#------------------------------------------------------------------------------
#$Date: 2021-12-16 00:59:15 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129384.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_7129384
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         'C2 H9 B10 O3, C16 H36 N'
_chemical_formula_sum            'C18 H45 B10 N O3'
_chemical_formula_weight         431.65
_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
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.6090(10)
_cell_angle_beta                 94.6980(10)
_cell_angle_gamma                113.8440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.22140(10)
_cell_length_b                   11.19270(10)
_cell_length_c                   13.93660(10)
_cell_measurement_reflns_used    21672
_cell_measurement_temperature    297(3)
_cell_measurement_theta_max      75.7360
_cell_measurement_theta_min      3.2180
_cell_volume                     1429.27(3)
_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      air
_diffrn_ambient_temperature      297(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -20.00   0.50   10.00    --    0.00  -3.00 129.00   94
  2  ω    -18.00  16.00   0.50   10.00    --    0.00  -3.00 129.00   68
  3  ω    -35.00 -10.00   0.50   10.00    --    6.00 111.00 162.66   50
  4  ω    -47.00 -11.00   0.50   10.00    --    6.00 130.00  35.58   72
  5  ω    -23.00  30.00   0.50   10.00    --   26.00 -51.00 -42.75  106
  6  ω      1.00  28.00   0.50   10.00    --   30.00  90.00 -73.60   54
  7  ω      1.00  26.00   0.50   10.00    --   30.00  90.00  87.26   50
  8  ω     13.00  40.00   0.50   10.00    --   38.00  82.00 -21.88   54
  9  ω     13.00  38.00   0.50   10.00    --   38.00  82.00-168.50   50
 10  ω     14.00  40.00   0.50   10.00    --   38.00  81.00 102.62   52
 11  ω     13.00  39.00   0.50   10.00    --   38.00  82.00 -98.65   52
 12  ω     14.00  39.00   0.50   10.00    --   38.00  81.00  42.50   50
 13  ω     16.00  41.00   0.50   10.00    --   38.00  78.00 160.37   50
 14  ω     35.00  61.00   0.50   10.00    --   50.00  71.00 179.75   52
 15  ω     30.00  56.00   0.50   10.00    --   50.00  74.00-122.28   52
 16  ω     33.00  59.00   0.50   10.00    --   50.00  71.00 -37.62   52
 17  ω     86.00 111.00   0.50   10.00    --   50.00  71.00 179.75   50
 18  ω     33.00  66.00   0.50   10.00    --   50.00  71.00  37.44   66
 19  ω     39.00  65.00   0.50   10.00    --   54.00  73.00  86.41   52
 20  ω     -8.00  60.00   0.50   10.00    --   54.00 -52.00 -91.31  136
 21  ω     91.00 116.00   0.50   10.00    --   54.00  73.00  86.41   50
 22  ω     34.00  60.00   0.50   10.00    --   54.00  74.00 122.08   52
 23  ω     37.00  71.00   0.50   10.00    --   54.00  71.00 -67.22   68
 24  ω     -6.00  55.00   0.50   10.00    --   54.00 -43.00  14.98  122
 25  ω     40.00  94.00   0.50   10.00    --   58.00  73.00   1.86  108
 26  ω     94.00 120.00   0.50   10.00    --   58.00  74.00  58.79   52
 27  ω     42.00  68.00   0.50   10.00    --   58.00  68.00-149.16   52
 28  ω     40.00  66.00   0.50   10.00    --   58.00  72.00 158.11   52
 29  ω     38.00  74.00   0.50   10.00    --   58.00  74.00  58.79   72
 30  ω     38.00  66.00   0.50   10.00    --   58.00  74.00-113.16   56
 31  ω     46.00  86.00   0.50   10.00    --   62.00  70.00 -33.67   80
 32  ω     59.00  86.00   0.50   10.00    --   66.00  54.00  86.94   54
 33  ω     98.00 124.00   0.50   10.00    --   66.00  54.00  86.94   52
 34  ω      9.00  68.00   0.50   10.00    --   66.00 -42.00 102.74  118
 35  ω     50.00  76.00   0.50   10.00    --   70.00  74.00 -89.03   52
 36  ω     50.00  81.00   0.50   10.00    --   70.00  74.00 175.69   62
 37  ω     59.00  89.00   0.50   10.00    --   74.00  67.00 115.63   60
 38  ω     59.00  88.00   0.50   10.00    --   74.00  66.00 -68.08   58
 39  ω     57.00  91.00   0.50   10.00    --   74.00  69.00-121.73   68
 40  ω     62.00  97.00   0.50   10.00    --   78.00  70.00 161.49   70
 41  ω     78.00 104.00   0.50   10.00    --   82.00  50.00  97.74   52
 42  ω    118.00 143.00   0.50   10.00    --   82.00  63.00   5.98   50
 43  ω     75.00 106.00   0.50   10.00    --   82.00  63.00   5.98   62
 44  ω     72.00  97.00   0.50   10.00    --   86.00  68.00 -68.83   50
 45  ω     71.00 112.00   0.50   10.00    --   86.00  66.00  -2.69   82
 46  ω     49.00  96.00   0.50   10.00    --  102.85 -45.00 -60.00   94
 47  ω     91.00 118.00   0.50   10.00    --  102.85  61.00 -30.00   54
 48  ω     86.00 112.00   0.50   10.00    --  102.85 -77.00-150.00   52
 49  ω     41.00  79.00   0.50   10.00    --  102.85 -77.00-150.00   76
 50  ω    100.00 128.00   0.50   10.00    --  102.85  45.00  30.00   56
 51  ω     80.00 111.00   0.50   10.00    --  102.85-125.00 120.00   62
 52  ω     49.00  75.00   0.50   10.00    --  102.85-125.00 120.00   52
 53  ω     41.00 109.00   0.50   10.00    --  102.85-125.00-180.00  136
 54  ω    131.00 163.00   0.50   10.00    --  102.85  61.00  60.00   64
 55  ω    100.00 154.00   0.50   10.00    --  102.85  45.00 -30.00  108
 56  ω     91.00 125.00   0.50   10.00    --  102.85  61.00  60.00   68
 57  ω     91.00 160.00   0.50   10.00    --  102.85  61.00 120.00  138
 58  ω     92.00 164.00   0.50   10.00    --  102.85  61.00 -90.00  144
 59  ω     91.00 165.00   0.50   10.00    --  102.85  61.00-180.00  148
 60  ω    138.00 163.00   0.50   10.00    --  102.85  61.00 -30.00   50
 61  ω     40.00 109.00   0.50   10.00    --  102.85-125.00   0.00  138
 62  ω     91.00 159.00   0.50   10.00    --  102.85  61.00-150.00  136
 63  ω     91.00 165.00   0.50   10.00    --  102.85  61.00  90.00  148
 64  ω    124.00 154.00   0.50   10.00    --  102.85  61.00  30.00   60
 65  ω     91.00 117.00   0.50   10.00    --  102.85  61.00  30.00   52
 66  ω     91.00 165.00   0.50   10.00    --  102.85  61.00-120.00  148
 67  ω     40.00  84.00   0.50   10.00    --  102.85 -30.00 -60.00   88
 68  ω    103.00 142.00   0.50   10.00    --  102.85  45.00  60.00   78
