#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:28:56 +0200 (Tue 05 de May de 2026) $
#$Revision: 305837 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064373.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_7064373
loop_
_publ_author_name
'Chen, Wenlong'
'Yuan, Shuai'
'Lin, Caixia'
'Yuan, Yaofeng'
_publ_section_title
;
 An o-carborane-based naphthalene macrocyclic arene: dual-state emission
 and C60 recognition
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6989
_journal_page_last               6995
_journal_paper_doi               10.1039/D6NJ00521G
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         '2(C25 H28 B10 O2)'
_chemical_formula_sum            'C50 H56 B20 O4'
_chemical_formula_weight         937.14
_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             2024-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2026-02-07 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.335(3)
_cell_angle_beta                 99.372(3)
_cell_angle_gamma                118.660(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3775(6)
_cell_length_b                   11.5862(7)
_cell_length_c                   25.9327(6)
_cell_measurement_reflns_used    11465
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      77.1710
_cell_measurement_theta_min      4.4330
_cell_volume                     2939.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection
'PROGRAM:BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2                       '
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.75 154.25   1.00    1.00 -25.75 -55.00  73.76    --   180
  2  φ    154.25 334.25   1.00    1.00 -25.75 -55.00  73.76    --   180
  3  φ    154.25 334.25   1.00    1.00 -25.75 -55.00  73.76    --   180
  4  φ    -25.75 154.25   1.00    1.00 -25.75 -55.00  73.76    --   180
  5  φ     -9.39 350.61   0.50    1.00 -19.26-110.12  28.85    --   720
  6  φ   -339.92  20.08   0.50    1.00 -54.46 -80.12 -59.25    --   720
  7  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31-135.97  233
  8  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31  32.03  233
  9  ω    -21.13  86.87   0.50    1.00    --   45.19 -88.31  31.97  216
 10  ω    -21.13  86.87   0.50    1.00    --   45.19 -88.31-128.03  216
 11  ω      4.61 112.61   0.50    1.00    --   30.19  59.25 -20.08  216
 12  ω      4.61 112.61   0.50    1.00    --   30.19  59.25 159.92  216
 13  φ   -350.61   9.39   0.50    1.00 -93.29-110.12 -28.85    --   720
 14  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31 160.03  233
 15  ω      4.61 112.61   0.50    1.00    --   30.19  59.25  69.92  216
 16  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31  96.03  233
 17  φ   -339.92  20.08   0.50    1.00 -69.46 -95.12 -59.25    --   720
 18  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31 -71.97  233
 19  ω      4.61 112.61   0.50    1.00    --   30.19  59.25-110.08  216
 20  ω    206.07 290.57   0.50    1.00    --  -95.12 -59.25-159.92  169
 21  ω    -21.13  86.87   0.50    1.00    --   45.19 -88.31 111.97  216
 22  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31 -31.97  233
 23  ω    206.07 305.57   0.50    1.00    --  -80.12 -59.25  20.08  199
 24  ω    206.07 290.57   0.50    1.00    --  -95.12 -59.25 -69.92  169
 25  ω    206.07 305.57   0.50    1.00    --  -80.12 -59.25 110.08  199
 26  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31  64.03  233
 27  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31-167.97  233
 28  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31 128.03  233
 29  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31   0.03  233
 30  ω    206.07 305.57   0.50    1.00    --  -80.12 -59.25 -69.92  199
 31  ω   -138.60 -22.10   0.50    1.00    -- -110.12  88.31-103.97  233
 32  φ    -20.08 339.92   0.50    1.00  19.35  45.19  59.25    --   720
 33  φ   -339.92  20.08   0.50    1.00 -84.46-110.12 -59.25    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0249673000
_diffrn_orient_matrix_UB_12      -0.0897052000
_diffrn_orient_matrix_UB_13      0.0445196000
_diffrn_orient_matrix_UB_21      0.1495179000
_diffrn_orient_matrix_UB_22      0.0296892000
_diffrn_orient_matrix_UB_23      0.0086553000
_diffrn_orient_matrix_UB_31      0.0425213000
_diffrn_orient_matrix_UB_32      0.1198028000
_diffrn_orient_matrix_UB_33      0.0402333000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1754
_diffrn_reflns_av_unetI/netI     0.1311
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66728
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.142
_diffrn_reflns_theta_min         1.739
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       irregular
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.1054
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2927
_refine_ls_wR_factor_ref         0.3545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5399
_reflns_number_total             11497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6nj00521g2.cif
_cod_data_source_block           cu_cbn120240621_autored
_cod_depositor_comments          'Adding full bibliography for 7064373.cif.'
