#------------------------------------------------------------------------------
#$Date: 2021-12-16 00:59:15 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129387.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_7129387
loop_
_publ_author_name
'Kapuscinski, Szymon'
'Hietsoi, Oleksandr'
'Pietrzak, Anna'
'Friedli, Andrienne C.'
'Kaszynski, Piotr'
_publ_section_title
;
 [closo-B10H8-1,10-(COOH)2]2-: A building block for functional materials?
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06485A
_journal_year                    2022
_chemical_formula_moiety         'C6 H18 B10 O4, 2(C8 H20 N)'
_chemical_formula_sum            'C22 H58 B10 N2 O4'
_chemical_formula_weight         522.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-05-05 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1637(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.45359(6)
_cell_length_b                   10.53655(5)
_cell_length_c                   18.37001(7)
_cell_measurement_reflns_used    58909
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.3070
_cell_measurement_theta_min      2.6900
_cell_volume                     3159.84(2)
_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-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00   1.00   0.50   10.00    --    0.00  -8.00  52.63  134
  2  ω    -49.00 -17.00   0.50   10.00    --    6.00 133.00 139.59   64
  3  ω     -7.00  18.00   0.50   10.00    --   26.00  96.00  15.42   50
  4  ω      4.00  30.00   0.50   10.00    --   30.00  85.00 -92.91   52
  5  ω    -22.00   4.00   0.50   10.00    --   34.00 -50.00-153.92   52
  6  ω      7.00  38.00   0.50   10.00    --   34.00 -50.00-153.92   62
  7  ω     13.00  38.00   0.50   10.00    --   38.00  82.00-126.98   50
  8  ω     16.00  41.00   0.50   10.00    --   38.00  78.00-171.54   50
  9  ω     13.00  40.00   0.50   10.00    --   38.00  82.00 145.44   54
 10  ω     13.00  38.00   0.50   10.00    --   38.00  82.00  64.00   50
 11  ω     14.00  42.00   0.50   10.00    --   38.00  81.00 112.06   56
 12  ω     13.00  38.00   0.50   10.00    --   38.00  82.00  -3.18   50
 13  ω     14.00  39.00   0.50   10.00    --   38.00  81.00 -59.53   50
 14  ω    -20.00  44.00   0.50   10.00    --   42.00 -41.00 137.31  128
 15  ω    -18.00  48.00   0.50   10.00    --   42.00 -60.00 -45.28  132
 16  ω     30.00  72.00   0.50   10.00    --   50.00  74.00  42.92   84
 17  ω     30.00  59.00   0.50   10.00    --   50.00  74.00 -11.27   58
 18  ω     32.00  58.00   0.50   10.00    --   50.00  72.00 -70.65   52
 19  ω     34.00  59.00   0.50   10.00    --   54.00  74.00 -47.34   50
 20  ω     34.00  59.00   0.50   10.00    --   54.00  74.00 138.45   50
 21  ω     34.00  60.00   0.50   10.00    --   54.00  74.00-145.55   52
 22  ω     -8.00  57.00   0.50   10.00    --   54.00 -47.00 -28.84  130
 23  ω     90.00 116.00   0.50   10.00    --   54.00  74.00 -47.34   52
 24  ω     38.00  64.00   0.50   10.00    --   58.00  74.00  79.13   52
 25  ω     40.00  65.00   0.50   10.00    --   58.00  72.00 160.89   50
 26  ω     38.00  63.00   0.50   10.00    --   58.00  74.00-179.01   50
 27  ω     38.00  64.00   0.50   10.00    --   58.00  74.00 104.22   52
 28  ω     90.00 117.00   0.50   10.00    --   58.00  74.00 104.22   54
 29  ω     38.00  68.00   0.50   10.00    --   58.00  74.00  -1.52   60
 30  ω     40.00  91.00   0.50   10.00    --   58.00  73.00 -94.76  102
 31  ω     42.00  77.00   0.50   10.00    --   62.00  74.00-129.60   70
 32  ω     44.00  79.00   0.50   10.00    --   62.00  72.00-155.31   70
 33  ω     42.00  69.00   0.50   10.00    --   62.00  74.00  50.84   54
 34  ω     82.00 108.00   0.50   10.00    --   62.00  74.00-129.60   52
 35  ω     54.00  89.00   0.50   10.00    --   66.00  65.00 134.77   70
 36  ω     48.00  73.00   0.50   10.00    --   66.00  73.00 -31.35   50
 37  ω     99.00 130.00   0.50   10.00    --   70.00  73.00-109.28   62
 38  ω     52.00  81.00   0.50   10.00    --   70.00  73.00-109.28   58
 39  ω     52.00  85.00   0.50   10.00    --   70.00  72.00 -70.62   66
 40  ω     53.00  78.00   0.50   10.00    --   70.00  69.00 167.37   50
 41  ω    106.00 132.00   0.50   10.00    --   70.00  72.00 -70.62   52
 42  ω     57.00  83.00   0.50   10.00    --   74.00  72.00 -33.56   52
 43  ω     58.00  86.00   0.50   10.00    --   74.00  70.00 176.47   56
 44  ω     60.00  87.00   0.50   10.00    --   74.00  68.00 108.09   54
 45  ω     61.00  87.00   0.50   10.00    --   78.00  73.00  62.47   52
 46  ω     66.00  91.00   0.50   10.00    --   78.00  62.00 -42.04   50
 47  ω     63.00  88.00   0.50   10.00    --   78.00  67.00 -10.09   50
 48  ω     67.00  99.00   0.50   10.00    --   78.00  62.00 -98.44   64
 49  ω     61.00  87.00   0.50   10.00    --   78.00  72.00  -1.30   52
 50  ω    112.00 138.00   0.50   10.00    --   78.00  73.00  62.47   52
 51  ω     73.00  99.00   0.50   10.00    --   82.00  56.00  95.38   52
 52  ω     80.00 106.00   0.50   10.00    --   86.00  53.00  66.45   52
 53  ω    108.00 145.00   0.50   10.00    --   86.00  74.00  13.20   74
 54  ω     66.00 102.00   0.50   10.00    --   86.00  74.00  13.20   72
 55  ω     70.00 130.00   0.50   10.00    --   86.00  68.00  -9.97  120
 56  ω    132.00 162.00   0.50   10.00    --  102.85  70.00 104.54   60
 57  ω     92.00 165.00   0.50   10.00    --  102.85  61.00-120.00  146
 58  ω     86.00 117.00   0.50   10.00    --  102.85  70.00 104.54   62
 59  ω     91.00 162.00   0.50   10.00    --  102.85  61.00 -60.00  142
 60  ω     46.00 121.00   0.50   10.00    --  102.85-137.00 179.00  150
 61  ω     91.00 118.00   0.50   10.00    --  102.85  61.00 150.00   54
 62  ω     92.00 165.00   0.50   10.00    --  102.85  61.00-150.00  146
 63  ω     93.00 165.00   0.50   10.00    --  102.85  61.00 -30.00  144
 64  ω     91.00 161.00   0.50   10.00    --  102.85  61.00 -90.00  140
 65  ω     80.00 111.00   0.50   10.00    --  102.85-125.00-120.00   62
 66  ω     41.00  66.00   0.50   10.00    --  102.85-125.00-120.00   50
 67  ω     57.00 115.00   0.50   10.00    --  102.85 -61.00   0.00  116
 68  ω     83.00 143.00   0.50   10.00    --  102.85  74.00-177.55  120
 69  ω    129.00 165.00   0.50   10.00    --  102.85  45.00 150.00   72
 70  ω    100.00 126.00   0.50   10.00    --  102.85  45.00 150.00   52
 71  ω     40.00  98.00   0.50   10.00    --  102.85-125.00 -30.00  116
 72  ω     92.00 118.00   0.50   10.00    --  102.85  61.00  60.00   52
 73  ω     50.00  99.00   0.50   10.00    --  102.85 -45.00 120.00   98
