#------------------------------------------------------------------------------
#$Date: 2021-08-19 01:12:36 +0300 (Thu, 19 Aug 2021) $
#$Revision: 268126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564376
loop_
_publ_author_name
'Keener, Megan'
'Scopelliti, Rosario'
'Mazzanti, Marinella'
_publ_section_title
;
 Nitride Protonation and NH3 Binding versus N--H Bond Cleavage in Uranium
 Nitrides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03957A
_journal_year                    2021
_chemical_formula_moiety
'C42 H68 N10 Si4 U2, 4(C5 H5 N), 2(C24 H20 B)'
_chemical_formula_sum            'C110 H128 B2 N14 Si4 U2'
_chemical_formula_weight         2256.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-12-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.7856(18)
_cell_angle_beta                 98.6207(18)
_cell_angle_gamma                115.188(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3639(3)
_cell_length_b                   14.7692(3)
_cell_length_c                   17.1055(4)
_cell_measurement_reflns_used    19007
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      76.1660
_cell_measurement_theta_min      3.6160
_cell_volume                     2843.26(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -13.00   1.00    2.50    --  -43.01 -66.00 -79.00  102
  2  ω    -60.00  22.00   1.00    2.50    --  -43.01  66.00  54.00   82
  3  ω    137.00 178.00   1.00   10.00    --  112.00  66.00  54.00   41
  4  ω    113.00 140.00   1.00   10.00    --  112.00 -66.00 -79.00   27
  5  ω     40.00  72.00   1.00   10.00    --  112.00 -66.00 -79.00   32
  6  ω     93.00 118.00   1.00   10.00    --  112.00  66.00  54.00   25
  7  ω   -114.00 -16.00   1.00    2.50    --  -43.01 -57.00-180.00   98
  8  ω    -21.00  15.00   1.00    2.50    --   43.01 -77.00 150.00   36
  9  ω     -7.00  20.00   1.00    2.50    --   43.01 -77.00 -60.00   27
 10  ω      4.00  29.00   1.00    2.50    --   43.01 -66.00 -79.00   25
 11  ω     40.00  65.00   1.00    2.50    --   43.01  66.00  54.00   25
 12  ω     36.00  98.00   1.00    2.50    --   43.01-125.00-180.00   62
 13  ω     36.00 109.00   1.00   10.00    --  112.00-111.00 120.00   73
 14  ω    128.00 174.00   1.00   10.00    --  112.00  30.00   0.00   46
 15  ω     53.00 134.00   1.00   10.00    --  112.00 -45.00  60.00   81
 16  ω    105.00 178.00   1.00   10.00    --  112.00  77.00 120.00   73
 17  ω     41.00 109.00   1.00   10.00    --  112.00-111.00  60.00   68
 18  ω     85.00 110.00   1.00   10.00    --  112.00 -77.00 120.00   25
 19  ω    105.00 147.00   1.00   10.00    --  112.00 111.00-180.00   42
 20  ω     59.00  86.00   1.00   10.00    --  112.00 -45.00 120.00   27
 21  ω     37.00 108.00   1.00   10.00    --  112.00-111.00 -60.00   71
 22  ω     85.00 110.00   1.00   10.00    --  112.00  30.00   0.00   25
 23  ω     57.00 109.00   1.00   10.00    --  112.00-111.00   0.00   52
 24  ω    107.00 136.00   1.00   10.00    --  112.00  77.00 150.00   29
 25  ω     84.00 178.00   1.00   10.00    --  112.00  30.00 -90.00   94
 26  ω     55.00  92.00   1.00   10.00    --  112.00-111.00 -90.00   37
 27  ω    113.00 155.00   1.00   10.00    --  112.00 111.00  90.00   42
 28  ω    106.00 144.00   1.00   10.00    --  112.00  77.00  30.00   38
 29  ω    153.00 178.00   1.00   10.00    --  112.00  77.00  30.00   25
 30  ω     64.00  89.00   1.00   10.00    --  112.00-111.00 -30.00   25
 31  ω     38.00  63.00   1.00   10.00    --  112.00-111.00 150.00   25
 32  ω     75.00 106.00   1.00   10.00    --  112.00-111.00 150.00   31
 33  ω     52.00  96.00   1.00   10.00    --  112.00-111.00  30.00   44