_cod_database_code               7064373
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H56 B20 O4'
_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   0.982
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C20(H20),
 C21(H21), C23(H23), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C41(H41),
  C42(H42), C45(H45), C46(H46), C48(H48)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C49(H49A,H49B,
 H49C)
2.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4A), B5(H5), B6(H6), B7(H7A), B8(H8A), B9(H9A),
 B10(H10), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16A),
 B17(H17A), B18(H18), B19(H19), B20(H20A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.136
_oxdiff_exptl_absorpt_empirical_full_min 0.490
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
O1 O 0.1946(3) 0.0298(3) 0.08636(12) 0.0386(9) Uani 1 1 d . . . . .
O2 O 0.2814(4) -0.0575(3) -0.11089(12) 0.0426(9) Uani 1 1 d . . . . .
C1 C -0.3989(5) -0.4785(4) -0.14015(17) 0.0323(12) Uani 1 1 d . . . . .
C2 C -0.2697(5) -0.3890(4) -0.10035(16) 0.0310(11) Uani 1 1 d . . . . .
C3 C -0.1431(5) -0.3287(5) -0.11639(18) 0.0349(12) Uani 1 1 d . . . . .
H3 H -0.138899 -0.351673 -0.150376 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0251(5) -0.2363(5) -0.08293(18) 0.0369(12) Uani 1 1 d . . . . .
H4 H 0.056620 -0.196273 -0.094948 0.044 Uiso 1 1 calc R U . . .
C5 C -0.0270(5) -0.2018(4) -0.03068(17) 0.0302(11) Uani 1 1 d . . . . .
C6 C -0.1519(5) -0.2641(4) -0.01361(17) 0.0307(11) Uani 1 1 d . . . . .
C7 C -0.2718(5) -0.3572(5) -0.04940(17) 0.0347(12) Uani 1 1 d . . . . .
H7 H -0.354310 -0.397771 -0.037921 0.042 Uiso 1 1 calc R U . . .
C8 C -0.1578(5) -0.2316(5) 0.03825(18) 0.0367(12) Uani 1 1 d . . . . .
H8 H -0.239955 -0.275692 0.049804 0.044 Uiso 1 1 calc R U . . .
C9 C -0.0452(5) -0.1368(4) 0.07150(18) 0.0368(13) Uani 1 1 d . . . . .
H9 H -0.050225 -0.115652 0.105597 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0788(5) -0.0708(4) 0.05426(18) 0.0322(12) Uani 1 1 d . . . . .
C11 C 0.0936(5) -0.1028(4) 0.00458(17) 0.0312(12) Uani 1 1 d . . . . .
C12 C 0.2300(5) -0.0274(4) -0.01204(18) 0.0341(12) Uani 1 1 d . . . . .
H12A H 0.291791 0.043851 0.015603 0.041 Uiso 1 1 calc R U . . .
H12B H 0.216925 0.012995 -0.043247 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1934(5) 0.0453(5) 0.14092(17) 0.0479(15) Uani 1 1 d . . . . .
H13A H 0.123480 0.066674 0.145164 0.072 Uiso 1 1 calc R U . . .