 74  ω     40.00  99.00   0.50   10.00    --  102.85 -45.00 -60.00  118
 75  ω     41.00  98.00   0.50   10.00    --  102.85 -45.00-180.00  114
 76  ω    133.00 160.00   0.50   10.00    --  102.85  61.00  90.00   54
 77  ω     91.00 117.00   0.50   10.00    --  102.85  61.00  90.00   52
 78  ω    109.00 154.00   0.50   10.00    --  102.85 125.00 -90.00   90
 79  ω     51.00 106.00   0.50   10.00    --  102.85 -95.00 -90.00  110
 80  ω     41.00 114.00   0.50   10.00    --  102.85 -77.00 -30.00  146
 81  ω     44.00  89.00   0.50   10.00    --  102.85 -30.00   0.00   90
 82  ω     91.00 163.00   0.50   10.00    --  102.85  61.00  30.00  144
 83  ω     75.00 106.00   0.50   10.00    --  102.85 -61.00 150.00   62
 84  ω    134.00 165.00   0.50   10.00    --  102.85  61.00-180.00   62
 85  ω    127.00 165.00   0.50   10.00    --  102.85  61.00  60.00   76
 86  ω     91.00 116.00   0.50   10.00    --  102.85  61.00-180.00   50
 87  ω     43.00  68.00   0.50   10.00    --  102.85 -61.00 150.00   50
 88  ω     80.00 106.00   0.50   10.00    --  102.85 -95.00 120.00   52
 89  ω     37.00  62.00   0.50   10.00    --  102.85 -95.00 120.00   50
 90  ω    137.00 164.00   0.50   10.00    --  102.85  61.00 120.00   54
 91  ω     42.00  75.00   0.50   10.00    --  102.85 -95.00 -30.00   66
 92  ω     79.00 105.00   0.50   10.00    --  102.85 -95.00 -30.00   52
 93  ω     93.00 119.00   0.50   10.00    --  102.85  61.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0369512000
_diffrn_orient_matrix_UB_12      -0.0072535000
_diffrn_orient_matrix_UB_13      -0.0729449000
_diffrn_orient_matrix_UB_21      -0.0859588000
_diffrn_orient_matrix_UB_22      0.0180115000
_diffrn_orient_matrix_UB_23      -0.0426883000
_diffrn_orient_matrix_UB_31      0.0124742000
_diffrn_orient_matrix_UB_32      0.1448565000
_diffrn_orient_matrix_UB_33      0.0016983000
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.570
_diffrn_reflns_theta_min         2.707
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_preparation       'isolated from EtOH/DCM'
_exptl_crystal_recrystallization_method 'isolated from EtOH/DCM'
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+1.6450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6407
_reflns_number_total             6577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06485a2.cif
_cod_data_source_block           sk_012_d
_cod_database_code               7129387
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C22H54B10N2O4
_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   0.920
_shelx_estimated_absorpt_t_min   0.850
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C17 \\sim N2-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 N2-C18 \\sim N2-C18A
 with sigma of 0.04
 N2-C15 \\sim N2-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 N2-C16 \\sim N2-C16A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C17A \\sim C18A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C15 \\sim C16 \\sim C15A \\sim C16A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O1 \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C17A) = Uanis(C17)
4. Rigid body (RIGU) restrains
 C17, C18, C17A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16, C15A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
 Sof(O1A)=1-FVAR(3)
 Sof(O1)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,
 H13B), C19(H19A,H19B), C21(H21A,H21B), C15(H15A,H15B), C17(H17A,H17B),
 C15A(H15C,H15D), C17A(H17C,H17D)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C16A(H16D,H16E,H16F),
 C18A(H18D,H18E,H18F)
6.c Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9)
;
_olex2_submission_original_sample_id 'SK-Et diester'
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.728
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O2 O 0.18305(8) 0.23000(10) 0.94886(5) 0.0379(3) Uani 1 1 d . . . . .
O3 O 0.36630(8) 0.56932(13) 0.60247(6) 0.0503(3) Uani 1 1 d . . . . .
O4 O 0.25855(7) 0.69728(10) 0.59846(6) 0.0372(3) Uani 1 1 d . . . . .
C1 C 0.19256(8) 0.35697(13) 0.94808(7) 0.0268(3) Uani 1 1 d D . . . .
C2 C 0.17833(10) 0.16798(15) 1.01879(8) 0.0343(3) Uani 1 1 d . . . . .
H2A H 0.182180 0.232566 1.058210 0.041 Uiso 1 1 calc R U . . .
H2B H 0.225115 0.108964 1.029487 0.041 Uiso 1 1 calc R U . . .
C3 C 0.09975(10) 0.09590(16) 1.01795(9) 0.0385(3) Uani 1 1 d . . . . .
H3A H 0.094979 0.033980 0.977843 0.058 Uiso 1 1 calc R U . . .
H3B H 0.053503 0.155092 1.010695 0.058 Uiso 1 1 calc R U . . .
H3C H 0.099357 0.051487 1.064780 0.058 Uiso 1 1 calc R U . . .
C4 C 0.30644(8) 0.60314(13) 0.63059(7) 0.0263(3) Uani 1 1 d . . . . .
C5 C 0.27890(10) 0.74988(16) 0.52989(8) 0.0380(3) Uani 1 1 d . . . . .
H5A H 0.339203 0.753201 0.531271 0.046 Uiso 1 1 calc R U . . .
H5B H 0.257748 0.837765 0.524351 0.046 Uiso 1 1 calc R U . . .
C6 C 0.24354(15) 0.6729(2) 0.46546(10) 0.0598(6) Uani 1 1 d . . . . .
H6A H 0.254091 0.715312 0.420104 0.090 Uiso 1 1 calc R U . . .
H6B H 0.184326 0.664060 0.465989 0.090 Uiso 1 1 calc R U . . .
H6C H 0.268991 0.588624 0.467962 0.090 Uiso 1 1 calc R U . . .
B1 B 0.21197(8) 0.41242(13) 0.87212(8) 0.0215(3) Uani 1 1 d . . . . .
B2 B 0.27507(8) 0.35234(13) 0.81425(7) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.303432 0.256946 0.826819 0.025 Uiso 1 1 calc R U . . .
B3 B 0.16840(8) 0.39786(13) 0.78367(8) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.111564 0.339127 0.771748 0.026 Uiso 1 1 calc R U . . .
B4 B 0.18639(8) 0.55296(13) 0.83009(8) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.143926 0.617931 0.855425 0.026 Uiso 1 1 calc R U . . .
B5 B 0.29261(8) 0.50777(13) 0.86051(7) 0.0202(3) Uani 1 1 d . . . . .
H5 H 0.335113 0.536780 0.910130 0.024 Uiso 1 1 calc R U . . .
B6 B 0.33205(8) 0.47592(13) 0.77493(7) 0.0210(3) Uani 1 1 d . . . . .
H6 H 0.399642 0.465079 0.774087 0.025 Uiso 1 1 calc R U . . .
B7 B 0.24485(9) 0.39913(13) 0.72001(7) 0.0220(3) Uani 1 1 d . . . . .
H7 H 0.242402 0.327167 0.674919 0.026 Uiso 1 1 calc R U . . .
B8 B 0.18112(8) 0.54083(13) 0.73110(8) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.127614 0.581817 0.695060 0.027 Uiso 1 1 calc R U . . .
B9 B 0.26909(8) 0.61781(13) 0.78482(7) 0.0205(3) Uani 1 1 d . . . . .
H9 H 0.286041 0.720486 0.791414 0.025 Uiso 1 1 calc R U . . .
B10 B 0.27585(9) 0.54810(14) 0.70260(8) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.2030(7) 0.4129(6) 1.0086(2) 0.0408(15) Uani 0.65(3) 1 d D U P A 1
O1A O 0.163(2) 0.4193(7) 0.9931(10) 0.051(5) Uani 0.35(3) 1 d D U P A 2
N1 N 0.10247(6) 0.96862(10) 0.69756(6) 0.0254(2) Uani 1 1 d . . . . .