 69  ω    106.00 154.00   0.50   10.00    --  102.85 125.00  30.00   96
 70  ω     82.00 108.00   0.50   10.00    --  102.85-125.00-120.00   52
 71  ω     41.00  66.00   0.50   10.00    --  102.85-125.00-120.00   50
 72  ω    133.00 160.00   0.50   10.00    --  102.85  61.00 -60.00   54
 73  ω     94.00 120.00   0.50   10.00    --  102.85  61.00 -60.00   52
 74  ω    107.00 153.00   0.50   10.00    --  102.85 125.00-150.00   92
 75  ω     74.00 111.00   0.50   10.00    --  102.85-125.00 -60.00   74
 76  ω    121.00 149.00   0.50   10.00    --  102.85 125.00  90.00   56
 77  ω     42.00  68.00   0.50   10.00    --  102.85-125.00 -60.00   52
 78  ω     91.00 153.00   0.50   10.00    --  102.85  61.00 150.00  124
 79  ω     79.00 104.00   0.50   10.00    --  102.85 -61.00  90.00   50
 80  ω     41.00  99.00   0.50   10.00    --  102.85 -45.00 120.00  116
 81  ω     46.00 109.00   0.50   10.00    --  102.85-125.00  90.00  126
 82  ω     42.00  68.00   0.50   10.00    --  102.85 -61.00  90.00   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      -0.0705410000
_diffrn_orient_matrix_UB_12      0.0985539000
_diffrn_orient_matrix_UB_13      0.0037915000
_diffrn_orient_matrix_UB_21      -0.1475902000
_diffrn_orient_matrix_UB_22      -0.1136659000
_diffrn_orient_matrix_UB_23      0.0034801000
_diffrn_orient_matrix_UB_31      0.0318530000
_diffrn_orient_matrix_UB_32      0.0280095000
_diffrn_orient_matrix_UB_33      0.1126712000
_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  0.0179
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.571
_diffrn_reflns_theta_min         3.236
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73520
_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    1.003
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_preparation       'isolated from water/acetone'
_exptl_crystal_recrystallization_method 'isolated from water/acetone'
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.227
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1074P)²+0.1294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5195
_reflns_number_total             5830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06485a2.cif
_cod_data_source_block           sk_004
_cod_original_cell_volume        1429.27(2)
_cod_database_code               7129384
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C18H40B10N1O3
_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   0.907
_shelx_estimated_absorpt_t_min   0.811
_reflns_odcompleteness_completeness 99.84
_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, All O(H) groups
2. Restrained distances
 N1-C11 \\sim N1-C11A
 with sigma of 0.01
 C12-C11 \\sim C12A-C11A
 with sigma of 0.01
 C13-C12 \\sim C13A-C12A
 with sigma of 0.01
 C14-C13 \\sim C14A-C13A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C11A \\sim C12A \\sim C13A \\sim C14A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C11A) = Uanis(C11)
4. Rigid body (RIGU) restrains
 C11, C12, C13, C14, C11A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 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(H14C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C11(H11A,H11B), C12(H12A,H12B),
  C13(H13A,H13B), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C14(H14A,H14B,
 H14C), C14A(H14D,H14E,H14F)
6.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
6.d Boron cage BH refined with riding coordinates:
 B5(H5), B4(H4), B3(H3), B2(H2A), B7(H7), B6(H6), B9(H9), B8(H8)
;
_olex2_submission_original_sample_id SK_004
_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 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.517
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
O3 O 0.1375(2) 0.31210(18) -0.08799(13) 0.1550(8) Uani 1 1 d . . . . .
O2 O 0.36921(13) 0.83797(11) 0.45478(7) 0.0872(4) Uani 1 1 d . . . . .
H2 H 0.410261 0.901795 0.499547 0.131 Uiso 1 1 calc R U . . .
O1 O 0.53588(14) 0.97195(10) 0.38338(8) 0.0938(4) Uani 1 1 d . . . . .
C2 C 0.1792(2) 0.3944(2) -0.02288(14) 0.1045(6) Uani 1 1 d . . . . .
C1 C 0.43181(13) 0.86161(11) 0.37877(9) 0.0584(3) Uani 1 1 d . . . . .
B1 B 0.37412(16) 0.75137(13) 0.28373(10) 0.0592(3) Uani 1 1 d . . . . .
B5 B 0.23644(16) 0.71993(15) 0.19464(11) 0.0638(3) Uani 1 1 d . . . . .
H5 H 0.176472 0.782349 0.200610 0.077 Uiso 1 1 calc R U . . .
B4 B 0.24256(19) 0.59493(15) 0.26610(12) 0.0700(4) Uani 1 1 d . . . . .
H4 H 0.187454 0.558911 0.327920 0.084 Uiso 1 1 calc R U . . .
B3 B 0.42839(19) 0.63295(17) 0.24283(13) 0.0754(4) Uani 1 1 d . . . . .
H3 H 0.519374 0.626677 0.286389 0.091 Uiso 1 1 calc R U . . .
B2 B 0.42215(18) 0.75729(16) 0.17047(11) 0.0694(4) Uani 1 1 d . . . . .
H2A H 0.508375 0.849019 0.157240 0.083 Uiso 1 1 calc R U . . .
B7 B 0.4078(2) 0.6000(2) 0.11055(15) 0.0881(5) Uani 1 1 d . . . . .
H7 H 0.495678 0.593098 0.072938 0.106 Uiso 1 1 calc R U . . .
B6 B 0.2700(2) 0.66159(17) 0.07639(12) 0.0754(4) Uani 1 1 d . . . . .
H6 H 0.250356 0.702932 0.012187 0.090 Uiso 1 1 calc R U . . .
B9 B 0.14249(19) 0.54583(17) 0.14414(13) 0.0743(4) Uani 1 1 d . . . . .
H9 H 0.023563 0.496748 0.132348 0.089 Uiso 1 1 calc R U . . .
B8 B 0.2786(2) 0.48366(17) 0.17936(14) 0.0834(5) Uani 1 1 d . . . . .
H8 H 0.265943 0.386112 0.195045 0.100 Uiso 1 1 calc R U . . .
B10 B 0.2349(2) 0.50035(19) 0.06368(13) 0.0849(5) Uani 1 1 d . . . . .
N1 N 0.63980(14) 0.29715(12) 0.27070(9) 0.0741(3) Uani 1 1 d D . . . .
C3 C 0.7301(2) 0.44341(16) 0.27310(13) 0.0868(4) Uani 1 1 d . . . . .
H3A H 0.782414 0.451748 0.217550 0.104 Uiso 1 1 calc R U . . .
H3B H 0.664850 0.485680 0.264138 0.104 Uiso 1 1 calc R U . . .
C4 C 0.8378(2) 0.5196(2) 0.36420(17) 0.1043(6) Uani 1 1 d . . . . .
H4A H 0.911846 0.486559 0.369981 0.125 Uiso 1 1 calc R U . . .
H4B H 0.789139 0.506480 0.421402 0.125 Uiso 1 1 calc R U . . .
C5 C 0.9070(3) 0.6660(2) 0.3599(2) 0.1315(9) Uani 1 1 d . . . . .
H5A H 0.955514 0.678283 0.302593 0.158 Uiso 1 1 calc R U . . .
H5B H 0.832106 0.697881 0.352885 0.158 Uiso 1 1 calc R U . . .
C6 C 1.0133(3) 0.7461(3) 0.4486(3) 0.1781(16) Uani 1 1 d . . . . .