H13B H 0.280640 0.115428 0.158924 0.072 Uiso 1 1 calc R U . . .
H13C H 0.175140 -0.035755 0.155431 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2999(5) -0.1070(4) -0.02387(17) 0.0326(12) Uani 1 1 d . . . . .
C15 C 0.3251(5) -0.1179(5) -0.07353(18) 0.0347(12) Uani 1 1 d . . . . .
C16 C 0.3918(5) -0.1876(5) -0.08603(18) 0.0384(13) Uani 1 1 d . . . . .
H16 H 0.407059 -0.193086 -0.119937 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4339(5) -0.2470(5) -0.04802(18) 0.0383(12) Uani 1 1 d . . . . .
H17 H 0.477361 -0.293459 -0.056270 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4119(5) -0.2383(5) 0.00408(17) 0.0344(12) Uani 1 1 d . . . . .
C19 C 0.3454(5) -0.1668(4) 0.01593(17) 0.0317(11) Uani 1 1 d . . . . .
C20 C 0.3315(5) -0.1569(5) 0.06886(18) 0.0356(12) Uani 1 1 d . . . . .
H20 H 0.292572 -0.107206 0.078564 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3733(5) -0.2176(5) 0.10607(18) 0.0363(12) Uani 1 1 d . . . . .
H21 H 0.360712 -0.209670 0.140256 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4351(5) -0.2924(4) 0.09387(17) 0.0310(11) Uani 1 1 d . . . . .
C23 C 0.4552(5) -0.3005(4) 0.04351(17) 0.0336(12) Uani 1 1 d . . . . .
H23 H 0.497842 -0.347549 0.035001 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2845(6) -0.0839(6) -0.16459(19) 0.0542(16) Uani 1 1 d . . . . .
H24A H 0.253608 -0.033343 -0.185941 0.081 Uiso 1 1 calc R U . . .
H24B H 0.225680 -0.176542 -0.176193 0.081 Uiso 1 1 calc R U . . .
H24C H 0.376234 -0.059425 -0.167711 0.081 Uiso 1 1 calc R U . . .
C25 C 0.4859(5) -0.3529(5) 0.13668(17) 0.0346(12) Uani 1 1 d . . . . .
B1 B -0.5114(6) -0.4256(6) -0.1642(2) 0.0384(15) Uani 1 1 d . . . . .
H1 H -0.496916 -0.326943 -0.152810 0.046 Uiso 1 1 calc R U . . .
B2 B -0.4105(6) -0.4475(6) -0.2043(2) 0.0371(14) Uani 1 1 d . . . . .
H2 H -0.330332 -0.363331 -0.219129 0.044 Uiso 1 1 calc R U . . .
B3 B -0.3902(6) -0.5850(6) -0.1849(2) 0.0349(14) Uani 1 1 d . . . . .
H3A H -0.296127 -0.589193 -0.186091 0.042 Uiso 1 1 calc R U . . .
B4 B 0.5536(6) -0.2723(6) 0.1986(2) 0.0398(15) Uani 1 1 d . . . . .
H4A H 0.566038 -0.174359 0.209888 0.048 Uiso 1 1 calc R U . . .
B5 B 0.5117(6) -0.3942(6) 0.2424(2) 0.0380(15) Uani 1 1 d . . . . .
H5 H 0.497877 -0.375649 0.282167 0.046 Uiso 1 1 calc R U . . .
B6 B 0.5866(6) -0.4930(6) 0.2284(2) 0.0422(15) Uani 1 1 d . . . . .
H6 H 0.622090 -0.538733 0.259430 0.051 Uiso 1 1 calc R U . . .
B7 B 0.6756(6) -0.4307(6) 0.1766(2) 0.0408(15) Uani 1 1 d . . . . .
H7A H 0.768124 -0.436095 0.173451 0.049 Uiso 1 1 calc R U . . .
