1_1 N1_1 U1B 161.3(4) . . ?
C1_1 N2_1 P1_1 117.9(3) . . ?
C5_1 N2_1 P1_1 117.3(3) . . ?
C5_1 N2_1 C1_1 112.8(4) . . ?
C6_1 N3_1 P1_1 116.0(3) . . ?
C6_1 N3_1 C10_1 117.0(4) . . ?
C10_1 N3_1 P1_1 120.8(3) . . ?
C11_1 N4_1 P1_1 120.4(3) . . ?
C15_1 N4_1 P1_1 123.1(3) . . ?
C15_1 N4_1 C11_1 116.3(4) . . ?
N2_1 C1_1 H1A_1 109.5 . . ?
N2_1 C1_1 H1B_1 109.5 . . ?
N2_1 C1_1 C2_1 110.7(4) . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C1_1 C2_1 H2A_1 109.4 . . ?
C1_1 C2_1 H2B_1 109.4 . . ?
C1_1 C2_1 C3_1 111.3(5) . . ?
H2A_1 C2_1 H2B_1 108.0 . . ?
C3_1 C2_1 H2A_1 109.4 . . ?
C3_1 C2_1 H2B_1 109.4 . . ?
C2_1 C3_1 H3A_1 109.8 . . ?
C2_1 C3_1 H3B_1 109.8 . . ?
H3A_1 C3_1 H3B_1 108.3 . . ?
C4_1 C3_1 C2_1 109.3(5) . . ?
C4_1 C3_1 H3A_1 109.8 . . ?
C4_1 C3_1 H3B_1 109.8 . . ?
C3_1 C4_1 H4A_1 109.2 . . ?
C3_1 C4_1 H4B_1 109.2 . . ?
H4A_1 C4_1 H4B_1 107.9 . . ?
C5_1 C4_1 C3_1 112.1(5) . . ?
C5_1 C4_1 H4A_1 109.2 . . ?
C5_1 C4_1 H4B_1 109.2 . . ?
N2_1 C5_1 C4_1 110.4(4) . . ?
N2_1 C5_1 H5A_1 109.6 . . ?
N2_1 C5_1 H5B_1 109.6 . . ?
C4_1 C5_1 H5A_1 109.6 . . ?
C4_1 C5_1 H5B_1 109.6 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
N3_1 C6_1 H6A_1 108.5 . . ?
N3_1 C6_1 H6B_1 108.5 . . ?
N3_1 C6_1 C7_1 115.3(4) . . ?
H6A_1 C6_1 H6B_1 107.5 . . ?
C7_1 C6_1 H6A_1 108.5 . . ?
C7_1 C6_1 H6B_1 108.5 . . ?
C6_1 C7_1 H7A_1 109.0 . . ?
C6_1 C7_1 H7B_1 109.0 . . ?
C6_1 C7_1 C8_1 112.8(5) . . ?
H7A_1 C7_1 H7B_1 107.8 . . ?
C8_1 C7_1 H7A_1 109.0 . . ?
C8_1 C7_1 H7B_1 109.0 . . ?
C7_1 C8_1 H8A_1 109.1 . . ?
C7_1 C8_1 H8B_1 109.1 . . ?
C7_1 C8_1 C9_1 112.6(5) . . ?
H8A_1 C8_1 H8B_1 107.8 . . ?
C9_1 C8_1 H8A_1 109.1 . . ?
C9_1 C8_1 H8B_1 109.1 . . ?
C8_1 C9_1 H9A_1 108.8 . . ?
C8_1 C9_1 H9B_1 108.8 . . ?
H9A_1 C9_1 H9B_1 107.7 . . ?
C10_1 C9_1 C8_1 113.8(5) . . ?
C10_1 C9_1 H9A_1 108.8 . . ?
C10_1 C9_1 H9B_1 108.8 . . ?
N3_1 C10_1 C9_1 115.3(4) . . ?
N3_1 C10_1 H10A_1 108.5 . . ?
N3_1 C10_1 H10B_1 108.5 . . ?
C9_1 C10_1 H10A_1 108.5 . . ?
C9_1 C10_1 H10B_1 108.5 . . ?
H10A_1 C10_1 H10B_1 107.5 . . ?
N4_1 C11_1 H11A_1 109.0 . . ?
N4_1 C11_1 H11B_1 109.0 . . ?
N4_1 C11_1 C12_1 113.1(4) . . ?
H11A_1 C11_1 H11B_1 107.8 . . ?
C12_1 C11_1 H11A_1 109.0 . . ?
C12_1 C11_1 H11B_1 109.0 . . ?
C11_1 C12_1 H12A_1 109.3 . . ?
C11_1 C12_1 H12B_1 109.3 . . ?
C11_1 C12_1 C13_1 111.7(4) . . ?
H12A_1 C12_1 H12B_1 107.9 . . ?
C13_1 C12_1 H12A_1 109.3 . . ?
C13_1 C12_1 H12B_1 109.3 . . ?
C12_1 C13_1 H13A_1 109.2 . . ?
C12_1 C13_1 H13B_1 109.2 . . ?
H13A_1 C13_1 H13B_1 107.9 . . ?
C14_1 C13_1 C12_1 112.2(5) . . ?
C14_1 C13_1 H13A_1 109.2 . . ?
C14_1 C13_1 H13B_1 109.2 . . ?
C13_1 C14_1 H14A_1 109.0 . . ?
C13_1 C14_1 H14B_1 109.0 . . ?
H14A_1 C14_1 H14B_1 107.8 . . ?
C15_1 C14_1 C13_1 112.8(5) . . ?
C15_1 C14_1 H14A_1 109.0 . . ?
C15_1 C14_1 H14B_1 109.0 . . ?
N4_1 C15_1 C14_1 112.3(4) . . ?
N4_1 C15_1 H15A_1 109.2 . . ?
N4_1 C15_1 H15B_1 109.2 . . ?
C14_1 C15_1 H15A_1 109.2 . . ?
C14_1 C15_1 H15B_1 109.2 . . ?
H15A_1 C15_1 H15B_1 107.9 . . ?

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
P1_21 N2_21 C1_21 C2_21 -152.5(6) . . . . ?
P1_21 N2_21 C5_21 C4_21 152.8(6) . . . . ?
P1_21 N3_21 C6_21 C7_21 123.0(7) . . . . ?
P1_21 N3_21 C10_21 C9_21 -124.5(7) . . . . ?
P1_21 N4_21 C11_21 C12_21 143.7(6) . . . . ?
P1_21 N4_21 C15_21 C14_21 -144.8(6) . . . . ?
N1_21 P1_21 N2_21 C1_21 -89.2(7) . . . . ?
N1_21 P1_21 N2_21 C5_21 60.6(7) . . . . ?
N1_21 P1_21 N3_21 C6_21 35.1(6) . . . . ?
N1_21 P1_21 N3_21 C10_21 -160.4(6) . . . . ?
N1_21 P1_21 N4_21 C11_21 -9.0(7) . . . . ?
N1_21 P1_21 N4_21 C15_21 -172.9(6) . . . . ?
N2_21 P1_21 N1_21 U1A -14.0(13) . . . . ?
N2_21 P1_21 N3_21 C6_21 163.5(5) . . . . ?
N2_21 P1_21 N3_21 C10_21 -32.1(6) . . . . ?
N2_21 P1_21 N4_21 C11_21 -137.2(6) . . . . ?
N2_21 P1_21 N4_21 C15_21 58.9(6) . . . . ?
N2_21 C1_21 C2_21 C3_21 -54.9(8) . . . . ?
N3_21 P1_21 N1_21 U1A 105.6(12) . . . . ?
N3_21 P1_21 N2_21 C1_21 146.6(6) . . . . ?
N3_21 P1_21 N2_21 C5_21 -63.6(7) . . . . ?
N3_21 P1_21 N4_21 C11_21 114.2(6) . . . . ?
N3_21 P1_21 N4_21 C15_21 -49.8(6) . . . . ?
N3_21 C6_21 C7_21 C8_21 46.4(9) . . . . ?
N4_21 P1_21 N1_21 U1A -133.7(12) . . . . ?
N4_21 P1_21 N2_21 C1_21 34.2(7) . . . . ?
N4_21 P1_21 N2_21 C5_21 -176.0(6) . . . . ?
N4_21 P1_21 N3_21 C6_21 -87.3(6) . . . . ?
N4_21 P1_21 N3_21 C10_21 77.1(6) . . . . ?
N4_21 C11_21 C12_21 C13_21 49.8(9) . . . . ?
C1_21 N2_21 C5_21 C4_21 -55.7(7) . . . . ?
C1_21 C2_21 C3_21 C4_21 54.1(8) . . . . ?
C2_21 C3_21 C4_21 C5_21 -54.1(8) . . . . ?
C3_21 C4_21 C5_21 N2_21 54.4(8) . . . . ?
C5_21 N2_21 C1_21 C2_21 56.3(7) . . . . ?
C6_21 N3_21 C10_21 C9_21 39.9(7) . . . . ?
C6_21 C7_21 C8_21 C9_21 -49.7(9) . . . . ?
C7_21 C8_21 C9_21 C10_21 47.9(10) . . . . ?
C8_21 C9_21 C10_21 N3_21 -42.2(9) . . . . ?
C10_21 N3_21 C6_21 C7_21 -42.2(7) . . . . ?
C11_21 N4_21 C15_21 C14_21 50.6(7) . . . . ?
C11_21 C12_21 C13_21 C14_21 -49.7(9) . . . . ?
C12_21 C13_21 C14_21 C15_21 50.0(9) . . . . ?
C13_21 C14_21 C15_21 N4_21 -49.4(9) . . . . ?
C15_21 N4_21 C11_21 C12_21 -51.3(7) . . . . ?
P1_22 N2_22 C1_22 C2_22 -157.0(6) . . . . ?
P1_22 N2_22 C5_22 C4_22 157.3(6) . . . . ?
P1_22 N3_22 C6_22 C7_22 149.7(9) . . . . ?
P1_22 N3_22 C10_22 C9_22 -152.5(9) . . . . ?
P1_22 N4_22 C11_22 C12_22 147.4(8) . . . . ?
P1_22 N4_22 C15_22 C14_22 -148.8(8) . . . . ?
N1_22 P1_22 N2_22 C1_22 -78.2(9) . . . . ?
N1_22 P1_22 N2_22 C5_22 66.1(10) . . . . ?
N1_22 P1_22 N3_22 C6_22 -5.7(10) . . . . ?
N1_22 P1_22 N3_22 C10_22 -174.5(10) . . . . ?
N1_22 P1_22 N4_22 C11_22 -22.6(10) . . . . ?
N1_22 P1_22 N4_22 C15_22 177.9(10) . . . . ?
N2_22 P1_22 N1_22 U1B 9.0(16) . . . . ?
N2_22 P1_22 N3_22 C6_22 122.5(9) . . . . ?
N2_22 P1_22 N3_22 C10_22 -46.2(10) . . . . ?
N2_22 P1_22 N4_22 C11_22 -150.2(10) . . . . ?
N2_22 P1_22 N4_22 C15_22 50.2(10) . . . . ?
N2_22 C1_22 C2_22 C3_22 -55.5(8) . . . . ?
N3_22 P1_22 N1_22 U1B 128.7(15) . . . . ?
N3_22 P1_22 N2_22 C1_22 157.2(9) . . . . ?
N3_22 P1_22 N2_22 C5_22 -58.5(9) . . . . ?
N3_22 P1_22 N4_22 C11_22 101.2(10) . . . . ?
N3_22 P1_22 N4_22 C15_22 -58.4(10) . . . . ?
N3_22 C6_22 C7_22 C8_22 45.5(9) . . . . ?
N4_22 P1_22 N1_22 U1B -110.2(15) . . . . ?
N4_22 P1_22 N2_22 C1_22 44.8(9) . . . . ?
N4_22 P1_22 N2_22 C5_22 -170.9(9) . . . . ?
N4_22 P1_22 N3_22 C6_22 -128.5(9) . . . . ?
N4_22 P1_22 N3_22 C10_22 62.7(10) . . . . ?
N4_22 C11_22 C12_22 C13_22 50.2(9) . . . . ?
C1_22 N2_22 C5_22 C4_22 -56.5(7) . . . . ?
C1_22 C2_22 C3_22 C4_22 54.1(8) . . . . ?
C2_22 C3_22 C4_22 C5_22 -54.1(8) . . . . ?
C3_22 C4_22 C5_22 N2_22 54.9(8) . . . . ?
C5_22 N2_22 C1_22 C2_22 57.1(7) . . . . ?
C6_22 N3_22 C10_22 C9_22 38.9(9) . . . . ?
C6_22 C7_22 C8_22 C9_22 -49.2(10) . . . . ?
C7_22 C8_22 C9_22 C10_22 47.5(10) . . . . ?
C8_22 C9_22 C10_22 N3_22 -41.7(10) . . . . ?
C10_22 N3_22 C6_22 C7_22 -41.0(8) . . . . ?
C11_22 N4_22 C15_22 C14_22 50.9(8) . . . . ?
C11_22 C12_22 C13_22 C14_22 -49.8(9) . . . . ?
C12_22 C13_22 C14_22 C15_22 49.9(10) . . . . ?
C13_22 C14_22 C15_22 N4_22 -49.5(9) . . . . ?
C15_22 N4_22 C11_22 C12_22 -51.8(8) . . . . ?
P1_24 N2_24 C1_24 C2_24 -159.2(6) . . . . ?
P1_24 N2_24 C5_24 C4_24 159.6(6) . . . . ?
P1_24 N3_24 C6_24 C7_24 120.8(9) . . . . ?
P1_24 N3_24 C10_24 C9_24 -122.0(10) . . . . ?
P1_24 N4_24 C11_24 C12_24 -140.8(9) . . . . ?
P1_24 N4_24 C15_24 C14_24 142.0(9) . . . . ?
N1_24 P1_24 N2_24 C1_24 -76.6(9) . . . . ?
N1_24 P1_24 N2_24 C5_24 65.2(9) . . . . ?
N1_24 P1_24 N3_24 C6_24 37.3(8) . . . . ?
N1_24 P1_24 N3_24 C10_24 -160.4(8) . . . . ?
N1_24 P1_24 N4_24 C11_24 19.1(10) . . . . ?
N1_24 P1_24 N4_24 C15_24 -173.5(10) . . . . ?
N2_24 P1_24 N1_24 U1B -76.8(14) . . . . ?
N2_24 P1_24 N3_24 C6_24 165.1(8) . . . . ?
N2_24 P1_24 N3_24 C10_24 -32.6(8) . . . . ?
N2_24 P1_24 N4_24 C11_24 -108.4(10) . . . . ?
N2_24 P1_24 N4_24 C15_24 59.0(10) . . . . ?
N2_24 C1_24 C2_24 C3_24 -55.8(8) . . . . ?
N3_24 P1_24 N1_24 U1B 42.4(14) . . . . ?
N3_24 P1_24 N2_24 C1_24 159.1(9) . . . . ?
N3_24 P1_24 N2_24 C5_24 -59.1(9) . . . . ?
N3_24 P1_24 N4_24 C11_24 143.2(10) . . . . ?
N3_24 P1_24 N4_24 C15_24 -49.5(10) . . . . ?
N3_24 C6_24 C7_24 C8_24 46.2(9) . . . . ?
N4_24 P1_24 N1_24 U1B 164.0(14) . . . . ?
N4_24 P1_24 N2_24 C1_24 46.6(9) . . . . ?
N4_24 P1_24 N2_24 C5_24 -171.6(9) . . . . ?
N4_24 P1_24 N3_24 C6_24 -86.0(8) . . . . ?
N4_24 P1_24 N3_24 C10_24 76.3(8) . . . . ?
N4_24 C11_24 C12_24 C13_24 -49.6(9) . . . . ?
C1_24 N2_24 C5_24 C4_24 -56.7(7) . . . . ?
C1_24 C2_24 C3_24 C4_24 54.1(8) . . . . ?
C2_24 C3_24 C4_24 C5_24 -54.1(8) . . . . ?
C3_24 C4_24 C5_24 N2_24 55.2(8) . . . . ?
C5_24 N2_24 C1_24 C2_24 57.4(7) . . . . ?
C6_24 N3_24 C10_24 C9_24 40.3(7) . . . . ?
C6_24 C7_24 C8_24 C9_24 -49.1(10) . . . . ?
C7_24 C8_24 C9_24 C10_24 47.4(10) . . . . ?
C8_24 C9_24 C10_24 N3_24 -42.4(10) . . . . ?
C10_24 N3_24 C6_24 C7_24 -42.4(7) . . . . ?
C11_24 N4_24 C15_24 C14_24 -50.1(8) . . . . ?
C11_24 C12_24 C13_24 C14_24 49.7(9) . . . . ?
C12_24 C13_24 C14_24 C15_24 -49.9(10) . . . . ?
C13_24 C14_24 C15_24 N4_24 49.0(9) . . . . ?
C15_24 N4_24 C11_24 C12_24 51.0(8) . . . . ?
P1_25 N2_25 C1_25 C2_25 -160.5(5) . . . . ?
P1_25 N2_25 C5_25 C4_25 160.6(5) . . . . ?
P1_25 N3_25 C6_25 C7_25 137.1(7) . . . . ?
P1_25 N3_25 C10_25 C9_25 -138.8(8) . . . . ?
P1_25 N4_25 C11_25 C12_25 -130.4(7) . . . . ?
P1_25 N4_25 C15_25 C14_25 131.3(7) . . . . ?
N1_25 P1_25 N2_25 C1_25 -65.8(6) . . . . ?
N1_25 P1_25 N2_25 C5_25 74.8(6) . . . . ?
N1_25 P1_25 N3_25 C6_25 9.7(7) . . . . ?
N1_25 P1_25 N3_25 C10_25 -173.6(6) . . . . ?
N1_25 P1_25 N4_25 C11_25 -20.0(7) . . . . ?
N1_25 P1_25 N4_25 C15_25 159.6(6) . . . . ?
N2_25 P1_25 N1_25 U1A -29.4(16) . . . . ?
N2_25 P1_25 N3_25 C6_25 137.2(6) . . . . ?
N2_25 P1_25 N3_25 C10_25 -46.2(6) . . . . ?
N2_25 P1_25 N4_25 C11_25 -147.1(6) . . . . ?
N2_25 P1_25 N4_25 C15_25 32.4(6) . . . . ?
N2_25 C1_25 C2_25 C3_25 -55.7(7) . . . . ?
N3_25 P1_25 N1_25 U1A 89.7(15) . . . . ?
N3_25 P1_25 N2_25 C1_25 170.0(5) . . . . ?
N3_25 P1_25 N2_25 C5_25 -49.5(5) . . . . ?
N3_25 P1_25 N4_25 C11_25 104.4(6) . . . . ?
N3_25 P1_25 N4_25 C15_25 -76.0(6) . . . . ?
N3_25 C6_25 C7_25 C8_25 44.7(9) . . . . ?
N4_25 P1_25 N1_25 U1A -148.3(15) . . . . ?
N4_25 P1_25 N2_25 C1_25 57.2(5) . . . . ?
N4_25 P1_25 N2_25 C5_25 -162.2(5) . . . . ?
N4_25 P1_25 N3_25 C6_25 -113.9(6) . . . . ?
N4_25 P1_25 N3_25 C10_25 62.8(6) . . . . ?
N4_25 C11_25 C12_25 C13_25 -49.2(9) . . . . ?
C1_25 N2_25 C5_25 C4_25 -56.9(6) . . . . ?
C1_25 C2_25 C3_25 C4_25 54.1(8) . . . . ?
C2_25 C3_25 C4_25 C5_25 -54.2(8) . . . . ?
C3_25 C4_25 C5_25 N2_25 55.4(7) . . . . ?
C5_25 N2_25 C1_25 C2_25 57.4(6) . . . . ?
C6_25 N3_25 C10_25 C9_25 37.9(8) . . . . ?
C6_25 C7_25 C8_25 C9_25 -49.0(10) . . . . ?
C7_25 C8_25 C9_25 C10_25 47.7(10) . . . . ?
C8_25 C9_25 C10_25 N3_25 -41.4(10) . . . . ?
C10_25 N3_25 C6_25 C7_25 -39.8(8) . . . . ?
C11_25 N4_25 C15_25 C14_25 -49.1(7) . . . . ?
C11_25 C12_25 C13_25 C14_25 49.5(9) . . . . ?
C12_25 C13_25 C14_25 C15_25 -49.5(10) . . . . ?
C13_25 C14_25 C15_25 N4_25 48.3(9) . . . . ?
C15_25 N4_25 C11_25 C12_25 50.1(7) . . . . ?
P1_23 N2_23 C1_23 C2_23 -156.6(6) . . . . ?
P1_23 N2_23 C5_23 C4_23 156.8(6) . . . . ?
P1_23 N3_23 C6_23 C7_23 140.8(11) . . . . ?
P1_23 N3_23 C10_23 C9_23 -142.8(11) . . . . ?
P1_23 N4_23 C11_23 C12_23 -143.5(9) . . . . ?
P1_23 N4_23 C15_23 C14_23 144.8(9) . . . . ?
N1_23 P1_23 N2_23 C1_23 -168.1(9) . . . . ?
N1_23 P1_23 N2_23 C5_23 -23.2(9) . . . . ?
N1_23 P1_23 N3_23 C6_23 71.9(11) . . . . ?
N1_23 P1_23 N3_23 C10_23 -107.7(11) . . . . ?
N1_23 P1_23 N4_23 C11_23 42.2(10) . . . . ?
N1_23 P1_23 N4_23 C15_23 -153.4(10) . . . . ?
N2_23 P1_23 N1_23 U1B -65.5(15) . . . . ?
N2_23 P1_23 N3_23 C6_23 -160.0(10) . . . . ?
N2_23 P1_23 N3_23 C10_23 20.4(11) . . . . ?
N2_23 P1_23 N4_23 C11_23 -85.3(10) . . . . ?
N2_23 P1_23 N4_23 C15_23 79.1(10) . . . . ?
N2_23 C1_23 C2_23 C3_23 -55.3(8) . . . . ?
N3_23 P1_23 N1_23 U1B 54.2(14) . . . . ?
N3_23 P1_23 N2_23 C1_23 67.3(9) . . . . ?
N3_23 P1_23 N2_23 C5_23 -147.8(9) . . . . ?
N3_23 P1_23 N4_23 C11_23 166.1(10) . . . . ?
N3_23 P1_23 N4_23 C15_23 -29.5(10) . . . . ?
N3_23 C6_23 C7_23 C8_23 44.8(10) . . . . ?
N4_23 P1_23 N1_23 U1B 175.5(14) . . . . ?
N4_23 P1_23 N2_23 C1_23 -45.2(9) . . . . ?
N4_23 P1_23 N2_23 C5_23 99.7(9) . . . . ?
N4_23 P1_23 N3_23 C6_23 -51.0(10) . . . . ?
N4_23 P1_23 N3_23 C10_23 129.4(11) . . . . ?
N4_23 C11_23 C12_23 C13_23 -49.8(9) . . . . ?
C1_23 N2_23 C5_23 C4_23 -56.4(7) . . . . ?
C1_23 C2_23 C3_23 C4_23 54.0(8) . . . . ?
C2_23 C3_23 C4_23 C5_23 -54.1(8) . . . . ?
C3_23 C4_23 C5_23 N2_23 54.9(8) . . . . ?
C5_23 N2_23 C1_23 C2_23 57.0(7) . . . . ?