 34  ω    109.00 144.00   1.00   10.00    --  112.00 111.00 150.00   35
 35  ω    131.00 177.00   1.00   10.00    --  112.00  45.00  90.00   46
 36  ω     65.00 104.00   1.00   10.00    --  112.00-111.00  90.00   39
 37  ω     87.00 113.00   1.00   10.00    --  112.00 -45.00 120.00   26
 38  ω     86.00 121.00   1.00   10.00    --  112.00  45.00  90.00   35
 39  ω     66.00 108.00   1.00   10.00    --  112.00-102.00 164.26   42
 40  ω     38.00 109.00   1.00   10.00    --  112.00-111.00-120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0597880000
_diffrn_orient_matrix_UB_12      0.1080646000
_diffrn_orient_matrix_UB_13      0.0715188000
_diffrn_orient_matrix_UB_21      0.1170948000
_diffrn_orient_matrix_UB_22      0.0206548000
_diffrn_orient_matrix_UB_23      -0.0157351000
_diffrn_orient_matrix_UB_31      -0.0196830000
_diffrn_orient_matrix_UB_32      0.0537771000
_diffrn_orient_matrix_UB_33      -0.0632672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.529
_diffrn_reflns_theta_min         2.776
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.735
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11800
_refine_ls_number_restraints     491
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0298
_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)+(0.0540P)²+2.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11293
_reflns_number_total             11800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03957a2.cif
_cod_data_source_block           mk-65-py
_cod_original_cell_volume        2843.27(12)
_cod_database_code               1564376
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C120 H138 B2 N16 Si4 U2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.549
_shelx_estimated_absorpt_t_min   0.147
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 83 electrons were 
found in a volume of 352Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C5H5N] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.753
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.47880(2) 0.88683(2) 0.42135(2) 0.03610(5) Uani 1 1 d . . . . .
Si1 Si 0.75446(10) 0.90649(9) 0.47086(7) 0.0516(2) Uani 1 1 d . . . . .
Si2 Si 0.55775(10) 0.68590(9) 0.37474(8) 0.0546(2) Uani 1 1 d . . . . .
N1 N 0.4455(3) 1.0188(2) 0.44250(18) 0.0439(6) Uani 1 1 d . . . . .
H1 H 0.408542 1.033095 0.404245 0.053 Uiso 1 1 calc R U . . .
N2 N 0.6074(3) 0.8211(3) 0.4215(2) 0.0494(7) Uani 1 1 d . . . . .
N3 N 0.3083(3) 0.7616(2) 0.46517(19) 0.0440(6) Uani 1 1 d . . . . .
N4 N 0.3044(3) 0.7999(3) 0.28023(19) 0.0474(7) Uani 1 1 d . . . . .
N5 N 0.5613(3) 0.9515(3) 0.30273(19) 0.0457(6) Uani 1 1 d . . . . .
C1 C 0.7921(4) 1.0457(3) 0.4765(3) 0.0558(9) Uani 1 1 d . . . . .
H1A H 0.789215 1.051048 0.420270 0.084 Uiso 1 1 calc R U . . .
H1B H 0.870100 1.094658 0.514261 0.084 Uiso 1 1 calc R U . . .
H1C H 0.736828 1.064181 0.497868 0.084 Uiso 1 1 calc R U . . .
C2 C 0.8499(4) 0.8722(4) 0.4131(4) 0.0743(14) Uani 1 1 d . . . . .
H2A H 0.839145 0.802081 0.412568 0.111 Uiso 1 1 calc R U . . .
H2B H 0.930781 0.925642 0.441376 0.111 Uiso 1 1 calc R U . . .
H2C H 0.829492 0.870888 0.355203 0.111 Uiso 1 1 calc R U . . .
C3 C 0.7995(4) 0.9103(4) 0.5801(3) 0.0641(11) Uani 1 1 d . . . . .
H3A H 0.743191 0.915143 0.609174 0.096 Uiso 1 1 calc R U . . .
H3B H 0.875542 0.972286 0.609746 0.096 Uiso 1 1 calc R U . . .
H3C H 0.803646 0.845327 0.579129 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6219(5) 0.6263(4) 0.4379(4) 0.0828(17) Uani 1 1 d . . . . .
H4A H 0.703644 0.653645 0.440362 0.124 Uiso 1 1 calc R U . . .
H4B H 0.580985 0.548819 0.411598 0.124 Uiso 1 1 calc R U . . .