B8 B 0.5526(6) -0.4500(5) 0.1206(2) 0.0333(13) Uani 1 1 d . . . . .
H8A H 0.562535 -0.468589 0.080204 0.040 Uiso 1 1 calc R U . . .
B9 B 0.6567(6) -0.2917(6) 0.1578(2) 0.0376(15) Uani 1 1 d . . . . .
H9A H 0.736015 -0.207792 0.142505 0.045 Uiso 1 1 calc R U . . .
B10 B 0.6754(6) -0.3198(6) 0.2256(2) 0.0437(16) Uani 1 1 d . . . . .
H10 H 0.768101 -0.253072 0.254593 0.052 Uiso 1 1 calc R U . . .
O3 O 0.7900(3) 0.8186(3) 0.42161(12) 0.0393(9) Uani 1 1 d . . . . .
O4 O 0.7367(3) 0.6644(3) 0.62141(12) 0.0393(9) Uani 1 1 d . . . . .
C26 C 1.4136(5) 0.9249(5) 0.64105(17) 0.0345(12) Uani 1 1 d . . . . .
C27 C 1.2789(5) 0.8847(4) 0.60244(17) 0.0310(11) Uani 1 1 d . . . . .
C28 C 1.1555(5) 0.8185(4) 0.61983(17) 0.0345(12) Uani 1 1 d . . . . .
H28 H 1.155988 0.793709 0.653687 0.041 Uiso 1 1 calc R U . . .
C29 C 1.0335(5) 0.7891(5) 0.58796(18) 0.0361(12) Uani 1 1 d . . . . .
H29 H 0.952736 0.745441 0.600516 0.043 Uiso 1 1 calc R U . . .
C30 C 1.0297(5) 0.8248(4) 0.53632(16) 0.0295(11) Uani 1 1 d . . . . .
C31 C 1.1534(5) 0.8889(4) 0.51851(17) 0.0314(12) Uani 1 1 d . . . . .
C32 C 1.2778(5) 0.9187(5) 0.55252(18) 0.0366(12) Uani 1 1 d . . . . .
H32 H 1.359484 0.962004 0.540605 0.044 Uiso 1 1 calc R U . . .
C33 C 1.1526(5) 0.9255(5) 0.46690(18) 0.0382(13) Uani 1 1 d . . . . .
H33 H 1.234451 0.967092 0.454968 0.046 Uiso 1 1 calc R U . . .
C34 C 1.0340(5) 0.9010(5) 0.43413(18) 0.0373(13) Uani 1 1 d . . . . .
H34 H 1.034317 0.924214 0.400052 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9123(5) 0.8402(4) 0.45300(17) 0.0341(12) Uani 1 1 d . . . . .
C36 C 0.9029(5) 0.7975(4) 0.50172(17) 0.0310(12) Uani 1 1 d . . . . .
C37 C 0.7692(5) 0.7373(4) 0.52100(17) 0.0339(12) Uani 1 1 d . . . . .
H37A H 0.702443 0.745160 0.495044 0.041 Uiso 1 1 calc R U . . .
H37B H 0.782961 0.790525 0.553146 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7872(6) 0.8334(6) 0.36700(18) 0.0481(15) Uani 1 1 d . . . . .
H38A H 0.694558 0.800583 0.348933 0.072 Uiso 1 1 calc R U . . .
H38B H 0.824509 0.784135 0.352479 0.072 Uiso 1 1 calc R U . . .
H38C H 0.840637 0.925325 0.362856 0.072 Uiso 1 1 calc R U . . .
C39 C 0.7073(5) 0.5933(5) 0.53190(17) 0.0318(11) Uani 1 1 d . . . . .
C40 C 0.6903(5) 0.5601(5) 0.58246(17) 0.0342(12) Uani 1 1 d . . . . .
C41 C 0.6292(5) 0.4294(5) 0.59354(19) 0.0407(13) Uani 1 1 d . . . . .