H6A H 1.047505 0.838786 0.445352 0.267 Uiso 1 1 calc R U . . .
H6B H 1.093416 0.721981 0.451780 0.267 Uiso 1 1 calc R U . . .
H6C H 0.967634 0.729362 0.505930 0.267 Uiso 1 1 calc R U . . .
C7 C 0.55563(17) 0.27501(16) 0.35637(11) 0.0755(4) Uani 1 1 d . . . . .
H7A H 0.502138 0.180070 0.352371 0.091 Uiso 1 1 calc R U . . .
H7B H 0.624458 0.308138 0.416307 0.091 Uiso 1 1 calc R U . . .
C8 C 0.4514(2) 0.3379(2) 0.36435(14) 0.0951(5) Uani 1 1 d . . . . .
H8A H 0.383092 0.308055 0.304303 0.114 Uiso 1 1 calc R U . . .
H8B H 0.503743 0.433697 0.373168 0.114 Uiso 1 1 calc R U . . .
C9 C 0.3696(2) 0.3014(2) 0.45062(16) 0.1074(6) Uani 1 1 d . . . . .
H9A H 0.439512 0.325784 0.509295 0.129 Uiso 1 1 calc R U . . .
H9B H 0.314240 0.353787 0.459876 0.129 Uiso 1 1 calc R U . . .
C10 C 0.2690(3) 0.1575(3) 0.4396(2) 0.1356(9) Uani 1 1 d . . . . .
H10A H 0.205120 0.129902 0.378561 0.203 Uiso 1 1 calc R U . . .
H10B H 0.213349 0.144939 0.492610 0.203 Uiso 1 1 calc R U . . .
H10C H 0.324151 0.105577 0.440501 0.203 Uiso 1 1 calc R U . . .
C15 C 0.7341(2) 0.22167(17) 0.28222(13) 0.0867(4) Uani 1 1 d . . . . .
H15A H 0.797593 0.260299 0.344414 0.104 Uiso 1 1 calc R U . . .
H15B H 0.671558 0.130523 0.285413 0.104 Uiso 1 1 calc R U . . .
C16 C 0.8253(3) 0.2199(2) 0.20362(19) 0.1122(7) Uani 1 1 d . . . . .
H16A H 0.880275 0.309837 0.193661 0.135 Uiso 1 1 calc R U . . .
H16B H 0.763512 0.168601 0.142634 0.135 Uiso 1 1 calc R U . . .
C17 C 0.9300(3) 0.1582(3) 0.2325(2) 0.1357(9) Uani 1 1 d . . . . .
H17A H 0.988437 0.160646 0.180719 0.163 Uiso 1 1 calc R U . . .
H17B H 0.994921 0.214710 0.291019 0.163 Uiso 1 1 calc R U . . .
C18 C 0.8675(3) 0.0236(3) 0.2508(3) 0.1433(10) Uani 1 1 d . . . . .
H18A H 0.795494 -0.032807 0.196395 0.215 Uiso 1 1 calc R U . . .
H18B H 0.823604 0.021719 0.309221 0.215 Uiso 1 1 calc R U . . .
H18C H 0.941974 -0.007328 0.258921 0.215 Uiso 1 1 calc R U . . .
C11 C 0.5410(7) 0.2375(5) 0.1731(4) 0.0819(11) Uani 0.692(8) 1 d D U P A 1
H11A H 0.480577 0.284917 0.166210 0.098 Uiso 0.692(8) 1 calc R U P A 1
H11B H 0.600647 0.253124 0.121369 0.098 Uiso 0.692(8) 1 calc R U P A 1
C12 C 0.4446(7) 0.0919(5) 0.1574(4) 0.1007(12) Uani 0.692(8) 1 d D U P A 1
H12A H 0.387343 0.073677 0.210292 0.121 Uiso 0.692(8) 1 calc R U P A 1
H12B H 0.503386 0.042259 0.158395 0.121 Uiso 0.692(8) 1 calc R U P A 1
C13 C 0.3441(4) 0.0465(4) 0.0599(3) 0.1037(11) Uani 0.692(8) 1 d D U P A 1
H13A H 0.401261 0.077422 0.008717 0.124 Uiso 0.692(8) 1 calc R U P A 1
H13B H 0.299466 -0.049849 0.045304 0.124 Uiso 0.692(8) 1 calc R U P A 1
C14 C 0.2290(8) 0.0945(7) 0.0581(5) 0.186(3) Uani 0.692(8) 1 d D U P A 1
H14A H 0.156431 0.045318 0.002224 0.280 Uiso 0.692(8) 1 calc R U P A 1
H14B H 0.269861 0.187135 0.054121 0.280 Uiso 0.692(8) 1 calc R U P A 1
H14C H 0.185960 0.082238 0.116812 0.280 Uiso 0.692(8) 1 calc R U P A 1
C11A C 0.5324(18) 0.2614(13) 0.1768(10) 0.0819(11) Uani 0.308(8) 1 d D U P A 2
H11C H 0.489251 0.324520 0.180218 0.098 Uiso 0.308(8) 1 calc R U P A 2
H11D H 0.586053 0.272859 0.121937 0.098 Uiso 0.308(8) 1 calc R U P A 2
C12A C 0.4122(13) 0.1235(11) 0.1558(7) 0.095(2) Uani 0.308(8) 1 d D U P A 2
H12C H 0.353081 0.110352 0.207822 0.114 Uiso 0.308(8) 1 calc R U P A 2
H12D H 0.451726 0.057742 0.150848 0.114 Uiso 0.308(8) 1 calc R U P A 2
C13A C 0.3207(12) 0.1101(12) 0.0575(7) 0.134(4) Uani 0.308(8) 1 d D U P A 2
H13C H 0.304967 0.189761 0.056191 0.161 Uiso 0.308(8) 1 calc R U P A 2
H13D H 0.371264 0.098873 0.003550 0.161 Uiso 0.308(8) 1 calc R U P A 2
C14A C 0.1797(10) -0.0069(14) 0.0476(8) 0.142(4) Uani 0.308(8) 1 d D U P A 2
H14D H 0.110642 0.000777 0.000673 0.212 Uiso 0.308(8) 1 calc R U P A 2
H14E H 0.145757 -0.010775 0.109773 0.212 Uiso 0.308(8) 1 calc R U P A 2
H14F H 0.191678 -0.086434 0.025745 0.212 Uiso 0.308(8) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
-7 4 2 0.1408
7 -4 0 0.1351
5 1 1 0.1490
-3 -5 2 0.1078
-1 -6 2 0.1095
0 -5 7 0.2187
1 6 -2 0.1173
1 6 -4 0.1424
1 -7 2 0.1063
-1 7 -1 0.1205
-3 7 -3 0.1419
-3 3 8 0.2165
-4 4 -6 0.1862
-6 3 -2 0.1499
6 -3 -5 0.1759
6 -1 3 0.1554
4 -1 6 0.1856
-6 1 -2 0.1393
3 0 7 0.1915
-6 -1 2 0.1318
4 1 -8 0.1805
5 1 -6 0.1617
4 3 -2 0.1379
1 6 1 0.1249
1 5 4 0.1641
-1 -6 0 0.1108
-1 7 1 0.1220
1 -7 0 0.1124
-3 7 -1 0.1284
-3 7 3 0.1419
3 -7 0 0.1213
-5 6 2 0.1350
5 -7 1 0.1207
0 0 -9 0.2410
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 H2 109.5 . . ?