C7 C 0.08794(9) 0.88338(14) 0.76093(8) 0.0303(3) Uani 1 1 d . . . . .
H7A H 0.041256 0.826596 0.744656 0.036 Uiso 1 1 calc R U . . .
H7B H 0.136922 0.829346 0.773421 0.036 Uiso 1 1 calc R U . . .
C8 C 0.07027(12) 0.9518(2) 0.82940(10) 0.0533(5) Uani 1 1 d . . . . .
H8A H 0.017563 0.995867 0.819736 0.080 Uiso 1 1 calc R U . . .
H8B H 0.113745 1.013750 0.843823 0.080 Uiso 1 1 calc R U . . .
H8C H 0.068011 0.890304 0.869112 0.080 Uiso 1 1 calc R U . . .
C9 C 0.17402(9) 1.05791(14) 0.71847(11) 0.0432(4) Uani 1 1 d . . . . .
H9A H 0.185868 1.103604 0.673901 0.052 Uiso 1 1 calc R U . . .
H9B H 0.157507 1.121849 0.753289 0.052 Uiso 1 1 calc R U . . .
C10 C 0.25173(10) 0.99413(16) 0.75287(13) 0.0516(5) Uani 1 1 d . . . . .
H10A H 0.266898 0.926799 0.720321 0.077 Uiso 1 1 calc R U . . .
H10B H 0.242730 0.957350 0.800211 0.077 Uiso 1 1 calc R U . . .
H10C H 0.295939 1.056883 0.760393 0.077 Uiso 1 1 calc R U . . .
C11 C 0.12306(10) 0.88443(17) 0.63519(8) 0.0394(4) Uani 1 1 d . . . . .
H11A H 0.144872 0.938594 0.598083 0.047 Uiso 1 1 calc R U . . .
H11B H 0.167181 0.825226 0.654731 0.047 Uiso 1 1 calc R U . . .
C12 C 0.05264(14) 0.8080(2) 0.59756(11) 0.0605(6) Uani 1 1 d . . . . .
H12A H 0.072667 0.750850 0.561635 0.091 Uiso 1 1 calc R U . . .
H12B H 0.011407 0.865350 0.572470 0.091 Uiso 1 1 calc R U . . .
H12C H 0.028028 0.757906 0.634104 0.091 Uiso 1 1 calc R U . . .
C13 C 0.02609(9) 1.04619(16) 0.67537(10) 0.0398(4) Uani 1 1 d . . . . .
H13A H -0.020295 0.987607 0.661483 0.048 Uiso 1 1 calc R U . . .
H13B H 0.013453 1.095794 0.718327 0.048 Uiso 1 1 calc R U . . .
C14 C 0.03260(12) 1.1363(2) 0.61240(13) 0.0671(7) Uani 1 1 d . . . . .
H14A H 0.051526 1.089860 0.571462 0.101 Uiso 1 1 calc R U . . .
H14B H 0.071719 1.203869 0.628408 0.101 Uiso 1 1 calc R U . . .
H14C H -0.021238 1.173656 0.596468 0.101 Uiso 1 1 calc R U . . .
N2 N 0.46577(7) 0.22730(12) 0.60596(7) 0.0312(3) Uani 1 1 d D . . . .
C19 C 0.40131(11) 0.27603(18) 0.54666(12) 0.0549(5) Uani 1 1 d . . . . .
H19A H 0.348493 0.234814 0.552691 0.066 Uiso 1 1 calc R U . . .
H19B H 0.394540 0.368346 0.553928 0.066 Uiso 1 1 calc R U . . .
C20 C 0.41938(19) 0.2540(2) 0.46914(12) 0.0840(10) Uani 1 1 d . . . . .
H20A H 0.375764 0.291673 0.434657 0.126 Uiso 1 1 calc R U . . .
H20B H 0.422215 0.162591 0.459936 0.126 Uiso 1 1 calc R U . . .
H20C H 0.471884 0.293431 0.462473 0.126 Uiso 1 1 calc R U . . .
C21 C 0.54753(9) 0.28707(17) 0.60035(10) 0.0411(4) Uani 1 1 d . . . . .
H21A H 0.563925 0.266963 0.551597 0.049 Uiso 1 1 calc R U . . .
H21B H 0.588604 0.248530 0.637856 0.049 Uiso 1 1 calc R U . . .
C22 C 0.54936(14) 0.4291(2) 0.61045(18) 0.0810(9) Uani 1 1 d . . . . .
H22A H 0.506960 0.468102 0.575275 0.121 Uiso 1 1 calc R U . . .
H22B H 0.603212 0.461723 0.602126 0.121 Uiso 1 1 calc R U . . .
H22C H 0.539084 0.449834 0.660500 0.121 Uiso 1 1 calc R U . . .
C15 C 0.4471(6) 0.2702(10) 0.6839(3) 0.0431(16) Uani 0.55(2) 1 d D U P B 1
H15A H 0.441246 0.363703 0.683530 0.052 Uiso 0.55(2) 1 calc R U P B 1
H15B H 0.393504 0.233936 0.692264 0.052 Uiso 0.55(2) 1 calc R U P B 1
C16 C 0.5096(7) 0.2339(8) 0.7482(3) 0.0492(17) Uani 0.55(2) 1 d D U P B 1
H16A H 0.562113 0.274453 0.742941 0.074 Uiso 0.55(2) 1 calc R U P B 1
H16B H 0.516535 0.141498 0.749393 0.074 Uiso 0.55(2) 1 calc R U P B 1
H16C H 0.490486 0.262229 0.794004 0.074 Uiso 0.55(2) 1 calc R U P B 1
C17 C 0.4748(11) 0.0833(10) 0.6037(19) 0.0388(17) Uani 0.45(2) 1 d D U P B 1
H17A H 0.483946 0.057925 0.553430 0.047 Uiso 0.45(2) 1 calc R U P B 1
H17B H 0.523935 0.058386 0.637310 0.047 Uiso 0.45(2) 1 calc R U P B 1
C18 C 0.4020(4) 0.0118(8) 0.6246(9) 0.060(2) Uani 0.45(2) 1 d D U P B 1
H18A H 0.352627 0.037931 0.592698 0.090 Uiso 0.45(2) 1 calc R U P B 1
H18B H 0.395284 0.030521 0.675784 0.090 Uiso 0.45(2) 1 calc R U P B 1
H18C H 0.410677 -0.079476 0.619008 0.090 Uiso 0.45(2) 1 calc R U P B 1
C15A C 0.4223(7) 0.2451(9) 0.6692(6) 0.0400(16) Uani 0.45(2) 1 d D U P B 2
H15C H 0.370431 0.196464 0.661924 0.048 Uiso 0.45(2) 1 calc R U P B 2
H15D H 0.408251 0.336025 0.673202 0.048 Uiso 0.45(2) 1 calc R U P B 2
C16A C 0.4718(10) 0.2029(9) 0.7401(5) 0.051(2) Uani 0.45(2) 1 d D U P B 2
H16D H 0.476760 0.110162 0.740420 0.077 Uiso 0.45(2) 1 calc R U P B 2
H16E H 0.444248 0.230074 0.781778 0.077 Uiso 0.45(2) 1 calc R U P B 2
H16F H 0.526523 0.240977 0.744019 0.077 Uiso 0.45(2) 1 calc R U P B 2
C17A C 0.4821(9) 0.0860(8) 0.5944(15) 0.0388(17) Uani 0.55(2) 1 d D U P B 2
H17C H 0.507370 0.076952 0.548504 0.047 Uiso 0.55(2) 1 calc R U P B 2
H17D H 0.522891 0.056810 0.635170 0.047 Uiso 0.55(2) 1 calc R U P B 2
C18A C 0.4088(4) -0.0019(5) 0.5899(7) 0.0518(17) Uani 0.55(2) 1 d D U P B 2
H18D H 0.370433 0.019102 0.546404 0.078 Uiso 0.55(2) 1 calc R U P B 2
H18E H 0.381350 0.008368 0.633979 0.078 Uiso 0.55(2) 1 calc R U P B 2
H18F H 0.427043 -0.089970 0.586557 0.078 Uiso 0.55(2) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
11 1 -2 0.1133
-11 1 2 0.1387
-1 -7 0 0.1332
6 0 -11 0.1059
3 4 -10 0.1139
-1 0 -12 0.0894
1 6 -6 0.1281
1 0 12 0.0785
-10 2 -1 0.1188
10 0 1 0.1135
-9 3 6 0.1131
-6 5 4 0.1278
10 0 -6 0.1107
-7 4 8 0.1078
-5 1 11 0.0994
-3 5 8 0.1343
6 1 -11 0.1012
-2 1 12 0.0845
1 0 12 0.0787
-1 -1 -12 0.0921
7 -1 8 0.1095
-7 1 -8 0.1132
9 0 5 0.1123
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
C1 O2 C2 118.38(11) . . ?