H41 H 0.619094 0.411298 0.627785 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5839(5) 0.3277(5) 0.55489(18) 0.0416(13) Uani 1 1 d . . . . .
H42 H 0.544861 0.240852 0.562901 0.050 Uiso 1 1 calc R U . . .
C43 C 0.5965(5) 0.3547(4) 0.50218(17) 0.0328(12) Uani 1 1 d . . . . .
C44 C 0.6570(5) 0.4875(5) 0.49107(17) 0.0332(12) Uani 1 1 d . . . . .
C45 C 0.6623(5) 0.5091(5) 0.43759(18) 0.0356(12) Uani 1 1 d . . . . .
H45 H 0.698961 0.594941 0.428469 0.043 Uiso 1 1 calc R U . . .
C46 C 0.6136(5) 0.4041(5) 0.39906(18) 0.0389(13) Uani 1 1 d . . . . .
H46 H 0.618510 0.420851 0.364348 0.047 Uiso 1 1 calc R U . . .
C47 C 0.5572(5) 0.2736(5) 0.41074(17) 0.0326(12) Uani 1 1 d . . . . .
C48 C 0.5469(5) 0.2495(5) 0.46129(17) 0.0359(12) Uani 1 1 d . . . . .
H48 H 0.506622 0.162550 0.469228 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7683(6) 0.6406(6) 0.67470(19) 0.0561(17) Uani 1 1 d . . . . .
H49A H 0.826211 0.601408 0.676613 0.084 Uiso 1 1 calc R U . . .
H49B H 0.685219 0.581652 0.685814 0.084 Uiso 1 1 calc R U . . .
H49C H 0.814468 0.722995 0.697254 0.084 Uiso 1 1 calc R U . . .
C50 C 0.4998(5) 0.1620(5) 0.36672(17) 0.0361(12) Uani 1 1 d . . . . .
B11 B 1.5266(6) 1.0854(6) 0.6656(2) 0.0402(15) Uani 1 1 d . . . . .
H11 H 1.510934 1.169743 0.656185 0.048 Uiso 1 1 calc R U . . .
B12 B 1.4297(6) 0.9672(6) 0.7059(2) 0.0393(15) Uani 1 1 d . . . . .
H12 H 1.350345 0.974179 0.722770 0.047 Uiso 1 1 calc R U . . .
B13 B 1.4102(6) 0.8114(6) 0.6835(2) 0.0404(15) Uani 1 1 d . . . . .
H13 H 1.317528 0.717574 0.684954 0.048 Uiso 1 1 calc R U . . .
B14 B 0.4361(6) 0.0017(5) 0.3808(2) 0.0336(14) Uani 1 1 d . . . . .
H14 H 0.430176 -0.024723 0.421141 0.040 Uiso 1 1 calc R U . . .
B15 B 0.3088(6) -0.0977(6) 0.3251(2) 0.0431(16) Uani 1 1 d . . . . .
H15 H 0.217392 -0.190822 0.328318 0.052 Uiso 1 1 calc R U . . .
B16 B 0.3913(6) -0.0783(6) 0.2706(2) 0.0440(16) Uani 1 1 d . . . . .
H16A H 0.353743 -0.158068 0.238195 0.053 Uiso 1 1 calc R U . . .
B17 B 0.4642(6) 0.0915(6) 0.2598(2) 0.0431(16) Uani 1 1 d . . . . .
H17A H 0.474325 0.122003 0.220137 0.052 Uiso 1 1 calc R U . . .
B18 B 0.4250(6) 0.1756(6) 0.3064(2) 0.0410(15) Uani 1 1 d . . . . .
H18 H 0.410056 0.260432 0.297252 0.049 Uiso 1 1 calc R U . . .
B19 B 0.3292(6) 0.0590(6) 0.3473(2) 0.0387(15) Uani 1 1 d . . . . .
H19 H 0.252009 0.067843 0.365000 0.046 Uiso 1 1 calc R U . . .