C6_23 N3_23 C10_23 C9_23 37.6(8) . . . . ?
C6_23 C7_23 C8_23 C9_23 -49.2(10) . . . . ?
C7_23 C8_23 C9_23 C10_23 47.7(10) . . . . ?
C8_23 C9_23 C10_23 N3_23 -41.1(10) . . . . ?
C10_23 N3_23 C6_23 C7_23 -39.6(8) . . . . ?
C11_23 N4_23 C15_23 C14_23 -50.2(8) . . . . ?
C11_23 C12_23 C13_23 C14_23 49.7(9) . . . . ?
C12_23 C13_23 C14_23 C15_23 -49.8(10) . . . . ?
C13_23 C14_23 C15_23 N4_23 49.0(9) . . . . ?
C15_23 N4_23 C11_23 C12_23 51.1(8) . . . . ?
P1_26 N2_26 C1_26 C2_26 -153.9(6) . . . . ?
P1_26 N2_26 C5_26 C4_26 154.0(6) . . . . ?
P1_26 N3_26 C6_26 C7_26 -151.1(7) . . . . ?
P1_26 N3_26 C10_26 C9_26 153.6(7) . . . . ?
P1_26 N4_26 C11_26 C12_26 -136.9(7) . . . . ?
P1_26 N4_26 C15_26 C14_26 137.9(7) . . . . ?
N1_26 P1_26 N2_26 C1_26 -71.4(6) . . . . ?
N1_26 P1_26 N2_26 C5_26 76.4(6) . . . . ?
N1_26 P1_26 N3_26 C6_26 21.5(7) . . . . ?
N1_26 P1_26 N3_26 C10_26 -171.5(6) . . . . ?
N1_26 P1_26 N4_26 C11_26 1.8(7) . . . . ?
N1_26 P1_26 N4_26 C15_26 174.1(7) . . . . ?
N2_26 P1_26 N1_26 U1A -48.6(12) . . . . ?
N2_26 P1_26 N3_26 C6_26 149.7(6) . . . . ?
N2_26 P1_26 N3_26 C10_26 -43.3(6) . . . . ?
N2_26 P1_26 N4_26 C11_26 -126.1(7) . . . . ?
N2_26 P1_26 N4_26 C15_26 46.2(8) . . . . ?
N2_26 C1_26 C2_26 C3_26 -55.0(8) . . . . ?
N3_26 P1_26 N1_26 U1A 71.0(12) . . . . ?
N3_26 P1_26 N2_26 C1_26 164.1(6) . . . . ?
N3_26 P1_26 N2_26 C5_26 -48.0(6) . . . . ?
N3_26 P1_26 N4_26 C11_26 125.4(7) . . . . ?
N3_26 P1_26 N4_26 C15_26 -62.4(7) . . . . ?
N3_26 C6_26 C7_26 C8_26 -45.6(9) . . . . ?
N4_26 P1_26 N1_26 U1A -168.0(11) . . . . ?
N4_26 P1_26 N2_26 C1_26 51.8(6) . . . . ?
N4_26 P1_26 N2_26 C5_26 -160.4(6) . . . . ?
N4_26 P1_26 N3_26 C6_26 -101.3(6) . . . . ?
N4_26 P1_26 N3_26 C10_26 65.8(6) . . . . ?
N4_26 C11_26 C12_26 C13_26 -49.2(9) . . . . ?
C1_26 N2_26 C5_26 C4_26 -56.4(7) . . . . ?
C1_26 C2_26 C3_26 C4_26 53.9(8) . . . . ?
C2_26 C3_26 C4_26 C5_26 -54.1(8) . . . . ?
C3_26 C4_26 C5_26 N2_26 54.7(7) . . . . ?
C5_26 N2_26 C1_26 C2_26 56.8(7) . . . . ?
C6_26 N3_26 C10_26 C9_26 -39.4(8) . . . . ?
C6_26 C7_26 C8_26 C9_26 49.3(10) . . . . ?
C7_26 C8_26 C9_26 C10_26 -47.9(10) . . . . ?
C8_26 C9_26 C10_26 N3_26 42.2(10) . . . . ?
C10_26 N3_26 C6_26 C7_26 41.3(8) . . . . ?
C11_26 N4_26 C15_26 C14_26 -49.6(8) . . . . ?
C11_26 C12_26 C13_26 C14_26 49.7(9) . . . . ?
C12_26 C13_26 C14_26 C15_26 -49.9(10) . . . . ?
C13_26 C14_26 C15_26 N4_26 48.7(9) . . . . ?
C15_26 N4_26 C11_26 C12_26 50.4(8) . . . . ?
P1_1 N2_1 C1_1 C2_1 -160.3(5) . . . . ?
P1_1 N2_1 C5_1 C4_1 160.7(4) . . . . ?
P1_1 N3_1 C6_1 C7_1 -165.2(6) . . . . ?
P1_1 N3_1 C10_1 C9_1 168.3(6) . . . . ?
P1_1 N4_1 C11_1 C12_1 -133.5(6) . . . . ?
P1_1 N4_1 C15_1 C14_1 134.6(6) . . . . ?
N1_1 P1_1 N2_1 C1_1 -68.9(5) . . . . ?
N1_1 P1_1 N2_1 C5_1 71.2(5) . . . . ?
N1_1 P1_1 N3_1 C6_1 31.8(6) . . . . ?
N1_1 P1_1 N3_1 C10_1 -176.8(6) . . . . ?
N1_1 P1_1 N4_1 C11_1 -8.8(6) . . . . ?
N1_1 P1_1 N4_1 C15_1 166.8(5) . . . . ?
N2_1 P1_1 N1_1 U1A -18.2(11) . . . . ?
N2_1 P1_1 N1_1 U1B -9.4(12) . . . . ?
N2_1 P1_1 N3_1 C6_1 159.7(5) . . . . ?
N2_1 P1_1 N3_1 C10_1 -49.0(6) . . . . ?
N2_1 P1_1 N4_1 C11_1 -136.8(5) . . . . ?
N2_1 P1_1 N4_1 C15_1 38.7(6) . . . . ?
N2_1 C1_1 C2_1 C3_1 -56.1(7) . . . . ?
N3_1 P1_1 N1_1 U1A 100.8(10) . . . . ?
N3_1 P1_1 N1_1 U1B 109.7(12) . . . . ?
N3_1 P1_1 N2_1 C1_1 166.9(5) . . . . ?
N3_1 P1_1 N2_1 C5_1 -52.9(5) . . . . ?
N3_1 P1_1 N4_1 C11_1 115.1(5) . . . . ?
N3_1 P1_1 N4_1 C15_1 -69.4(6) . . . . ?
N3_1 C6_1 C7_1 C8_1 -46.2(9) . . . . ?
N4_1 P1_1 N1_1 U1A -137.9(9) . . . . ?
N4_1 P1_1 N1_1 U1B -129.1(11) . . . . ?
N4_1 P1_1 N2_1 C1_1 54.9(5) . . . . ?
N4_1 P1_1 N2_1 C5_1 -165.0(5) . . . . ?
N4_1 P1_1 N3_1 C6_1 -91.5(6) . . . . ?
N4_1 P1_1 N3_1 C10_1 59.8(6) . . . . ?
N4_1 C11_1 C12_1 C13_1 -49.7(8) . . . . ?
C1_1 N2_1 C5_1 C4_1 -57.2(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 54.0(8) . . . . ?
C2_1 C3_1 C4_1 C5_1 -53.9(8) . . . . ?
C3_1 C4_1 C5_1 N2_1 55.3(7) . . . . ?
C5_1 N2_1 C1_1 C2_1 57.9(6) . . . . ?
C6_1 N3_1 C10_1 C9_1 -40.6(8) . . . . ?
C6_1 C7_1 C8_1 C9_1 48.9(10) . . . . ?
C7_1 C8_1 C9_1 C10_1 -47.6(10) . . . . ?
C8_1 C9_1 C10_1 N3_1 43.2(10) . . . . ?
C10_1 N3_1 C6_1 C7_1 42.3(8) . . . . ?
C11_1 N4_1 C15_1 C14_1 -49.7(7) . . . . ?
C11_1 C12_1 C13_1 C14_1 50.2(9) . . . . ?
C12_1 C13_1 C14_1 C15_1 -50.2(9) . . . . ?
C13_1 C14_1 C15_1 N4_1 48.9(9) . . . . ?
C15_1 N4_1 C11_1 C12_1 50.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.221 0.000 0.500 784.5 171.2 ?
2 -0.244 0.367 0.425 122.9 35.6 ?
3 -0.536 0.500 0.000 784.5 171.2 ?
4 0.244 0.633 0.575 122.9 40.5 ?
5 0.256 0.133 0.925 122.9 33.6 ?
6 0.744 0.867 0.075 122.9 42.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_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_laq-rad_se3
_database_code_depnum_ccdc_archive 'CCDC 2205631'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_smtbx_masks_special_details     ?
_diffrn_source_power             0.05
_audit_creation_method           
;FinalCif V109 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C72.50 H140 N16 O2 P4 Se2.69 U'
_chemical_formula_moiety         'C60 H120 N16 P4 Se2.688 U'
_chemical_formula_weight         1842.23
_chemical_melting_point          ?
_exptl_crystal_colour_primary    green
_space_group_crystal_system      monoclinic
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Shared sites
{U1A, U1B}
3. Restrained distances
 Se5-Se4
 2.323 with sigma of 0.01
 C5_21-C4_21 = C2_21-C1_21
 1.525 with sigma of 0.002
 C2_21-C1_21
 1.52 with sigma of 0.01
 C4_21-C3_21 = C3_21-C2_21 = C9_21-C8_21 = C8_21-C7_21 = C7_21-C6_21 = C9_21-
 C10_21
 1.525 with sigma of 0.002
 C5_25-C1_25
 2.535 with sigma of 0.01
 N2_1-P1_1
 1.72 with sigma of 0.02
 C1_1-C2_1 = C13_1-C14_1 = C4_1-C5_1 = C8_1-C9_1 = N1_1-P1_1
 1.53 with sigma of 0.02
 N4_1-P1_1
 1.68 with sigma of 0.02
 N3_1-P1_1
 1.69 with sigma of 0.02
 C1_1-N2_1 = C5_1-N2_1 = C6_1-N3_1
 1.48 with sigma of 0.02
 C10_1-N3_1 = C11_1-N4_1 = C15_1-N4_1
 1.46 with sigma of 0.02
 C10_1-C9_1 = C2_1-C3_1 = C3_1-C4_1 = C7_1-C8_1
 1.52 with sigma of 0.02
 C11_1-C12_1 = C14_1-C15_1 = C6_1-C7_1
 1.51 with sigma of 0.02
 C12_1-C11_1 = C15_1-C14_1 = C14_1-C13_1 = C13_1-C12_1
 1.525 with sigma of 0.002
 C12_1-C13_1
 1.54 with sigma of 0.02
 N3_22-C10_22 = N3_22-C6_22
 1.495 with sigma of 0.02
 H5A_22-H11A_24 = H11A_24-H11B_24
 -2.2 with sigma of 0.02
 H5A_24-C10_24
 -2.5 with sigma of 0.01
 C15_24-C11_24
 2.535 with sigma of 0.01
 C15_1-P1_1
 2.78 with sigma of 0.04
 C5_1-P1_1 = N1_1-N3_1
 2.69 with sigma of 0.04
 C1_1-P1_1 = N2_1-N4_1
 2.62 with sigma of 0.04
 C6_1-P1_1
 2.65 with sigma of 0.04
 C11_1-P1_1
 2.73 with sigma of 0.04
 C10_1-P1_1
 2.77 with sigma of 0.04
 N1_1-N2_1
 2.81 with sigma of 0.04
 N1_1-N4_1
 2.68 with sigma of 0.04
 C4_1-N2_1
 2.47 with sigma of 0.04
 N2_1-N3_1
 2.61 with sigma of 0.04
 N3_1-N4_1
 2.72 with sigma of 0.04
 C14_1-N4_1
 2.45 with sigma of 0.04
 C1_1-C3_1 = C10_1-C8_1 = C11_1-C13_1
 2.51 with sigma of 0.04
 C1_1-C5_1
 2.42 with sigma of 0.04
 C2_1-C4_1
 2.49 with sigma of 0.04
 C3_1-C5_1
 2.53 with sigma of 0.04
 C13_1-C15_1 = C6_1-C8_1 = C7_1-C9_1
 2.5 with sigma of 0.04
 C10_1-C6_1 = C11_1-C15_1
 2.43 with sigma of 0.04
 C12_1-C14_1
 2.52 with sigma of 0.04
 U1A-N1_25 \\sim U1B-N1_24
 with sigma of 0.002
 U1B-N1_24 \\sim U1A-N1_25
 with sigma of 0.02
 U1A-N1_21 \\sim U1B-N1_22
 with sigma of 0.002
 U1B-N1_23 \\sim U1A-N1_26
 with sigma of 0.002
 U1A-N1_25 \\sim U1B-N1_25
 with sigma of 0.002
 U1B-N1_25 \\sim U1A-N1_24
 with sigma of 0.003
 U1A-N1_1 \\sim U1B-N1_1
 with sigma of 0.002
 U1A-Se3 \\sim U1A-Se1
 with sigma of 0.003
 Se3-Se2 \\sim Se2-Se1
 with sigma of 0.002
 U1B-Se4 \\sim U1B-Se5
 with sigma of 0.003
 U1B-Se5 \\sim U1B-Se4
 with sigma of 0.002
 P1_25-N2_25 \\sim P1_26-N2_26 \\sim P1_1-N2_1 \\sim P1_21-N4_21
 with sigma of 0.002
 P1_22-N2_21 \\sim P1_23-N3_26
 with sigma of 0.002
 N3_21-C6_21 \\sim N3_21-C10_21 \\sim N2_21-C5_21 \\sim N2_21-C1_21 \\sim
N4_21-C15_21 \\sim N4_21-
 C11_21
 with sigma of 0.002
 P1_22-N2_22 \\sim P1_22-N2_21
 with sigma of 0.0002
 N2_21-C1_21 \\sim N2_21-C5_21 \\sim N4_21-C11_21 \\sim N2_1-C5_1 \\sim
N2_1-C1_1
 with sigma of 0.002
 N4_21-C11_21 \\sim N4_21-C15_21
 with sigma of 0.002
 P1_25-N4_24 \\sim P1_25-N4_25 \\sim P1_23-N3_23
 with sigma of 0.002
 P1_25-N2_25 \\sim P1_25-N4_25 \\sim P1_25-N3_25
 with sigma of 0.002
 P1_23-N3_23 \\sim P1_23-N3_26
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(U1A) \\sim Ueq, Uanis(U1B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(U1B) \\sim Ueq, Uanis(U1A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(U1A) \\sim Ueq, Uanis(N1_1) \\sim Ueq, Uanis(N1_21) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C5_22) \\sim Ueq, Uanis(C5_21) \\sim Ueq, Uanis(N2_22) \\sim Ueq,
Uanis(N2_21) \\sim Ueq, Uanis(C1_21) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(N1_26) \\sim Ueq, Uanis(N1_23) \\sim Ueq: with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(N4_26) \\sim Ueq, Uanis(N4_23) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(U1A) = Uanis(U1B)
Uanis(P1_21) = Uanis(P1_22)
Uanis(N1_21) = Uanis(N1_22)
Uanis(N2_22) = Uanis(N2_21)
Uanis(N3_21) = Uanis(N3_22)
Uanis(N4_21) = Uanis(N4_22)
Uanis(C2_22) = Uanis(C1_21)
Uanis(C3_22) = Uanis(C3_21)
Uanis(C4_21) = Uanis(C4_22)
Uanis(C5_22) = Uanis(C5_21)
Uanis(C6_21) = Uanis(C6_22)
Uanis(C7_21) = Uanis(C7_22)
Uanis(C8_21) = Uanis(C8_22)
Uanis(C9_21) = Uanis(C9_22)
Uanis(C10_21) = Uanis(C10_22)
Uanis(C11_21) = Uanis(C11_22)
Uanis(C12_21) = Uanis(C12_22)
Uanis(C13_21) = Uanis(C13_22)
Uanis(C14_21) = Uanis(C14_22)
Uanis(C15_21) = Uanis(C15_22)
Uanis(P1_24) = Uanis(P1_25)
Uanis(N1_24) = Uanis(N1_25)
Uanis(N2_24) = Uanis(N2_25)
Uanis(N3_24) = Uanis(N3_25)
Uanis(N4_24) = Uanis(N4_25)
Uanis(C1_24) = Uanis(C1_25)
Uanis(C2_24) = Uanis(C2_25)
Uanis(C3_24) = Uanis(C3_25)
Uanis(C4_24) = Uanis(C4_25)
Uanis(C5_24) = Uanis(C5_25)
Uanis(C6_24) = Uanis(C6_25)
Uanis(C7_24) = Uanis(C7_25)
Uanis(C8_24) = Uanis(C8_25)
Uanis(C9_24) = Uanis(C9_25)
Uanis(C10_24) = Uanis(C10_25)
Uanis(C11_24) = Uanis(C11_25)
Uanis(C12_25) = Uanis(C12_24)
Uanis(C13_25) = Uanis(C13_24)
Uanis(C14_25) = Uanis(C14_24) = Uanis(C13_24)
Uanis(C15_25) = Uanis(C15_24)
Uanis(P1_26) = Uanis(P1_23)
Uanis(N1_26) = Uanis(N1_23)
Uanis(N2_26) = Uanis(N2_23)
Uanis(N3_26) = Uanis(N3_23)
Uanis(N4_26) = Uanis(N4_23)
Uanis(C1_26) = Uanis(C1_23)
Uanis(C2_26) = Uanis(C2_23)
Uanis(C3_26) = Uanis(C3_23)
Uanis(C4_26) = Uanis(C4_23)
Uanis(C5_26) = Uanis(C5_23)
Uanis(C6_26) = Uanis(C6_23)
Uanis(C7_26) = Uanis(C7_23)
Uanis(C9_23) = Uanis(C9_26)
Uanis(C10_26) = Uanis(C10_23)
Uanis(C11_26) = Uanis(C11_23)
Uanis(C12_26) = Uanis(C12_23)
Uanis(C13_26) = Uanis(C13_23)
Uanis(C14_26) = Uanis(C14_23)
Uanis(C15_26) = Uanis(C15_23)
5. Rigid body (RIGU) restrains
 U1A, N4_24, Se1, C7_26, Se2, C8_24, Se3, N3_26, P1_1, C15_26, N1_1, C4_24,
 N2_1, C12_24, N3_1, N4_1, C3_26, C1_1, C11_26, C2_1, N2_24, C3_1, C2_24, C4_1,
 C6_24, C5_1, C10_24, C6_1, C14_24, C7_1, C8_1, N1_26, C9_1, C1_26, C10_1,
 C5_26, C11_1, C9_26, C12_1, C13_26, C13_1, N1_24, C14_1, N3_24, C15_1, C1_24,
 P1_21, C3_24, N1_21, C5_24, N2_21, C7_24, N3_21, C9_24, N4_21, C11_24, C1_21,
 C13_24, C2_21, C15_24, C3_21, C4_21, C5_21, P1_26, C6_21, N2_26, C7_21, N4_26,
 C8_21, C2_26, C9_21, C4_26, C10_21, C6_26, C11_21, C8_26, C12_21, C10_26,
 C13_21, C12_26, C14_21, C14_26, C15_21, P1_24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Se1, Se2, Se3
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 U1B, C12_23, P1_23, Se4, C13_25, Se5, C4_23, P1_22, C9_25, N1_22, N2_22,
 N4_23, N3_22, C8_23, N4_22, C7_25, C1_22, C11_25, C2_22, C15_25, C3_22, C4_22,
 N2_23, C5_22, C2_23, C6_22, C6_23, C7_22, C10_23, C8_22, C14_23, C9_22, C8_25,
 C10_22, C10_25, C11_22, C12_25, C12_22, C14_25, C13_22, C14_22, C15_22, P1_25,
 N1_23, N1_25, N3_23, N2_25, C1_23, N3_25, C3_23, N4_25, C5_23, C1_25, C7_23,
 C2_25, C9_23, C3_25, C11_23, C4_25, C13_23, C5_25, C15_23, C6_25
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 Se4, Se5
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 P1_22, N2_22
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{P1_25, N1_25, N2_25, N3_25, N4_25, C1_25, C2_25, C3_25, C4_25, C5_25, C6_25,
C7_25, C8_25, C9_25, C10_25, C11_25, C12_25, C13_25, C14_25, C15_25}
{P1_26, N1_26, N2_26, N3_26, N4_26, C1_26, C2_26, C3_26, C4_26, C5_26, C6_26,
C7_26, C8_26, C9_26, C10_26, C11_26, C12_26, C13_26, C14_26, C15_26}
{P1_1, N1_1, N2_1, N3_1, N4_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
C9_1, C10_1, C11_1, C12_1, C13_1, C14_1, C15_1}
{P1_22, N1_22, N2_22, N3_22, N4_22, C1_22, C2_22, C3_22, C4_22, C5_22, C6_22,
C7_22, C8_22, C9_22, C10_22, C11_22, C12_22, C13_22, C14_22, C15_22}
{P1_23, N1_23, N2_23, N3_23, N4_23, C1_23, C2_23, C3_23, C4_23, C5_23, C6_23,
C7_23, C8_23, C9_23, C10_23, C11_23, C12_23, C13_23, C14_23, C15_23}
{P1_24, N1_24, N2_24, N3_24, N4_24, C1_24, C2_24, C3_24, C4_24, C5_24, C6_24,
C7_24, C8_24, C9_24, C10_24, C11_24, C12_24, C13_24, C14_24, C15_24}
as
{P1_21, N1_21, N2_21, N3_21, N4_21, C1_21, C2_21, C3_21, C4_21, C5_21, C6_21,
C7_21, C8_21, C9_21, C10_21, C11_21, C12_21, C13_21, C14_21, C15_21} sigma for
1-2: 0.002 1-3: 0.002
7. Others
 Fixed Sof: U1A(0.68839) Se1(0.68839) Se2(0.68839) Se3(0.68839) U1B(0.31161)
 Se4(0.31161) Se5(0.31161) P1(0.68839) N1(0.68839) N2(0.68839) N3(0.68839)
 N4(0.68839) C1(0.68839) H1A(0.68839) H1B(0.68839) C2(0.68839) H2A(0.68839)
 H2B(0.68839) C3(0.68839) H3A(0.68839) H3B(0.68839) C4(0.68839) H4A(0.68839)
 H4B(0.68839) C5(0.68839) H5A(0.68839) H5B(0.68839) C6(0.68839) H6A(0.68839)
 H6B(0.68839) C7(0.68839) H7A(0.68839) H7B(0.68839) C8(0.68839) H8A(0.68839)
 H8B(0.68839) C9(0.68839) H9A(0.68839) H9B(0.68839) C10(0.68839) H10A(0.68839)
 H10B(0.68839) C11(0.68839) H11A(0.68839) H11B(0.68839) C12(0.68839)
 H12A(0.68839) H12B(0.68839) C13(0.68839) H13A(0.68839) H13B(0.68839)
 C14(0.68839) H14A(0.68839) H14B(0.68839) C15(0.68839) H15A(0.68839)
 H15B(0.68839) P1(0.68839) N1(0.68839) N2(0.68839) N3(0.68839) N4(0.68839)
 C1(0.68839) H1A(0.68839) H1B(0.68839) C2(0.68839) H2A(0.68839) H2B(0.68839)
 C3(0.68839) H3A(0.68839) H3B(0.68839) C4(0.68839) H4A(0.68839) H4B(0.68839)
 C5(0.68839) H5A(0.68839) H5B(0.68839) C6(0.68839) H6A(0.68839) H6B(0.68839)
 C7(0.68839) H7A(0.68839) H7B(0.68839) C8(0.68839) H8A(0.68839) H8B(0.68839)
 C9(0.68839) H9A(0.68839) H9B(0.68839) C10(0.68839) H10A(0.68839) H10B(0.68839)
 C11(0.68839) H11A(0.68839) H11B(0.68839) C12(0.68839) H12A(0.68839)
 H12B(0.68839) C13(0.68839) H13A(0.68839) H13B(0.68839) C14(0.68839)
 H14A(0.68839) H14B(0.68839) C15(0.68839) H15A(0.68839) H15B(0.68839)
 P1(0.68839) N1(0.68839) N2(0.68839) N3(0.68839) N4(0.68839) C1(0.68839)
 H1A(0.68839) H1B(0.68839) C2(0.68839) H2A(0.68839) H2B(0.68839) C3(0.68839)
 H3A(0.68839) H3B(0.68839) C4(0.68839) H4A(0.68839) H4B(0.68839) C5(0.68839)
 H5A(0.68839) H5B(0.68839) C6(0.68839) H6A(0.68839) H6B(0.68839) C7(0.68839)
 H7A(0.68839) H7B(0.68839) C8(0.68839) H8A(0.68839) H8B(0.68839) C9(0.68839)
 H9A(0.68839) H9B(0.68839) C10(0.68839) H10A(0.68839) H10B(0.68839)
 C11(0.68839) H11A(0.68839) H11B(0.68839) C12(0.68839) H12A(0.68839)
 H12B(0.68839) C13(0.68839) H13A(0.68839) H13B(0.68839) C14(0.68839)
 H14A(0.68839) H14B(0.68839) C15(0.68839) H15A(0.68839) H15B(0.68839)
 P1(0.31161) N1(0.31161) N2(0.31161) N3(0.31161) N4(0.31161) C1(0.31161)
 H1A(0.31161) H1B(0.31161) C2(0.31161) H2A(0.31161) H2B(0.31161) C3(0.31161)
 H3A(0.31161) H3B(0.31161) C4(0.31161) H4A(0.31161) H4B(0.31161) C5(0.31161)
 H5A(0.31161) H5B(0.31161) C6(0.31161) H6A(0.31161) H6B(0.31161) C7(0.31161)
 H7A(0.31161) H7B(0.31161) C8(0.31161) H8A(0.31161) H8B(0.31161) C9(0.31161)
 H9A(0.31161) H9B(0.31161) C10(0.31161) H10A(0.31161) H10B(0.31161)
 C11(0.31161) H11A(0.31161) H11B(0.31161) C12(0.31161) H12A(0.31161)
 H12B(0.31161) C13(0.31161) H13A(0.31161) H13B(0.31161) C14(0.31161)
 H14A(0.31161) H14B(0.31161) C15(0.31161) H15A(0.31161) H15B(0.31161)
 P1(0.31161) N1(0.31161) N2(0.31161) N3(0.31161) N4(0.31161) C1(0.31161)
 H1A(0.31161) H1B(0.31161) C2(0.31161) H2A(0.31161) H2B(0.31161) C3(0.31161)
 H3A(0.31161) H3B(0.31161) C4(0.31161) H4A(0.31161) H4B(0.31161) C5(0.31161)
 H5A(0.31161) H5B(0.31161) C6(0.31161) H6A(0.31161) H6B(0.31161) C7(0.31161)
 H7A(0.31161) H7B(0.31161) C8(0.31161) H8A(0.31161) H8B(0.31161) C9(0.31161)
 H9A(0.31161) H9B(0.31161) C10(0.31161) H10A(0.31161) H10B(0.31161)
 C11(0.31161) H11A(0.31161) H11B(0.31161) C12(0.31161) H12A(0.31161)
 H12B(0.31161) C13(0.31161) H13A(0.31161) H13B(0.31161) C14(0.31161)
 H14A(0.31161) H14B(0.31161) C15(0.31161) H15A(0.31161) H15B(0.31161)
 P1(0.31161) N1(0.31161) N2(0.31161) N3(0.31161) N4(0.31161) C1(0.31161)
 H1A(0.31161) H1B(0.31161) C2(0.31161) H2A(0.31161) H2B(0.31161) C3(0.31161)
 H3A(0.31161) H3B(0.31161) C4(0.31161) H4A(0.31161) H4B(0.31161) C5(0.31161)
 H5A(0.31161) H5B(0.31161) C6(0.31161) H6A(0.31161) H6B(0.31161) C7(0.31161)
 H7A(0.31161) H7B(0.31161) C8(0.31161) H8A(0.31161) H8B(0.31161) C9(0.31161)
 H9A(0.31161) H9B(0.31161) C10(0.31161) H10A(0.31161) H10B(0.31161)
 C11(0.31161) H11A(0.31161) H11B(0.31161) C12(0.31161) H12A(0.31161)
 H12B(0.31161) C13(0.31161) H13A(0.31161) H13B(0.31161) C14(0.31161)
 H14A(0.31161) H14B(0.31161) C15(0.31161) H15A(0.31161) H15B(0.31161)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,
 H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,
 H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
  C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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.