H4C H 0.614817 0.645355 0.495001 0.124 Uiso 1 1 calc R U . . .
C5 C 0.3991(4) 0.6109(3) 0.3624(3) 0.0615(11) Uani 1 1 d . . . . .
H5A H 0.386964 0.610006 0.417367 0.092 Uiso 1 1 calc R U . . .
H5B H 0.367362 0.537793 0.324466 0.092 Uiso 1 1 calc R U . . .
H5C H 0.360152 0.645716 0.338922 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5783(5) 0.6490(4) 0.2674(3) 0.0725(14) Uani 1 1 d . . . . .
H6A H 0.538810 0.672483 0.230372 0.109 Uiso 1 1 calc R U . . .
H6B H 0.545913 0.571657 0.244058 0.109 Uiso 1 1 calc R U . . .
H6C H 0.660840 0.683498 0.271809 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3394(4) 0.7546(3) 0.5405(3) 0.0551(9) Uani 1 1 d . . . . .
H7 H 0.419302 0.789553 0.569386 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2617(4) 0.6995(4) 0.5787(3) 0.0631(11) Uani 1 1 d . . . . .
H8 H 0.288094 0.696338 0.632282 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1446(4) 0.6487(4) 0.5379(3) 0.0587(10) Uani 1 1 d . . . . .
H9 H 0.088887 0.612823 0.563602 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1115(4) 0.6519(3) 0.4585(3) 0.0529(9) Uani 1 1 d . . . . .
H10 H 0.032188 0.615919 0.427693 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1943(3) 0.7076(3) 0.4247(2) 0.0478(8) Uani 1 1 d . . . . .
H11 H 0.170160 0.708213 0.369801 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3053(4) 0.7398(3) 0.2088(3) 0.0550(9) Uani 1 1 d . . . . .
H12 H 0.350118 0.704426 0.211386 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2433(5) 0.7273(4) 0.1309(3) 0.0675(12) Uani 1 1 d . . . . .
H13 H 0.246478 0.684532 0.081152 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1780(5) 0.7763(4) 0.1260(3) 0.0657(12) Uani 1 1 d . . . . .
H14 H 0.135271 0.768724 0.073050 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1747(4) 0.8367(4) 0.1987(3) 0.0626(11) Uani 1 1 d . . . . .
H15 H 0.129825 0.872099 0.197396 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2380(4) 0.8451(4) 0.2741(3) 0.0573(9) Uani 1 1 d . . . . .
H16 H 0.233773 0.885571 0.324493 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5447(4) 1.0250(4) 0.2792(3) 0.0575(10) Uani 1 1 d . . . . .
H17 H 0.503602 1.054311 0.307252 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5838(5) 1.0612(4) 0.2165(3) 0.0624(11) Uani 1 1 d . . . . .
H18 H 0.569014 1.113339 0.201817 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6437(4) 1.0210(5) 0.1764(3) 0.0677(12) Uani 1 1 d . . . . .
H19 H 0.672714 1.045517 0.133819 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6612(6) 0.9464(7) 0.1975(5) 0.095(2) Uani 1 1 d . . . . .
H20 H 0.700595 0.915366 0.168775 0.114 Uiso 1 1 calc R U . . .
C21 C 0.6208(6) 0.9142(5) 0.2627(4) 0.0773(15) Uani 1 1 d . . . . .
H21 H 0.636800 0.863432 0.278894 0.093 Uiso 1 1 calc R U . . .
N6 N 0.5575(6) 0.7957(5) 0.7027(4) 0.108(2) Uani 1 1 d . . . . .
C22 C 0.5662(8) 0.7138(7) 0.6619(6) 0.110(2) Uani 1 1 d . . . . .
H22 H 0.501824 0.660855 0.615870 0.131 Uiso 1 1 calc R U . . .
C23 C 0.6580(8) 0.6968(7) 0.6787(7) 0.117(3) Uani 1 1 d . . . . .
H23 H 0.657834 0.634303 0.647261 0.141 Uiso 1 1 calc R U . . .
C24 C 0.7517(8) 0.7763(7) 0.7445(7) 0.114(2) Uani 1 1 d . . . . .
H24 H 0.818198 0.768531 0.759775 0.137 Uiso 1 1 calc R U . . .
C25 C 0.7500(9) 0.8626(9) 0.7862(6) 0.118(3) Uani 1 1 d . . . . .