O3 C2 B10 178.7(2) . . ?
O2 C1 B1 118.78(11) . . ?
O1 C1 O2 118.45(11) . . ?
O1 C1 B1 122.76(11) . . ?
C1 B1 B5 128.34(11) . . ?
C1 B1 B4 129.29(11) . . ?
C1 B1 B3 130.80(12) . . ?
C1 B1 B2 129.97(11) . . ?
B5 B1 B4 65.97(9) . . ?
B5 B1 B2 66.05(9) . . ?
B4 B1 B2 100.71(11) . . ?
B3 B1 B5 100.86(11) . . ?
B3 B1 B4 65.97(10) . . ?
B3 B1 B2 66.09(10) . . ?
B1 B5 H5 118.7 . . ?
B1 B5 B4 57.16(8) . . ?
B1 B5 B2 57.15(8) . . ?
B1 B5 B6 111.87(11) . . ?
B1 B5 B9 111.98(11) . . ?
B4 B5 H5 130.9 . . ?
B4 B5 B2 90.16(10) . . ?
B2 B5 H5 131.2 . . ?
B6 B5 H5 119.9 . . ?
B6 B5 B4 102.81(11) . . ?
B6 B5 B2 59.13(9) . . ?
B9 B5 H5 119.9 . . ?
B9 B5 B4 59.44(8) . . ?
B9 B5 B2 102.36(11) . . ?
B9 B5 B6 61.93(10) . . ?
B1 B4 B5 56.86(8) . . ?
B1 B4 H4 119.1 . . ?
B1 B4 B3 56.80(9) . . ?
B1 B4 B9 111.40(11) . . ?
B1 B4 B8 111.73(13) . . ?
B5 B4 H4 131.2 . . ?
B3 B4 B5 89.90(10) . . ?
B3 B4 H4 131.1 . . ?
B9 B4 B5 59.10(9) . . ?
B9 B4 H4 120.0 . . ?
B9 B4 B3 102.52(11) . . ?
B8 B4 B5 102.62(11) . . ?
B8 B4 H4 119.7 . . ?
B8 B4 B3 59.49(10) . . ?
B8 B4 B9 62.04(10) . . ?
B1 B3 B4 57.23(9) . . ?
B1 B3 H3 118.9 . . ?
B1 B3 B2 57.19(8) . . ?
B1 B3 B7 111.48(12) . . ?
B1 B3 B8 111.53(12) . . ?
B4 B3 H3 131.0 . . ?
B4 B3 B2 90.21(10) . . ?
B2 B3 H3 131.2 . . ?
B7 B3 B4 102.68(11) . . ?
B7 B3 H3 119.9 . . ?
B7 B3 B2 58.68(10) . . ?
B8 B3 B4 58.85(10) . . ?
B8 B3 H3 120.0 . . ?
B8 B3 B2 102.36(11) . . ?
B8 B3 B7 62.53(11) . . ?
B1 B2 B5 56.80(8) . . ?
B1 B2 B3 56.72(9) . . ?
B1 B2 H2A 119.0 . . ?
B1 B2 B7 112.05(12) . . ?
B1 B2 B6 111.76(11) . . ?
B5 B2 H2A 131.3 . . ?
B3 B2 B5 89.72(10) . . ?
B3 B2 H2A 131.1 . . ?
B7 B2 B5 102.91(11) . . ?
B7 B2 B3 59.76(10) . . ?
B7 B2 H2A 119.4 . . ?
B7 B2 B6 62.37(10) . . ?
B6 B2 B5 59.34(9) . . ?
B6 B2 B3 102.94(11) . . ?
B6 B2 H2A 119.7 . . ?
B3 B7 H7 120.7 . . ?
B3 B7 B6 101.90(11) . . ?
B3 B7 B8 58.47(10) . . ?
B2 B7 B3 61.56(9) . . ?
B2 B7 H7 120.6 . . ?
B2 B7 B6 59.06(10) . . ?
B2 B7 B8 101.52(11) . . ?
B6 B7 H7 131.2 . . ?
B6 B7 B8 89.64(12) . . ?
B8 B7 H7 131.5 . . ?
B10 B7 B3 110.16(15) . . ?
B10 B7 B2 110.26(13) . . ?
B10 B7 H7 119.9 . . ?
B10 B7 B6 56.19(11) . . ?
B10 B7 B8 56.59(11) . . ?
B5 B6 B7 101.78(11) . . ?
B5 B6 H6 120.6 . . ?
B5 B6 B9 58.89(9) . . ?
B2 B6 B5 61.53(9) . . ?
B2 B6 B7 58.57(10) . . ?
B2 B6 H6 120.7 . . ?
B2 B6 B9 101.91(10) . . ?
B7 B6 H6 131.2 . . ?
B9 B6 B7 90.14(12) . . ?
B9 B6 H6 131.0 . . ?
B10 B6 B5 110.38(12) . . ?
B10 B6 B2 110.09(13) . . ?
B10 B6 B7 56.51(11) . . ?
B10 B6 H6 119.9 . . ?
B10 B6 B9 56.62(11) . . ?
B5 B9 B4 61.46(8) . . ?
B5 B9 B6 59.18(9) . . ?
B5 B9 H9 120.6 . . ?
B5 B9 B8 101.82(11) . . ?
B4 B9 B6 102.29(11) . . ?
B4 B9 H9 120.6 . . ?
B4 B9 B8 58.56(9) . . ?
B6 B9 H9 130.8 . . ?
B8 B9 B6 90.51(12) . . ?
B8 B9 H9 131.0 . . ?
B10 B9 B5 110.37(13) . . ?
B10 B9 B4 110.51(13) . . ?
B10 B9 B6 56.31(11) . . ?
B10 B9 H9 119.7 . . ?
B10 B9 B8 57.06(11) . . ?
B4 B8 B3 61.66(9) . . ?
B4 B8 B7 102.16(11) . . ?
B4 B8 B9 59.40(9) . . ?
B4 B8 H8 120.1 . . ?
B3 B8 B7 59.00(10) . . ?
B3 B8 B9 102.19(11) . . ?
B3 B8 H8 120.5 . . ?
B7 B8 H8 131.4 . . ?
B9 B8 B7 89.71(11) . . ?
B9 B8 H8 131.0 . . ?
B10 B8 B4 110.66(12) . . ?
B10 B8 B3 110.03(14) . . ?
B10 B8 B7 55.92(12) . . ?
B10 B8 B9 56.37(11) . . ?
B10 B8 H8 120.1 . . ?
C2 B10 B7 128.34(18) . . ?
C2 B10 B6 131.06(16) . . ?
C2 B10 B9 128.69(18) . . ?
C2 B10 B8 126.18(16) . . ?
B7 B10 B8 67.49(13) . . ?
B6 B10 B7 67.29(12) . . ?
B6 B10 B9 67.07(11) . . ?
B6 B10 B8 102.76(12) . . ?
B9 B10 B7 102.88(12) . . ?
B9 B10 B8 66.57(12) . . ?
C3 N1 C7 111.54(12) . . ?
C3 N1 C15 111.72(13) . . ?
C3 N1 C11 109.0(2) . . ?
C3 N1 C11A 101.1(5) . . ?
C7 N1 C15 104.22(11) . . ?
C7 N1 C11 111.9(3) . . ?
C7 N1 C11A 108.3(8) . . ?
C15 N1 C11A 120.0(7) . . ?