B20 B 0.3029(6) 0.0099(6) 0.2786(2) 0.0428(16) Uani 1 1 d . . . . .
H20A H 0.207573 -0.013544 0.251278 0.051 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C10 O1 C13 117.8(4) . . ?
C15 O2 C24 118.7(4) . . ?
C2 C1 C25 120.5(3) . 2_545 ?
C2 C1 B1 120.7(4) . . ?
C2 C1 B2 119.5(4) . . ?
C2 C1 B3 117.2(4) . . ?
C2 C1 B8 119.5(4) . 2_545 ?
B1 C1 C25 109.9(4) . 2_545 ?
B1 C1 B2 62.3(3) . . ?
B1 C1 B3 113.6(4) . . ?
B1 C1 B8 62.9(3) . 2_545 ?
B2 C1 C25 110.1(3) . 2_545 ?
B2 C1 B3 62.8(3) . . ?
B2 C1 B8 113.4(4) . 2_545 ?
B3 C1 C25 60.3(3) . 2_545 ?
B8 C1 C25 59.5(3) 2_545 2_545 ?
B8 C1 B3 111.5(4) 2_545 . ?
C3 C2 C1 119.6(4) . . ?
C7 C2 C1 122.3(5) . . ?
C7 C2 C3 117.9(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C11 121.9(5) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C11 119.7(4) . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 C8 119.9(4) . . ?
C8 C6 C7 120.7(5) . . ?
C2 C7 C6 122.0(5) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C6 C8 H8 119.6 . . ?
C9 C8 C6 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
O1 C10 C9 121.4(4) . . ?
O1 C10 C11 116.1(5) . . ?
C11 C10 C9 122.5(4) . . ?
C5 C11 C12 122.4(4) . . ?
C10 C11 C5 117.2(5) . . ?
C10 C11 C12 120.2(4) . . ?
C11 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
C11 C12 C14 116.7(4) . . ?
H12A C12 H12B 107.3 . . ?
C14 C12 H12A 108.1 . . ?
C14 C12 H12B 108.1 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 120.3(4) . . ?
C15 C14 C19 118.1(5) . . ?
C19 C14 C12 121.5(4) . . ?
O2 C15 C14 116.6(5) . . ?
O2 C15 C16 120.9(4) . . ?
C14 C15 C16 122.4(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 C23 120.5(4) . . ?
C23 C18 C17 120.6(5) . . ?
C18 C19 C14 120.4(4) . . ?
C20 C19 C14 123.3(5) . . ?
C20 C19 C18 116.3(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C25 119.9(4) . . ?
C23 C22 C21 118.3(4) . . ?
C23 C22 C25 121.7(4) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C25 B3 59.7(3) 2_545 2_545 ?
C22 C25 C1 120.7(3) . 2_545 ?
C22 C25 B3 117.7(4) . 2_545 ?
C22 C25 B4 120.1(4) . . ?
C22 C25 B8 119.2(4) . . ?
C22 C25 B9 119.9(4) . . ?
B4 C25 C1 109.1(4) . 2_545 ?
B4 C25 B3 62.1(3) . 2_545 ?
B4 C25 B8 113.5(4) . . ?
B4 C25 B9 63.4(3) . . ?
B8 C25 C1 59.7(3) . 2_545 ?
B8 C25 B3 111.1(4) . 2_545 ?
B9 C25 C1 110.3(4) . 2_545 ?
B9 C25 B3 114.3(4) . 2_545 ?
B9 C25 B8 62.8(3) . . ?
C1 B1 H1 124.0 . . ?
C1 B1 B2 58.9(3) . . ?
C1 B1 B6 105.6(4) . 2_545 ?
C1 B1 B7 105.8(4) . 2_545 ?
C1 B1 B8 58.6(3) . 2_545 ?
B2 B1 H1 121.5 . . ?