;

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                   14.4586(9)
_cell_length_b                   27.1124(13)
_cell_length_c                   22.5764(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.244(2)
_cell_angle_gamma                90
_cell_volume                     8797.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.83
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             3786
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.8346.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 HPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            208409
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_theta_min         1.917
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14932
_reflns_number_gt                11981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+156.1268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14932
_refine_ls_number_parameters     961
_refine_ls_number_restraints     3577
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Se Se -0.0929 2.2259 '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'

_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_
_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
U1A U 0.29841(2) 0.30869(2) 0.68756(2) 0.03027(12) Uani 0.6884 1 d D U P A 1
Se1 Se 0.31510(14) 0.25914(6) 0.80283(7) 0.0381(4) Uani 0.6884 1 d D U P A 1
Se2 Se 0.33047(11) 0.34023(6) 0.83742(7) 0.0438(4) Uani 0.6884 1 d D U P A 1
Se3 Se 0.39425(10) 0.38538(6) 0.76352(6) 0.0406(3) Uani 0.6884 1 d D . P A 1
U1B U 0.29841(2) 0.30869(2) 0.68756(2) 0.03027(12) Uani 0.3116 1 d D U P A 2
Se4 Se 0.2891(4) 0.24334(17) 0.78612(17) 0.0593(13) Uani 0.3116 1 d D U P A 2
Se5 Se 0.3564(3) 0.31825(17) 0.81208(14) 0.0599(10) Uani 0.3116 1 d D U P A 2
P1_21 P 0.1080(2) 0.37834(15) 0.73427(19) 0.0385(7) Uani 0.6884 1 d D U P A 1
N1_21 N 0.1827(4) 0.3414(3) 0.7160(3) 0.0476(12) Uani 0.6884 1 d D U P A 1
N2_21 N 0.1425(5) 0.43492(19) 0.7538(2) 0.0575(11) Uani 0.6884 1 d D U P A 1
N3_21 N 0.0242(4) 0.3882(2) 0.6792(3) 0.0549(12) Uani 0.6884 1 d D U P A 1
N4_21 N 0.0604(4) 0.3581(2) 0.7936(3) 0.0546(13) Uani 0.6884 1 d D U P A 1
C1_21 C 0.1842(9) 0.4440(3) 0.8146(3) 0.0628(16) Uani 0.6884 1 d D U P A 1
H1A_21 H 0.251862 0.437316 0.817597 0.075 Uiso 0.6884 1 calc R U P A 1
H1B_21 H 0.156360 0.421468 0.842350 0.075 Uiso 0.6884 1 calc R U P A 1
C2_21 C 0.1677(11) 0.4973(3) 0.8320(4) 0.091(6) Uani 0.6884 1 d D U P A 1
H2A_21 H 0.100230 0.503172 0.832649 0.109 Uiso 0.6884 1 calc R U P A 1
H2B_21 H 0.199064 0.503811 0.872486 0.109 Uiso 0.6884 1 calc R U P A 1
C3_21 C 0.2057(9) 0.5322(3) 0.7875(4) 0.074(2) Uani 0.6884 1 d D U P A 1
H3A_21 H 0.191479 0.566697 0.797677 0.089 Uiso 0.6884 1 calc R U P A 1
H3B_21 H 0.274169 0.528674 0.789919 0.089 Uiso 0.6884 1 calc R U P A 1
C4_21 C 0.1629(10) 0.5209(2) 0.7243(4) 0.074(2) Uani 0.6884 1 d D U P A 1
H4A_21 H 0.191665 0.542156 0.695742 0.089 Uiso 0.6884 1 calc R U P A 1
H4B_21 H 0.095359 0.528102 0.720607 0.089 Uiso 0.6884 1 calc R U P A 1
C5_21 C 0.1778(8) 0.4668(3) 0.7092(3) 0.0590(16) Uani 0.6884 1 d D U P A 1
H5A_21 H 0.145195 0.459286 0.669346 0.071 Uiso 0.6884 1 calc R U P A 1
H5B_21 H 0.245056 0.460523 0.707911 0.071 Uiso 0.6884 1 calc R U P A 1
C6_21 C -0.0051(5) 0.3471(3) 0.6395(4) 0.058(2) Uani 0.6884 1 d D U P A 1
H6A_21 H 0.031433 0.317491 0.652721 0.069 Uiso 0.6884 1 calc R U P A 1
H6B_21 H 0.009091 0.355305 0.598715 0.069 Uiso 0.6884 1 calc R U P A 1
C7_21 C -0.1081(6) 0.3350(3) 0.6375(6) 0.062(2) Uani 0.6884 1 d D U P A 1
H7A_21 H -0.120427 0.319897 0.675796 0.074 Uiso 0.6884 1 calc R U P A 1
H7B_21 H -0.125370 0.310802 0.605410 0.074 Uiso 0.6884 1 calc R U P A 1
C8_21 C -0.1676(6) 0.3812(4) 0.6264(6) 0.063(2) Uani 0.6884 1 d D U P A 1
H8A_21 H -0.161933 0.393662 0.585766 0.076 Uiso 0.6884 1 calc R U P A 1
H8B_21 H -0.233704 0.372684 0.628806 0.076 Uiso 0.6884 1 calc R U P A 1
C9_21 C -0.1385(5) 0.4216(4) 0.6715(5) 0.058(2) Uani 0.6884 1 d D U P A 1
H9A_21 H -0.173284 0.452163 0.659865 0.069 Uiso 0.6884 1 calc R U P A 1
H9B_21 H -0.155032 0.411466 0.711172 0.069 Uiso 0.6884 1 calc R U P A 1
C10_21 C -0.0348(5) 0.4321(2) 0.6758(4) 0.057(2) Uani 0.6884 1 d D U P A 1
H10A_21 H -0.021999 0.451679 0.640537 0.069 Uiso 0.6884 1 calc R U P A 1
H10B_21 H -0.017354 0.452634 0.711551 0.069 Uiso 0.6884 1 calc R U P A 1
C11_21 C 0.0751(9) 0.3068(2) 0.8127(4) 0.0534(17) Uani 0.6884 1 d D U P A 1
H11A_21 H 0.133369 0.294445 0.798646 0.064 Uiso 0.6884 1 calc R U P A 1
H11B_21 H 0.023206 0.286334 0.794029 0.064 Uiso 0.6884 1 calc R U P A 1
C12_21 C 0.0812(9) 0.3009(4) 0.8799(4) 0.057(2) Uani 0.6884 1 d D U P A 1
H12A_21 H 0.139759 0.315969 0.898404 0.069 Uiso 0.6884 1 calc R U P A 1
H12B_21 H 0.082631 0.265365 0.890119 0.069 Uiso 0.6884 1 calc R U P A 1
C13_21 C -0.0012(8) 0.3252(4) 0.9050(4) 0.052(3) Uani 0.6884 1 d D U P A 1
H13A_21 H -0.058642 0.306729 0.891415 0.062 Uiso 0.6884 1 calc R U P A 1
H13B_21 H 0.008081 0.323750 0.949046 0.062 Uiso 0.6884 1 calc R U P A 1
C14_21 C -0.0130(9) 0.3788(4) 0.8854(4) 0.056(3) Uani 0.6884 1 d D U P A 1
H14A_21 H -0.071359 0.391983 0.898342 0.067 Uiso 0.6884 1 calc R U P A 1
H14B_21 H 0.039355 0.398537 0.904847 0.067 Uiso 0.6884 1 calc R U P A 1
C15_21 C -0.0159(6) 0.3840(4) 0.8182(4) 0.057(2) Uani 0.6884 1 d D U P A 1
H15A_21 H -0.075822 0.370804 0.799269 0.068 Uiso 0.6884 1 calc R U P A 1
H15B_21 H -0.013095 0.419395 0.807940 0.068 Uiso 0.6884 1 calc R U P A 1
P1_25 P 0.3358(3) 0.39074(13) 0.56462(15) 0.0310(6) Uani 0.6884 1 d D U P A 1
N1_25 N 0.3046(5) 0.3552(2) 0.6130(3) 0.0387(14) Uani 0.6884 1 d D U P A 1
N2_25 N 0.4248(3) 0.42839(19) 0.5851(3) 0.0426(12) Uani 0.6884 1 d D U P A 1
N3_25 N 0.3716(5) 0.3607(2) 0.5074(2) 0.0478(14) Uani 0.6884 1 d D U P A 1
N4_25 N 0.2511(3) 0.4293(2) 0.5399(3) 0.0506(13) Uani 0.6884 1 d D U P A 1
C1_25 C 0.4100(5) 0.4678(3) 0.6275(4) 0.0446(19) Uani 0.6884 1 d D U P A 1
H1A_25 H 0.416096 0.454379 0.668491 0.054 Uiso 0.6884 1 calc R U P A 1
H1B_25 H 0.346348 0.481355 0.618640 0.054 Uiso 0.6884 1 calc R U P A 1
C2_25 C 0.4811(6) 0.5087(3) 0.6231(6) 0.048(2) Uani 0.6884 1 d D U P A 1
H2A_25 H 0.472631 0.534593 0.653010 0.057 Uiso 0.6884 1 calc R U P A 1
H2B_25 H 0.471671 0.523998 0.583066 0.057 Uiso 0.6884 1 calc R U P A 1
C3_25 C 0.5794(5) 0.4877(3) 0.6340(5) 0.052(2) Uani 0.6884 1 d D U P A 1
H3A_25 H 0.590798 0.475440 0.675430 0.062 Uiso 0.6884 1 calc R U P A 1
H3B_25 H 0.625171 0.514108 0.628776 0.062 Uiso 0.6884 1 calc R U P A 1
C4_25 C 0.5920(5) 0.4457(4) 0.5907(5) 0.052(2) Uani 0.6884 1 d D U P A 1
H4A_25 H 0.587520 0.458763 0.549500 0.062 Uiso 0.6884 1 calc R U P A 1
H4B_25 H 0.654497 0.430946 0.600065 0.062 Uiso 0.6884 1 calc R U P A 1
C5_25 C 0.5179(4) 0.4063(3) 0.5949(5) 0.0470(19) Uani 0.6884 1 d D U P A 1
H5A_25 H 0.524156 0.380438 0.564621 0.056 Uiso 0.6884 1 calc R U P A 1
H5B_25 H 0.526639 0.390665 0.634726 0.056 Uiso 0.6884 1 calc R U P A 1
C6_25 C 0.3529(8) 0.3079(2) 0.5015(3) 0.058(2) Uani 0.6884 1 d D U P A 1
H6A_25 H 0.308516 0.298422 0.529924 0.069 Uiso 0.6884 1 calc R U P A 1
H6B_25 H 0.411549 0.289633 0.512666 0.069 Uiso 0.6884 1 calc R U P A 1
C7_25 C 0.3134(10) 0.2921(4) 0.4394(4) 0.064(2) Uani 0.6884 1 d D U P A 1
H7A_25 H 0.248223 0.303564 0.431586 0.077 Uiso 0.6884 1 calc R U P A 1
H7B_25 H 0.313303 0.255618 0.436947 0.077 Uiso 0.6884 1 calc R U P A 1
C8_25 C 0.3699(11) 0.3130(4) 0.3921(4) 0.065(3) Uani 0.6884 1 d D U P A 1
H8A_25 H 0.432395 0.297636 0.396206 0.078 Uiso 0.6884 1 calc R U P A 1
H8B_25 H 0.338909 0.304672 0.352054 0.078 Uiso 0.6884 1 calc R U P A 1
C9_25 C 0.3803(11) 0.3688(4) 0.3974(3) 0.074(3) Uani 0.6884 1 d D U P A 1
H9A_25 H 0.423922 0.380322 0.369433 0.089 Uiso 0.6884 1 calc R U P A 1
H9B_25 H 0.319192 0.384452 0.385707 0.089 Uiso 0.6884 1 calc R U P A 1
C10_25 C 0.4160(7) 0.3849(3) 0.4600(3) 0.062(2) Uani 0.6884 1 d D U P A 1
H10A_25 H 0.483705 0.378414 0.466518 0.075 Uiso 0.6884 1 calc R U P A 1
H10B_25 H 0.406854 0.420926 0.463225 0.075 Uiso 0.6884 1 calc R U P A 1
C11_25 C 0.1546(4) 0.4175(4) 0.5478(4) 0.063(2) Uani 0.6884 1 d D U P A 1
H11A_25 H 0.133271 0.439709 0.578326 0.075 Uiso 0.6884 1 calc R U P A 1
H11B_25 H 0.151455 0.383240 0.562630 0.075 Uiso 0.6884 1 calc R U P A 1
C12_25 C 0.0894(6) 0.4225(4) 0.4907(6) 0.069(2) Uani 0.6884 1 d D U P A 1
H12A_25 H 0.024278 0.419005 0.499804 0.083 Uiso 0.6884 1 calc R U P A 1
H12B_25 H 0.102191 0.395797 0.462844 0.083 Uiso 0.6884 1 calc R U P A 1
C13_25 C 0.1012(5) 0.4723(5) 0.4610(6) 0.072(2) Uani 0.6884 1 d D U P A 1
H13A_25 H 0.062693 0.473009 0.422022 0.086 Uiso 0.6884 1 calc R U P A 1
H13B_25 H 0.078779 0.498699 0.486167 0.086 Uiso 0.6884 1 calc R U P A 1
C14_25 C 0.2022(6) 0.4823(5) 0.4517(5) 0.072(2) Uani 0.6884 1 d D U P A 1
H14A_25 H 0.221156 0.459665 0.420832 0.086 Uiso 0.6884 1 calc R U P A 1
H14B_25 H 0.208036 0.516502 0.437277 0.086 Uiso 0.6884 1 calc R U P A 1
C15_25 C 0.2667(5) 0.4753(3) 0.5088(4) 0.064(2) Uani 0.6884 1 d D U P A 1
H15A_25 H 0.331904 0.476100 0.499220 0.077 Uiso 0.6884 1 calc R U P A 1
H15B_25 H 0.258251 0.503317 0.535899 0.077 Uiso 0.6884 1 calc R U P A 1
P1_26 P 0.53367(19) 0.26283(14) 0.70697(16) 0.0399(8) Uani 0.6884 1 d D U P A 1
N1_26 N 0.4339(4) 0.2823(3) 0.6862(3) 0.0431(15) Uani 0.6884 1 d D U P A 1
N2_26 N 0.5990(4) 0.2952(2) 0.7579(2) 0.0548(13) Uani 0.6884 1 d D U P A 1
N3_26 N 0.5318(4) 0.20726(19) 0.7379(3) 0.0610(13) Uani 0.6884 1 d D U P A 1
N4_26 N 0.5982(3) 0.2603(3) 0.6504(2) 0.0559(12) Uani 0.6884 1 d D U P A 1
C1_26 C 0.6406(6) 0.3413(3) 0.7406(3) 0.0552(16) Uani 0.6884 1 d D U P A 1
H1A_26 H 0.596406 0.368824 0.744058 0.066 Uiso 0.6884 1 calc R U P A 1
H1B_26 H 0.653878 0.339282 0.698592 0.066 Uiso 0.6884 1 calc R U P A 1
C2_26 C 0.7305(6) 0.3513(4) 0.7807(4) 0.0592(18) Uani 0.6884 1 d D U P A 1
H2A_26 H 0.776880 0.325465 0.774340 0.071 Uiso 0.6884 1 calc R U P A 1
H2B_26 H 0.756405 0.383567 0.770376 0.071 Uiso 0.6884 1 calc R U P A 1
C3_26 C 0.7116(7) 0.3514(4) 0.8458(3) 0.0600(19) Uani 0.6884 1 d D U P A 1
H3A_26 H 0.670275 0.379399 0.852947 0.072 Uiso 0.6884 1 calc R U P A 1
H3B_26 H 0.770877 0.355840 0.871632 0.072 Uiso 0.6884 1 calc R U P A 1
C4_26 C 0.6660(7) 0.3032(4) 0.8618(3) 0.0597(18) Uani 0.6884 1 d D . P A 1
H4A_26 H 0.650062 0.304949 0.903318 0.072 Uiso 0.6884 1 calc R U P A 1
H4B_26 H 0.710130 0.275612 0.859155 0.072 Uiso 0.6884 1 calc R U P A 1
C5_26 C 0.5779(6) 0.2938(4) 0.8196(2) 0.0553(16) Uani 0.6884 1 d D . P A 1
H5A_26 H 0.551947 0.261086 0.828294 0.066 Uiso 0.6884 1 calc R U P A 1
H5B_26 H 0.530709 0.319134 0.825858 0.066 Uiso 0.6884 1 calc R U P A 1
C6_26 C 0.4501(6) 0.1761(3) 0.7229(5) 0.073(2) Uani 0.6884 1 d D U P A 1
H6A_26 H 0.460144 0.155831 0.687598 0.087 Uiso 0.6884 1 calc R U P A 1
H6B_26 H 0.395461 0.197426 0.711774 0.087 Uiso 0.6884 1 calc R U P A 1
C7_26 C 0.4287(7) 0.1420(4) 0.7730(6) 0.075(2) Uani 0.6884 1 d D . P A 1
H7A_26 H 0.379814 0.118271 0.757709 0.090 Uiso 0.6884 1 calc R U P A 1
H7B_26 H 0.404564 0.161692 0.804886 0.090 Uiso 0.6884 1 calc R U P A 1
C8_26 C 0.5151(8) 0.1138(4) 0.7988(6) 0.107(7) Uani 0.6884 1 d D U P A 1
H8A_26 H 0.500134 0.094383 0.833593 0.128 Uiso 0.6884 1 calc R U P A 1
H8B_26 H 0.533760 0.090532 0.768475 0.128 Uiso 0.6884 1 calc R U P A 1
C9_26 C 0.5958(8) 0.1485(4) 0.8178(5) 0.075(2) Uani 0.6884 1 d D U P A 1
H9A_26 H 0.581466 0.167516 0.853117 0.090 Uiso 0.6884 1 calc R U P A 1
H9B_26 H 0.652419 0.128695 0.829551 0.090 Uiso 0.6884 1 calc R U P A 1
C10_26 C 0.6148(5) 0.1839(3) 0.7686(5) 0.070(2) Uani 0.6884 1 d D . P A 1
H10A_26 H 0.657233 0.210090 0.785935 0.084 Uiso 0.6884 1 calc R U P A 1
H10B_26 H 0.647342 0.165850 0.738939 0.084 Uiso 0.6884 1 calc R U P A 1
C11_26 C 0.5565(6) 0.2709(4) 0.5899(2) 0.0601(19) Uani 0.6884 1 d D U P A 1
H11A_26 H 0.577621 0.303832 0.577931 0.072 Uiso 0.6884 1 calc R U P A 1
H11B_26 H 0.488013 0.272164 0.589556 0.072 Uiso 0.6884 1 calc R U P A 1
C12_26 C 0.5812(7) 0.2330(5) 0.5448(3) 0.068(2) Uani 0.6884 1 d D U P A 1
H12A_26 H 0.559310 0.244626 0.504125 0.082 Uiso 0.6884 1 calc R U P A 1
H12B_26 H 0.549045 0.201563 0.551542 0.082 Uiso 0.6884 1 calc R U P A 1
C13_26 C 0.6858(7) 0.2241(5) 0.5497(3) 0.072(2) Uani 0.6884 1 d D U P A 1
H13A_26 H 0.698965 0.196839 0.522587 0.087 Uiso 0.6884 1 calc R U P A 1
H13B_26 H 0.717048 0.254108 0.536760 0.087 Uiso 0.6884 1 calc R U P A 1
C14_26 C 0.7254(8) 0.2111(5) 0.6130(4) 0.072(2) Uani 0.6884 1 d D . P A 1
H14A_26 H 0.702523 0.178122 0.623389 0.086 Uiso 0.6884 1 calc R U P A 1
H14B_26 H 0.794059 0.209561 0.615272 0.086 Uiso 0.6884 1 calc R U P A 1
C15_26 C 0.6975(4) 0.2488(4) 0.6576(3) 0.065(2) Uani 0.6884 1 d D . P A 1
H15A_26 H 0.714754 0.235982 0.698425 0.078 Uiso 0.6884 1 calc R U P A 1
H15B_26 H 0.733104 0.279518 0.653376 0.078 Uiso 0.6884 1 calc R U P A 1
P1_1 P 0.16372(14) 0.20853(8) 0.61607(9) 0.0325(6) Uani 1 1 d D . . . .