C11 N1 C15 108.3(3) . . ?
N1 C3 H3A 108.1 . . ?
N1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 N1 116.79(15) . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.3(2) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.5(3) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
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 . . ?
N1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 N1 116.56(12) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.58(14) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.75(19) . . ?
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 C15 H15A 108.2 . . ?
N1 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 N1 116.38(15) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.37(19) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 C16 117.6(2) . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
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 . . ?
N1 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N1 116.3(4) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.1(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
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 . . ?
N1 C11A H11C 108.2 . . ?
N1 C11A H11D 108.2 . . ?
H11C C11A H11D 107.3 . . ?
C12A C11A N1 116.4(9) . . ?
C12A C11A H11C 108.2 . . ?
C12A C11A H11D 108.2 . . ?
C11A C12A H12C 110.3 . . ?
C11A C12A H12D 110.3 . . ?
C11A C12A C13A 106.9(7) . . ?
H12C C12A H12D 108.6 . . ?
C13A C12A H12C 110.3 . . ?
C13A C12A H12D 110.3 . . ?
C12A C13A H13C 109.9 . . ?
C12A C13A H13D 109.9 . . ?
H13C C13A H13D 108.3 . . ?
C14A C13A C12A 108.8(9) . . ?
C14A C13A H13C 109.9 . . ?
C14A C13A H13D 109.9 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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
O3 C2 1.119(2) . ?
O2 H2 0.8200 . ?
O2 C1 1.2844(15) . ?
O1 C1 1.2516(15) . ?
C2 B10 1.466(2) . ?
C1 B1 1.5734(18) . ?
B1 B5 1.686(2) . ?
B1 B4 1.692(2) . ?
B1 B3 1.684(2) . ?
B1 B2 1.693(2) . ?
B5 H5 1.1000 . ?
B5 B4 1.839(2) . ?
B5 B2 1.842(2) . ?
B5 B6 1.802(2) . ?
B5 B9 1.797(2) . ?
B4 H4 1.1000 . ?
B4 B3 1.838(3) . ?
B4 B9 1.803(2) . ?
B4 B8 1.787(3) . ?
B3 H3 1.1000 . ?
B3 B2 1.841(2) . ?
B3 B7 1.809(3) . ?
B3 B8 1.799(2) . ?
B2 H2A 1.1000 . ?
B2 B7 1.789(2) . ?
B2 B6 1.798(2) . ?
B7 H7 1.1000 . ?
B7 B6 1.857(3) . ?
B7 B8 1.873(3) . ?
B7 B10 1.679(3) . ?
B6 H6 1.1000 . ?
B6 B9 1.852(3) . ?
B6 B10 1.673(3) . ?
B9 H9 1.1000 . ?
B9 B8 1.850(3) . ?
B9 B10 1.679(3) . ?
B8 H8 1.1000 . ?
B8 B10 1.692(3) . ?
N1 C3 1.514(2) . ?
N1 C7 1.5170(18) . ?
N1 C15 1.529(2) . ?
N1 C11 1.518(4) . ?
N1 C11A 1.532(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.509(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.512(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.487(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.500(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.526(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.498(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.499(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.544(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.446(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.499(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.477(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.505(8) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.548(8) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.484(9) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 B1 B5 84.36(17) . . . . ?
O2 C1 B1 B4 -4.3(2) . . . . ?
O2 C1 B1 B3 -94.93(19) . . . . ?
O2 C1 B1 B2 173.65(14) . . . . ?
O1 C1 B1 B5 -95.25(18) . . . . ?
O1 C1 B1 B4 176.11(14) . . . . ?
O1 C1 B1 B3 85.47(19) . . . . ?
O1 C1 B1 B2 -6.0(2) . . . . ?
C1 B1 B5 B4 -122.10(15) . . . . ?
C1 B1 B5 B2 123.02(15) . . . . ?
C1 B1 B5 B6 146.45(13) . . . . ?
C1 B1 B5 B9 -146.18(13) . . . . ?
C1 B1 B4 B5 120.85(16) . . . . ?
C1 B1 B4 B3 -124.02(16) . . . . ?
C1 B1 B4 B9 144.73(14) . . . . ?
C1 B1 B4 B8 -147.97(13) . . . . ?
C1 B1 B3 B4 122.08(16) . . . . ?
C1 B1 B3 B2 -123.06(16) . . . . ?
C1 B1 B3 B7 -146.36(14) . . . . ?
C1 B1 B3 B8 145.83(14) . . . . ?
C1 B1 B2 B5 -120.89(16) . . . . ?
C1 B1 B2 B3 124.12(16) . . . . ?
C1 B1 B2 B7 147.80(14) . . . . ?
C1 B1 B2 B6 -144.36(14) . . . . ?
B1 B5 B4 B3 -49.25(9) . . . . ?
B1 B5 B4 B9 -153.94(13) . . . . ?
B1 B5 B4 B8 -107.88(13) . . . . ?
B1 B5 B2 B3 49.27(9) . . . . ?
B1 B5 B2 B7 108.08(13) . . . . ?
B1 B5 B2 B6 154.53(12) . . . . ?
B1 B5 B6 B2 -22.91(11) . . . . ?
B1 B5 B6 B7 21.12(15) . . . . ?
B1 B5 B6 B9 104.06(12) . . . . ?
B1 B5 B6 B10 79.53(15) . . . . ?
B1 B5 B9 B4 23.45(12) . . . . ?
B1 B5 B9 B6 -103.89(12) . . . . ?
B1 B5 B9 B8 -20.45(15) . . . . ?
B1 B5 B9 B10 -79.46(15) . . . . ?
B1 B4 B3 B2 -49.69(9) . . . . ?
B1 B4 B3 B7 -107.55(13) . . . . ?
B1 B4 B3 B8 -154.04(13) . . . . ?
B1 B4 B9 B5 -23.27(11) . . . . ?
B1 B4 B9 B6 21.06(16) . . . . ?
B1 B4 B9 B8 104.02(14) . . . . ?
B1 B4 B9 B10 79.41(16) . . . . ?
B1 B4 B8 B3 23.22(11) . . . . ?
B1 B4 B8 B7 -21.14(15) . . . . ?
B1 B4 B8 B9 -103.47(12) . . . . ?
B1 B4 B8 B10 -79.05(17) . . . . ?
B1 B3 B2 B5 -49.33(9) . . . . ?
B1 B3 B2 B7 -154.48(14) . . . . ?
B1 B3 B2 B6 -107.71(12) . . . . ?
B1 B3 B7 B2 22.90(12) . . . . ?
B1 B3 B7 B6 -21.74(17) . . . . ?
B1 B3 B7 B8 -103.88(14) . . . . ?
B1 B3 B7 B10 -79.85(17) . . . . ?
B1 B3 B8 B4 -23.31(12) . . . . ?
B1 B3 B8 B7 103.80(14) . . . . ?
B1 B3 B8 B9 21.61(17) . . . . ?
B1 B3 B8 B10 79.99(18) . . . . ?
B1 B2 B7 B3 -22.87(12) . . . . ?
B1 B2 B7 B6 103.85(13) . . . . ?
B1 B2 B7 B8 21.30(16) . . . . ?
B1 B2 B7 B10 79.72(18) . . . . ?
B1 B2 B6 B5 22.80(11) . . . . ?
B1 B2 B6 B7 -104.32(14) . . . . ?
B1 B2 B6 B9 -21.56(15) . . . . ?