C4 O4 C5 118.18(11) . . ?
O2 C1 B1 114.37(11) . . ?
O1 C1 O2 117.5(3) . . ?
O1 C1 B1 126.12(19) . . ?
O1A C1 O2 118.4(6) . . ?
O1A C1 B1 123.2(4) . . ?
O2 C2 H2A 109.4 . . ?
O2 C2 H2B 109.4 . . ?
O2 C2 C3 111.13(12) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 O4 119.02(12) . . ?
O3 C4 B10 127.16(13) . . ?
O4 C4 B10 113.81(11) . . ?
O4 C5 H5A 109.3 . . ?
O4 C5 H5B 109.3 . . ?
O4 C5 C6 111.78(14) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 B1 B2 128.39(11) . . ?
C1 B1 B3 134.65(11) . . ?
C1 B1 B4 131.09(11) . . ?
C1 B1 B5 125.17(11) . . ?
B2 B1 B3 65.52(8) . . ?
B2 B1 B4 100.17(10) . . ?
B2 B1 B5 66.03(8) . . ?
B4 B1 B3 65.99(8) . . ?
B4 B1 B5 65.19(8) . . ?
B5 B1 B3 100.15(10) . . ?
B1 B2 H2 118.5 . . ?
B1 B2 B3 57.26(8) . . ?
B1 B2 B5 57.00(8) . . ?
B1 B2 B6 111.70(10) . . ?
B1 B2 B7 112.39(10) . . ?
B3 B2 H2 130.9 . . ?
B3 B2 B5 89.87(8) . . ?
B5 B2 H2 131.5 . . ?
B6 B2 H2 120.4 . . ?
B6 B2 B3 102.30(9) . . ?
B6 B2 B5 59.13(7) . . ?
B6 B2 B7 61.02(8) . . ?
B7 B2 H2 120.0 . . ?
B7 B2 B3 59.90(8) . . ?
B7 B2 B5 101.93(9) . . ?
B1 B3 B2 57.22(7) . . ?
B1 B3 H3 118.6 . . ?
B1 B3 B4 56.99(8) . . ?
B1 B3 B7 111.75(10) . . ?
B1 B3 B8 111.77(10) . . ?
B2 B3 H3 131.1 . . ?
B2 B3 B4 89.88(8) . . ?
B4 B3 H3 131.3 . . ?
B7 B3 B2 59.25(7) . . ?
B7 B3 H3 120.3 . . ?
B7 B3 B4 101.88(9) . . ?
B8 B3 B2 102.12(9) . . ?
B8 B3 H3 120.2 . . ?
B8 B3 B4 59.32(8) . . ?
B8 B3 B7 61.16(8) . . ?
B1 B4 B3 57.02(8) . . ?
B1 B4 H4 118.4 . . ?
B1 B4 B5 57.41(8) . . ?
B1 B4 B8 111.86(10) . . ?
B1 B4 B9 112.28(10) . . ?
B3 B4 H4 131.2 . . ?
B5 B4 B3 90.15(8) . . ?
B5 B4 H4 130.8 . . ?
B8 B4 B3 59.39(8) . . ?
B8 B4 H4 120.3 . . ?
B8 B4 B5 102.25(9) . . ?
B8 B4 B9 60.79(8) . . ?
B9 B4 B3 101.97(9) . . ?
B9 B4 H4 120.2 . . ?
B9 B4 B5 59.72(7) . . ?
B1 B5 B2 56.97(8) . . ?
B1 B5 B4 57.39(8) . . ?
B1 B5 H5 118.5 . . ?
B1 B5 B6 111.75(10) . . ?
B1 B5 B9 112.26(10) . . ?
B2 B5 H5 131.4 . . ?
B4 B5 B2 90.10(8) . . ?
B4 B5 H5 130.8 . . ?
B6 B5 B2 59.21(7) . . ?
B6 B5 B4 102.46(9) . . ?
B6 B5 H5 120.2 . . ?
B6 B5 B9 61.13(8) . . ?
B9 B5 B2 101.97(9) . . ?
B9 B5 B4 59.71(7) . . ?
B9 B5 H5 120.1 . . ?
B2 B6 H6 119.8 . . ?
B2 B6 B7 59.55(8) . . ?
B2 B6 B9 102.67(9) . . ?
B5 B6 B2 61.65(8) . . ?
B5 B6 H6 119.8 . . ?
B5 B6 B7 102.67(9) . . ?
B5 B6 B9 59.68(7) . . ?
B7 B6 H6 131.1 . . ?
B7 B6 B9 90.07(8) . . ?
B9 B6 H6 131.0 . . ?
B10 B6 B2 112.08(10) . . ?
B10 B6 B5 112.19(10) . . ?
B10 B6 H6 118.6 . . ?
B10 B6 B7 57.06(8) . . ?
B10 B6 B9 57.05(8) . . ?
B2 B7 B3 60.85(8) . . ?
B2 B7 B6 59.43(8) . . ?
B2 B7 H7 120.2 . . ?
B2 B7 B8 101.92(9) . . ?
B3 B7 B6 101.85(9) . . ?
B3 B7 H7 120.4 . . ?
B3 B7 B8 59.27(8) . . ?
B6 B7 H7 131.2 . . ?
B6 B7 B8 89.93(9) . . ?
B8 B7 H7 131.2 . . ?
B10 B7 B2 112.34(10) . . ?
B10 B7 B3 112.12(10) . . ?
B10 B7 B6 57.45(8) . . ?
B10 B7 H7 118.1 . . ?
B10 B7 B8 57.38(8) . . ?
B3 B8 B7 59.57(8) . . ?
B3 B8 H8 120.0 . . ?
B3 B8 B9 102.48(9) . . ?
B4 B8 B3 61.28(8) . . ?
B4 B8 B7 102.14(9) . . ?
B4 B8 H8 120.1 . . ?
B4 B8 B9 59.61(7) . . ?
B7 B8 H8 131.3 . . ?
B9 B8 B7 89.77(8) . . ?
B9 B8 H8 131.0 . . ?
B10 B8 B3 111.76(10) . . ?
B10 B8 B4 111.90(10) . . ?
B10 B8 B7 56.68(8) . . ?
B10 B8 H8 118.8 . . ?
B10 B8 B9 57.05(8) . . ?
B4 B9 B5 60.57(8) . . ?
B4 B9 B6 101.70(9) . . ?
B4 B9 B8 59.60(8) . . ?
B4 B9 H9 120.3 . . ?
B5 B9 B6 59.19(7) . . ?
B5 B9 B8 102.01(9) . . ?
B5 B9 H9 120.5 . . ?
B6 B9 H9 131.3 . . ?