H25 H 0.814640 0.917002 0.831467 0.142 Uiso 1 1 calc R U . . .
C26 C 0.6527(7) 0.8731(7) 0.7632(5) 0.100(2) Uani 1 1 d . . . . .
H26 H 0.653322 0.937228 0.791271 0.120 Uiso 1 1 calc R U . . .
N7 N 0.9469(7) 0.9151(6) 0.0684(5) 0.111(2) Uani 1 1 d . . . . .
C27 C 0.9074(5) 0.8114(5) 0.0540(4) 0.0763(13) Uani 1 1 d . . . . .
H27 H 0.901049 0.767031 0.001039 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8764(5) 0.7683(5) 0.1139(4) 0.0759(13) Uani 1 1 d . . . . .
H28 H 0.848007 0.694169 0.102245 0.091 Uiso 1 1 calc R U . . .
C29 C 0.8853(5) 0.8304(5) 0.1909(4) 0.0750(13) Uani 1 1 d . . . . .
H29 H 0.864117 0.799279 0.232520 0.090 Uiso 1 1 calc R U . . .
C30 C 0.9226(6) 0.9313(5) 0.2073(5) 0.0864(16) Uani 1 1 d . . . . .
H30 H 0.927185 0.974028 0.260335 0.104 Uiso 1 1 calc R U . . .
C31 C 0.9551(8) 0.9756(6) 0.1484(6) 0.111(2) Uani 1 1 d . . . . .
H31 H 0.984435 1.050057 0.161717 0.133 Uiso 1 1 calc R U . . .
C32 C 1.0656(3) 0.3957(3) 0.1405(2) 0.0422(7) Uani 1 1 d . . . . .
C33 C 1.0457(4) 0.4200(3) 0.0672(2) 0.0489(8) Uani 1 1 d . . . . .
H33 H 0.971479 0.410947 0.044225 0.059 Uiso 1 1 calc R U . . .
C34 C 1.1300(5) 0.4566(4) 0.0267(3) 0.0614(10) Uani 1 1 d . . . . .
H34 H 1.112720 0.472983 -0.022374 0.074 Uiso 1 1 calc R U . . .
C35 C 1.2375(5) 0.4694(4) 0.0570(4) 0.0691(12) Uani 1 1 d . . . . .
H35 H 1.295123 0.494484 0.029454 0.083 Uiso 1 1 calc R U . . .
C36 C 1.2608(4) 0.4453(4) 0.1278(3) 0.0652(11) Uani 1 1 d . . . . .
H36 H 1.334919 0.453042 0.149102 0.078 Uiso 1 1 calc R U . . .
C37 C 1.1762(3) 0.4093(3) 0.1693(3) 0.0524(8) Uani 1 1 d . . . . .
H37 H 1.194906 0.393776 0.218521 0.063 Uiso 1 1 calc R U . . .
C38 C 1.0027(3) 0.3232(3) 0.2670(2) 0.0398(7) Uani 1 1 d . . . . .
C39 C 1.0927(3) 0.4050(3) 0.3370(2) 0.0469(8) Uani 1 1 d . . . . .
H39 H 1.130497 0.474506 0.333955 0.056 Uiso 1 1 calc R U . . .
C40 C 1.1284(4) 0.3884(4) 0.4102(3) 0.0543(9) Uani 1 1 d . . . . .
H40 H 1.189960 0.445661 0.455806 0.065 Uiso 1 1 calc R U . . .
C41 C 1.0742(4) 0.2878(4) 0.4167(3) 0.0566(9) Uani 1 1 d . . . . .
H41 H 1.097699 0.275708 0.466685 0.068 Uiso 1 1 calc R U . . .
C42 C 0.9862(4) 0.2064(3) 0.3498(3) 0.0563(9) Uani 1 1 d . . . . .
H42 H 0.948416 0.137282 0.353522 0.068 Uiso 1 1 calc R U . . .
C43 C 0.9515(4) 0.2237(3) 0.2763(2) 0.0471(8) Uani 1 1 d . . . . .
H43 H 0.890736 0.165418 0.230765 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8542(3) 0.2445(3) 0.1104(2) 0.0445(7) Uani 1 1 d . . . . .
C45 C 0.8723(4) 0.1594(3) 0.0716(2) 0.0483(8) Uani 1 1 d . . . . .