B1 B2 B6 B10 -80.12(16) . . . . ?
B5 B1 B4 B3 115.13(11) . . . . ?
B5 B1 B4 B9 23.88(12) . . . . ?
B5 B1 B4 B8 91.18(12) . . . . ?
B5 B1 B3 B4 -57.35(10) . . . . ?
B5 B1 B3 B2 57.51(10) . . . . ?
B5 B1 B3 B7 34.21(16) . . . . ?
B5 B1 B3 B8 -33.60(15) . . . . ?
B5 B1 B2 B3 -114.99(11) . . . . ?
B5 B1 B2 B7 -91.32(13) . . . . ?
B5 B1 B2 B6 -23.47(11) . . . . ?
B5 B4 B3 B1 49.30(9) . . . . ?
B5 B4 B3 B2 -0.40(10) . . . . ?
B5 B4 B3 B7 -58.25(12) . . . . ?
B5 B4 B3 B8 -104.74(11) . . . . ?
B5 B4 B9 B6 44.33(10) . . . . ?
B5 B4 B9 B8 127.29(13) . . . . ?
B5 B4 B9 B10 102.69(14) . . . . ?
B5 B4 B8 B3 82.31(11) . . . . ?
B5 B4 B8 B7 37.94(14) . . . . ?
B5 B4 B8 B9 -44.39(10) . . . . ?
B5 B4 B8 B10 -19.97(17) . . . . ?
B5 B2 B7 B3 -81.99(11) . . . . ?
B5 B2 B7 B6 44.73(10) . . . . ?
B5 B2 B7 B8 -37.82(14) . . . . ?
B5 B2 B7 B10 20.59(18) . . . . ?
B5 B2 B6 B7 -127.12(12) . . . . ?
B5 B2 B6 B9 -44.35(10) . . . . ?
B5 B2 B6 B10 -102.92(14) . . . . ?
B5 B6 B9 B4 -45.62(10) . . . . ?
B5 B6 B9 B8 -103.49(10) . . . . ?
B5 B6 B9 B10 -152.23(13) . . . . ?
B5 B6 B10 C2 147.3(2) . . . . ?
B5 B6 B10 B7 -90.87(14) . . . . ?
B5 B6 B10 B9 25.19(12) . . . . ?
B5 B6 B10 B8 -32.23(18) . . . . ?
B5 B9 B8 B4 45.56(11) . . . . ?
B5 B9 B8 B3 -0.65(15) . . . . ?
B5 B9 B8 B7 -58.78(12) . . . . ?
B5 B9 B8 B10 -106.75(13) . . . . ?
B5 B9 B10 C2 -150.37(18) . . . . ?
B5 B9 B10 B7 32.95(17) . . . . ?
B5 B9 B10 B6 -25.27(12) . . . . ?
B5 B9 B10 B8 91.14(13) . . . . ?
B4 B1 B5 B2 -114.88(11) . . . . ?
B4 B1 B5 B6 -91.44(12) . . . . ?
B4 B1 B5 B9 -24.07(12) . . . . ?
B4 B1 B3 B2 114.86(11) . . . . ?
B4 B1 B3 B7 91.56(13) . . . . ?
B4 B1 B3 B8 23.75(12) . . . . ?
B4 B1 B2 B5 57.49(10) . . . . ?
B4 B1 B2 B3 -57.50(10) . . . . ?
B4 B1 B2 B7 -33.83(15) . . . . ?
B4 B1 B2 B6 34.02(14) . . . . ?
B4 B5 B2 B1 -49.66(9) . . . . ?
B4 B5 B2 B3 -0.40(10) . . . . ?
B4 B5 B2 B7 58.42(12) . . . . ?
B4 B5 B2 B6 104.87(11) . . . . ?
B4 B5 B6 B2 -82.38(11) . . . . ?
B4 B5 B6 B7 -38.35(14) . . . . ?
B4 B5 B6 B9 44.59(10) . . . . ?
B4 B5 B6 B10 20.06(16) . . . . ?
B4 B5 B9 B6 -127.35(12) . . . . ?
B4 B5 B9 B8 -43.90(11) . . . . ?
B4 B5 B9 B10 -102.91(14) . . . . ?
B4 B3 B2 B1 49.73(9) . . . . ?
B4 B3 B2 B5 0.40(10) . . . . ?
B4 B3 B2 B7 -104.76(12) . . . . ?
B4 B3 B2 B6 -57.98(12) . . . . ?
B4 B3 B7 B2 82.39(11) . . . . ?
B4 B3 B7 B6 37.75(15) . . . . ?
B4 B3 B7 B8 -44.39(11) . . . . ?
B4 B3 B7 B10 -20.36(17) . . . . ?
B4 B3 B8 B7 127.11(12) . . . . ?
B4 B3 B8 B9 44.92(11) . . . . ?
B4 B3 B8 B10 103.30(14) . . . . ?
B4 B9 B8 B3 -46.22(11) . . . . ?
B4 B9 B8 B7 -104.34(11) . . . . ?
B4 B9 B8 B10 -152.31(14) . . . . ?
B4 B9 B10 C2 143.54(18) . . . . ?
B4 B9 B10 B7 -33.14(17) . . . . ?
B4 B9 B10 B6 -91.36(12) . . . . ?
B4 B9 B10 B8 25.04(12) . . . . ?
B4 B8 B10 C2 -147.1(2) . . . . ?
B4 B8 B10 B7 90.96(14) . . . . ?
B4 B8 B10 B6 32.45(19) . . . . ?
B4 B8 B10 B9 -25.31(13) . . . . ?
B3 B1 B5 B4 57.35(11) . . . . ?
B3 B1 B5 B2 -57.53(11) . . . . ?
B3 B1 B5 B6 -34.10(14) . . . . ?
B3 B1 B5 B9 33.27(15) . . . . ?
B3 B1 B4 B5 -115.13(11) . . . . ?
B3 B1 B4 B9 -91.25(13) . . . . ?
B3 B1 B4 B8 -23.95(12) . . . . ?
B3 B1 B2 B5 114.99(11) . . . . ?
B3 B1 B2 B7 23.68(13) . . . . ?
B3 B1 B2 B6 91.52(13) . . . . ?
B3 B4 B9 B5 -82.25(11) . . . . ?
B3 B4 B9 B6 -37.92(13) . . . . ?
B3 B4 B9 B8 45.04(11) . . . . ?
B3 B4 B9 B10 20.44(15) . . . . ?
B3 B4 B8 B7 -44.37(11) . . . . ?
B3 B4 B8 B9 -126.70(12) . . . . ?
B3 B4 B8 B10 -102.27(16) . . . . ?
B3 B2 B7 B6 126.72(13) . . . . ?
B3 B2 B7 B8 44.17(11) . . . . ?
B3 B2 B7 B10 102.58(17) . . . . ?
B3 B2 B6 B5 81.83(11) . . . . ?
B3 B2 B6 B7 -45.28(12) . . . . ?
B3 B2 B6 B9 37.48(14) . . . . ?
B3 B2 B6 B10 -21.08(16) . . . . ?
B3 B7 B6 B5 0.36(15) . . . . ?
B3 B7 B6 B2 46.08(11) . . . . ?
B3 B7 B6 B9 -57.82(13) . . . . ?
B3 B7 B6 B10 -106.42(16) . . . . ?
B3 B7 B8 B4 45.89(11) . . . . ?