N1_1 N 0.2300(4) 0.25151(18) 0.6381(2) 0.0371(17) Uani 1 1 d D U . . .
N2_1 N 0.1011(3) 0.18246(17) 0.66529(18) 0.0376(17) Uani 1 1 d D . . . .
N3_1 N 0.0823(3) 0.22642(17) 0.56218(18) 0.045(2) Uani 1 1 d D . . . .
N4_1 N 0.2216(3) 0.16135(15) 0.5912(2) 0.0454(19) Uani 1 1 d D . . . .
C1_1 C 0.1512(4) 0.1525(3) 0.7126(3) 0.051(3) Uani 1 1 d D . . . .
H1A_1 H 0.179983 0.174204 0.744734 0.061 Uiso 1 1 calc R U . . .
H1B_1 H 0.201450 0.133688 0.696310 0.061 Uiso 1 1 calc R U . . .
C2_1 C 0.0841(6) 0.1169(3) 0.7379(4) 0.069(3) Uani 1 1 d D . . . .
H2A_1 H 0.117560 0.097613 0.770807 0.083 Uiso 1 1 calc R U . . .
H2B_1 H 0.058918 0.093543 0.706494 0.083 Uiso 1 1 calc R U . . .
C3_1 C 0.0045(6) 0.1455(3) 0.7610(4) 0.075(4) Uani 1 1 d D . . . .
H3A_1 H -0.040732 0.122055 0.775220 0.090 Uiso 1 1 calc R U . . .
H3B_1 H 0.029189 0.166405 0.795027 0.090 Uiso 1 1 calc R U . . .
C4_1 C -0.0442(5) 0.1778(3) 0.7118(4) 0.063(3) Uani 1 1 d D . . . .
H4A_1 H -0.075104 0.156606 0.679802 0.076 Uiso 1 1 calc R U . . .
H4B_1 H -0.092653 0.197894 0.728148 0.076 Uiso 1 1 calc R U . . .
C5_1 C 0.0254(4) 0.2116(2) 0.6860(3) 0.048(2) Uani 1 1 d D . . . .
H5A_1 H -0.006395 0.230607 0.652349 0.058 Uiso 1 1 calc R U . . .
H5B_1 H 0.051258 0.235236 0.716905 0.058 Uiso 1 1 calc R U . . .
C6_1 C 0.1098(5) 0.2643(3) 0.5208(3) 0.068(4) Uani 1 1 d D . . . .
H6A_1 H 0.148447 0.248687 0.492417 0.081 Uiso 1 1 calc R U . . .
H6B_1 H 0.148749 0.289288 0.543783 0.081 Uiso 1 1 calc R U . . .
C7_1 C 0.0284(6) 0.2901(3) 0.4859(4) 0.073(4) Uani 1 1 d D . . . .
H7A_1 H 0.051632 0.311331 0.455074 0.087 Uiso 1 1 calc R U . . .
H7B_1 H -0.002901 0.311523 0.513134 0.087 Uiso 1 1 calc R U . . .
C8_1 C -0.0415(6) 0.2533(3) 0.4562(3) 0.065(3) Uani 1 1 d D . . . .
H8A_1 H -0.096531 0.271254 0.437232 0.078 Uiso 1 1 calc R U . . .
H8B_1 H -0.013008 0.235280 0.424643 0.078 Uiso 1 1 calc R U . . .
C9_1 C -0.0725(5) 0.2164(4) 0.5011(4) 0.071(4) Uani 1 1 d D . . . .
H9A_1 H -0.111125 0.233631 0.528188 0.086 Uiso 1 1 calc R U . . .
H9B_1 H -0.111418 0.190692 0.479521 0.086 Uiso 1 1 calc R U . . .
C10_1 C 0.0091(4) 0.1921(2) 0.5375(4) 0.063(3) Uani 1 1 d D . . . .
H10A_1 H -0.014411 0.173867 0.570860 0.076 Uiso 1 1 calc R U . . .
H10B_1 H 0.037027 0.167649 0.512156 0.076 Uiso 1 1 calc R U . . .
C11_1 C 0.3194(3) 0.1669(3) 0.5816(4) 0.070(4) Uani 1 1 d D . . . .
H11A_1 H 0.358216 0.147324 0.611778 0.084 Uiso 1 1 calc R U . . .
H11B_1 H 0.337460 0.201992 0.587145 0.084 Uiso 1 1 calc R U . . .
C12_1 C 0.3389(7) 0.1505(3) 0.5198(4) 0.085(4) Uani 1 1 d D . . . .
H12A_1 H 0.406936 0.150524 0.517471 0.102 Uiso 1 1 calc R U . . .
H12B_1 H 0.310127 0.174020 0.489736 0.102 Uiso 1 1 calc R U . . .
C13_1 C 0.3005(6) 0.0989(3) 0.5057(4) 0.075(4) Uani 1 1 d D . . . .
H13A_1 H 0.308915 0.090518 0.463941 0.090 Uiso 1 1 calc R U . . .
H13B_1 H 0.336081 0.074695 0.531935 0.090 Uiso 1 1 calc R U . . .
C14_1 C 0.1978(6) 0.0952(4) 0.5144(4) 0.081(4) Uani 1 1 d D . . . .
H14A_1 H 0.160931 0.115120 0.483485 0.097 Uiso 1 1 calc R U . . .
H14B_1 H 0.177352 0.060476 0.509466 0.097 Uiso 1 1 calc R U . . .
C15_1 C 0.1793(5) 0.11342(19) 0.5758(4) 0.070(4) Uani 1 1 d D . . . .
H15A_1 H 0.111232 0.115857 0.577153 0.084 Uiso 1 1 calc R U . . .
H15B_1 H 0.203730 0.088870 0.605947 0.084 Uiso 1 1 calc R U . . .
P1_22 P 0.1059(4) 0.3752(3) 0.7296(4) 0.0385(7) Uani 0.3116 1 d D U P A 2
N1_22 N 0.1735(5) 0.3348(4) 0.7105(6) 0.0476(12) Uani 0.3116 1 d D U P A 2
N2_22 N 0.1477(7) 0.4318(3) 0.7414(4) 0.0575(11) Uani 0.3116 1 d D U P A 2
N3_22 N 0.0156(5) 0.3840(4) 0.6787(5) 0.0549(12) Uani 0.3116 1 d D U P A 2
N4_22 N 0.0669(7) 0.3609(3) 0.7942(4) 0.0546(13) Uani 0.3116 1 d D U P A 2
C1_22 C 0.1690(14) 0.4488(5) 0.8029(4) 0.0629(19) Uani 0.3116 1 d D U P A 2
H1A_22 H 0.231739 0.437238 0.818879 0.075 Uiso 0.3116 1 calc R U P A 2
H1B_22 H 0.123357 0.434702 0.827905 0.075 Uiso 0.3116 1 calc R U P A 2
C2_22 C 0.1653(16) 0.5049(5) 0.8053(7) 0.0628(16) Uani 0.3116 1 d D U P A 2
H2A_22 H 0.182817 0.516214 0.846670 0.075 Uiso 0.3116 1 calc R U P A 2
H2B_22 H 0.101143 0.516286 0.792591 0.075 Uiso 0.3116 1 calc R U P A 2
C3_22 C 0.2319(14) 0.5268(5) 0.7644(7) 0.074(2) Uani 0.3116 1 d D U P A 2
H3A_22 H 0.226477 0.563230 0.764337 0.089 Uiso 0.3116 1 calc R U P A 2
H3B_22 H 0.296688 0.518105 0.779504 0.089 Uiso 0.3116 1 calc R U P A 2
C4_22 C 0.2098(16) 0.5074(5) 0.7010(6) 0.074(2) Uani 0.3116 1 d D U P A 2
H4A_22 H 0.147661 0.519294 0.684280 0.089 Uiso 0.3116 1 calc R U P A 2
H4B_22 H 0.256267 0.520097 0.675733 0.089 Uiso 0.3116 1 calc R U P A 2
C5_22 C 0.2111(11) 0.4512(5) 0.7006(6) 0.0590(16) Uani 0.3116 1 d D U P A 2
H5A_22 H 0.191966 0.439017 0.659790 0.071 Uiso 0.3116 1 calc DR U P A 2
H5B_22 H 0.275024 0.439273 0.712980 0.071 Uiso 0.3116 1 calc R U P A 2
C6_22 C -0.0003(8) 0.3486(7) 0.6298(6) 0.058(2) Uani 0.3116 1 d D U P A 2
H6A_22 H 0.047245 0.322226 0.635651 0.069 Uiso 0.3116 1 calc R U P A 2
H6B_22 H 0.008066 0.365567 0.591907 0.069 Uiso 0.3116 1 calc R U P A 2
C7_22 C -0.0961(10) 0.3250(6) 0.6243(11) 0.062(2) Uani 0.3116 1 d D U P A 2
H7A_22 H -0.099949 0.301865 0.657875 0.074 Uiso 0.3116 1 calc R U P A 2
H7B_22 H -0.105835 0.305981 0.586787 0.074 Uiso 0.3116 1 calc R U P A 2
C8_22 C -0.1723(8) 0.3638(7) 0.6249(10) 0.063(2) Uani 0.3116 1 d D U P A 2
H8A_22 H -0.174283 0.384030 0.588215 0.076 Uiso 0.3116 1 calc R U P A 2
H8B_22 H -0.233269 0.347221 0.624928 0.076 Uiso 0.3116 1 calc R U P A 2
C9_22 C -0.1561(6) 0.3974(8) 0.6791(9) 0.058(2) Uani 0.3116 1 d D U P A 2
H9A_22 H -0.202146 0.424512 0.675149 0.069 Uiso 0.3116 1 calc R U P A 2
H9B_22 H -0.165973 0.378291 0.715272 0.069 Uiso 0.3116 1 calc R U P A 2
C10_22 C -0.0589(7) 0.4191(5) 0.6865(8) 0.057(2) Uani 0.3116 1 d D U P A 2
H10A_22 H -0.056128 0.446109 0.657224 0.069 Uiso 0.3116 1 calc R U P A 2
H10B_22 H -0.047308 0.433713 0.726771 0.069 Uiso 0.3116 1 calc R U P A 2
C11_22 C 0.0721(16) 0.3098(3) 0.8151(6) 0.0534(17) Uani 0.3116 1 d D U P A 2
H11A_22 H 0.121848 0.292431 0.796579 0.064 Uiso 0.3116 1 calc R U P A 2
H11B_22 H 0.012473 0.293002 0.802129 0.064 Uiso 0.3116 1 calc R U P A 2
C12_22 C 0.0916(18) 0.3059(7) 0.8824(7) 0.057(2) Uani 0.3116 1 d D U P A 2
H12A_22 H 0.156119 0.316792 0.894938 0.069 Uiso 0.3116 1 calc R U P A 2
H12B_22 H 0.085886 0.271076 0.894630 0.069 Uiso 0.3116 1 calc R U P A 2
C13_22 C 0.0241(18) 0.3375(6) 0.9134(6) 0.052(3) Uani 0.3116 1 d D U P A 2
H13A_22 H -0.039176 0.323382 0.905926 0.062 Uiso 0.3116 1 calc R U P A 2
H13B_22 H 0.042596 0.336897 0.956965 0.062 Uiso 0.3116 1 calc R U P A 2
C14_22 C 0.0225(19) 0.3907(5) 0.8917(6) 0.056(3) Uani 0.3116 1 d D U P A 2
H14A_22 H -0.027344 0.408912 0.909073 0.067 Uiso 0.3116 1 calc R U P A 2
H14B_22 H 0.082579 0.406674 0.905464 0.067 Uiso 0.3116 1 calc R U P A 2
C15_22 C 0.0059(12) 0.3936(5) 0.8241(6) 0.057(2) Uani 0.3116 1 d D U P A 2
H15A_22 H -0.059642 0.384863 0.811217 0.068 Uiso 0.3116 1 calc R U P A 2
H15B_22 H 0.015836 0.428009 0.811559 0.068 Uiso 0.3116 1 calc R U P A 2
P1_23 P 0.5235(3) 0.2538(3) 0.7031(3) 0.0399(8) Uani 0.3116 1 d D U P A 2
N1_23 N 0.4255(5) 0.2741(4) 0.6794(5) 0.0431(15) Uani 0.3116 1 d D U P A 2
N2_23 N 0.5919(6) 0.2894(3) 0.7489(4) 0.0548(13) Uani 0.3116 1 d D U P A 2
N3_23 N 0.5174(8) 0.2022(3) 0.7420(4) 0.0610(13) Uani 0.3116 1 d D U P A 2
N4_23 N 0.5876(5) 0.2434(3) 0.6474(4) 0.0559(12) Uani 0.3116 1 d D U P A 2
C1_23 C 0.6891(6) 0.2749(5) 0.7637(7) 0.0552(16) Uani 0.3116 1 d D . P A 2
H1A_23 H 0.726510 0.286664 0.732253 0.066 Uiso 0.3116 1 calc R U P A 2
H1B_23 H 0.693718 0.238514 0.765543 0.066 Uiso 0.3116 1 calc R U P A 2
C2_23 C 0.7272(11) 0.2969(5) 0.8235(7) 0.0592(18) Uani 0.3116 1 d D . P A 2
H2A_23 H 0.793851 0.288430 0.832319 0.071 Uiso 0.3116 1 calc R U P A 2
H2B_23 H 0.693357 0.282956 0.855468 0.071 Uiso 0.3116 1 calc R U P A 2
C3_23 C 0.7158(11) 0.3529(5) 0.8220(8) 0.0600(19) Uani 0.3116 1 d D U P A 2
H3A_23 H 0.754672 0.367064 0.792750 0.072 Uiso 0.3116 1 calc R U P A 2
H3B_23 H 0.737244 0.366723 0.861656 0.072 Uiso 0.3116 1 calc R U P A 2
C4_23 C 0.6142(11) 0.3668(5) 0.8048(8) 0.0597(18) Uani 0.3116 1 d D . P A 2
H4A_23 H 0.576376 0.355923 0.836331 0.072 Uiso 0.3116 1 calc R U P A 2
H4B_23 H 0.608719 0.403132 0.801132 0.072 Uiso 0.3116 1 calc R U P A 2
C5_23 C 0.5776(11) 0.3428(3) 0.7458(7) 0.0553(16) Uani 0.3116 1 d D U P A 2
H5A_23 H 0.510417 0.350046 0.736724 0.066 Uiso 0.3116 1 calc R U P A 2
H5B_23 H 0.610436 0.356717 0.713289 0.066 Uiso 0.3116 1 calc R U P A 2
C6_23 C 0.4889(15) 0.1567(4) 0.7105(6) 0.073(2) Uani 0.3116 1 d D U P A 2
H6A_23 H 0.494720 0.161300 0.667525 0.087 Uiso 0.3116 1 calc R U P A 2
H6B_23 H 0.422409 0.150542 0.714693 0.087 Uiso 0.3116 1 calc R U P A 2
C7_23 C 0.545(2) 0.1117(4) 0.7324(7) 0.075(2) Uani 0.3116 1 d D . P A 2
H7A_23 H 0.608060 0.113987 0.719608 0.090 Uiso 0.3116 1 calc R U P A 2
H7B_23 H 0.514762 0.081697 0.714344 0.090 Uiso 0.3116 1 calc R U P A 2
C8_23 C 0.552(2) 0.1075(4) 0.8001(7) 0.081(3) Uani 0.3116 1 d D U P A 2
H8A_23 H 0.490008 0.100340 0.812433 0.097 Uiso 0.3116 1 calc R U P A 2
H8B_23 H 0.593838 0.079631 0.813141 0.097 Uiso 0.3116 1 calc R U P A 2
C9_23 C 0.5900(19) 0.1546(5) 0.8304(7) 0.075(2) Uani 0.3116 1 d D U P A 2
H9A_23 H 0.586270 0.151949 0.873822 0.090 Uiso 0.3116 1 calc R U P A 2
H9B_23 H 0.656363 0.158396 0.824163 0.090 Uiso 0.3116 1 calc R U P A 2
C10_23 C 0.5368(16) 0.2000(4) 0.8067(4) 0.070(2) Uani 0.3116 1 d D . P A 2
H10A_23 H 0.477049 0.201233 0.824303 0.084 Uiso 0.3116 1 calc R U P A 2
H10B_23 H 0.572990 0.229633 0.820468 0.084 Uiso 0.3116 1 calc R U P A 2
C11_23 C 0.5953(13) 0.2821(4) 0.6028(6) 0.0601(19) Uani 0.3116 1 d D U P A 2
H11A_23 H 0.650563 0.302682 0.615291 0.072 Uiso 0.3116 1 calc R U P A 2
H11B_23 H 0.539737 0.303586 0.600992 0.072 Uiso 0.3116 1 calc R U P A 2
C12_23 C 0.6038(15) 0.2614(7) 0.5411(5) 0.068(2) Uani 0.3116 1 d D U P A 2
H12A_23 H 0.617335 0.288624 0.514082 0.082 Uiso 0.3116 1 calc R U P A 2
H12B_23 H 0.543998 0.246236 0.525199 0.082 Uiso 0.3116 1 calc R U P A 2
C13_23 C 0.6809(14) 0.2230(7) 0.5427(6) 0.072(2) Uani 0.3116 1 d D U P A 2
H13A_23 H 0.680463 0.207808 0.502803 0.087 Uiso 0.3116 1 calc R U P A 2
H13B_23 H 0.741887 0.239309 0.552571 0.087 Uiso 0.3116 1 calc R U P A 2
C14_23 C 0.6693(16) 0.1827(6) 0.5884(7) 0.072(2) Uani 0.3116 1 d D . P A 2
H14A_23 H 0.614081 0.162523 0.574790 0.086 Uiso 0.3116 1 calc R U P A 2
H14B_23 H 0.724523 0.160912 0.591642 0.086 Uiso 0.3116 1 calc R U P A 2
C15_23 C 0.6578(10) 0.2043(6) 0.6493(5) 0.065(2) Uani 0.3116 1 d D . P A 2
H15A_23 H 0.640110 0.177556 0.675730 0.078 Uiso 0.3116 1 calc R U P A 2
H15B_23 H 0.718341 0.217764 0.666836 0.078 Uiso 0.3116 1 calc R U P A 2
P1_24 P 0.3356(6) 0.3919(3) 0.5686(3) 0.0310(6) Uani 0.3116 1 d D U P A 2
N1_24 N 0.2947(9) 0.3608(4) 0.6177(4) 0.0387(14) Uani 0.3116 1 d D U P A 2
N2_24 N 0.4170(6) 0.4333(3) 0.5907(5) 0.0426(12) Uani 0.3116 1 d D U P A 2
N3_24 N 0.3877(8) 0.3569(3) 0.5217(4) 0.0478(14) Uani 0.3116 1 d D U P A 2
N4_24 N 0.2538(6) 0.4254(4) 0.5301(4) 0.0506(13) Uani 0.3116 1 d D U P A 2
C1_24 C 0.3873(8) 0.4796(4) 0.6163(10) 0.0446(19) Uani 0.3116 1 d D U P A 2
H1A_24 H 0.379215 0.474578 0.658914 0.054 Uiso 0.3116 1 calc R U P A 2
H1B_24 H 0.326780 0.490001 0.595361 0.054 Uiso 0.3116 1 calc R U P A 2
C2_24 C 0.4598(10) 0.5196(4) 0.6105(12) 0.048(2) Uani 0.3116 1 d D U P A 2
H2A_24 H 0.440885 0.550328 0.629500 0.057 Uiso 0.3116 1 calc R U P A 2
H2B_24 H 0.464261 0.526468 0.567860 0.057 Uiso 0.3116 1 calc R U P A 2
C3_24 C 0.5543(9) 0.5028(5) 0.6404(10) 0.052(2) Uani 0.3116 1 d D U P A 2
H3A_24 H 0.601804 0.528049 0.634415 0.062 Uiso 0.3116 1 calc R U P A 2
H3B_24 H 0.551316 0.499032 0.683748 0.062 Uiso 0.3116 1 calc R U P A 2
C4_24 C 0.5821(7) 0.4538(6) 0.6143(11) 0.052(2) Uani 0.3116 1 d D U P A 2
H4A_24 H 0.592097 0.458390 0.571941 0.062 Uiso 0.3116 1 calc R U P A 2
H4B_24 H 0.641263 0.442168 0.636039 0.062 Uiso 0.3116 1 calc R U P A 2
C5_24 C 0.5066(7) 0.4152(4) 0.6189(9) 0.0470(19) Uani 0.3116 1 d D U P A 2
H5A_24 H 0.523411 0.384347 0.599145 0.056 Uiso 0.3116 1 calc DR U P A 2
H5B_24 H 0.501621 0.407685 0.661385 0.056 Uiso 0.3116 1 calc R U P A 2
C6_24 C 0.3482(13) 0.3082(3) 0.5063(6) 0.058(2) Uani 0.3116 1 d D U P A 2
H6A_24 H 0.294879 0.302510 0.529534 0.069 Uiso 0.3116 1 calc R U P A 2
H6B_24 H 0.395674 0.282770 0.518267 0.069 Uiso 0.3116 1 calc R U P A 2
C7_24 C 0.3155(15) 0.3021(7) 0.4406(7) 0.064(2) Uani 0.3116 1 d D U P A 2
H7A_24 H 0.258796 0.322139 0.430289 0.077 Uiso 0.3116 1 calc R U P A 2
H7B_24 H 0.299254 0.267098 0.432343 0.077 Uiso 0.3116 1 calc R U P A 2
C8_24 C 0.3902(18) 0.3180(7) 0.4019(6) 0.065(3) Uani 0.3116 1 d D U P A 2
H8A_24 H 0.443284 0.294728 0.407834 0.078 Uiso 0.3116 1 calc R U P A 2
H8B_24 H 0.364662 0.316479 0.359431 0.078 Uiso 0.3116 1 calc R U P A 2
C9_24 C 0.4247(17) 0.3700(6) 0.4168(6) 0.074(3) Uani 0.3116 1 d D U P A 2
H9A_24 H 0.478490 0.377258 0.394553 0.089 Uiso 0.3116 1 calc R U P A 2
H9B_24 H 0.374725 0.393835 0.403618 0.089 Uiso 0.3116 1 calc R U P A 2
C10_24 C 0.4534(9) 0.3769(5) 0.4829(6) 0.062(2) Uani 0.3116 1 d D U P A 2
H10A_24 H 0.514647 0.360934 0.493152 0.075 Uiso 0.3116 1 calc R U P A 2
H10B_24 H 0.461356 0.412621 0.491116 0.075 Uiso 0.3116 1 calc R U P A 2
C11_24 C 0.1648(8) 0.4338(7) 0.5537(5) 0.063(2) Uani 0.3116 1 d D U P A 2
H11A_24 H 0.165657 0.466913 0.572306 0.075 Uiso 0.3116 1 calc DR U P A 2
H11B_24 H 0.157181 0.409136 0.585057 0.075 Uiso 0.3116 1 calc DR U P A 2
C12_24 C 0.0823(6) 0.4306(10) 0.5061(8) 0.069(2) Uani 0.3116 1 d D U P A 2
H12A_24 H 0.025296 0.441209 0.523159 0.083 Uiso 0.3116 1 calc R U P A 2
H12B_24 H 0.073598 0.395855 0.493025 0.083 Uiso 0.3116 1 calc R U P A 2
C13_24 C 0.0967(8) 0.4628(10) 0.4526(7) 0.072(2) Uani 0.3116 1 d D U P A 2
H13A_24 H 0.044901 0.457225 0.420836 0.086 Uiso 0.3116 1 calc R U P A 2
H13B_24 H 0.095455 0.497913 0.464428 0.086 Uiso 0.3116 1 calc R U P A 2
C14_24 C 0.1886(10) 0.4517(10) 0.4282(5) 0.072(2) Uani 0.3116 1 d D U P A 2
H14A_24 H 0.185543 0.418516 0.409811 0.086 Uiso 0.3116 1 calc R U P A 2
H14B_24 H 0.198765 0.476014 0.396865 0.086 Uiso 0.3116 1 calc R U P A 2
C15_24 C 0.2699(8) 0.4536(7) 0.4769(6) 0.064(2) Uani 0.3116 1 d D U P A 2
H15A_24 H 0.326076 0.440649 0.460824 0.077 Uiso 0.3116 1 calc R U P A 2
H15B_24 H 0.282092 0.488466 0.488349 0.077 Uiso 0.3116 1 calc R U P A 2


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
U1A Se1 2.9153(15) . ?