H45 H 0.946096 0.164915 0.089320 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7861(4) 0.0678(3) 0.0084(3) 0.0589(10) Uani 1 1 d . . . . .
H46 H 0.801370 0.011866 -0.015899 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6786(4) 0.0579(4) -0.0192(3) 0.0672(12) Uani 1 1 d . . . . .
H47 H 0.619278 -0.005115 -0.061893 0.081 Uiso 1 1 calc R U . . .
C48 C 0.6575(4) 0.1393(4) 0.0153(3) 0.0675(12) Uani 1 1 d . . . . .
H48 H 0.583933 0.133490 -0.004278 0.081 Uiso 1 1 calc R U . . .
C49 C 0.7440(4) 0.2310(4) 0.0793(3) 0.0559(9) Uani 1 1 d . . . . .
H49 H 0.727377 0.286317 0.102661 0.067 Uiso 1 1 calc R U . . .
C50 C 0.9222(3) 0.4412(3) 0.2195(2) 0.0402(7) Uani 1 1 d . . . . .
C51 C 0.8379(4) 0.4183(3) 0.2629(3) 0.0510(8) Uani 1 1 d . . . . .
H51 H 0.803102 0.350111 0.268629 0.061 Uiso 1 1 calc R U . . .
C52 C 0.8036(4) 0.4913(4) 0.2978(3) 0.0594(10) Uani 1 1 d . . . . .
H52 H 0.746432 0.472576 0.326613 0.071 Uiso 1 1 calc R U . . .
C53 C 0.8526(4) 0.5913(4) 0.2906(3) 0.0605(10) Uani 1 1 d . . . . .
H53 H 0.828693 0.641280 0.313474 0.073 Uiso 1 1 calc R U . . .
C54 C 0.9370(4) 0.6171(3) 0.2496(3) 0.0553(9) Uani 1 1 d . . . . .
H54 H 0.972093 0.686014 0.245075 0.066 Uiso 1 1 calc R U . . .
C55 C 0.9712(3) 0.5440(3) 0.2148(2) 0.0461(7) Uani 1 1 d . . . . .
H55 H 1.029598 0.564136 0.187105 0.055 Uiso 1 1 calc R U . . .
B1 B 0.9615(3) 0.3508(3) 0.1840(2) 0.0400(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -1 0.1724
1 -1 2 0.0315
1 1 0 0.1660
-1 -1 2 0.1461
-1 0 1 0.1140
0 -1 2 0.0944
0 1 -2 0.1115
2 -2 -1 0.0347
0 0 -1 0.0466
0 0 1 0.0571
-3 3 -5 0.0455
-5 -2 -2 0.1454
0 1 -1 0.1373
5 -3 -3 0.0625
-3 5 -4 0.0835
-1 1 0 0.0509
-5 4 1 0.0508
-3 2 5 0.0473
3 -2 -5 0.0557
-2 5 0 0.0974
-5 2 9 0.0493
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 U1 37.02(8) . 2_676 ?
N1 U1 U1 35.44(8) 2_676 2_676 ?
N1 U1 N1 72.47(13) . 2_676 ?
N1 U1 N2 150.08(13) . . ?
N1 U1 N2 93.05(12) 2_676 . ?
N1 U1 N3 98.21(11) . . ?
N1 U1 N3 85.34(11) 2_676 . ?
N1 U1 N4 149.59(11) 2_676 . ?
N1 U1 N4 84.52(11) . . ?
N1 U1 N5 84.22(11) . . ?
N1 U1 N5 124.05(11) 2_676 . ?
N2 U1 U1 124.11(9) . 2_676 ?
N2 U1 N3 106.74(11) . . ?
N2 U1 N4 116.11(12) . . ?
N2 U1 N5 82.69(11) . . ?
N3 U1 U1 92.03(7) . 2_676 ?
N3 U1 N4 78.42(10) . . ?
N3 U1 N5 149.23(10) . . ?
N4 U1 U1 119.12(8) . 2_676 ?
N5 U1 U1 107.00(7) . 2_676 ?
N5 U1 N4 71.26(10) . . ?
N2 Si1 C1 110.39(19) . . ?
N2 Si1 C2 113.3(2) . . ?
N2 Si1 C3 112.9(2) . . ?
C1 Si1 C2 105.6(2) . . ?
C3 Si1 C1 106.9(2) . . ?