B3 B7 B8 B9 104.44(11) . . . . ?
B3 B7 B8 B10 152.74(14) . . . . ?
B3 B7 B10 C2 -143.71(19) . . . . ?
B3 B7 B10 B6 91.06(13) . . . . ?
B3 B7 B10 B9 32.99(17) . . . . ?
B3 B7 B10 B8 -24.57(13) . . . . ?
B3 B8 B10 C2 146.6(2) . . . . ?
B3 B8 B10 B7 24.70(13) . . . . ?
B3 B8 B10 B6 -33.82(19) . . . . ?
B3 B8 B10 B9 -91.57(13) . . . . ?
B2 B1 B5 B4 114.88(11) . . . . ?
B2 B1 B5 B6 23.44(11) . . . . ?
B2 B1 B5 B9 90.81(12) . . . . ?
B2 B1 B4 B5 -57.54(10) . . . . ?
B2 B1 B4 B3 57.59(10) . . . . ?
B2 B1 B4 B9 -33.66(15) . . . . ?
B2 B1 B4 B8 33.64(14) . . . . ?
B2 B1 B3 B4 -114.86(11) . . . . ?
B2 B1 B3 B7 -23.30(13) . . . . ?
B2 B1 B3 B8 -91.11(13) . . . . ?
B2 B5 B4 B1 49.65(9) . . . . ?
B2 B5 B4 B3 0.40(10) . . . . ?
B2 B5 B4 B9 -104.29(11) . . . . ?
B2 B5 B4 B8 -58.23(12) . . . . ?
B2 B5 B6 B7 44.03(11) . . . . ?
B2 B5 B6 B9 126.97(11) . . . . ?
B2 B5 B6 B10 102.44(14) . . . . ?
B2 B5 B9 B4 82.76(11) . . . . ?
B2 B5 B9 B6 -44.59(10) . . . . ?
B2 B5 B9 B8 38.85(13) . . . . ?
B2 B5 B9 B10 -20.16(14) . . . . ?
B2 B3 B7 B6 -44.64(11) . . . . ?
B2 B3 B7 B8 -126.78(12) . . . . ?
B2 B3 B7 B10 -102.75(15) . . . . ?
B2 B3 B8 B4 -82.65(11) . . . . ?
B2 B3 B8 B7 44.46(11) . . . . ?
B2 B3 B8 B9 -37.73(15) . . . . ?
B2 B3 B8 B10 20.65(17) . . . . ?
B2 B7 B6 B5 -45.73(11) . . . . ?
B2 B7 B6 B9 -103.91(11) . . . . ?
B2 B7 B6 B10 -152.51(15) . . . . ?
B2 B7 B8 B4 -0.07(15) . . . . ?
B2 B7 B8 B3 -45.96(11) . . . . ?
B2 B7 B8 B9 58.48(12) . . . . ?
B2 B7 B8 B10 106.79(14) . . . . ?
B2 B7 B10 C2 150.20(18) . . . . ?
B2 B7 B10 B6 24.96(14) . . . . ?
B2 B7 B10 B9 -33.10(18) . . . . ?
B2 B7 B10 B8 -90.67(14) . . . . ?
B2 B6 B9 B5 45.87(10) . . . . ?
B2 B6 B9 B4 0.25(14) . . . . ?
B2 B6 B9 B8 -57.62(12) . . . . ?
B2 B6 B9 B10 -106.35(14) . . . . ?
B2 B6 B10 C2 -146.6(2) . . . . ?
B2 B6 B10 B7 -24.80(14) . . . . ?
B2 B6 B10 B9 91.26(13) . . . . ?
B2 B6 B10 B8 33.85(18) . . . . ?
B7 B3 B2 B1 154.48(14) . . . . ?
B7 B3 B2 B5 105.15(12) . . . . ?
B7 B3 B2 B6 46.78(12) . . . . ?
B7 B3 B8 B4 -127.11(12) . . . . ?
B7 B3 B8 B9 -82.19(13) . . . . ?
B7 B3 B8 B10 -23.81(14) . . . . ?
B7 B2 B6 B5 127.12(12) . . . . ?
B7 B2 B6 B9 82.76(13) . . . . ?
B7 B2 B6 B10 24.20(14) . . . . ?
B7 B6 B9 B5 103.70(11) . . . . ?
B7 B6 B9 B4 58.08(12) . . . . ?
B7 B6 B9 B8 0.22(10) . . . . ?
B7 B6 B9 B10 -48.52(11) . . . . ?
B7 B6 B10 C2 -121.8(3) . . . . ?
B7 B6 B10 B9 116.06(13) . . . . ?
B7 B6 B10 B8 58.65(13) . . . . ?
B7 B8 B10 C2 121.9(2) . . . . ?
B7 B8 B10 B6 -58.51(13) . . . . ?
B7 B8 B10 B9 -116.27(12) . . . . ?
B6 B5 B4 B1 107.94(12) . . . . ?
B6 B5 B4 B3 58.69(11) . . . . ?
B6 B5 B4 B9 -46.00(11) . . . . ?
B6 B5 B4 B8 0.06(14) . . . . ?
B6 B5 B2 B1 -154.53(12) . . . . ?
B6 B5 B2 B3 -105.26(11) . . . . ?
B6 B5 B2 B7 -46.45(11) . . . . ?
B6 B5 B9 B4 127.35(12) . . . . ?
B6 B5 B9 B8 83.44(13) . . . . ?
B6 B5 B9 B10 24.43(12) . . . . ?
B6 B2 B7 B3 -126.72(13) . . . . ?
B6 B2 B7 B8 -82.55(12) . . . . ?
B6 B2 B7 B10 -24.13(13) . . . . ?
B6 B7 B8 B4 -58.33(12) . . . . ?
B6 B7 B8 B3 -104.22(11) . . . . ?
B6 B7 B8 B9 0.21(10) . . . . ?
B6 B7 B8 B10 48.52(11) . . . . ?
B6 B7 B10 C2 125.2(2) . . . . ?
B6 B7 B10 B9 -58.07(12) . . . . ?
B6 B7 B10 B8 -115.63(12) . . . . ?
B6 B9 B8 B4 104.13(11) . . . . ?
B6 B9 B8 B3 57.91(13) . . . . ?
B6 B9 B8 B7 -0.21(10) . . . . ?
B6 B9 B8 B10 -48.18(11) . . . . ?
B6 B9 B10 C2 -125.1(2) . . . . ?
B6 B9 B10 B7 58.22(13) . . . . ?
B6 B9 B10 B8 116.41(13) . . . . ?
B9 B5 B4 B1 153.94(13) . . . . ?
B9 B5 B4 B3 104.69(11) . . . . ?
B9 B5 B4 B8 46.06(11) . . . . ?
B9 B5 B2 B1 -108.34(11) . . . . ?
B9 B5 B2 B3 -59.07(11) . . . . ?
B9 B5 B2 B7 -0.25(14) . . . . ?
B9 B5 B2 B6 46.19(10) . . . . ?
B9 B5 B6 B2 -126.97(11) . . . . ?
B9 B5 B6 B7 -82.94(12) . . . . ?
B9 B5 B6 B10 -24.53(13) . . . . ?
B9 B4 B3 B1 107.54(11) . . . . ?
B9 B4 B3 B2 57.84(11) . . . . ?
B9 B4 B3 B7 -0.01(14) . . . . ?