U1A Se3 2.9441(14) . ?
U1A N1_21 2.057(5) . ?
U1A N1_25 2.113(5) . ?
U1A N1_26 2.089(5) . ?
U1A N1_1 2.095(5) . ?
Se1 Se2 2.336(2) . ?
Se2 Se3 2.3381(18) . ?
U1B Se4 2.859(3) . ?
U1B Se5 2.857(3) . ?
U1B N1_1 2.095(5) . ?
U1B N1_22 2.058(5) . ?
U1B N1_23 2.089(5) . ?
U1B N1_24 2.114(5) . ?
Se4 Se5 2.300(6) . ?
P1_21 N1_21 1.561(4) . ?
P1_21 N2_21 1.658(3) . ?
P1_21 N3_21 1.662(3) . ?
P1_21 N4_21 1.664(3) . ?
N2_21 C1_21 1.460(3) . ?
N2_21 C5_21 1.461(3) . ?
N3_21 C6_21 1.463(3) . ?
N3_21 C10_21 1.462(3) . ?
N4_21 C11_21 1.466(3) . ?
N4_21 C15_21 1.466(3) . ?
C1_21 H1A_21 0.9900 . ?
C1_21 H1B_21 0.9900 . ?
C1_21 C2_21 1.525(2) . ?
C2_21 H2A_21 0.9900 . ?
C2_21 H2B_21 0.9900 . ?
C2_21 C3_21 1.525(2) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3B_21 0.9900 . ?
C3_21 C4_21 1.525(2) . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4B_21 0.9900 . ?
C4_21 C5_21 1.525(2) . ?
C5_21 H5A_21 0.9900 . ?
C5_21 H5B_21 0.9900 . ?
C6_21 H6A_21 0.9900 . ?
C6_21 H6B_21 0.9900 . ?
C6_21 C7_21 1.521(2) . ?
C7_21 H7A_21 0.9900 . ?
C7_21 H7B_21 0.9900 . ?
C7_21 C8_21 1.524(2) . ?
C8_21 H8A_21 0.9900 . ?
C8_21 H8B_21 0.9900 . ?
C8_21 C9_21 1.523(2) . ?
C9_21 H9A_21 0.9900 . ?
C9_21 H9B_21 0.9900 . ?
C9_21 C10_21 1.519(2) . ?
C10_21 H10A_21 0.9900 . ?
C10_21 H10B_21 0.9900 . ?
C11_21 H11A_21 0.9900 . ?
C11_21 H11B_21 0.9900 . ?
C11_21 C12_21 1.518(3) . ?
C12_21 H12A_21 0.9900 . ?
C12_21 H12B_21 0.9900 . ?
C12_21 C13_21 1.524(3) . ?
C13_21 H13A_21 0.9900 . ?
C13_21 H13B_21 0.9900 . ?
C13_21 C14_21 1.523(3) . ?
C14_21 H14A_21 0.9900 . ?
C14_21 H14B_21 0.9900 . ?
C14_21 C15_21 1.520(3) . ?
C15_21 H15A_21 0.9900 . ?
C15_21 H15B_21 0.9900 . ?
P1_25 N1_25 1.559(4) . ?
P1_25 N2_25 1.668(3) . ?
P1_25 N3_25 1.658(3) . ?
P1_25 N4_25 1.660(3) . ?
N2_25 C1_25 1.467(3) . ?
N2_25 C5_25 1.468(3) . ?
N3_25 C6_25 1.460(3) . ?
N3_25 C10_25 1.461(3) . ?
N4_25 C11_25 1.462(3) . ?
N4_25 C15_25 1.462(3) . ?
C1_25 H1A_25 0.9900 . ?
C1_25 H1B_25 0.9900 . ?
C1_25 C2_25 1.523(3) . ?
C2_25 H2A_25 0.9900 . ?
C2_25 H2B_25 0.9900 . ?
C2_25 C3_25 1.525(3) . ?
C3_25 H3A_25 0.9900 . ?
C3_25 H3B_25 0.9900 . ?
C3_25 C4_25 1.526(3) . ?
C4_25 H4A_25 0.9900 . ?
C4_25 H4B_25 0.9900 . ?
C4_25 C5_25 1.523(3) . ?
C5_25 H5A_25 0.9900 . ?
C5_25 H5B_25 0.9900 . ?
C6_25 H6A_25 0.9900 . ?
C6_25 H6B_25 0.9900 . ?
C6_25 C7_25 1.517(3) . ?
C7_25 H7A_25 0.9900 . ?
C7_25 H7B_25 0.9900 . ?
C7_25 C8_25 1.524(3) . ?
C8_25 H8A_25 0.9900 . ?
C8_25 H8B_25 0.9900 . ?
C8_25 C9_25 1.522(3) . ?
C9_25 H9A_25 0.9900 . ?
C9_25 H9B_25 0.9900 . ?
C9_25 C10_25 1.516(3) . ?
C10_25 H10A_25 0.9900 . ?
C10_25 H10B_25 0.9900 . ?
C11_25 H11A_25 0.9900 . ?
C11_25 H11B_25 0.9900 . ?
C11_25 C12_25 1.517(3) . ?
C12_25 H12A_25 0.9900 . ?
C12_25 H12B_25 0.9900 . ?
C12_25 C13_25 1.524(3) . ?
C13_25 H13A_25 0.9900 . ?
C13_25 H13B_25 0.9900 . ?
C13_25 C14_25 1.522(3) . ?
C14_25 H14A_25 0.9900 . ?
C14_25 H14B_25 0.9900 . ?
C14_25 C15_25 1.518(3) . ?
C15_25 H15A_25 0.9900 . ?
C15_25 H15B_25 0.9900 . ?
P1_26 N1_26 1.560(4) . ?
P1_26 N2_26 1.658(3) . ?
P1_26 N3_26 1.662(3) . ?
P1_26 N4_26 1.662(3) . ?
N2_26 C1_26 1.459(3) . ?
N2_26 C5_26 1.460(3) . ?
N3_26 C6_26 1.462(3) . ?
N3_26 C10_26 1.463(3) . ?
N4_26 C11_26 1.461(3) . ?
N4_26 C15_26 1.461(3) . ?
C1_26 H1A_26 0.9900 . ?
C1_26 H1B_26 0.9900 . ?
C1_26 C2_26 1.525(3) . ?
C2_26 H2A_26 0.9900 . ?
C2_26 H2B_26 0.9900 . ?
C2_26 C3_26 1.524(3) . ?
C3_26 H3A_26 0.9900 . ?
C3_26 H3B_26 0.9900 . ?
C3_26 C4_26 1.525(3) . ?
C4_26 H4A_26 0.9900 . ?
C4_26 H4B_26 0.9900 . ?
C4_26 C5_26 1.526(3) . ?
C5_26 H5A_26 0.9900 . ?
C5_26 H5B_26 0.9900 . ?
C6_26 H6A_26 0.9900 . ?
C6_26 H6B_26 0.9900 . ?
C6_26 C7_26 1.518(3) . ?
C7_26 H7A_26 0.9900 . ?
C7_26 H7B_26 0.9900 . ?
C7_26 C8_26 1.524(3) . ?
C8_26 H8A_26 0.9900 . ?
C8_26 H8B_26 0.9900 . ?
C8_26 C9_26 1.523(3) . ?
C9_26 H9A_26 0.9900 . ?
C9_26 H9B_26 0.9900 . ?
C9_26 C10_26 1.517(3) . ?
C10_26 H10A_26 0.9900 . ?
C10_26 H10B_26 0.9900 . ?
C11_26 H11A_26 0.9900 . ?
C11_26 H11B_26 0.9900 . ?
C11_26 C12_26 1.518(3) . ?
C12_26 H12A_26 0.9900 . ?
C12_26 H12B_26 0.9900 . ?
C12_26 C13_26 1.524(3) . ?
C13_26 H13A_26 0.9900 . ?
C13_26 H13B_26 0.9900 . ?
C13_26 C14_26 1.523(3) . ?
C14_26 H14A_26 0.9900 . ?
C14_26 H14B_26 0.9900 . ?
C14_26 C15_26 1.520(3) . ?
C15_26 H15A_26 0.9900 . ?
C15_26 H15B_26 0.9900 . ?
P1_1 N1_1 1.556(4) . ?
P1_1 N2_1 1.665(3) . ?
P1_1 N3_1 1.671(3) . ?
P1_1 N4_1 1.659(3) . ?
N2_1 C1_1 1.470(3) . ?
N2_1 C5_1 1.467(3) . ?
N3_1 C6_1 1.473(3) . ?
N3_1 C10_1 1.473(3) . ?
N4_1 C11_1 1.462(3) . ?
N4_1 C15_1 1.462(3) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.522(3) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.526(3) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.526(3) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C4_1 C5_1 1.523(3) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C6_1 C7_1 1.514(3) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C7_1 C8_1 1.524(3) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C8_1 C9_1 1.524(3) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C9_1 C10_1 1.514(3) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C11_1 C12_1 1.520(2) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C12_1 C13_1 1.524(2) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C13_1 C14_1 1.523(2) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C14_1 C15_1 1.521(2) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
P1_22 N1_22 1.559(4) . ?
P1_22 N2_22 1.662(3) . ?
P1_22 N3_22 1.661(3) . ?
P1_22 N4_22 1.663(3) . ?
N2_22 C1_22 1.463(3) . ?
N2_22 C5_22 1.464(3) . ?
N3_22 C6_22 1.463(3) . ?
N3_22 C10_22 1.462(3) . ?
N4_22 C11_22 1.465(3) . ?
N4_22 C15_22 1.466(3) . ?
C1_22 H1A_22 0.9900 . ?
C1_22 H1B_22 0.9900 . ?
C1_22 C2_22 1.524(3) . ?
C2_22 H2A_22 0.9900 . ?
C2_22 H2B_22 0.9900 . ?
C2_22 C3_22 1.525(3) . ?
C3_22 H3A_22 0.9900 . ?
C3_22 H3B_22 0.9900 . ?
C3_22 C4_22 1.525(3) . ?
C4_22 H4A_22 0.9900 . ?
C4_22 H4B_22 0.9900 . ?
C4_22 C5_22 1.525(3) . ?
C5_22 H5A_22 0.9900 . ?
C5_22 H5B_22 0.9900 . ?
C6_22 H6A_22 0.9900 . ?
C6_22 H6B_22 0.9900 . ?
C6_22 C7_22 1.518(3) . ?
C7_22 H7A_22 0.9900 . ?
C7_22 H7B_22 0.9900 . ?
C7_22 C8_22 1.524(3) . ?
C8_22 H8A_22 0.9900 . ?
C8_22 H8B_22 0.9900 . ?
C8_22 C9_22 1.523(3) . ?
C9_22 H9A_22 0.9900 . ?
C9_22 H9B_22 0.9900 . ?
C9_22 C10_22 1.516(3) . ?
C10_22 H10A_22 0.9900 . ?
C10_22 H10B_22 0.9900 . ?
C11_22 H11A_22 0.9900 . ?
C11_22 H11B_22 0.9900 . ?
C11_22 C12_22 1.518(3) . ?
C12_22 H12A_22 0.9900 . ?
C12_22 H12B_22 0.9900 . ?
C12_22 C13_22 1.524(3) . ?
C13_22 H13A_22 0.9900 . ?
C13_22 H13B_22 0.9900 . ?
C13_22 C14_22 1.523(3) . ?
C14_22 H14A_22 0.9900 . ?
C14_22 H14B_22 0.9900 . ?
C14_22 C15_22 1.520(3) . ?
C15_22 H15A_22 0.9900 . ?
C15_22 H15B_22 0.9900 . ?
P1_23 N1_23 1.559(4) . ?
P1_23 N2_23 1.662(3) . ?
P1_23 N3_23 1.658(3) . ?
P1_23 N4_23 1.665(3) . ?
N2_23 C1_23 1.463(3) . ?
N2_23 C5_23 1.463(3) . ?
N3_23 C6_23 1.460(3) . ?
N3_23 C10_23 1.460(3) . ?
N4_23 C11_23 1.466(3) . ?
N4_23 C15_23 1.466(3) . ?
C1_23 H1A_23 0.9900 . ?
C1_23 H1B_23 0.9900 . ?
C1_23 C2_23 1.524(3) . ?
C2_23 H2A_23 0.9900 . ?
C2_23 H2B_23 0.9900 . ?
C2_23 C3_23 1.525(3) . ?
C3_23 H3A_23 0.9900 . ?
C3_23 H3B_23 0.9900 . ?
C3_23 C4_23 1.525(3) . ?
C4_23 H4A_23 0.9900 . ?
C4_23 H4B_23 0.9900 . ?
C4_23 C5_23 1.525(3) . ?
C5_23 H5A_23 0.9900 . ?
C5_23 H5B_23 0.9900 . ?
C6_23 H6A_23 0.9900 . ?
C6_23 H6B_23 0.9900 . ?
C6_23 C7_23 1.517(3) . ?
C7_23 H7A_23 0.9900 . ?
C7_23 H7B_23 0.9900 . ?
C7_23 C8_23 1.524(3) . ?
C8_23 H8A_23 0.9900 . ?
C8_23 H8B_23 0.9900 . ?
C8_23 C9_23 1.523(3) . ?
C9_23 H9A_23 0.9900 . ?
C9_23 H9B_23 0.9900 . ?
C9_23 C10_23 1.516(3) . ?
C10_23 H10A_23 0.9900 . ?
C10_23 H10B_23 0.9900 . ?
C11_23 H11A_23 0.9900 . ?
C11_23 H11B_23 0.9900 . ?
C11_23 C12_23 1.518(3) . ?
C12_23 H12A_23 0.9900 . ?
C12_23 H12B_23 0.9900 . ?
C12_23 C13_23 1.524(3) . ?
C13_23 H13A_23 0.9900 . ?
C13_23 H13B_23 0.9900 . ?
C13_23 C14_23 1.523(3) . ?
C14_23 H14A_23 0.9900 . ?
C14_23 H14B_23 0.9900 . ?
C14_23 C15_23 1.519(3) . ?
C15_23 H15A_23 0.9900 . ?
C15_23 H15B_23 0.9900 . ?
P1_24 N1_24 1.559(4) . ?
P1_24 N2_24 1.665(3) . ?
P1_24 N3_24 1.662(3) . ?
P1_24 N4_24 1.661(3) . ?
N2_24 C1_24 1.466(3) . ?
N2_24 C5_24 1.465(3) . ?
N3_24 C6_24 1.465(3) . ?
N3_24 C10_24 1.465(3) . ?
N4_24 C11_24 1.463(3) . ?
N4_24 C15_24 1.464(3) . ?
C1_24 H1A_24 0.9900 . ?
C1_24 H1B_24 0.9900 . ?
C1_24 C2_24 1.523(3) . ?
C2_24 H2A_24 0.9900 . ?
C2_24 H2B_24 0.9900 . ?
C2_24 C3_24 1.525(3) . ?
C3_24 H3A_24 0.9900 . ?
C3_24 H3B_24 0.9900 . ?
C3_24 C4_24 1.525(3) . ?
C4_24 H4A_24 0.9900 . ?
C4_24 H4B_24 0.9900 . ?
C4_24 C5_24 1.524(3) . ?
C5_24 H5A_24 0.9900 . ?
C5_24 H5B_24 0.9900 . ?
C6_24 H6A_24 0.9900 . ?
C6_24 H6B_24 0.9900 . ?
C6_24 C7_24 1.517(3) . ?
C7_24 H7A_24 0.9900 . ?
C7_24 H7B_24 0.9900 . ?
C7_24 C8_24 1.524(3) . ?
C8_24 H8A_24 0.9900 . ?
C8_24 H8B_24 0.9900 . ?
C8_24 C9_24 1.522(3) . ?
C9_24 H9A_24 0.9900 . ?
C9_24 H9B_24 0.9900 . ?
C9_24 C10_24 1.517(3) . ?
C10_24 H10A_24 0.9900 . ?
C10_24 H10B_24 0.9900 . ?
C11_24 H11A_24 0.9900 . ?
C11_24 H11B_24 0.9900 . ?
C11_24 C12_24 1.518(3) . ?
C12_24 H12A_24 0.9900 . ?
C12_24 H12B_24 0.9900 . ?
C12_24 C13_24 1.524(3) . ?
C13_24 H13A_24 0.9900 . ?
C13_24 H13B_24 0.9900 . ?
C13_24 C14_24 1.522(3) . ?
C14_24 H14A_24 0.9900 . ?
C14_24 H14B_24 0.9900 . ?
C14_24 C15_24 1.520(3) . ?
C15_24 H15A_24 0.9900 . ?
C15_24 H15B_24 0.9900 . ?

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
Se1 U1A Se3 79.48(5) . . ?
N1_21 U1A Se1 84.9(2) . . ?
N1_21 U1A Se3 82.0(2) . . ?
N1_21 U1A N1_25 95.6(3) . . ?
N1_21 U1A N1_26 161.5(3) . . ?
N1_21 U1A N1_1 97.6(3) . . ?
N1_25 U1A Se1 168.4(2) . . ?
N1_25 U1A Se3 89.1(2) . . ?
N1_26 U1A Se1 82.5(2) . . ?
N1_26 U1A Se3 82.4(2) . . ?
N1_26 U1A N1_25 94.1(2) . . ?
N1_26 U1A N1_1 97.4(3) . . ?
N1_1 U1A Se1 97.11(15) . . ?
N1_1 U1A Se3 176.58(15) . . ?
N1_1 U1A N1_25 94.3(3) . . ?
Se2 Se1 U1A 81.97(6) . . ?
Se1 Se2 Se3 106.55(9) . . ?
Se2 Se3 U1A 81.30(5) . . ?
Se5 U1B Se4 47.47(12) . . ?
N1_1 U1B Se4 84.09(18) . . ?
N1_1 U1B Se5 131.53(18) . . ?
N1_1 U1B N1_24 97.1(4) . . ?
N1_22 U1B Se4 84.3(4) . . ?
N1_22 U1B Se5 83.8(4) . . ?
N1_22 U1B N1_1 90.7(4) . . ?
N1_22 U1B N1_23 168.9(5) . . ?
N1_22 U1B N1_24 90.4(5) . . ?
N1_23 U1B Se4 84.7(4) . . ?
N1_23 U1B Se5 87.7(3) . . ?
N1_23 U1B N1_1 89.4(4) . . ?
N1_23 U1B N1_24 100.7(5) . . ?
N1_24 U1B Se4 174.5(4) . . ?
N1_24 U1B Se5 130.9(4) . . ?
Se5 Se4 U1B 66.21(7) . . ?
Se4 Se5 U1B 66.32(7) . . ?
N1_21 P1_21 N2_21 117.9(2) . . ?
N1_21 P1_21 N3_21 112.0(2) . . ?
N1_21 P1_21 N4_21 111.1(2) . . ?
N2_21 P1_21 N3_21 102.9(2) . . ?
N2_21 P1_21 N4_21 103.3(2) . . ?
N3_21 P1_21 N4_21 108.9(2) . . ?
P1_21 N1_21 U1A 165.6(4) . . ?
C1_21 N2_21 P1_21 119.1(3) . . ?
C1_21 N2_21 C5_21 114.2(4) . . ?
C5_21 N2_21 P1_21 118.8(3) . . ?
C6_21 N3_21 P1_21 118.4(3) . . ?
C10_21 N3_21 P1_21 123.0(3) . . ?
C10_21 N3_21 C6_21 117.4(4) . . ?
C11_21 N4_21 P1_21 119.4(3) . . ?
C15_21 N4_21 P1_21 122.8(3) . . ?
C15_21 N4_21 C11_21 115.7(4) . . ?
N2_21 C1_21 H1A_21 109.7 . . ?
N2_21 C1_21 H1B_21 109.7 . . ?
N2_21 C1_21 C2_21 110.0(4) . . ?
H1A_21 C1_21 H1B_21 108.2 . . ?
C2_21 C1_21 H1A_21 109.7 . . ?
C2_21 C1_21 H1B_21 109.7 . . ?
C1_21 C2_21 H2A_21 109.7 . . ?
C1_21 C2_21 H2B_21 109.7 . . ?
H2A_21 C2_21 H2B_21 108.2 . . ?
C3_21 C2_21 C1_21 109.9(5) . . ?
C3_21 C2_21 H2A_21 109.7 . . ?
C3_21 C2_21 H2B_21 109.7 . . ?