C3 Si1 C2 107.2(3) . . ?
N2 Si2 C4 114.8(2) . . ?
N2 Si2 C5 109.46(19) . . ?
N2 Si2 C6 113.9(2) . . ?
C4 Si2 C5 104.0(3) . . ?
C4 Si2 C6 106.9(3) . . ?
C5 Si2 C6 107.1(2) . . ?
U1 N1 U1 107.53(13) . 2_676 ?
U1 N1 H1 126.2 2_676 . ?
U1 N1 H1 126.2 . . ?
Si1 N2 U1 120.13(17) . . ?
Si2 N2 U1 120.04(18) . . ?
Si2 N2 Si1 119.82(19) . . ?
C7 N3 U1 114.1(3) . . ?
C7 N3 C11 116.4(3) . . ?
C11 N3 U1 129.4(2) . . ?
C12 N4 U1 121.7(3) . . ?
C16 N4 U1 117.4(3) . . ?
C16 N4 C12 117.1(4) . . ?
C17 N5 U1 120.9(3) . . ?
C21 N5 U1 123.3(3) . . ?
C21 N5 C17 115.7(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7 118.2 . . ?
N3 C7 C8 123.6(4) . . ?
C8 C7 H7 118.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
N3 C11 C10 123.6(4) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N4 C12 H12 118.9 . . ?
N4 C12 C13 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(5) . . ?
C16 C15 H15 120.8 . . ?
N4 C16 C15 123.8(4) . . ?
N4 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N5 C17 H17 118.0 . . ?
N5 C17 C18 124.0(4) . . ?
C18 C17 H17 118.0 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(5) . . ?
C21 C20 H20 120.4 . . ?
N5 C21 C20 123.1(5) . . ?
N5 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C22 N6 C26 115.6(7) . . ?
N6 C22 H22 116.7 . . ?
N6 C22 C23 126.5(10) . . ?
C23 C22 H22 116.7 . . ?
C22 C23 H23 122.2 . . ?
C22 C23 C24 115.6(8) . . ?
C24 C23 H23 122.2 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(9) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(10) . . ?
C26 C25 H25 120.5 . . ?
N6 C26 C25 122.2(8) . . ?
N6 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C27 N7 C31 116.2(6) . . ?
N7 C27 H27 119.6 . . ?
N7 C27 C28 120.9(6) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(6) . . ?
C31 C30 H30 120.2 . . ?
N7 C31 H31 118.9 . . ?
C30 C31 N7 122.2(7) . . ?
C30 C31 H31 118.9 . . ?
C33 C32 B1 120.2(3) . . ?
C37 C32 C33 114.9(4) . . ?
C37 C32 B1 124.9(3) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.9(4) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 122.2(4) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 B1 119.6(3) . . ?
C43 C38 C39 115.2(3) . . ?
C43 C38 B1 125.1(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.7(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 118.8 . . ?
C42 C43 C38 122.5(4) . . ?
C42 C43 H43 118.8 . . ?
C45 C44 B1 119.3(3) . . ?
C49 C44 C45 115.1(4) . . ?
C49 C44 B1 125.5(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.4(4) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.7 . . ?
C48 C49 C44 122.5(5) . . ?
C48 C49 H49 118.7 . . ?
C51 C50 B1 119.1(3) . . ?
C55 C50 C51 115.4(3) . . ?
C55 C50 B1 125.3(3) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.7(4) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(4) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 119.0 . . ?
C54 C55 C50 122.0(4) . . ?
C54 C55 H55 119.0 . . ?
C32 B1 C38 111.8(3) . . ?
C32 B1 C44 106.0(3) . . ?
C32 B1 C50 111.3(3) . . ?
C38 B1 C50 105.0(3) . . ?
C44 B1 C38 111.6(3) . . ?
C44 B1 C50 111.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.5184(2) 2_676 ?
U1 N1 2.222(3) 2_676 ?
U1 N1 2.140(3) . ?
U1 N2 2.306(3) . ?
U1 N3 2.600(3) . ?
U1 N4 2.683(3) . ?
U1 N5 2.635(3) . ?
Si1 N2 1.747(4) . ?
Si1 C1 1.870(4) . ?
Si1 C2 1.885(5) . ?
Si1 C3 1.855(5) . ?
Si2 N2 1.738(4) . ?
Si2 C4 1.870(5) . ?
Si2 C5 1.877(4) . ?