B9 B4 B3 B8 -46.50(11) . . . . ?
B9 B4 B8 B3 126.70(12) . . . . ?
B9 B4 B8 B7 82.33(12) . . . . ?
B9 B4 B8 B10 24.43(13) . . . . ?
B9 B6 B10 C2 122.1(3) . . . . ?
B9 B6 B10 B7 -116.06(13) . . . . ?
B9 B6 B10 B8 -57.42(13) . . . . ?
B9 B8 B10 C2 -121.8(2) . . . . ?
B9 B8 B10 B7 116.27(12) . . . . ?
B9 B8 B10 B6 57.75(13) . . . . ?
B8 B4 B3 B1 154.04(13) . . . . ?
B8 B4 B3 B2 104.35(11) . . . . ?
B8 B4 B3 B7 46.49(12) . . . . ?
B8 B4 B9 B5 -127.29(12) . . . . ?
B8 B4 B9 B6 -82.97(13) . . . . ?
B8 B4 B9 B10 -24.61(13) . . . . ?
B8 B3 B2 B1 107.80(13) . . . . ?
B8 B3 B2 B5 58.47(12) . . . . ?
B8 B3 B2 B7 -46.68(12) . . . . ?
B8 B3 B2 B6 0.10(15) . . . . ?
B8 B3 B7 B2 126.78(12) . . . . ?
B8 B3 B7 B6 82.14(12) . . . . ?
B8 B3 B7 B10 24.03(13) . . . . ?
B8 B7 B6 B5 57.96(12) . . . . ?
B8 B7 B6 B2 103.69(11) . . . . ?
B8 B7 B6 B9 -0.21(10) . . . . ?
B8 B7 B6 B10 -48.82(11) . . . . ?
B8 B7 B10 C2 -119.1(2) . . . . ?
B8 B7 B10 B6 115.63(12) . . . . ?
B8 B7 B10 B9 57.57(12) . . . . ?
B8 B9 B10 C2 118.5(2) . . . . ?
B8 B9 B10 B7 -58.19(13) . . . . ?
B8 B9 B10 B6 -116.41(13) . . . . ?
B10 B7 B6 B5 106.78(13) . . . . ?
B10 B7 B6 B2 152.51(15) . . . . ?
B10 B7 B6 B9 48.60(11) . . . . ?
B10 B7 B8 B4 -106.85(14) . . . . ?
B10 B7 B8 B3 -152.74(14) . . . . ?
B10 B7 B8 B9 -48.30(11) . . . . ?
B10 B6 B9 B5 152.23(13) . . . . ?
B10 B6 B9 B4 106.60(14) . . . . ?
B10 B6 B9 B8 48.74(11) . . . . ?
B10 B9 B8 B4 152.31(14) . . . . ?
B10 B9 B8 B3 106.09(15) . . . . ?
B10 B9 B8 B7 47.97(11) . . . . ?
N1 C3 C4 C5 -173.82(16) . . . . ?
N1 C7 C8 C9 177.17(16) . . . . ?
N1 C15 C16 C17 171.85(17) . . . . ?
N1 C11 C12 C13 176.2(5) . . . . ?
N1 C11A C12A C13A -179.0(12) . . . . ?
C3 N1 C7 C8 59.6(2) . . . . ?
C3 N1 C15 C16 -62.5(2) . . . . ?
C3 N1 C11 C12 179.2(4) . . . . ?
C3 N1 C11A C12A -173.5(12) . . . . ?
C3 C4 C5 C6 179.42(19) . . . . ?
C7 N1 C3 C4 57.11(19) . . . . ?
C7 N1 C15 C16 176.93(17) . . . . ?
C7 N1 C11 C12 -56.9(6) . . . . ?
C7 N1 C11A C12A -56.1(15) . . . . ?
C7 C8 C9 C10 -66.8(3) . . . . ?
C15 N1 C3 C4 -59.10(18) . . . . ?
C15 N1 C7 C8 -179.71(15) . . . . ?
C15 N1 C11 C12 57.4(6) . . . . ?
C15 N1 C11A C12A 63.2(16) . . . . ?
C15 C16 C17 C18 59.0(3) . . . . ?
C11 N1 C3 C4 -178.8(3) . . . . ?
C11 N1 C7 C8 -62.9(3) . . . . ?
C11 N1 C15 C16 57.6(3) . . . . ?
C11 C12 C13 C14 -71.2(7) . . . . ?
C11A N1 C3 C4 172.1(8) . . . . ?
C11A N1 C7 C8 -50.9(6) . . . . ?
C11A N1 C15 C16 55.5(8) . . . . ?
C11A C12A C13A C14A -164.0(14) . . . . ?
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
-6.5030 3.5542 2.0703 0.8169 0.5630 0.1257
6.5961 -3.5991 -0.2609 -0.8210 -0.5653 0.0799
5.4600 0.6941 1.4775 -0.3111 -0.8796 0.3598
-2.6858 -4.8871 1.8936 -0.2850 0.9585 -0.0091
-0.6677 -6.3104 2.0635 -0.5670 0.8230 0.0345
-0.2744 -4.6583 7.3568 -0.4118 0.5956 0.6897
0.6817 6.3083 -1.6813 0.5672 -0.8235 0.0090
0.5455 6.0305 -4.4438 0.5390 -0.7814 -0.3144
1.3980 -7.1143 1.5594 -0.7938 0.6078 0.0210
-1.3888 7.1119 -1.2965 0.7940 -0.6079 0.0089
-3.3110 7.0610 -2.8256 0.9187 -0.3238 -0.2261
-2.8868 2.6982 7.7272 0.4989 0.1463 0.8543
-4.3911 3.7753 -6.1420 0.6585 0.1976 -0.7262
-6.2064 3.3662 -2.4832 0.7601 0.5247 -0.3832
5.7190 -3.1494 -4.9051 -0.7324 -0.5032 -0.4587
5.8551 -1.3490 2.8665 -0.5351 -0.7008 0.4717
3.9998 -0.9397 6.3351 -0.3507 -0.4615 0.8149
-6.1106 1.4037 -1.9831 0.5619 0.7354 -0.3788
2.9635 0.2839 6.9175 -0.1548 -0.4456 0.8818
-5.7068 -0.8011 2.3200 0.3324 0.9414 0.0572
3.7265 0.6230 -7.6556 -0.2305 -0.6475 -0.7264
4.9578 0.7553 -5.6649 -0.2968 -0.8373 -0.4592
4.4218 2.9896 -2.0747 -0.0251 -0.9996 -0.0092
0.7331 5.9937 0.9280 0.5425 -0.7863 0.2958
0.7017 4.7210 4.3971 0.4324 -0.6249 0.6500
-0.7138 -6.2232 0.4342 -0.5613 0.8142 -0.1481
-1.2667 6.8297 1.0020 0.7663 -0.5859 0.2638
1.3350 -7.0198 0.0733 -0.7857 0.6011 -0.1458
-3.3287 7.2214 -0.9390 0.9429 -0.3328 -0.0096
-2.9042 6.5141 2.8942 0.8578 -0.3017 0.4160
3.2753 -7.1647 -0.1042 -0.9376 0.3306 -0.1081
-4.6877 6.3581 2.0596 0.9651 -0.0237 0.2608
4.9435 -6.6163 0.7986 -0.9977 0.0252 0.0621
-0.2389 0.0816 -8.8277 -0.0086 -0.0047 -1.0000