B8 B9 B6 90.22(9) . . ?
B8 B9 H9 130.8 . . ?
B10 B9 B4 112.42(10) . . ?
B10 B9 B5 111.98(10) . . ?
B10 B9 B6 57.32(8) . . ?
B10 B9 B8 57.64(8) . . ?
B10 B9 H9 118.1 . . ?
C4 B10 B6 128.18(11) . . ?
C4 B10 B7 129.21(11) . . ?
C4 B10 B8 132.11(11) . . ?
C4 B10 B9 130.45(11) . . ?
B6 B10 B8 99.71(10) . . ?
B7 B10 B6 65.49(9) . . ?
B7 B10 B8 65.94(9) . . ?
B7 B10 B9 100.28(10) . . ?
B9 B10 B6 65.64(8) . . ?
B9 B10 B8 65.31(8) . . ?
C7 N1 C9 111.42(12) . . ?
C7 N1 C11 107.76(11) . . ?
C9 N1 C11 108.28(11) . . ?
C13 N1 C7 108.82(10) . . ?
C13 N1 C9 108.99(11) . . ?
C13 N1 C11 111.59(12) . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 115.02(13) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 N1 114.77(12) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 N1 115.28(14) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 N1 114.23(12) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 N2 C15 111.1(3) . . ?
C19 N2 C17 112.3(13) . . ?
C19 N2 C17A 110.5(10) . . ?
C21 N2 C19 111.24(13) . . ?
C21 N2 C15 102.8(5) . . ?
C21 N2 C17 108.9(6) . . ?
C21 N2 C17A 102.9(4) . . ?
C17 N2 C15 110.1(13) . . ?
C15A N2 C19 99.3(5) . . ?
C15A N2 C21 122.4(5) . . ?
C15A N2 C17A 110.4(8) . . ?
N2 C19 H19A 108.5 . . ?
N2 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 N2 115.13(17) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
N2 C21 C22 114.36(15) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C15 H15A 108.1 . . ?
N2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 N2 116.6(4) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 N2 114.0(9) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C15A H15C 109.1 . . ?
N2 C15A H15D 109.1 . . ?
N2 C15A C16A 112.6(5) . . ?
H15C C15A H15D 107.8 . . ?
C16A C15A H15C 109.1 . . ?
C16A C15A H15D 109.1 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N2 C17A H17C 108.1 . . ?
N2 C17A H17D 108.1 . . ?
H17C C17A H17D 107.3 . . ?
C18A C17A N2 116.7(8) . . ?
C18A C17A H17C 108.1 . . ?
C18A C17A H17D 108.1 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C1 1.3473(17) . ?
O2 C2 1.4519(16) . ?
O3 C4 1.2209(17) . ?
O4 C4 1.3555(17) . ?
O4 C5 1.4530(17) . ?
C1 B1 1.5816(18) . ?
C1 O1 1.251(3) . ?
C1 O1A 1.206(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 B10 1.5829(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.492(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B1 B2 1.6984(19) . ?
B1 B3 1.699(2) . ?
B1 B4 1.699(2) . ?
B1 B5 1.6989(19) . ?
B2 H2 1.1200 . ?
B2 B3 1.8385(19) . ?
B2 B5 1.851(2) . ?
B2 B6 1.807(2) . ?
B2 B7 1.8090(19) . ?
B3 H3 1.1200 . ?
B3 B4 1.850(2) . ?
B3 B7 1.821(2) . ?
B3 B8 1.816(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.8302(19) . ?
B4 B8 1.814(2) . ?
B4 B9 1.8144(19) . ?
B5 H5 1.1200 . ?
B5 B6 1.8054(19) . ?
B5 B9 1.8146(19) . ?
B6 H6 1.1200 . ?
B6 B7 1.836(2) . ?
B6 B9 1.841(2) . ?
B6 B10 1.7008(19) . ?
B7 H7 1.1200 . ?
B7 B8 1.850(2) . ?
B7 B10 1.693(2) . ?
B8 H8 1.1200 . ?
B8 B9 1.8359(19) . ?
B8 B10 1.707(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.6956(19) . ?
N1 C7 1.5127(16) . ?
N1 C9 1.5184(19) . ?
N1 C11 1.5203(19) . ?
N1 C13 1.5119(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N2 C19 1.5123(19) . ?
N2 C21 1.500(2) . ?
N2 C15 1.567(6) . ?
N2 C17 1.525(11) . ?
N2 C15A 1.451(8) . ?
N2 C17A 1.532(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.509(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.508(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.514(8) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.515(10) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 B1 B2 -40.98(19) . . . . ?
O2 C1 B1 B3 51.3(2) . . . . ?
O2 C1 B1 B4 147.17(13) . . . . ?
O2 C1 B1 B5 -126.64(14) . . . . ?
O3 C4 B10 B6 26.2(2) . . . . ?
O3 C4 B10 B7 -61.5(2) . . . . ?
O3 C4 B10 B8 -153.12(16) . . . . ?
O3 C4 B10 B9 115.11(18) . . . . ?
O4 C4 B10 B6 -154.26(13) . . . . ?
O4 C4 B10 B7 118.01(15) . . . . ?
O4 C4 B10 B8 26.4(2) . . . . ?
O4 C4 B10 B9 -65.36(18) . . . . ?
C1 O2 C2 C3 121.86(15) . . . . ?
C1 B1 B2 B3 128.65(15) . . . . ?
C1 B1 B2 B5 -116.88(15) . . . . ?
C1 B1 B2 B6 -140.40(13) . . . . ?
C1 B1 B2 B7 153.18(12) . . . . ?
C1 B1 B3 B2 -120.62(17) . . . . ?
C1 B1 B3 B4 124.84(16) . . . . ?
C1 B1 B3 B7 -144.87(14) . . . . ?
C1 B1 B3 B8 148.70(14) . . . . ?
C1 B1 B4 B3 -129.22(16) . . . . ?
C1 B1 B4 B5 116.03(15) . . . . ?
C1 B1 B4 B8 -153.12(13) . . . . ?
C1 B1 B4 B9 140.71(13) . . . . ?
C1 B1 B5 B2 121.21(14) . . . . ?
C1 B1 B5 B4 -124.06(14) . . . . ?
C1 B1 B5 B6 144.76(12) . . . . ?
C1 B1 B5 B9 -148.72(12) . . . . ?
C2 O2 C1 B1 170.17(12) . . . . ?
C2 O2 C1 O1 5.3(7) . . . . ?
C2 O2 C1 O1A -31.7(19) . . . . ?
C4 O4 C5 C6 84.40(19) . . . . ?
C5 O4 C4 O3 2.7(2) . . . . ?
C5 O4 C4 B10 -176.89(12) . . . . ?
B1 B2 B3 B4 49.72(8) . . . . ?
B1 B2 B3 B7 153.65(11) . . . . ?
B1 B2 B3 B8 108.23(10) . . . . ?
B1 B2 B5 B4 -49.92(8) . . . . ?
B1 B2 B5 B6 -154.40(10) . . . . ?
B1 B2 B5 B9 -108.91(10) . . . . ?
B1 B2 B6 B5 22.95(9) . . . . ?
B1 B2 B6 B7 -104.37(11) . . . . ?
B1 B2 B6 B9 -21.88(12) . . . . ?
B1 B2 B6 B10 -81.19(12) . . . . ?
B1 B2 B7 B3 -23.81(10) . . . . ?
B1 B2 B7 B6 103.24(11) . . . . ?
B1 B2 B7 B8 20.49(13) . . . . ?
B1 B2 B7 B10 79.90(13) . . . . ?
B1 B3 B4 B5 49.93(8) . . . . ?
B1 B3 B4 B8 154.10(10) . . . . ?
B1 B3 B4 B9 108.94(10) . . . . ?
B1 B3 B7 B2 23.69(10) . . . . ?
B1 B3 B7 B6 -20.91(13) . . . . ?