C2_21 C3_21 H3A_21 109.5 . . ?
C2_21 C3_21 H3B_21 109.5 . . ?
H3A_21 C3_21 H3B_21 108.1 . . ?
C4_21 C3_21 C2_21 110.7(5) . . ?
C4_21 C3_21 H3A_21 109.5 . . ?
C4_21 C3_21 H3B_21 109.5 . . ?
C3_21 C4_21 H4A_21 109.6 . . ?
C3_21 C4_21 H4B_21 109.6 . . ?
C3_21 C4_21 C5_21 110.5(5) . . ?
H4A_21 C4_21 H4B_21 108.1 . . ?
C5_21 C4_21 H4A_21 109.6 . . ?
C5_21 C4_21 H4B_21 109.6 . . ?
N2_21 C5_21 C4_21 110.2(4) . . ?
N2_21 C5_21 H5A_21 109.6 . . ?
N2_21 C5_21 H5B_21 109.6 . . ?
C4_21 C5_21 H5A_21 109.6 . . ?
C4_21 C5_21 H5B_21 109.6 . . ?
H5A_21 C5_21 H5B_21 108.1 . . ?
N3_21 C6_21 H6A_21 108.9 . . ?
N3_21 C6_21 H6B_21 108.9 . . ?
N3_21 C6_21 C7_21 113.5(4) . . ?
H6A_21 C6_21 H6B_21 107.7 . . ?
C7_21 C6_21 H6A_21 108.9 . . ?
C7_21 C6_21 H6B_21 108.9 . . ?
C6_21 C7_21 H7A_21 109.4 . . ?
C6_21 C7_21 H7B_21 109.4 . . ?
C6_21 C7_21 C8_21 111.2(5) . . ?
H7A_21 C7_21 H7B_21 108.0 . . ?
C8_21 C7_21 H7A_21 109.4 . . ?
C8_21 C7_21 H7B_21 109.4 . . ?
C7_21 C8_21 H8A_21 109.3 . . ?
C7_21 C8_21 H8B_21 109.3 . . ?
H8A_21 C8_21 H8B_21 107.9 . . ?
C9_21 C8_21 C7_21 111.8(5) . . ?
C9_21 C8_21 H8A_21 109.3 . . ?
C9_21 C8_21 H8B_21 109.3 . . ?
C8_21 C9_21 H9A_21 109.2 . . ?
C8_21 C9_21 H9B_21 109.2 . . ?
H9A_21 C9_21 H9B_21 107.9 . . ?
C10_21 C9_21 C8_21 112.1(5) . . ?
C10_21 C9_21 H9A_21 109.2 . . ?
C10_21 C9_21 H9B_21 109.2 . . ?
N3_21 C10_21 C9_21 114.6(4) . . ?
N3_21 C10_21 H10A_21 108.6 . . ?
N3_21 C10_21 H10B_21 108.6 . . ?
C9_21 C10_21 H10A_21 108.6 . . ?
C9_21 C10_21 H10B_21 108.6 . . ?
H10A_21 C10_21 H10B_21 107.6 . . ?
N4_21 C11_21 H11A_21 109.1 . . ?
N4_21 C11_21 H11B_21 109.1 . . ?
N4_21 C11_21 C12_21 112.7(4) . . ?
H11A_21 C11_21 H11B_21 107.8 . . ?
C12_21 C11_21 H11A_21 109.1 . . ?
C12_21 C11_21 H11B_21 109.1 . . ?
C11_21 C12_21 H12A_21 109.4 . . ?
C11_21 C12_21 H12B_21 109.4 . . ?
C11_21 C12_21 C13_21 111.3(5) . . ?
H12A_21 C12_21 H12B_21 108.0 . . ?
C13_21 C12_21 H12A_21 109.4 . . ?
C13_21 C12_21 H12B_21 109.4 . . ?
C12_21 C13_21 H13A_21 109.2 . . ?
C12_21 C13_21 H13B_21 109.2 . . ?
H13A_21 C13_21 H13B_21 107.9 . . ?
C14_21 C13_21 C12_21 111.9(5) . . ?
C14_21 C13_21 H13A_21 109.2 . . ?
C14_21 C13_21 H13B_21 109.2 . . ?
C13_21 C14_21 H14A_21 109.3 . . ?
C13_21 C14_21 H14B_21 109.3 . . ?
H14A_21 C14_21 H14B_21 108.0 . . ?
C15_21 C14_21 C13_21 111.6(5) . . ?
C15_21 C14_21 H14A_21 109.3 . . ?
C15_21 C14_21 H14B_21 109.3 . . ?
N4_21 C15_21 C14_21 113.2(4) . . ?
N4_21 C15_21 H15A_21 108.9 . . ?
N4_21 C15_21 H15B_21 108.9 . . ?
C14_21 C15_21 H15A_21 108.9 . . ?
C14_21 C15_21 H15B_21 108.9 . . ?
H15A_21 C15_21 H15B_21 107.8 . . ?
N1_25 P1_25 N2_25 117.3(2) . . ?
N1_25 P1_25 N3_25 112.4(2) . . ?
N1_25 P1_25 N4_25 111.4(2) . . ?
N3_25 P1_25 N2_25 102.7(2) . . ?
N3_25 P1_25 N4_25 109.2(2) . . ?
N4_25 P1_25 N2_25 103.1(2) . . ?
P1_25 N1_25 U1A 165.2(4) . . ?
C1_25 N2_25 P1_25 117.6(3) . . ?
C1_25 N2_25 C5_25 113.3(4) . . ?
C5_25 N2_25 P1_25 117.3(3) . . ?
C6_25 N3_25 P1_25 118.9(3) . . ?
C6_25 N3_25 C10_25 117.8(4) . . ?
C10_25 N3_25 P1_25 123.2(3) . . ?
C11_25 N4_25 P1_25 120.1(3) . . ?
C15_25 N4_25 P1_25 123.6(3) . . ?
C15_25 N4_25 C11_25 116.4(4) . . ?
N2_25 C1_25 H1A_25 109.7 . . ?
N2_25 C1_25 H1B_25 109.7 . . ?
N2_25 C1_25 C2_25 109.9(4) . . ?
H1A_25 C1_25 H1B_25 108.2 . . ?
C2_25 C1_25 H1A_25 109.7 . . ?
C2_25 C1_25 H1B_25 109.7 . . ?
C1_25 C2_25 H2A_25 109.7 . . ?
C1_25 C2_25 H2B_25 109.7 . . ?
C1_25 C2_25 C3_25 110.0(5) . . ?
H2A_25 C2_25 H2B_25 108.2 . . ?
C3_25 C2_25 H2A_25 109.7 . . ?
C3_25 C2_25 H2B_25 109.7 . . ?
C2_25 C3_25 H3A_25 109.6 . . ?
C2_25 C3_25 H3B_25 109.6 . . ?
C2_25 C3_25 C4_25 110.5(5) . . ?
H3A_25 C3_25 H3B_25 108.1 . . ?
C4_25 C3_25 H3A_25 109.6 . . ?
C4_25 C3_25 H3B_25 109.6 . . ?
C3_25 C4_25 H4A_25 109.6 . . ?
C3_25 C4_25 H4B_25 109.6 . . ?
H4A_25 C4_25 H4B_25 108.1 . . ?
C5_25 C4_25 C3_25 110.5(5) . . ?
C5_25 C4_25 H4A_25 109.6 . . ?
C5_25 C4_25 H4B_25 109.6 . . ?
N2_25 C5_25 C4_25 110.1(4) . . ?
N2_25 C5_25 H5A_25 109.6 . . ?
N2_25 C5_25 H5B_25 109.6 . . ?
C4_25 C5_25 H5A_25 109.6 . . ?
C4_25 C5_25 H5B_25 109.6 . . ?
H5A_25 C5_25 H5B_25 108.1 . . ?
N3_25 C6_25 H6A_25 108.7 . . ?
N3_25 C6_25 H6B_25 108.7 . . ?
N3_25 C6_25 C7_25 114.1(4) . . ?
H6A_25 C6_25 H6B_25 107.6 . . ?
C7_25 C6_25 H6A_25 108.7 . . ?
C7_25 C6_25 H6B_25 108.7 . . ?
C6_25 C7_25 H7A_25 109.3 . . ?
C6_25 C7_25 H7B_25 109.3 . . ?
C6_25 C7_25 C8_25 111.5(5) . . ?
H7A_25 C7_25 H7B_25 108.0 . . ?
C8_25 C7_25 H7A_25 109.3 . . ?
C8_25 C7_25 H7B_25 109.3 . . ?
C7_25 C8_25 H8A_25 109.3 . . ?
C7_25 C8_25 H8B_25 109.3 . . ?
H8A_25 C8_25 H8B_25 107.9 . . ?
C9_25 C8_25 C7_25 111.8(5) . . ?
C9_25 C8_25 H8A_25 109.3 . . ?
C9_25 C8_25 H8B_25 109.3 . . ?
C8_25 C9_25 H9A_25 109.1 . . ?
C8_25 C9_25 H9B_25 109.1 . . ?
H9A_25 C9_25 H9B_25 107.9 . . ?
C10_25 C9_25 C8_25 112.3(5) . . ?
C10_25 C9_25 H9A_25 109.1 . . ?
C10_25 C9_25 H9B_25 109.1 . . ?
N3_25 C10_25 C9_25 114.9(4) . . ?
N3_25 C10_25 H10A_25 108.5 . . ?
N3_25 C10_25 H10B_25 108.5 . . ?
C9_25 C10_25 H10A_25 108.5 . . ?
C9_25 C10_25 H10B_25 108.5 . . ?
H10A_25 C10_25 H10B_25 107.5 . . ?
N4_25 C11_25 H11A_25 109.0 . . ?
N4_25 C11_25 H11B_25 109.0 . . ?
N4_25 C11_25 C12_25 112.9(4) . . ?
H11A_25 C11_25 H11B_25 107.8 . . ?
C12_25 C11_25 H11A_25 109.0 . . ?
C12_25 C11_25 H11B_25 109.0 . . ?
C11_25 C12_25 H12A_25 109.4 . . ?
C11_25 C12_25 H12B_25 109.4 . . ?
C11_25 C12_25 C13_25 111.3(5) . . ?
H12A_25 C12_25 H12B_25 108.0 . . ?
C13_25 C12_25 H12A_25 109.4 . . ?
C13_25 C12_25 H12B_25 109.4 . . ?
C12_25 C13_25 H13A_25 109.2 . . ?
C12_25 C13_25 H13B_25 109.2 . . ?
H13A_25 C13_25 H13B_25 107.9 . . ?
C14_25 C13_25 C12_25 111.9(5) . . ?
C14_25 C13_25 H13A_25 109.2 . . ?
C14_25 C13_25 H13B_25 109.2 . . ?
C13_25 C14_25 H14A_25 109.3 . . ?
C13_25 C14_25 H14B_25 109.3 . . ?
H14A_25 C14_25 H14B_25 107.9 . . ?
C15_25 C14_25 C13_25 111.8(5) . . ?
C15_25 C14_25 H14A_25 109.3 . . ?
C15_25 C14_25 H14B_25 109.3 . . ?
N4_25 C15_25 C14_25 113.6(4) . . ?
N4_25 C15_25 H15A_25 108.8 . . ?
N4_25 C15_25 H15B_25 108.8 . . ?
C14_25 C15_25 H15A_25 108.8 . . ?
C14_25 C15_25 H15B_25 108.8 . . ?
H15A_25 C15_25 H15B_25 107.7 . . ?
N1_26 P1_26 N2_26 117.9(2) . . ?
N1_26 P1_26 N3_26 112.1(2) . . ?
N1_26 P1_26 N4_26 111.1(2) . . ?
N2_26 P1_26 N3_26 102.9(2) . . ?
N2_26 P1_26 N4_26 103.2(2) . . ?
N4_26 P1_26 N3_26 108.8(2) . . ?
P1_26 N1_26 U1A 161.7(4) . . ?
C1_26 N2_26 P1_26 119.3(3) . . ?
C1_26 N2_26 C5_26 114.4(4) . . ?
C5_26 N2_26 P1_26 119.1(3) . . ?
C6_26 N3_26 P1_26 118.5(3) . . ?
C6_26 N3_26 C10_26 117.4(4) . . ?
C10_26 N3_26 P1_26 122.7(3) . . ?
C11_26 N4_26 P1_26 120.1(3) . . ?
C11_26 N4_26 C15_26 116.6(4) . . ?
C15_26 N4_26 P1_26 123.4(3) . . ?
N2_26 C1_26 H1A_26 109.7 . . ?
N2_26 C1_26 H1B_26 109.7 . . ?
N2_26 C1_26 C2_26 110.0(4) . . ?
H1A_26 C1_26 H1B_26 108.2 . . ?
C2_26 C1_26 H1A_26 109.7 . . ?
C2_26 C1_26 H1B_26 109.7 . . ?
C1_26 C2_26 H2A_26 109.7 . . ?
C1_26 C2_26 H2B_26 109.7 . . ?
H2A_26 C2_26 H2B_26 108.2 . . ?
C3_26 C2_26 C1_26 110.0(5) . . ?
C3_26 C2_26 H2A_26 109.7 . . ?
C3_26 C2_26 H2B_26 109.7 . . ?
C2_26 C3_26 H3A_26 109.5 . . ?
C2_26 C3_26 H3B_26 109.5 . . ?
C2_26 C3_26 C4_26 110.7(5) . . ?
H3A_26 C3_26 H3B_26 108.1 . . ?
C4_26 C3_26 H3A_26 109.5 . . ?
C4_26 C3_26 H3B_26 109.5 . . ?
C3_26 C4_26 H4A_26 109.6 . . ?
C3_26 C4_26 H4B_26 109.6 . . ?
C3_26 C4_26 C5_26 110.4(5) . . ?
H4A_26 C4_26 H4B_26 108.1 . . ?
C5_26 C4_26 H4A_26 109.6 . . ?
C5_26 C4_26 H4B_26 109.6 . . ?
N2_26 C5_26 C4_26 110.2(4) . . ?
N2_26 C5_26 H5A_26 109.6 . . ?
N2_26 C5_26 H5B_26 109.6 . . ?
C4_26 C5_26 H5A_26 109.6 . . ?
C4_26 C5_26 H5B_26 109.6 . . ?
H5A_26 C5_26 H5B_26 108.1 . . ?
N3_26 C6_26 H6A_26 108.8 . . ?
N3_26 C6_26 H6B_26 108.8 . . ?
N3_26 C6_26 C7_26 113.8(4) . . ?
H6A_26 C6_26 H6B_26 107.7 . . ?
C7_26 C6_26 H6A_26 108.8 . . ?
C7_26 C6_26 H6B_26 108.8 . . ?
C6_26 C7_26 H7A_26 109.4 . . ?
C6_26 C7_26 H7B_26 109.4 . . ?
C6_26 C7_26 C8_26 111.4(5) . . ?
H7A_26 C7_26 H7B_26 108.0 . . ?
C8_26 C7_26 H7A_26 109.4 . . ?
C8_26 C7_26 H7B_26 109.4 . . ?
C7_26 C8_26 H8A_26 109.3 . . ?
C7_26 C8_26 H8B_26 109.3 . . ?
H8A_26 C8_26 H8B_26 107.9 . . ?
C9_26 C8_26 C7_26 111.7(5) . . ?
C9_26 C8_26 H8A_26 109.3 . . ?
C9_26 C8_26 H8B_26 109.3 . . ?
C8_26 C9_26 H9A_26 109.2 . . ?
C8_26 C9_26 H9B_26 109.2 . . ?
H9A_26 C9_26 H9B_26 107.9 . . ?
C10_26 C9_26 C8_26 112.2(5) . . ?
C10_26 C9_26 H9A_26 109.2 . . ?
C10_26 C9_26 H9B_26 109.2 . . ?
N3_26 C10_26 C9_26 114.6(4) . . ?
N3_26 C10_26 H10A_26 108.6 . . ?
N3_26 C10_26 H10B_26 108.6 . . ?
C9_26 C10_26 H10A_26 108.6 . . ?
C9_26 C10_26 H10B_26 108.6 . . ?
H10A_26 C10_26 H10B_26 107.6 . . ?
N4_26 C11_26 H11A_26 109.0 . . ?
N4_26 C11_26 H11B_26 109.0 . . ?
N4_26 C11_26 C12_26 113.0(4) . . ?
H11A_26 C11_26 H11B_26 107.8 . . ?
C12_26 C11_26 H11A_26 109.0 . . ?
C12_26 C11_26 H11B_26 109.0 . . ?
C11_26 C12_26 H12A_26 109.4 . . ?
C11_26 C12_26 H12B_26 109.4 . . ?
C11_26 C12_26 C13_26 111.3(5) . . ?
H12A_26 C12_26 H12B_26 108.0 . . ?
C13_26 C12_26 H12A_26 109.4 . . ?
C13_26 C12_26 H12B_26 109.4 . . ?
C12_26 C13_26 H13A_26 109.2 . . ?
C12_26 C13_26 H13B_26 109.2 . . ?
H13A_26 C13_26 H13B_26 107.9 . . ?
C14_26 C13_26 C12_26 111.9(5) . . ?
C14_26 C13_26 H13A_26 109.2 . . ?
C14_26 C13_26 H13B_26 109.2 . . ?
C13_26 C14_26 H14A_26 109.3 . . ?
C13_26 C14_26 H14B_26 109.3 . . ?
H14A_26 C14_26 H14B_26 108.0 . . ?
C15_26 C14_26 C13_26 111.6(5) . . ?
C15_26 C14_26 H14A_26 109.3 . . ?
C15_26 C14_26 H14B_26 109.3 . . ?
N4_26 C15_26 C14_26 113.5(4) . . ?
N4_26 C15_26 H15A_26 108.9 . . ?
N4_26 C15_26 H15B_26 108.9 . . ?
C14_26 C15_26 H15A_26 108.9 . . ?
C14_26 C15_26 H15B_26 108.9 . . ?
H15A_26 C15_26 H15B_26 107.7 . . ?
N1_1 P1_1 N2_1 117.8(2) . . ?
N1_1 P1_1 N3_1 112.1(2) . . ?
N1_1 P1_1 N4_1 111.7(2) . . ?
N2_1 P1_1 N3_1 102.6(2) . . ?
N4_1 P1_1 N2_1 103.23(19) . . ?
N4_1 P1_1 N3_1 108.6(2) . . ?
P1_1 N1_1 U1A 164.4(3) . . ?
P1_1 N1_1 U1B 164.4(3) . . ?
C1_1 N2_1 P1_1 117.4(3) . . ?
C5_1 N2_1 P1_1 117.6(3) . . ?
C5_1 N2_1 C1_1 113.0(4) . . ?
C6_1 N3_1 P1_1 116.5(3) . . ?
C6_1 N3_1 C10_1 115.8(4) . . ?
C10_1 N3_1 P1_1 120.8(3) . . ?
C11_1 N4_1 P1_1 120.1(3) . . ?
C11_1 N4_1 C15_1 116.3(4) . . ?
C15_1 N4_1 P1_1 123.6(3) . . ?
N2_1 C1_1 H1A_1 109.7 . . ?
N2_1 C1_1 H1B_1 109.7 . . ?
N2_1 C1_1 C2_1 109.9(4) . . ?
H1A_1 C1_1 H1B_1 108.2 . . ?
C2_1 C1_1 H1A_1 109.7 . . ?
C2_1 C1_1 H1B_1 109.7 . . ?
C1_1 C2_1 H2A_1 109.7 . . ?
C1_1 C2_1 H2B_1 109.7 . . ?
C1_1 C2_1 C3_1 110.0(5) . . ?
H2A_1 C2_1 H2B_1 108.2 . . ?
C3_1 C2_1 H2A_1 109.7 . . ?
C3_1 C2_1 H2B_1 109.7 . . ?
C2_1 C3_1 H3A_1 109.6 . . ?
C2_1 C3_1 H3B_1 109.6 . . ?
H3A_1 C3_1 H3B_1 108.1 . . ?
C4_1 C3_1 C2_1 110.4(5) . . ?
C4_1 C3_1 H3A_1 109.6 . . ?
C4_1 C3_1 H3B_1 109.6 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 108.1 . . ?
C5_1 C4_1 C3_1 110.5(5) . . ?
C5_1 C4_1 H4A_1 109.5 . . ?
C5_1 C4_1 H4B_1 109.5 . . ?
N2_1 C5_1 C4_1 110.2(4) . . ?
N2_1 C5_1 H5A_1 109.6 . . ?
N2_1 C5_1 H5B_1 109.6 . . ?
C4_1 C5_1 H5A_1 109.6 . . ?
C4_1 C5_1 H5B_1 109.6 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
N3_1 C6_1 H6A_1 108.8 . . ?
N3_1 C6_1 H6B_1 108.8 . . ?
N3_1 C6_1 C7_1 113.8(4) . . ?
H6A_1 C6_1 H6B_1 107.7 . . ?
C7_1 C6_1 H6A_1 108.8 . . ?
C7_1 C6_1 H6B_1 108.8 . . ?
C6_1 C7_1 H7A_1 109.3 . . ?
C6_1 C7_1 H7B_1 109.3 . . ?
C6_1 C7_1 C8_1 111.6(5) . . ?
H7A_1 C7_1 H7B_1 108.0 . . ?
C8_1 C7_1 H7A_1 109.3 . . ?
C8_1 C7_1 H7B_1 109.3 . . ?
C7_1 C8_1 H8A_1 109.3 . . ?
C7_1 C8_1 H8B_1 109.3 . . ?
H8A_1 C8_1 H8B_1 108.0 . . ?
C9_1 C8_1 C7_1 111.5(5) . . ?
C9_1 C8_1 H8A_1 109.3 . . ?
C9_1 C8_1 H8B_1 109.3 . . ?
C8_1 C9_1 H9A_1 109.1 . . ?
C8_1 C9_1 H9B_1 109.1 . . ?
H9A_1 C9_1 H9B_1 107.9 . . ?
C10_1 C9_1 C8_1 112.3(5) . . ?
C10_1 C9_1 H9A_1 109.1 . . ?
C10_1 C9_1 H9B_1 109.1 . . ?
N3_1 C10_1 C9_1 114.5(4) . . ?
N3_1 C10_1 H10A_1 108.6 . . ?
N3_1 C10_1 H10B_1 108.6 . . ?
C9_1 C10_1 H10A_1 108.6 . . ?
C9_1 C10_1 H10B_1 108.6 . . ?
H10A_1 C10_1 H10B_1 107.6 . . ?
N4_1 C11_1 H11A_1 109.1 . . ?
N4_1 C11_1 H11B_1 109.1 . . ?
N4_1 C11_1 C12_1 112.7(4) . . ?
H11A_1 C11_1 H11B_1 107.8 . . ?
C12_1 C11_1 H11A_1 109.1 . . ?
C12_1 C11_1 H11B_1 109.1 . . ?
C11_1 C12_1 H12A_1 109.4 . . ?
C11_1 C12_1 H12B_1 109.4 . . ?
C11_1 C12_1 C13_1 111.2(5) . . ?
H12A_1 C12_1 H12B_1 108.0 . . ?
C13_1 C12_1 H12A_1 109.4 . . ?
C13_1 C12_1 H12B_1 109.4 . . ?
C12_1 C13_1 H13A_1 109.3 . . ?
C12_1 C13_1 H13B_1 109.3 . . ?
H13A_1 C13_1 H13B_1 107.9 . . ?
C14_1 C13_1 C12_1 111.8(5) . . ?