B2 B1 B7 108.5(4) . 2_545 ?
B2 B1 B8 107.2(4) . 2_545 ?
B6 B1 H1 122.2 2_545 . ?
B6 B1 B2 60.3(3) 2_545 . ?
B6 B1 B7 60.2(3) 2_545 2_545 ?
B6 B1 B8 107.2(4) 2_545 2_545 ?
B7 B1 H1 121.8 2_545 . ?
B7 B1 B8 59.7(3) 2_545 2_545 ?
B8 B1 H1 122.4 2_545 . ?
C1 B2 B1 58.8(3) . . ?
C1 B2 H2 124.1 . . ?
C1 B2 B3 59.0(3) . . ?
C1 B2 B5 105.7(4) . 2_545 ?
C1 B2 B6 105.0(4) . 2_545 ?
B1 B2 H2 121.7 . . ?
B1 B2 B3 107.7(4) . . ?
B1 B2 B5 108.1(4) . 2_545 ?
B1 B2 B6 59.6(3) . 2_545 ?
B3 B2 H2 121.7 . . ?
B5 B2 H2 121.9 2_545 . ?
B5 B2 B3 60.0(3) 2_545 . ?
B6 B2 H2 122.5 2_545 . ?
B6 B2 B3 107.7(4) 2_545 . ?
B6 B2 B5 60.3(3) 2_545 2_545 ?
C1 B3 C25 60.0(3) . 2_545 ?
C1 B3 B2 58.2(3) . . ?
C1 B3 H3A 123.2 . . ?
C1 B3 B4 106.2(4) . 2_545 ?
C1 B3 B5 105.1(4) . 2_545 ?
C25 B3 B2 106.3(4) 2_545 . ?
C25 B3 H3A 123.4 2_545 . ?
C25 B3 B4 58.0(3) 2_545 2_545 ?
C25 B3 B5 104.8(4) 2_545 2_545 ?
B2 B3 H3A 122.1 . . ?
B4 B3 B2 107.7(4) 2_545 . ?
B4 B3 H3A 122.4 2_545 . ?
B4 B3 B5 59.6(3) 2_545 2_545 ?
B5 B3 B2 59.9(3) 2_545 . ?
B5 B3 H3A 123.3 2_545 . ?
C25 B4 B3 59.9(3) . 2_545 ?
C25 B4 H4A 123.6 . . ?
C25 B4 B5 107.1(4) . . ?
C25 B4 B9 58.4(3) . . ?
C25 B4 B10 105.7(4) . . ?
B3 B4 H4A 121.0 2_545 . ?
B3 B4 B9 108.4(4) 2_545 . ?
B3 B4 B10 108.4(4) 2_545 . ?
B5 B4 B3 60.7(3) . 2_545 ?
B5 B4 H4A 121.2 . . ?
B5 B4 B9 109.0(4) . . ?
B5 B4 B10 60.1(3) . . ?
B9 B4 H4A 121.4 . . ?
B10 B4 H4A 122.2 . . ?
B10 B4 B9 60.4(3) . . ?
B2 B5 B3 60.1(3) 2_545 2_545 ?
B2 B5 H5 121.8 2_545 . ?
B3 B5 H5 122.0 2_545 . ?
B4 B5 B2 107.9(4) . 2_545 ?
B4 B5 B3 59.7(3) . 2_545 ?
B4 B5 H5 121.8 . . ?
B4 B5 B6 107.5(4) . . ?
B4 B5 B10 60.1(3) . . ?
B6 B5 B2 59.4(3) . 2_545 ?
B6 B5 B3 107.1(4) . 2_545 ?
B6 B5 H5 122.4 . . ?
B10 B5 B2 107.7(4) . 2_545 ?
B10 B5 B3 107.7(4) . 2_545 ?
B10 B5 H5 121.8 . . ?
B10 B5 B6 59.7(4) . . ?