B1 B3 B7 B8 -103.66(11) . . . . ?
B1 B3 B7 B10 -80.38(13) . . . . ?
B1 B3 B8 B4 -23.23(9) . . . . ?
B1 B3 B8 B7 103.63(11) . . . . ?
B1 B3 B8 B9 21.37(12) . . . . ?
B1 B3 B8 B10 80.61(12) . . . . ?
B1 B4 B5 B2 49.59(8) . . . . ?
B1 B4 B5 B6 108.01(10) . . . . ?
B1 B4 B5 B9 153.43(10) . . . . ?
B1 B4 B8 B3 23.25(9) . . . . ?
B1 B4 B8 B7 -21.63(12) . . . . ?
B1 B4 B8 B9 -104.11(11) . . . . ?
B1 B4 B8 B10 -80.35(13) . . . . ?
B1 B4 B9 B5 -24.03(9) . . . . ?
B1 B4 B9 B6 20.13(12) . . . . ?
B1 B4 B9 B8 103.41(11) . . . . ?
B1 B4 B9 B10 79.39(13) . . . . ?
B1 B5 B6 B2 -22.95(9) . . . . ?
B1 B5 B6 B7 21.69(12) . . . . ?
B1 B5 B6 B9 104.22(11) . . . . ?
B1 B5 B6 B10 81.01(13) . . . . ?
B1 B5 B9 B4 24.02(9) . . . . ?
B1 B5 B9 B6 -103.39(11) . . . . ?
B1 B5 B9 B8 -20.42(12) . . . . ?
B1 B5 B9 B10 -80.13(12) . . . . ?
B2 B1 B3 B4 -114.54(10) . . . . ?
B2 B1 B3 B7 -24.25(10) . . . . ?
B2 B1 B3 B8 -90.68(11) . . . . ?
B2 B1 B4 B3 57.26(9) . . . . ?
B2 B1 B4 B5 -57.48(9) . . . . ?
B2 B1 B4 B8 33.37(12) . . . . ?
B2 B1 B4 B9 -32.81(12) . . . . ?
B2 B1 B5 B4 114.73(9) . . . . ?
B2 B1 B5 B6 23.55(10) . . . . ?
B2 B1 B5 B9 90.07(10) . . . . ?
B2 B3 B4 B1 -49.89(8) . . . . ?
B2 B3 B4 B5 0.03(9) . . . . ?
B2 B3 B4 B8 104.21(9) . . . . ?
B2 B3 B4 B9 59.04(10) . . . . ?
B2 B3 B7 B6 -44.60(8) . . . . ?
B2 B3 B7 B8 -127.35(9) . . . . ?
B2 B3 B7 B10 -104.07(11) . . . . ?
B2 B3 B8 B4 -82.53(9) . . . . ?
B2 B3 B8 B7 44.33(8) . . . . ?
B2 B3 B8 B9 -37.93(11) . . . . ?
B2 B3 B8 B10 21.31(12) . . . . ?
B2 B5 B6 B7 44.64(8) . . . . ?
B2 B5 B6 B9 127.18(9) . . . . ?
B2 B5 B6 B10 103.96(11) . . . . ?
B2 B5 B9 B4 83.01(9) . . . . ?
B2 B5 B9 B6 -44.40(8) . . . . ?
B2 B5 B9 B8 38.57(10) . . . . ?
B2 B5 B9 B10 -21.15(12) . . . . ?
B2 B6 B7 B3 45.42(9) . . . . ?
B2 B6 B7 B8 103.92(9) . . . . ?
B2 B6 B7 B10 154.24(10) . . . . ?
B2 B6 B9 B4 1.00(11) . . . . ?
B2 B6 B9 B5 45.95(8) . . . . ?
B2 B6 B9 B8 -57.94(10) . . . . ?
B2 B6 B9 B10 -108.26(10) . . . . ?
B2 B6 B10 C4 -145.54(12) . . . . ?
B2 B6 B10 B7 -23.85(10) . . . . ?
B2 B6 B10 B8 33.96(12) . . . . ?
B2 B6 B10 B9 91.10(10) . . . . ?
B2 B7 B8 B3 -45.20(9) . . . . ?
B2 B7 B8 B4 0.66(11) . . . . ?
B2 B7 B8 B9 59.44(10) . . . . ?
B2 B7 B8 B10 109.03(10) . . . . ?
B2 B7 B10 C4 144.19(13) . . . . ?
B2 B7 B10 B6 23.87(10) . . . . ?
B2 B7 B10 B8 -90.12(10) . . . . ?
B2 B7 B10 B9 -33.21(12) . . . . ?
B3 B1 B2 B5 114.48(10) . . . . ?
B3 B1 B2 B6 90.95(10) . . . . ?
B3 B1 B2 B7 24.54(10) . . . . ?
B3 B1 B4 B5 -114.74(9) . . . . ?
B3 B1 B4 B8 -23.89(10) . . . . ?
B3 B1 B4 B9 -90.07(10) . . . . ?
B3 B1 B5 B2 -57.30(9) . . . . ?
B3 B1 B5 B4 57.43(9) . . . . ?
B3 B1 B5 B6 -33.74(12) . . . . ?
B3 B1 B5 B9 32.77(12) . . . . ?
B3 B2 B5 B1 49.95(8) . . . . ?
B3 B2 B5 B4 0.03(9) . . . . ?
B3 B2 B5 B6 -104.45(9) . . . . ?
B3 B2 B5 B9 -58.95(9) . . . . ?
B3 B2 B6 B5 82.35(9) . . . . ?
B3 B2 B6 B7 -44.97(8) . . . . ?
B3 B2 B6 B9 37.52(10) . . . . ?
B3 B2 B6 B10 -21.78(12) . . . . ?
B3 B2 B7 B6 127.05(9) . . . . ?
B3 B2 B7 B8 44.30(8) . . . . ?
B3 B2 B7 B10 103.71(11) . . . . ?
B3 B4 B5 B1 -49.63(8) . . . . ?
B3 B4 B5 B2 -0.03(9) . . . . ?
B3 B4 B5 B6 58.38(10) . . . . ?
B3 B4 B5 B9 103.80(9) . . . . ?
B3 B4 B8 B7 -44.88(8) . . . . ?
B3 B4 B8 B9 -127.36(9) . . . . ?
B3 B4 B8 B10 -103.61(11) . . . . ?
B3 B4 B9 B5 -83.07(9) . . . . ?
B3 B4 B9 B6 -38.91(10) . . . . ?
B3 B4 B9 B8 44.37(8) . . . . ?
B3 B4 B9 B10 20.35(12) . . . . ?
B3 B7 B8 B4 45.87(9) . . . . ?
B3 B7 B8 B9 104.65(9) . . . . ?
B3 B7 B8 B10 154.24(10) . . . . ?
B3 B7 B10 C4 -149.48(12) . . . . ?
B3 B7 B10 B6 90.21(10) . . . . ?
B3 B7 B10 B8 -23.79(10) . . . . ?
B3 B7 B10 B9 33.13(12) . . . . ?
B3 B8 B9 B4 -45.55(9) . . . . ?
B3 B8 B9 B5 -0.56(11) . . . . ?
B3 B8 B9 B6 57.92(10) . . . . ?
B3 B8 B9 B10 108.00(10) . . . . ?
B3 B8 B10 C4 145.78(13) . . . . ?
B3 B8 B10 B6 -33.70(12) . . . . ?
B3 B8 B10 B7 23.80(10) . . . . ?
B3 B8 B10 B9 -91.06(10) . . . . ?
B4 B1 B2 B3 -57.59(9) . . . . ?
B4 B1 B2 B5 56.89(9) . . . . ?
B4 B1 B2 B6 33.37(12) . . . . ?
B4 B1 B2 B7 -33.05(12) . . . . ?
B4 B1 B3 B2 114.54(10) . . . . ?