Si2 C6 1.883(5) . ?
N1 H1 0.8800 . ?
N3 C7 1.335(5) . ?
N3 C11 1.350(5) . ?
N4 C12 1.334(5) . ?
N4 C16 1.324(6) . ?
N5 C17 1.332(6) . ?
N5 C21 1.327(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.356(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.336(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(8) . ?
C21 H21 0.9500 . ?
N6 C22 1.305(10) . ?
N6 C26 1.342(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.316(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(11) . ?
C26 H26 0.9500 . ?
N7 C27 1.334(9) . ?
N7 C31 1.405(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.357(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.294(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.354(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(5) . ?
C32 C37 1.397(6) . ?
C32 B1 1.639(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.404(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(5) . ?
C38 C43 1.394(5) . ?
C38 B1 1.649(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.409(6) . ?
C44 C49 1.399(6) . ?
C44 B1 1.645(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.408(5) . ?
C50 C55 1.403(5) . ?
C50 B1 1.652(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(6) . ?
C55 H55 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N3 C7 C8 174.7(4) . . . . ?
U1 N3 C11 C10 -173.4(3) . . . . ?
U1 N4 C12 C13 -155.3(4) . . . . ?
U1 N4 C16 C15 155.8(4) . . . . ?
U1 N5 C17 C18 -178.8(4) . . . . ?
U1 N5 C21 C20 177.8(6) . . . . ?
N3 C7 C8 C9 -0.5(8) . . . . ?
N4 C12 C13 C14 -0.7(8) . . . . ?
N5 C17 C18 C19 -0.6(8) . . . . ?
C1 Si1 N2 U1 -24.4(3) . . . . ?
C1 Si1 N2 Si2 157.2(2) . . . . ?
C2 Si1 N2 U1 -142.7(3) . . . . ?
C2 Si1 N2 Si2 39.0(3) . . . . ?
C3 Si1 N2 U1 95.2(2) . . . . ?
C3 Si1 N2 Si2 -83.2(3) . . . . ?
C4 Si2 N2 U1 -135.0(3) . . . . ?
C4 Si2 N2 Si1 43.4(4) . . . . ?
C5 Si2 N2 U1 -18.5(3) . . . . ?
C5 Si2 N2 Si1 159.8(2) . . . . ?
C6 Si2 N2 U1 101.4(3) . . . . ?
C6 Si2 N2 Si1 -80.3(3) . . . . ?
C7 N3 C11 C10 3.2(6) . . . . ?
C7 C8 C9 C10 2.9(8) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C9 C10 C11 N3 -0.8(7) . . . . ?
C11 N3 C7 C8 -2.5(7) . . . . ?
C12 N4 C16 C15 -2.7(7) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C14 C15 C16 N4 1.7(8) . . . . ?
C16 N4 C12 C13 2.2(7) . . . . ?
C17 N5 C21 C20 -2.1(9) . . . . ?
C17 C18 C19 C20 1.2(9) . . . . ?
C18 C19 C20 C21 -2.2(11) . . . . ?
C19 C20 C21 N5 2.8(12) . . . . ?
C21 N5 C17 C18 1.1(7) . . . . ?
N6 C22 C23 C24 -1.7(16) . . . . ?
C22 N6 C26 C25 -5.7(14) . . . . ?
C22 C23 C24 C25 -0.9(15) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C24 C25 C26 N6 3.6(15) . . . . ?
C26 N6 C22 C23 4.9(15) . . . . ?
N7 C27 C28 C29 -0.4(10) . . . . ?
C27 N7 C31 C30 -1.4(13) . . . . ?
C27 C28 C29 C30 0.8(10) . . . . ?
C28 C29 C30 C31 -1.4(11) . . . . ?
C29 C30 C31 N7 1.8(13) . . . . ?
C31 N7 C27 C28 0.7(11) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C33 C32 C37 C36 0.4(6) . . . . ?
C33 C32 B1 C38 177.7(3) . . . . ?
C33 C32 B1 C44 55.9(4) . . . . ?
C33 C32 B1 C50 -65.2(4) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
C35 C36 C37 C32 0.5(7) . . . . ?
C37 C32 C33 C34 -1.1(6) . . . . ?
C37 C32 B1 C38 0.1(5) . . . . ?
C37 C32 B1 C44 -121.7(4) . . . . ?