C14_1 C13_1 H13A_1 109.3 . . ?
C14_1 C13_1 H13B_1 109.3 . . ?
C13_1 C14_1 H14A_1 109.3 . . ?
C13_1 C14_1 H14B_1 109.3 . . ?
H14A_1 C14_1 H14B_1 108.0 . . ?
C15_1 C14_1 C13_1 111.5(5) . . ?
C15_1 C14_1 H14A_1 109.3 . . ?
C15_1 C14_1 H14B_1 109.3 . . ?
N4_1 C15_1 C14_1 113.3(4) . . ?
N4_1 C15_1 H15A_1 108.9 . . ?
N4_1 C15_1 H15B_1 108.9 . . ?
C14_1 C15_1 H15A_1 108.9 . . ?
C14_1 C15_1 H15B_1 108.9 . . ?
H15A_1 C15_1 H15B_1 107.7 . . ?
N1_22 P1_22 N2_22 117.7(3) . . ?
N1_22 P1_22 N3_22 112.2(2) . . ?
N1_22 P1_22 N4_22 111.2(2) . . ?
N2_22 P1_22 N4_22 103.1(2) . . ?
N3_22 P1_22 N2_22 102.9(2) . . ?
N3_22 P1_22 N4_22 108.9(2) . . ?
P1_22 N1_22 U1B 154.9(6) . . ?
C1_22 N2_22 P1_22 118.4(3) . . ?
C1_22 N2_22 C5_22 113.8(4) . . ?
C5_22 N2_22 P1_22 118.2(3) . . ?
C6_22 N3_22 P1_22 118.4(3) . . ?
C10_22 N3_22 P1_22 123.0(3) . . ?
C10_22 N3_22 C6_22 117.4(4) . . ?
C11_22 N4_22 P1_22 119.5(3) . . ?
C11_22 N4_22 C15_22 115.8(4) . . ?
C15_22 N4_22 P1_22 122.8(3) . . ?
N2_22 C1_22 H1A_22 109.7 . . ?
N2_22 C1_22 H1B_22 109.7 . . ?
N2_22 C1_22 C2_22 110.0(4) . . ?
H1A_22 C1_22 H1B_22 108.2 . . ?
C2_22 C1_22 H1A_22 109.7 . . ?
C2_22 C1_22 H1B_22 109.7 . . ?
C1_22 C2_22 H2A_22 109.7 . . ?
C1_22 C2_22 H2B_22 109.7 . . ?
C1_22 C2_22 C3_22 110.0(5) . . ?
H2A_22 C2_22 H2B_22 108.2 . . ?
C3_22 C2_22 H2A_22 109.7 . . ?
C3_22 C2_22 H2B_22 109.7 . . ?
C2_22 C3_22 H3A_22 109.5 . . ?
C2_22 C3_22 H3B_22 109.5 . . ?
H3A_22 C3_22 H3B_22 108.1 . . ?
C4_22 C3_22 C2_22 110.5(5) . . ?
C4_22 C3_22 H3A_22 109.5 . . ?
C4_22 C3_22 H3B_22 109.5 . . ?
C3_22 C4_22 H4A_22 109.6 . . ?
C3_22 C4_22 H4B_22 109.6 . . ?
H4A_22 C4_22 H4B_22 108.1 . . ?
C5_22 C4_22 C3_22 110.5(5) . . ?
C5_22 C4_22 H4A_22 109.6 . . ?
C5_22 C4_22 H4B_22 109.6 . . ?
N2_22 C5_22 C4_22 110.2(4) . . ?
N2_22 C5_22 H5A_22 109.6 . . ?
N2_22 C5_22 H5B_22 109.6 . . ?
C4_22 C5_22 H5A_22 109.6 . . ?
C4_22 C5_22 H5B_22 109.6 . . ?
H5A_22 C5_22 H5B_22 108.1 . . ?
N3_22 C6_22 H6A_22 108.8 . . ?
N3_22 C6_22 H6B_22 108.8 . . ?
N3_22 C6_22 C7_22 113.8(4) . . ?
H6A_22 C6_22 H6B_22 107.7 . . ?
C7_22 C6_22 H6A_22 108.8 . . ?
C7_22 C6_22 H6B_22 108.8 . . ?
C6_22 C7_22 H7A_22 109.4 . . ?
C6_22 C7_22 H7B_22 109.4 . . ?
C6_22 C7_22 C8_22 111.3(5) . . ?
H7A_22 C7_22 H7B_22 108.0 . . ?
C8_22 C7_22 H7A_22 109.4 . . ?
C8_22 C7_22 H7B_22 109.4 . . ?
C7_22 C8_22 H8A_22 109.3 . . ?
C7_22 C8_22 H8B_22 109.3 . . ?
H8A_22 C8_22 H8B_22 107.9 . . ?
C9_22 C8_22 C7_22 111.7(5) . . ?
C9_22 C8_22 H8A_22 109.3 . . ?
C9_22 C8_22 H8B_22 109.3 . . ?
C8_22 C9_22 H9A_22 109.1 . . ?
C8_22 C9_22 H9B_22 109.1 . . ?
H9A_22 C9_22 H9B_22 107.9 . . ?
C10_22 C9_22 C8_22 112.3(5) . . ?
C10_22 C9_22 H9A_22 109.1 . . ?
C10_22 C9_22 H9B_22 109.1 . . ?
N3_22 C10_22 C9_22 114.8(4) . . ?
N3_22 C10_22 H10A_22 108.6 . . ?
N3_22 C10_22 H10B_22 108.6 . . ?
C9_22 C10_22 H10A_22 108.6 . . ?
C9_22 C10_22 H10B_22 108.6 . . ?
H10A_22 C10_22 H10B_22 107.5 . . ?
N4_22 C11_22 H11A_22 109.1 . . ?
N4_22 C11_22 H11B_22 109.1 . . ?
N4_22 C11_22 C12_22 112.7(4) . . ?
H11A_22 C11_22 H11B_22 107.8 . . ?
C12_22 C11_22 H11A_22 109.1 . . ?
C12_22 C11_22 H11B_22 109.1 . . ?
C11_22 C12_22 H12A_22 109.4 . . ?
C11_22 C12_22 H12B_22 109.4 . . ?
C11_22 C12_22 C13_22 111.3(5) . . ?
H12A_22 C12_22 H12B_22 108.0 . . ?
C13_22 C12_22 H12A_22 109.4 . . ?
C13_22 C12_22 H12B_22 109.4 . . ?
C12_22 C13_22 H13A_22 109.2 . . ?
C12_22 C13_22 H13B_22 109.2 . . ?
H13A_22 C13_22 H13B_22 107.9 . . ?
C14_22 C13_22 C12_22 111.8(5) . . ?
C14_22 C13_22 H13A_22 109.2 . . ?
C14_22 C13_22 H13B_22 109.2 . . ?
C13_22 C14_22 H14A_22 109.3 . . ?
C13_22 C14_22 H14B_22 109.3 . . ?
H14A_22 C14_22 H14B_22 108.0 . . ?
C15_22 C14_22 C13_22 111.6(5) . . ?
C15_22 C14_22 H14A_22 109.3 . . ?
C15_22 C14_22 H14B_22 109.3 . . ?
N4_22 C15_22 C14_22 113.3(4) . . ?
N4_22 C15_22 H15A_22 108.9 . . ?
N4_22 C15_22 H15B_22 108.9 . . ?
C14_22 C15_22 H15A_22 108.9 . . ?
C14_22 C15_22 H15B_22 108.9 . . ?
H15A_22 C15_22 H15B_22 107.7 . . ?
N1_23 P1_23 N2_23 117.6(2) . . ?
N1_23 P1_23 N3_23 112.4(2) . . ?
N1_23 P1_23 N4_23 111.1(2) . . ?
N2_23 P1_23 N4_23 103.1(2) . . ?
N3_23 P1_23 N2_23 102.9(2) . . ?
N3_23 P1_23 N4_23 108.9(2) . . ?
P1_23 N1_23 U1B 154.7(6) . . ?
C1_23 N2_23 P1_23 118.5(3) . . ?
C1_23 N2_23 C5_23 113.9(4) . . ?
C5_23 N2_23 P1_23 118.3(3) . . ?
C6_23 N3_23 P1_23 118.9(3) . . ?
C6_23 N3_23 C10_23 117.8(4) . . ?
C10_23 N3_23 P1_23 123.3(3) . . ?
C11_23 N4_23 P1_23 119.3(3) . . ?
C15_23 N4_23 P1_23 122.7(3) . . ?
C15_23 N4_23 C11_23 115.7(4) . . ?
N2_23 C1_23 H1A_23 109.7 . . ?
N2_23 C1_23 H1B_23 109.7 . . ?
N2_23 C1_23 C2_23 110.0(4) . . ?
H1A_23 C1_23 H1B_23 108.2 . . ?
C2_23 C1_23 H1A_23 109.7 . . ?
C2_23 C1_23 H1B_23 109.7 . . ?
C1_23 C2_23 H2A_23 109.7 . . ?
C1_23 C2_23 H2B_23 109.7 . . ?
C1_23 C2_23 C3_23 110.0(5) . . ?
H2A_23 C2_23 H2B_23 108.2 . . ?
C3_23 C2_23 H2A_23 109.7 . . ?
C3_23 C2_23 H2B_23 109.7 . . ?
C2_23 C3_23 H3A_23 109.5 . . ?
C2_23 C3_23 H3B_23 109.5 . . ?
C2_23 C3_23 C4_23 110.6(5) . . ?
H3A_23 C3_23 H3B_23 108.1 . . ?
C4_23 C3_23 H3A_23 109.5 . . ?
C4_23 C3_23 H3B_23 109.5 . . ?
C3_23 C4_23 H4A_23 109.6 . . ?
C3_23 C4_23 H4B_23 109.6 . . ?
H4A_23 C4_23 H4B_23 108.1 . . ?
C5_23 C4_23 C3_23 110.5(5) . . ?
C5_23 C4_23 H4A_23 109.6 . . ?
C5_23 C4_23 H4B_23 109.6 . . ?
N2_23 C5_23 C4_23 110.2(4) . . ?
N2_23 C5_23 H5A_23 109.6 . . ?
N2_23 C5_23 H5B_23 109.6 . . ?
C4_23 C5_23 H5A_23 109.6 . . ?
C4_23 C5_23 H5B_23 109.6 . . ?
H5A_23 C5_23 H5B_23 108.1 . . ?
N3_23 C6_23 H6A_23 108.7 . . ?
N3_23 C6_23 H6B_23 108.7 . . ?
N3_23 C6_23 C7_23 114.0(4) . . ?
H6A_23 C6_23 H6B_23 107.6 . . ?
C7_23 C6_23 H6A_23 108.7 . . ?
C7_23 C6_23 H6B_23 108.7 . . ?
C6_23 C7_23 H7A_23 109.3 . . ?
C6_23 C7_23 H7B_23 109.3 . . ?
C6_23 C7_23 C8_23 111.4(5) . . ?
H7A_23 C7_23 H7B_23 108.0 . . ?
C8_23 C7_23 H7A_23 109.3 . . ?
C8_23 C7_23 H7B_23 109.3 . . ?
C7_23 C8_23 H8A_23 109.3 . . ?
C7_23 C8_23 H8B_23 109.3 . . ?
H8A_23 C8_23 H8B_23 107.9 . . ?
C9_23 C8_23 C7_23 111.7(5) . . ?
C9_23 C8_23 H8A_23 109.3 . . ?
C9_23 C8_23 H8B_23 109.3 . . ?
C8_23 C9_23 H9A_23 109.2 . . ?
C8_23 C9_23 H9B_23 109.2 . . ?
H9A_23 C9_23 H9B_23 107.9 . . ?
C10_23 C9_23 C8_23 112.3(5) . . ?
C10_23 C9_23 H9A_23 109.2 . . ?
C10_23 C9_23 H9B_23 109.1 . . ?
N3_23 C10_23 C9_23 114.9(4) . . ?
N3_23 C10_23 H10A_23 108.5 . . ?
N3_23 C10_23 H10B_23 108.5 . . ?
C9_23 C10_23 H10A_23 108.5 . . ?
C9_23 C10_23 H10B_23 108.5 . . ?
H10A_23 C10_23 H10B_23 107.5 . . ?
N4_23 C11_23 H11A_23 109.1 . . ?
N4_23 C11_23 H11B_23 109.1 . . ?
N4_23 C11_23 C12_23 112.7(4) . . ?
H11A_23 C11_23 H11B_23 107.8 . . ?
C12_23 C11_23 H11A_23 109.1 . . ?
C12_23 C11_23 H11B_23 109.1 . . ?
C11_23 C12_23 H12A_23 109.4 . . ?
C11_23 C12_23 H12B_23 109.4 . . ?
C11_23 C12_23 C13_23 111.3(5) . . ?
H12A_23 C12_23 H12B_23 108.0 . . ?
C13_23 C12_23 H12A_23 109.4 . . ?
C13_23 C12_23 H12B_23 109.4 . . ?
C12_23 C13_23 H13A_23 109.2 . . ?
C12_23 C13_23 H13B_23 109.2 . . ?
H13A_23 C13_23 H13B_23 107.9 . . ?
C14_23 C13_23 C12_23 111.8(5) . . ?
C14_23 C13_23 H13A_23 109.2 . . ?
C14_23 C13_23 H13B_23 109.2 . . ?
C13_23 C14_23 H14A_23 109.3 . . ?
C13_23 C14_23 H14B_23 109.3 . . ?
H14A_23 C14_23 H14B_23 108.0 . . ?
C15_23 C14_23 C13_23 111.6(5) . . ?
C15_23 C14_23 H14A_23 109.3 . . ?
C15_23 C14_23 H14B_23 109.3 . . ?
N4_23 C15_23 C14_23 113.3(4) . . ?
N4_23 C15_23 H15A_23 108.9 . . ?
N4_23 C15_23 H15B_23 108.9 . . ?
C14_23 C15_23 H15A_23 108.9 . . ?
C14_23 C15_23 H15B_23 108.9 . . ?
H15A_23 C15_23 H15B_23 107.7 . . ?
N1_24 P1_24 N2_24 117.5(2) . . ?
N1_24 P1_24 N3_24 112.2(2) . . ?
N1_24 P1_24 N4_24 111.4(2) . . ?
N3_24 P1_24 N2_24 102.8(2) . . ?
N4_24 P1_24 N2_24 103.1(2) . . ?
N4_24 P1_24 N3_24 109.0(2) . . ?
P1_24 N1_24 U1B 155.7(6) . . ?
C1_24 N2_24 P1_24 117.9(3) . . ?
C5_24 N2_24 P1_24 117.8(3) . . ?
C5_24 N2_24 C1_24 113.5(4) . . ?
C6_24 N3_24 P1_24 118.1(3) . . ?
C10_24 N3_24 P1_24 122.6(3) . . ?
C10_24 N3_24 C6_24 117.0(4) . . ?
C11_24 N4_24 P1_24 119.9(3) . . ?
C11_24 N4_24 C15_24 116.2(4) . . ?
C15_24 N4_24 P1_24 123.3(3) . . ?
N2_24 C1_24 H1A_24 109.7 . . ?
N2_24 C1_24 H1B_24 109.7 . . ?
N2_24 C1_24 C2_24 109.9(4) . . ?
H1A_24 C1_24 H1B_24 108.2 . . ?
C2_24 C1_24 H1A_24 109.7 . . ?
C2_24 C1_24 H1B_24 109.7 . . ?
C1_24 C2_24 H2A_24 109.7 . . ?
C1_24 C2_24 H2B_24 109.7 . . ?
C1_24 C2_24 C3_24 109.9(5) . . ?
H2A_24 C2_24 H2B_24 108.2 . . ?
C3_24 C2_24 H2A_24 109.7 . . ?
C3_24 C2_24 H2B_24 109.7 . . ?
C2_24 C3_24 H3A_24 109.5 . . ?
C2_24 C3_24 H3B_24 109.5 . . ?
H3A_24 C3_24 H3B_24 108.1 . . ?
C4_24 C3_24 C2_24 110.5(5) . . ?
C4_24 C3_24 H3A_24 109.5 . . ?
C4_24 C3_24 H3B_24 109.5 . . ?
C3_24 C4_24 H4A_24 109.5 . . ?
C3_24 C4_24 H4B_24 109.5 . . ?
H4A_24 C4_24 H4B_24 108.1 . . ?
C5_24 C4_24 C3_24 110.5(5) . . ?
C5_24 C4_24 H4A_24 109.5 . . ?
C5_24 C4_24 H4B_24 109.5 . . ?
N2_24 C5_24 C4_24 110.2(4) . . ?
N2_24 C5_24 H5A_24 109.6 . . ?
N2_24 C5_24 H5B_24 109.6 . . ?
C4_24 C5_24 H5A_24 109.6 . . ?
C4_24 C5_24 H5B_24 109.6 . . ?
H5A_24 C5_24 H5B_24 108.1 . . ?
N3_24 C6_24 H6A_24 108.8 . . ?
N3_24 C6_24 H6B_24 108.8 . . ?
N3_24 C6_24 C7_24 113.7(4) . . ?
H6A_24 C6_24 H6B_24 107.7 . . ?
C7_24 C6_24 H6A_24 108.8 . . ?
C7_24 C6_24 H6B_24 108.8 . . ?
C6_24 C7_24 H7A_24 109.3 . . ?
C6_24 C7_24 H7B_24 109.3 . . ?
C6_24 C7_24 C8_24 111.4(5) . . ?
H7A_24 C7_24 H7B_24 108.0 . . ?
C8_24 C7_24 H7A_24 109.3 . . ?
C8_24 C7_24 H7B_24 109.3 . . ?
C7_24 C8_24 H8A_24 109.3 . . ?
C7_24 C8_24 H8B_24 109.3 . . ?
H8A_24 C8_24 H8B_24 107.9 . . ?
C9_24 C8_24 C7_24 111.8(5) . . ?
C9_24 C8_24 H8A_24 109.3 . . ?
C9_24 C8_24 H8B_24 109.3 . . ?
C8_24 C9_24 H9A_24 109.1 . . ?
C8_24 C9_24 H9B_24 109.1 . . ?
H9A_24 C9_24 H9B_24 107.9 . . ?
C10_24 C9_24 C8_24 112.3(5) . . ?
C10_24 C9_24 H9A_24 109.1 . . ?
C10_24 C9_24 H9B_24 109.1 . . ?
N3_24 C10_24 C9_24 114.6(4) . . ?
N3_24 C10_24 H10A_24 108.6 . . ?
N3_24 C10_24 H10B_24 108.6 . . ?
C9_24 C10_24 H10A_24 108.6 . . ?
C9_24 C10_24 H10B_24 108.6 . . ?
H10A_24 C10_24 H10B_24 107.6 . . ?
N4_24 C11_24 H11A_24 109.0 . . ?
N4_24 C11_24 H11B_24 109.0 . . ?
N4_24 C11_24 C12_24 112.8(4) . . ?
H11A_24 C11_24 H11B_24 107.8 . . ?
C12_24 C11_24 H11A_24 109.0 . . ?
C12_24 C11_24 H11B_24 109.0 . . ?
C11_24 C12_24 H12A_24 109.4 . . ?
C11_24 C12_24 H12B_24 109.4 . . ?
C11_24 C12_24 C13_24 111.3(5) . . ?
H12A_24 C12_24 H12B_24 108.0 . . ?
C13_24 C12_24 H12A_24 109.4 . . ?
C13_24 C12_24 H12B_24 109.4 . . ?
C12_24 C13_24 H13A_24 109.2 . . ?
C12_24 C13_24 H13B_24 109.2 . . ?
H13A_24 C13_24 H13B_24 107.9 . . ?
C14_24 C13_24 C12_24 111.9(5) . . ?
C14_24 C13_24 H13A_24 109.2 . . ?
C14_24 C13_24 H13B_24 109.2 . . ?
C13_24 C14_24 H14A_24 109.3 . . ?
C13_24 C14_24 H14B_24 109.3 . . ?
H14A_24 C14_24 H14B_24 108.0 . . ?
C15_24 C14_24 C13_24 111.6(5) . . ?
C15_24 C14_24 H14A_24 109.3 . . ?
C15_24 C14_24 H14B_24 109.3 . . ?
N4_24 C15_24 C14_24 113.3(4) . . ?
N4_24 C15_24 H15A_24 108.9 . . ?
N4_24 C15_24 H15B_24 108.9 . . ?
C14_24 C15_24 H15A_24 108.9 . . ?
C14_24 C15_24 H15B_24 108.9 . . ?
H15A_24 C15_24 H15B_24 107.7 . . ?

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
P1_21 N2_21 C1_21 C2_21 -152.7(6) . . . . ?
P1_21 N2_21 C5_21 C4_21 153.5(6) . . . . ?
P1_21 N3_21 C6_21 C7_21 122.2(7) . . . . ?
P1_21 N3_21 C10_21 C9_21 -123.9(7) . . . . ?
P1_21 N4_21 C11_21 C12_21 145.9(6) . . . . ?
P1_21 N4_21 C15_21 C14_21 -147.5(6) . . . . ?
N1_21 P1_21 N2_21 C1_21 -82.8(7) . . . . ?
N1_21 P1_21 N2_21 C5_21 64.6(7) . . . . ?
N1_21 P1_21 N3_21 C6_21 35.3(6) . . . . ?
N1_21 P1_21 N3_21 C10_21 -158.0(5) . . . . ?
N1_21 P1_21 N4_21 C11_21 -13.5(7) . . . . ?
N1_21 P1_21 N4_21 C15_21 -176.1(7) . . . . ?
N2_21 P1_21 N1_21 U1A -22.8(18) . . . . ?
N2_21 P1_21 N3_21 C6_21 162.9(5) . . . . ?
N2_21 P1_21 N3_21 C10_21 -30.4(6) . . . . ?
N2_21 P1_21 N4_21 C11_21 -140.9(6) . . . . ?
N2_21 P1_21 N4_21 C15_21 56.6(7) . . . . ?
N2_21 C1_21 C2_21 C3_21 -56.2(7) . . . . ?
N3_21 P1_21 N1_21 U1A 96.3(17) . . . . ?
N3_21 P1_21 N2_21 C1_21 153.4(7) . . . . ?
N3_21 P1_21 N2_21 C5_21 -59.2(7) . . . . ?
N3_21 P1_21 N4_21 C11_21 110.2(6) . . . . ?
N3_21 P1_21 N4_21 C15_21 -52.3(7) . . . . ?
N3_21 C6_21 C7_21 C8_21 50.1(8) . . . . ?
N4_21 P1_21 N1_21 U1A -141.7(17) . . . . ?
N4_21 P1_21 N2_21 C1_21 40.2(7) . . . . ?
N4_21 P1_21 N2_21 C5_21 -172.5(6) . . . . ?
N4_21 P1_21 N3_21 C6_21 -88.0(6) . . . . ?
N4_21 P1_21 N3_21 C10_21 78.7(5) . . . . ?
N4_21 C11_21 C12_21 C13_21 51.5(8) . . . . ?
C1_21 N2_21 C5_21 C4_21 -57.6(7) . . . . ?
C1_21 C2_21 C3_21 C4_21 55.8(8) . . . . ?
C2_21 C3_21 C4_21 C5_21 -55.1(8) . . . . ?
C3_21 C4_21 C5_21 N2_21 54.5(8) . . . . ?
C5_21 N2_21 C1_21 C2_21 58.5(7) . . . . ?
C6_21 N3_21 C10_21 C9_21 42.9(6) . . . . ?