B4 B1 B3 B7 90.29(10) . . . . ?
B4 B1 B3 B8 23.86(10) . . . . ?
B4 B1 B5 B2 -114.73(9) . . . . ?
B4 B1 B5 B6 -91.18(10) . . . . ?
B4 B1 B5 B9 -24.66(10) . . . . ?
B4 B3 B7 B2 82.66(9) . . . . ?
B4 B3 B7 B6 38.06(11) . . . . ?
B4 B3 B7 B8 -44.68(8) . . . . ?
B4 B3 B7 B10 -21.40(12) . . . . ?
B4 B3 B8 B7 126.86(9) . . . . ?
B4 B3 B8 B9 44.60(8) . . . . ?
B4 B3 B8 B10 103.84(11) . . . . ?
B4 B5 B6 B2 -82.56(9) . . . . ?
B4 B5 B6 B7 -37.92(11) . . . . ?
B4 B5 B6 B9 44.62(8) . . . . ?
B4 B5 B6 B10 21.40(13) . . . . ?
B4 B5 B9 B6 -127.41(9) . . . . ?
B4 B5 B9 B8 -44.44(8) . . . . ?
B4 B5 B9 B10 -104.16(11) . . . . ?
B4 B8 B9 B5 44.99(8) . . . . ?
B4 B8 B9 B6 103.47(9) . . . . ?
B4 B8 B9 B10 153.55(11) . . . . ?
B4 B8 B10 C4 -147.62(13) . . . . ?
B4 B8 B10 B6 32.90(13) . . . . ?
B4 B8 B10 B7 90.40(11) . . . . ?
B4 B8 B10 B9 -24.46(10) . . . . ?
B4 B9 B10 C4 149.86(13) . . . . ?
B4 B9 B10 B6 -89.77(11) . . . . ?
B4 B9 B10 B7 -32.80(12) . . . . ?
B4 B9 B10 B8 24.56(10) . . . . ?
B5 B1 B2 B3 -114.48(10) . . . . ?
B5 B1 B2 B6 -23.52(10) . . . . ?
B5 B1 B2 B7 -89.94(11) . . . . ?
B5 B1 B3 B2 57.66(9) . . . . ?
B5 B1 B3 B4 -56.88(9) . . . . ?
B5 B1 B3 B7 33.41(12) . . . . ?
B5 B1 B3 B8 -33.02(12) . . . . ?
B5 B1 B4 B3 114.74(9) . . . . ?
B5 B1 B4 B8 90.85(10) . . . . ?
B5 B1 B4 B9 24.67(9) . . . . ?
B5 B2 B3 B1 -49.75(8) . . . . ?
B5 B2 B3 B4 -0.03(9) . . . . ?
B5 B2 B3 B7 103.90(9) . . . . ?
B5 B2 B3 B8 58.48(9) . . . . ?
B5 B2 B6 B7 -127.32(9) . . . . ?
B5 B2 B6 B9 -44.83(8) . . . . ?
B5 B2 B6 B10 -104.14(11) . . . . ?
B5 B2 B7 B3 -82.81(9) . . . . ?
B5 B2 B7 B6 44.24(8) . . . . ?
B5 B2 B7 B8 -38.51(11) . . . . ?
B5 B2 B7 B10 20.90(12) . . . . ?
B5 B4 B8 B3 82.81(9) . . . . ?
B5 B4 B8 B7 37.93(11) . . . . ?
B5 B4 B8 B9 -44.56(8) . . . . ?
B5 B4 B8 B10 -20.80(13) . . . . ?
B5 B4 B9 B6 44.16(8) . . . . ?
B5 B4 B9 B8 127.44(9) . . . . ?
B5 B4 B9 B10 103.43(11) . . . . ?
B5 B6 B7 B2 -45.84(9) . . . . ?
B5 B6 B7 B3 -0.42(11) . . . . ?
B5 B6 B7 B8 58.09(10) . . . . ?
B5 B6 B7 B10 108.40(10) . . . . ?
B5 B6 B9 B4 -44.95(8) . . . . ?
B5 B6 B9 B8 -103.89(9) . . . . ?
B5 B6 B9 B10 -154.22(11) . . . . ?
B5 B6 B10 C4 147.29(12) . . . . ?
B5 B6 B10 B7 -91.03(11) . . . . ?
B5 B6 B10 B8 -33.21(13) . . . . ?
B5 B6 B10 B9 23.93(10) . . . . ?
B5 B9 B10 C4 -144.13(13) . . . . ?
B5 B9 B10 B6 -23.76(10) . . . . ?
B5 B9 B10 B7 33.21(12) . . . . ?
B5 B9 B10 B8 90.57(10) . . . . ?
B6 B2 B3 B1 -108.04(10) . . . . ?
B6 B2 B3 B4 -58.33(10) . . . . ?
B6 B2 B3 B7 45.61(8) . . . . ?
B6 B2 B3 B8 0.19(11) . . . . ?
B6 B2 B5 B1 154.40(10) . . . . ?
B6 B2 B5 B4 104.49(9) . . . . ?
B6 B2 B5 B9 45.50(8) . . . . ?
B6 B2 B7 B3 -127.05(9) . . . . ?
B6 B2 B7 B8 -82.75(9) . . . . ?
B6 B2 B7 B10 -23.34(10) . . . . ?
B6 B5 B9 B4 127.41(9) . . . . ?
B6 B5 B9 B8 82.97(9) . . . . ?
B6 B5 B9 B10 23.25(9) . . . . ?
B6 B7 B8 B3 -103.87(9) . . . . ?
B6 B7 B8 B4 -58.00(10) . . . . ?
B6 B7 B8 B9 0.78(9) . . . . ?
B6 B7 B8 B10 50.37(8) . . . . ?
B6 B7 B10 C4 120.32(15) . . . . ?
B6 B7 B10 B8 -113.99(9) . . . . ?
B6 B7 B10 B9 -57.08(9) . . . . ?
B6 B9 B10 C4 -120.37(15) . . . . ?
B6 B9 B10 B7 56.97(9) . . . . ?
B6 B9 B10 B8 114.33(10) . . . . ?
B7 B2 B3 B1 -153.65(11) . . . . ?
B7 B2 B3 B4 -103.93(9) . . . . ?
B7 B2 B3 B8 -45.42(9) . . . . ?
B7 B2 B5 B1 109.09(10) . . . . ?
B7 B2 B5 B4 59.17(10) . . . . ?
B7 B2 B5 B6 -45.32(8) . . . . ?
B7 B2 B5 B9 0.18(11) . . . . ?
B7 B2 B6 B5 127.32(9) . . . . ?
B7 B2 B6 B9 82.49(9) . . . . ?
B7 B2 B6 B10 23.18(9) . . . . ?
B7 B3 B4 B1 -108.36(10) . . . . ?
B7 B3 B4 B5 -58.43(10) . . . . ?
B7 B3 B4 B8 45.74(9) . . . . ?
B7 B3 B4 B9 0.58(11) . . . . ?
B7 B3 B8 B4 -126.86(9) . . . . ?
B7 B3 B8 B9 -82.26(9) . . . . ?
B7 B3 B8 B10 -23.02(9) . . . . ?
B7 B6 B9 B4 59.72(9) . . . . ?
B7 B6 B9 B5 104.67(9) . . . . ?
B7 B6 B9 B8 0.78(9) . . . . ?
B7 B6 B9 B10 -49.54(8) . . . . ?
B7 B6 B10 C4 -121.69(15) . . . . ?
B7 B6 B10 B8 57.82(9) . . . . ?
B7 B6 B10 B9 114.95(9) . . . . ?
B7 B8 B9 B4 -104.25(9) . . . . ?
B7 B8 B9 B5 -59.25(9) . . . . ?
B7 B8 B9 B6 -0.78(9) . . . . ?
B7 B8 B9 B10 49.31(8) . . . . ?