C37 C32 B1 C50 117.2(4) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C38 C43 C42 0.5(6) . . . . ?
C39 C38 B1 C32 62.4(4) . . . . ?
C39 C38 B1 C44 -179.1(3) . . . . ?
C39 C38 B1 C50 -58.4(4) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C41 C42 C43 C38 -0.6(7) . . . . ?
C43 C38 C39 C40 0.1(6) . . . . ?
C43 C38 B1 C32 -120.7(4) . . . . ?
C43 C38 B1 C44 -2.2(5) . . . . ?
C43 C38 B1 C50 118.4(4) . . . . ?
C44 C45 C46 C47 0.6(6) . . . . ?
C45 C44 C49 C48 0.9(6) . . . . ?
C45 C44 B1 C32 57.8(4) . . . . ?
C45 C44 B1 C38 -64.1(4) . . . . ?
C45 C44 B1 C50 178.9(3) . . . . ?
C45 C46 C47 C48 0.8(7) . . . . ?
C46 C47 C48 C49 -1.3(7) . . . . ?
C47 C48 C49 C44 0.5(7) . . . . ?
C49 C44 C45 C46 -1.4(6) . . . . ?
C49 C44 B1 C32 -119.8(4) . . . . ?
C49 C44 B1 C38 118.3(4) . . . . ?
C49 C44 B1 C50 1.4(5) . . . . ?
C50 C51 C52 C53 0.0(7) . . . . ?
C51 C50 C55 C54 -1.1(6) . . . . ?
C51 C50 B1 C32 -176.6(3) . . . . ?
C51 C50 B1 C38 -55.4(4) . . . . ?
C51 C50 B1 C44 65.5(4) . . . . ?
C51 C52 C53 C54 -1.1(7) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
C53 C54 C55 C50 0.1(7) . . . . ?
C55 C50 C51 C52 1.1(6) . . . . ?
C55 C50 B1 C32 -0.8(5) . . . . ?
C55 C50 B1 C38 120.4(4) . . . . ?
C55 C50 B1 C44 -118.8(4) . . . . ?
B1 C32 C33 C34 -178.9(4) . . . . ?
B1 C32 C37 C36 178.1(4) . . . . ?
B1 C38 C39 C40 177.2(4) . . . . ?
B1 C38 C43 C42 -176.5(4) . . . . ?
B1 C44 C45 C46 -179.2(3) . . . . ?
B1 C44 C49 C48 178.5(4) . . . . ?
B1 C50 C51 C52 177.2(4) . . . . ?
B1 C50 C55 C54 -177.0(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 2.0000 -1.0000 0.2044 0.1741 0.1511
1.0000 -1.0000 2.0000 0.0948 0.0650 -0.2000
1.0000 1.0000 -0.0000 0.1679 0.1377 0.0341
-1.0000 -1.0000 2.0000 -0.0248 -0.1692 -0.1606
-1.0000 -0.0000 1.0000 0.0117 -0.1328 -0.0436
-0.0000 -1.0000 2.0000 0.0350 -0.0521 -0.1803
0.0000 1.0000 -2.0000 -0.0350 0.0521 0.1803
2.0000 -2.0000 -1.0000 -0.1681 0.2086 -0.0837
0.0000 -0.0000 -1.0000 -0.0715 0.0157 0.0633
-0.0000 0.0000 1.0000 0.0715 -0.0157 -0.0633
-3.0000 3.0000 -5.0000 -0.2128 -0.2106 0.5367
-5.0000 -2.0000 -2.0000 -0.6581 -0.5953 0.1174
-0.0000 1.0000 -1.0000 0.0365 0.0364 0.1170
5.0000 -3.0000 -3.0000 -0.2398 0.5707 -0.0699
-3.0000 5.0000 -4.0000 0.0749 -0.1851 0.5810
-1.0000 1.0000 -0.0000 0.0483 -0.0964 0.0735
-5.0000 4.0000 1.0000 0.2048 -0.5186 0.2503
-3.0000 2.0000 5.0000 0.3944 -0.3887 -0.1497
3.0000 -2.0000 -5.0000 -0.3944 0.3887 0.1497
-2.0000 5.0000 -0.0000 0.4207 -0.1309 0.3083
-5.1480 2.2064 9.3925 0.6024 -0.7050 -0.3743
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 0.500 0.500 1.000 351.7 82.7 '2 py'