C6_21 C7_21 C8_21 C9_21 -54.2(8) . . . . ?
C7_21 C8_21 C9_21 C10_21 51.9(9) . . . . ?
C8_21 C9_21 C10_21 N3_21 -45.5(9) . . . . ?
C10_21 N3_21 C6_21 C7_21 -45.3(6) . . . . ?
C11_21 N4_21 C15_21 C14_21 49.3(7) . . . . ?
C11_21 C12_21 C13_21 C14_21 -53.2(9) . . . . ?
C12_21 C13_21 C14_21 C15_21 52.1(9) . . . . ?
C13_21 C14_21 C15_21 N4_21 -49.4(9) . . . . ?
C15_21 N4_21 C11_21 C12_21 -50.4(7) . . . . ?
P1_25 N2_25 C1_25 C2_25 -158.7(5) . . . . ?
P1_25 N2_25 C5_25 C4_25 159.4(5) . . . . ?
P1_25 N3_25 C6_25 C7_25 132.9(7) . . . . ?
P1_25 N3_25 C10_25 C9_25 -134.8(8) . . . . ?
P1_25 N4_25 C11_25 C12_25 -130.2(7) . . . . ?
P1_25 N4_25 C15_25 C14_25 131.4(8) . . . . ?
N1_25 P1_25 N2_25 C1_25 -68.2(6) . . . . ?
N1_25 P1_25 N2_25 C5_25 72.5(6) . . . . ?
N1_25 P1_25 N3_25 C6_25 12.5(7) . . . . ?
N1_25 P1_25 N3_25 C10_25 -171.6(6) . . . . ?
N1_25 P1_25 N4_25 C11_25 -20.1(7) . . . . ?
N1_25 P1_25 N4_25 C15_25 161.0(6) . . . . ?
N2_25 P1_25 N1_25 U1A -27.8(17) . . . . ?
N2_25 P1_25 N3_25 C6_25 139.4(6) . . . . ?
N2_25 P1_25 N3_25 C10_25 -44.7(6) . . . . ?
N2_25 P1_25 N4_25 C11_25 -146.7(6) . . . . ?
N2_25 P1_25 N4_25 C15_25 34.3(6) . . . . ?
N2_25 C1_25 C2_25 C3_25 -56.9(7) . . . . ?
N3_25 P1_25 N1_25 U1A 90.8(16) . . . . ?
N3_25 P1_25 N2_25 C1_25 168.1(5) . . . . ?
N3_25 P1_25 N2_25 C5_25 -51.2(6) . . . . ?
N3_25 P1_25 N4_25 C11_25 104.6(6) . . . . ?
N3_25 P1_25 N4_25 C15_25 -74.3(6) . . . . ?
N3_25 C6_25 C7_25 C8_25 48.8(8) . . . . ?
N4_25 P1_25 N1_25 U1A -146.3(16) . . . . ?
N4_25 P1_25 N2_25 C1_25 54.6(6) . . . . ?
N4_25 P1_25 N2_25 C5_25 -164.7(6) . . . . ?
N4_25 P1_25 N3_25 C6_25 -111.7(6) . . . . ?
N4_25 P1_25 N3_25 C10_25 64.3(6) . . . . ?
N4_25 C11_25 C12_25 C13_25 -50.7(8) . . . . ?
C1_25 N2_25 C5_25 C4_25 -58.3(6) . . . . ?
C1_25 C2_25 C3_25 C4_25 56.0(8) . . . . ?
C2_25 C3_25 C4_25 C5_25 -55.3(8) . . . . ?
C3_25 C4_25 C5_25 N2_25 55.3(7) . . . . ?
C5_25 N2_25 C1_25 C2_25 59.1(6) . . . . ?
C6_25 N3_25 C10_25 C9_25 41.1(7) . . . . ?
C6_25 C7_25 C8_25 C9_25 -53.6(9) . . . . ?
C7_25 C8_25 C9_25 C10_25 51.6(9) . . . . ?
C8_25 C9_25 C10_25 N3_25 -44.7(9) . . . . ?
C10_25 N3_25 C6_25 C7_25 -43.3(7) . . . . ?
C11_25 N4_25 C15_25 C14_25 -47.6(7) . . . . ?
C11_25 C12_25 C13_25 C14_25 53.1(9) . . . . ?
C12_25 C13_25 C14_25 C15_25 -51.7(9) . . . . ?
C13_25 C14_25 C15_25 N4_25 48.2(9) . . . . ?
C15_25 N4_25 C11_25 C12_25 48.8(7) . . . . ?
P1_26 N2_26 C1_26 C2_26 -151.8(6) . . . . ?
P1_26 N2_26 C5_26 C4_26 152.5(6) . . . . ?
P1_26 N3_26 C6_26 C7_26 -148.5(7) . . . . ?
P1_26 N3_26 C10_26 C9_26 151.1(7) . . . . ?
P1_26 N4_26 C11_26 C12_26 -132.7(7) . . . . ?
P1_26 N4_26 C15_26 C14_26 133.7(7) . . . . ?
N1_26 P1_26 N2_26 C1_26 -74.6(6) . . . . ?
N1_26 P1_26 N2_26 C5_26 74.0(6) . . . . ?
N1_26 P1_26 N3_26 C6_26 22.9(7) . . . . ?
N1_26 P1_26 N3_26 C10_26 -171.0(6) . . . . ?
N1_26 P1_26 N4_26 C11_26 -5.8(7) . . . . ?
N1_26 P1_26 N4_26 C15_26 172.9(6) . . . . ?
N2_26 P1_26 N1_26 U1A -51.9(14) . . . . ?
N2_26 P1_26 N3_26 C6_26 150.5(6) . . . . ?
N2_26 P1_26 N3_26 C10_26 -43.3(7) . . . . ?
N2_26 P1_26 N4_26 C11_26 -133.1(6) . . . . ?
N2_26 P1_26 N4_26 C15_26 45.6(7) . . . . ?
N2_26 C1_26 C2_26 C3_26 -55.9(8) . . . . ?
N3_26 P1_26 N1_26 U1A 67.2(14) . . . . ?
N3_26 P1_26 N2_26 C1_26 161.5(6) . . . . ?
N3_26 P1_26 N2_26 C5_26 -49.9(6) . . . . ?
N3_26 P1_26 N4_26 C11_26 118.1(6) . . . . ?
N3_26 P1_26 N4_26 C15_26 -63.2(7) . . . . ?
N3_26 C6_26 C7_26 C8_26 -49.5(8) . . . . ?
N4_26 P1_26 N1_26 U1A -170.8(13) . . . . ?
N4_26 P1_26 N2_26 C1_26 48.4(6) . . . . ?
N4_26 P1_26 N2_26 C5_26 -163.0(6) . . . . ?
N4_26 P1_26 N3_26 C6_26 -100.4(6) . . . . ?
N4_26 P1_26 N3_26 C10_26 65.7(6) . . . . ?
N4_26 C11_26 C12_26 C13_26 -50.5(9) . . . . ?
C1_26 N2_26 C5_26 C4_26 -57.5(7) . . . . ?
C1_26 C2_26 C3_26 C4_26 55.7(8) . . . . ?
C2_26 C3_26 C4_26 C5_26 -55.1(8) . . . . ?
C3_26 C4_26 C5_26 N2_26 54.5(8) . . . . ?
C5_26 N2_26 C1_26 C2_26 58.3(7) . . . . ?
C6_26 N3_26 C10_26 C9_26 -42.6(8) . . . . ?
C6_26 C7_26 C8_26 C9_26 53.8(9) . . . . ?
C7_26 C8_26 C9_26 C10_26 -51.9(9) . . . . ?
C8_26 C9_26 C10_26 N3_26 45.6(9) . . . . ?
C10_26 N3_26 C6_26 C7_26 44.6(7) . . . . ?
C11_26 N4_26 C15_26 C14_26 -47.6(7) . . . . ?
C11_26 C12_26 C13_26 C14_26 53.3(9) . . . . ?
C12_26 C13_26 C14_26 C15_26 -52.2(9) . . . . ?
C13_26 C14_26 C15_26 N4_26 48.5(9) . . . . ?
C15_26 N4_26 C11_26 C12_26 48.5(7) . . . . ?
P1_1 N2_1 C1_1 C2_1 -158.6(5) . . . . ?
P1_1 N2_1 C5_1 C4_1 159.7(5) . . . . ?
P1_1 N3_1 C6_1 C7_1 -162.1(5) . . . . ?
P1_1 N3_1 C10_1 C9_1 165.3(5) . . . . ?
P1_1 N4_1 C11_1 C12_1 -128.2(6) . . . . ?
P1_1 N4_1 C15_1 C14_1 129.2(6) . . . . ?
N1_1 P1_1 N2_1 C1_1 -70.0(5) . . . . ?
N1_1 P1_1 N2_1 C5_1 70.2(5) . . . . ?
N1_1 P1_1 N3_1 C6_1 33.9(5) . . . . ?
N1_1 P1_1 N3_1 C10_1 -176.4(5) . . . . ?
N1_1 P1_1 N4_1 C11_1 -11.3(6) . . . . ?
N1_1 P1_1 N4_1 C15_1 171.0(5) . . . . ?
N2_1 P1_1 N1_1 U1A -13.3(13) . . . . ?
N2_1 P1_1 N1_1 U1B -13.3(13) . . . . ?
N2_1 P1_1 N3_1 C6_1 161.2(5) . . . . ?
N2_1 P1_1 N3_1 C10_1 -49.2(5) . . . . ?
N2_1 P1_1 N4_1 C11_1 -138.8(5) . . . . ?
N2_1 P1_1 N4_1 C15_1 43.6(5) . . . . ?
N2_1 C1_1 C2_1 C3_1 -57.2(7) . . . . ?
N3_1 P1_1 N1_1 U1A 105.4(12) . . . . ?
N3_1 P1_1 N1_1 U1B 105.4(12) . . . . ?
N3_1 P1_1 N2_1 C1_1 166.5(5) . . . . ?
N3_1 P1_1 N2_1 C5_1 -53.3(5) . . . . ?
N3_1 P1_1 N4_1 C11_1 112.8(5) . . . . ?
N3_1 P1_1 N4_1 C15_1 -64.8(5) . . . . ?
N3_1 C6_1 C7_1 C8_1 -50.7(8) . . . . ?
N4_1 P1_1 N1_1 U1A -132.5(12) . . . . ?
N4_1 P1_1 N1_1 U1B -132.5(12) . . . . ?
N4_1 P1_1 N2_1 C1_1 53.6(5) . . . . ?
N4_1 P1_1 N2_1 C5_1 -166.2(5) . . . . ?
N4_1 P1_1 N3_1 C6_1 -90.0(5) . . . . ?
N4_1 P1_1 N3_1 C10_1 59.7(5) . . . . ?
N4_1 C11_1 C12_1 C13_1 -51.2(8) . . . . ?
C1_1 N2_1 C5_1 C4_1 -58.4(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 56.0(8) . . . . ?
C2_1 C3_1 C4_1 C5_1 -55.1(8) . . . . ?
C3_1 C4_1 C5_1 N2_1 55.4(7) . . . . ?
C5_1 N2_1 C1_1 C2_1 59.5(6) . . . . ?
C6_1 N3_1 C10_1 C9_1 -44.9(7) . . . . ?
C6_1 C7_1 C8_1 C9_1 53.5(9) . . . . ?
C7_1 C8_1 C9_1 C10_1 -51.8(9) . . . . ?
C8_1 C9_1 C10_1 N3_1 47.2(9) . . . . ?
C10_1 N3_1 C6_1 C7_1 46.6(7) . . . . ?
C11_1 N4_1 C15_1 C14_1 -48.5(7) . . . . ?
C11_1 C12_1 C13_1 C14_1 53.6(8) . . . . ?
C12_1 C13_1 C14_1 C15_1 -52.4(9) . . . . ?
C13_1 C14_1 C15_1 N4_1 49.0(8) . . . . ?
C15_1 N4_1 C11_1 C12_1 49.6(7) . . . . ?
P1_22 N2_22 C1_22 C2_22 -155.6(6) . . . . ?
P1_22 N2_22 C5_22 C4_22 156.4(6) . . . . ?
P1_22 N3_22 C6_22 C7_22 123.6(10) . . . . ?
P1_22 N3_22 C10_22 C9_22 -125.4(11) . . . . ?
P1_22 N4_22 C11_22 C12_22 145.1(9) . . . . ?
P1_22 N4_22 C15_22 C14_22 -146.7(9) . . . . ?
N1_22 P1_22 N2_22 C1_22 -104.0(9) . . . . ?
N1_22 P1_22 N2_22 C5_22 40.1(10) . . . . ?
N1_22 P1_22 N3_22 C6_22 11.5(9) . . . . ?
N1_22 P1_22 N3_22 C10_22 178.7(9) . . . . ?
N1_22 P1_22 N4_22 C11_22 -19.5(11) . . . . ?
N1_22 P1_22 N4_22 C15_22 176.8(11) . . . . ?
N2_22 P1_22 N1_22 U1B -2.2(15) . . . . ?
N2_22 P1_22 N3_22 C6_22 138.9(9) . . . . ?
N2_22 P1_22 N3_22 C10_22 -53.9(9) . . . . ?
N2_22 P1_22 N4_22 C11_22 -146.5(11) . . . . ?
N2_22 P1_22 N4_22 C15_22 49.8(11) . . . . ?
N2_22 C1_22 C2_22 C3_22 -56.5(8) . . . . ?
N3_22 P1_22 N1_22 U1B 116.9(15) . . . . ?
N3_22 P1_22 N2_22 C1_22 132.1(9) . . . . ?
N3_22 P1_22 N2_22 C5_22 -83.8(9) . . . . ?
N3_22 P1_22 N4_22 C11_22 104.7(11) . . . . ?
N3_22 P1_22 N4_22 C15_22 -59.0(11) . . . . ?
N3_22 C6_22 C7_22 C8_22 49.7(8) . . . . ?
N4_22 P1_22 N1_22 U1B -120.8(15) . . . . ?
N4_22 P1_22 N2_22 C1_22 18.8(9) . . . . ?
N4_22 P1_22 N2_22 C5_22 163.0(9) . . . . ?
N4_22 P1_22 N3_22 C6_22 -112.2(9) . . . . ?
N4_22 P1_22 N3_22 C10_22 55.1(9) . . . . ?
N4_22 C11_22 C12_22 C13_22 51.4(9) . . . . ?
C1_22 N2_22 C5_22 C4_22 -57.9(7) . . . . ?
C1_22 C2_22 C3_22 C4_22 55.9(8) . . . . ?
C2_22 C3_22 C4_22 C5_22 -55.3(8) . . . . ?
C3_22 C4_22 C5_22 N2_22 55.0(8) . . . . ?
C5_22 N2_22 C1_22 C2_22 58.7(7) . . . . ?
C6_22 N3_22 C10_22 C9_22 42.0(7) . . . . ?
C6_22 C7_22 C8_22 C9_22 -53.9(9) . . . . ?
C7_22 C8_22 C9_22 C10_22 51.6(9) . . . . ?
C8_22 C9_22 C10_22 N3_22 -45.0(9) . . . . ?
C10_22 N3_22 C6_22 C7_22 -44.4(7) . . . . ?
C11_22 N4_22 C15_22 C14_22 49.1(8) . . . . ?
C11_22 C12_22 C13_22 C14_22 -53.2(9) . . . . ?
C12_22 C13_22 C14_22 C15_22 52.1(9) . . . . ?
C13_22 C14_22 C15_22 N4_22 -49.3(9) . . . . ?
C15_22 N4_22 C11_22 C12_22 -50.1(8) . . . . ?
P1_23 N2_23 C1_23 C2_23 -155.2(6) . . . . ?
P1_23 N2_23 C5_23 C4_23 156.1(6) . . . . ?
P1_23 N3_23 C6_23 C7_23 138.3(10) . . . . ?
P1_23 N3_23 C10_23 C9_23 -140.5(11) . . . . ?
P1_23 N4_23 C11_23 C12_23 -146.8(8) . . . . ?
P1_23 N4_23 C15_23 C14_23 148.5(9) . . . . ?
N1_23 P1_23 N2_23 C1_23 -169.9(9) . . . . ?
N1_23 P1_23 N2_23 C5_23 -25.3(10) . . . . ?
N1_23 P1_23 N3_23 C6_23 72.1(11) . . . . ?
N1_23 P1_23 N3_23 C10_23 -106.3(11) . . . . ?
N1_23 P1_23 N4_23 C11_23 49.4(10) . . . . ?
N1_23 P1_23 N4_23 C15_23 -148.9(10) . . . . ?
N2_23 P1_23 N1_23 U1B -45.5(16) . . . . ?
N2_23 P1_23 N3_23 C6_23 -160.4(11) . . . . ?
N2_23 P1_23 N3_23 C10_23 21.2(11) . . . . ?
N2_23 P1_23 N4_23 C11_23 -77.5(10) . . . . ?
N2_23 P1_23 N4_23 C15_23 84.2(10) . . . . ?
N2_23 C1_23 C2_23 C3_23 -56.5(8) . . . . ?
N3_23 P1_23 N1_23 U1B 73.7(16) . . . . ?
N3_23 P1_23 N2_23 C1_23 66.0(9) . . . . ?
N3_23 P1_23 N2_23 C5_23 -149.4(9) . . . . ?
N3_23 P1_23 N4_23 C11_23 173.7(10) . . . . ?
N3_23 P1_23 N4_23 C15_23 -24.6(10) . . . . ?
N3_23 C6_23 C7_23 C8_23 48.9(9) . . . . ?
N4_23 P1_23 N1_23 U1B -163.9(15) . . . . ?
N4_23 P1_23 N2_23 C1_23 -47.3(9) . . . . ?
N4_23 P1_23 N2_23 C5_23 97.3(9) . . . . ?
N4_23 P1_23 N3_23 C6_23 -51.5(11) . . . . ?
N4_23 P1_23 N3_23 C10_23 130.1(11) . . . . ?
N4_23 C11_23 C12_23 C13_23 -51.5(9) . . . . ?
C1_23 N2_23 C5_23 C4_23 -57.8(7) . . . . ?
C1_23 C2_23 C3_23 C4_23 55.9(8) . . . . ?
C2_23 C3_23 C4_23 C5_23 -55.2(8) . . . . ?
C3_23 C4_23 C5_23 N2_23 54.8(8) . . . . ?
C5_23 N2_23 C1_23 C2_23 58.7(7) . . . . ?
C6_23 N3_23 C10_23 C9_23 41.1(8) . . . . ?
C6_23 C7_23 C8_23 C9_23 -53.8(9) . . . . ?
C7_23 C8_23 C9_23 C10_23 51.7(9) . . . . ?
C8_23 C9_23 C10_23 N3_23 -44.7(9) . . . . ?
C10_23 N3_23 C6_23 C7_23 -43.3(7) . . . . ?
C11_23 N4_23 C15_23 C14_23 -49.1(8) . . . . ?
C11_23 C12_23 C13_23 C14_23 53.2(9) . . . . ?
C12_23 C13_23 C14_23 C15_23 -52.1(9) . . . . ?
C13_23 C14_23 C15_23 N4_23 49.3(9) . . . . ?
C15_23 N4_23 C11_23 C12_23 50.2(8) . . . . ?
P1_24 N2_24 C1_24 C2_24 -157.2(6) . . . . ?
P1_24 N2_24 C5_24 C4_24 158.1(6) . . . . ?
P1_24 N3_24 C6_24 C7_24 118.2(10) . . . . ?
P1_24 N3_24 C10_24 C9_24 -119.6(10) . . . . ?
P1_24 N4_24 C11_24 C12_24 -139.2(9) . . . . ?
P1_24 N4_24 C15_24 C14_24 140.6(10) . . . . ?
N1_24 P1_24 N2_24 C1_24 -76.4(10) . . . . ?
N1_24 P1_24 N2_24 C5_24 65.8(10) . . . . ?
N1_24 P1_24 N3_24 C6_24 35.4(9) . . . . ?
N1_24 P1_24 N3_24 C10_24 -162.2(9) . . . . ?
N1_24 P1_24 N4_24 C11_24 16.6(11) . . . . ?
N1_24 P1_24 N4_24 C15_24 -172.6(11) . . . . ?
N2_24 P1_24 N1_24 U1B -65.2(16) . . . . ?
N2_24 P1_24 N3_24 C6_24 162.5(8) . . . . ?
N2_24 P1_24 N3_24 C10_24 -35.0(9) . . . . ?
N2_24 P1_24 N4_24 C11_24 -110.3(11) . . . . ?
N2_24 P1_24 N4_24 C15_24 60.4(11) . . . . ?
N2_24 C1_24 C2_24 C3_24 -56.8(8) . . . . ?
N3_24 P1_24 N1_24 U1B 53.6(16) . . . . ?
N3_24 P1_24 N2_24 C1_24 159.9(10) . . . . ?
N3_24 P1_24 N2_24 C5_24 -57.9(10) . . . . ?
N3_24 P1_24 N4_24 C11_24 141.0(11) . . . . ?
N3_24 P1_24 N4_24 C15_24 -48.2(11) . . . . ?
N3_24 C6_24 C7_24 C8_24 49.9(8) . . . . ?
N4_24 P1_24 N1_24 U1B 176.1(15) . . . . ?
N4_24 P1_24 N2_24 C1_24 46.6(10) . . . . ?
N4_24 P1_24 N2_24 C5_24 -171.2(10) . . . . ?
N4_24 P1_24 N3_24 C6_24 -88.5(9) . . . . ?
N4_24 P1_24 N3_24 C10_24 73.9(9) . . . . ?
N4_24 C11_24 C12_24 C13_24 -51.0(9) . . . . ?
C1_24 N2_24 C5_24 C4_24 -58.0(7) . . . . ?
C1_24 C2_24 C3_24 C4_24 56.0(8) . . . . ?
C2_24 C3_24 C4_24 C5_24 -55.2(8) . . . . ?
C3_24 C4_24 C5_24 N2_24 55.0(8) . . . . ?
C5_24 N2_24 C1_24 C2_24 59.0(7) . . . . ?
C6_24 N3_24 C10_24 C9_24 43.1(7) . . . . ?
C6_24 C7_24 C8_24 C9_24 -53.6(9) . . . . ?
C7_24 C8_24 C9_24 C10_24 51.5(9) . . . . ?
C8_24 C9_24 C10_24 N3_24 -45.7(9) . . . . ?
C10_24 N3_24 C6_24 C7_24 -45.3(6) . . . . ?
C11_24 N4_24 C15_24 C14_24 -48.4(8) . . . . ?
C11_24 C12_24 C13_24 C14_24 53.2(9) . . . . ?
C12_24 C13_24 C14_24 C15_24 -52.1(9) . . . . ?
C13_24 C14_24 C15_24 N4_24 48.9(9) . . . . ?
C15_24 N4_24 C11_24 C12_24 49.4(8) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.736 0.000 0.500 794.2 161.4 '4 C5,2 H10,2 O1'
2 -0.240 0.368 0.430 134.2 37.1 '0.5 C5,1 H10,1 O1'
3 -0.409 0.500 0.000 794.2 161.4 '4 C5,2 H10,2 O1'
4 0.240 0.632 0.570 134.2 45.4 '0.5 C5,1 H10,1 O1'
5 0.260 0.132 0.930 134.2 36.3 '0.5 C5,1 H10,1 O1'
6 0.740 0.868 0.070 134.2 46.2 '0.5 C5,1 H10,1 O1'