B7 B8 B10 C4 121.98(16) . . . . ?
B7 B8 B10 B6 -57.49(9) . . . . ?
B7 B8 B10 B9 -114.86(10) . . . . ?
B8 B3 B4 B1 -154.10(10) . . . . ?
B8 B3 B4 B5 -104.17(9) . . . . ?
B8 B3 B4 B9 -45.16(8) . . . . ?
B8 B3 B7 B2 127.35(9) . . . . ?
B8 B3 B7 B6 82.74(9) . . . . ?
B8 B3 B7 B10 23.28(10) . . . . ?
B8 B4 B5 B1 -108.27(10) . . . . ?
B8 B4 B5 B2 -58.67(10) . . . . ?
B8 B4 B5 B6 -0.26(11) . . . . ?
B8 B4 B5 B9 45.16(9) . . . . ?
B8 B4 B9 B5 -127.44(9) . . . . ?
B8 B4 B9 B6 -83.28(9) . . . . ?
B8 B4 B9 B10 -24.02(10) . . . . ?
B8 B7 B10 C4 -125.69(15) . . . . ?
B8 B7 B10 B6 113.99(9) . . . . ?
B8 B7 B10 B9 56.91(9) . . . . ?
B8 B9 B10 C4 125.30(15) . . . . ?
B8 B9 B10 B6 -114.33(10) . . . . ?
B8 B9 B10 B7 -57.35(9) . . . . ?
B9 B4 B5 B1 -153.43(10) . . . . ?
B9 B4 B5 B2 -103.84(9) . . . . ?
B9 B4 B5 B6 -45.43(9) . . . . ?
B9 B4 B8 B3 127.36(9) . . . . ?
B9 B4 B8 B7 82.48(9) . . . . ?
B9 B4 B8 B10 23.76(10) . . . . ?
B9 B5 B6 B2 -127.18(9) . . . . ?
B9 B5 B6 B7 -82.54(9) . . . . ?
B9 B5 B6 B10 -23.22(10) . . . . ?
B9 B6 B7 B2 -104.70(9) . . . . ?
B9 B6 B7 B3 -59.28(10) . . . . ?
B9 B6 B7 B8 -0.78(9) . . . . ?
B9 B6 B7 B10 49.54(8) . . . . ?
B9 B6 B10 C4 123.36(15) . . . . ?
B9 B6 B10 B7 -114.95(9) . . . . ?
B9 B6 B10 B8 -57.14(9) . . . . ?
B9 B8 B10 C4 -123.16(16) . . . . ?
B9 B8 B10 B6 57.37(9) . . . . ?
B9 B8 B10 B7 114.86(10) . . . . ?
B10 B6 B7 B2 -154.24(10) . . . . ?
B10 B6 B7 B3 -108.82(10) . . . . ?
B10 B6 B7 B8 -50.31(8) . . . . ?
B10 B6 B9 B4 109.26(10) . . . . ?
B10 B6 B9 B5 154.22(11) . . . . ?
B10 B6 B9 B8 50.32(9) . . . . ?
B10 B7 B8 B3 -154.24(10) . . . . ?
B10 B7 B8 B4 -108.37(10) . . . . ?
B10 B7 B8 B9 -49.59(8) . . . . ?
B10 B8 B9 B4 -153.55(11) . . . . ?
B10 B8 B9 B5 -108.56(10) . . . . ?
B10 B8 B9 B6 -50.08(8) . . . . ?
O1 C1 B1 B2 122.4(8) . . . . ?
O1 C1 B1 B3 -145.3(8) . . . . ?
O1 C1 B1 B4 -49.5(8) . . . . ?
O1 C1 B1 B5 36.7(8) . . . . ?
O1A C1 B1 B2 162(2) . . . . ?
O1A C1 B1 B3 -106(2) . . . . ?
O1A C1 B1 B4 -10(2) . . . . ?
O1A C1 B1 B5 76(2) . . . . ?
C7 N1 C9 C10 50.99(19) . . . . ?
C7 N1 C11 C12 70.95(17) . . . . ?
C7 N1 C13 C14 179.76(17) . . . . ?
C9 N1 C7 C8 58.77(16) . . . . ?
C9 N1 C11 C12 -168.42(15) . . . . ?
C9 N1 C13 C14 58.1(2) . . . . ?
C11 N1 C7 C8 177.41(13) . . . . ?
C11 N1 C9 C10 -67.35(19) . . . . ?
C11 N1 C13 C14 -61.5(2) . . . . ?
C13 N1 C7 C8 -61.43(17) . . . . ?
C13 N1 C9 C10 171.09(16) . . . . ?
C13 N1 C11 C12 -48.46(18) . . . . ?
C19 N2 C21 C22 62.2(2) . . . . ?
C19 N2 C15 C16 -176.7(4) . . . . ?
C19 N2 C17 C18 -69(2) . . . . ?
C19 N2 C15A C16A 179.6(5) . . . . ?
C19 N2 C17A C18A -55.8(18) . . . . ?
C21 N2 C19 C20 58.7(2) . . . . ?
C21 N2 C15 C16 -57.6(5) . . . . ?
C21 N2 C17 C18 167.8(18) . . . . ?
C21 N2 C15A C16A -57.8(6) . . . . ?
C21 N2 C17A C18A -174.6(14) . . . . ?
C15 N2 C19 C20 172.6(5) . . . . ?
C15 N2 C21 C22 -56.8(3) . . . . ?
C15 N2 C17 C18 56(2) . . . . ?
C17 N2 C19 C20 -63.6(8) . . . . ?
C17 N2 C21 C22 -173.5(14) . . . . ?
C17 N2 C15 C16 58.3(11) . . . . ?
C15A N2 C19 C20 -171.0(5) . . . . ?
C15A N2 C21 C22 -54.7(4) . . . . ?
C15A N2 C17A C18A 53(2) . . . . ?
C17A N2 C19 C20 -54.9(6) . . . . ?
C17A N2 C21 C22 -179.5(11) . . . . ?
C17A N2 C15A C16A 63.5(11) . . . . ?
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
10.5751 0.8318 -2.2656 0.5500 -0.7973 0.2486
-10.5445 0.9456 2.3407 -0.5672 0.8235 0.0094
-1.4865 -6.7756 0.0447 -0.0090 0.0038 -1.0000
5.5845 -0.4201 -10.8334 0.9996 -0.0251 -0.0096
2.8814 3.7927 -9.7201 0.7880 0.2356 0.5688
-0.7646 0.1372 -11.6903 0.8235 0.5672 -0.0095
0.7418 5.7790 -6.3891 0.4515 0.3131 0.8355
0.7646 -0.1372 11.6903 -0.8235 -0.5672 0.0095
-9.8692 2.0763 -1.3547 -0.2809 0.9436 0.1754
10.3575 -0.2908 1.3861 0.2837 -0.9547 0.0894
-8.9428 2.7622 5.5902 -0.7583 0.5798 0.2981
-5.7672 5.4336 4.0803 -0.5502 0.4194 0.7221
9.9090 0.2988 -5.7572 0.7839 -0.6006 0.1571
-6.5046 3.6881 7.7786 -0.8345 0.2935 0.4663
-5.3872 1.1649 10.7612 -0.9925 0.0247 0.1198
-3.1834 4.8253 8.0456 -0.7395 0.0171 0.6729
5.7388 0.5634 -10.7281 0.9905 -0.0252 0.1350
-2.3937 0.7534 11.7870 -0.9537 -0.2838 0.0993
0.8369 0.2105 11.6707 -0.8219 -0.5663 0.0607
-0.9306 -0.6804 -11.5954 0.8164 0.5627 -0.1299
6.8007 -0.7429 8.0815 -0.3328 -0.9429 -0.0091
-6.7493 0.9609 -8.0745 0.3326 0.9422 0.0413
9.0889 -0.0058 4.9423 -0.0246 -0.9924 0.1209