B1 B6 B2 60.1(3) 2_545 2_545 ?
B1 B6 B5 108.6(4) 2_545 . ?
B1 B6 H6 121.2 2_545 . ?
B1 B6 B7 60.5(3) 2_545 . ?
B1 B6 B10 109.0(4) 2_545 . ?
B2 B6 B5 60.3(3) 2_545 . ?
B2 B6 H6 121.4 2_545 . ?
B2 B6 B7 108.7(4) 2_545 . ?
B2 B6 B10 108.5(4) 2_545 . ?
B5 B6 H6 121.6 . . ?
B7 B6 B5 108.5(4) . . ?
B7 B6 H6 121.2 . . ?
B10 B6 B5 59.8(4) . . ?
B10 B6 H6 121.3 . . ?
B10 B6 B7 60.5(3) . . ?
B1 B7 H7A 121.7 2_545 . ?
B1 B7 B9 108.6(4) 2_545 . ?
B1 B7 B10 107.4(5) 2_545 . ?
B6 B7 B1 59.3(3) . 2_545 ?
B6 B7 H7A 122.3 . . ?
B6 B7 B9 108.0(5) . . ?
B6 B7 B10 59.7(3) . . ?
B8 B7 B1 60.3(3) . 2_545 ?
B8 B7 B6 107.0(4) . . ?
B8 B7 H7A 122.3 . . ?
B8 B7 B9 59.8(3) . . ?
B8 B7 B10 107.0(4) . . ?
B9 B7 H7A 121.2 . . ?
B10 B7 H7A 122.3 . . ?
B10 B7 B9 60.1(3) . . ?
C1 B8 B1 58.5(3) 2_545 2_545 ?
C1 B8 B7 105.9(4) 2_545 . ?
C1 B8 H8A 122.6 2_545 . ?
C1 B8 B9 107.7(4) 2_545 . ?
C25 B8 C1 60.8(3) . 2_545 ?
C25 B8 B1 107.4(4) . 2_545 ?
C25 B8 B7 106.1(4) . . ?
C25 B8 H8A 122.6 . . ?
C25 B8 B9 58.4(3) . . ?
B1 B8 H8A 121.6 2_545 . ?
B7 B8 B1 60.0(3) . 2_545 ?
B7 B8 H8A 122.7 . . ?
B7 B8 B9 60.7(3) . . ?
B9 B8 B1 109.1(4) . 2_545 ?
B9 B8 H8A 121.3 . . ?
C25 B9 B4 58.2(3) . . ?
C25 B9 B7 105.4(4) . . ?
C25 B9 B8 58.7(3) . . ?
C25 B9 H9A 124.2 . . ?
C25 B9 B10 104.7(4) . . ?
B4 B9 B7 107.0(4) . . ?
B4 B9 H9A 122.7 . . ?
B4 B9 B10 59.4(3) . . ?
B7 B9 H9A 122.3 . . ?
B8 B9 B4 106.0(4) . . ?
B8 B9 B7 59.5(3) . . ?
B8 B9 H9A 122.6 . . ?
B8 B9 B10 106.6(4) . . ?
B10 B9 B7 59.8(3) . . ?
B10 B9 H9A 122.8 . . ?
B4 B10 B7 107.8(4) . . ?
B4 B10 B9 60.2(3) . . ?
B4 B10 H10 122.0 . . ?
B5 B10 B4 59.7(3) . . ?
B5 B10 B7 108.3(4) . . ?
B5 B10 B9 108.5(4) . . ?
B5 B10 H10 121.4 . . ?
B6 B10 B4 107.7(4) . . ?
B6 B10 B5 60.4(4) . . ?
B6 B10 B7 59.7(4) . . ?
B6 B10 B9 108.1(4) . . ?
B6 B10 H10 121.8 . . ?
B7 B10 B9 60.1(3) . . ?
B7 B10 H10 121.8 . . ?
B9 B10 H10 121.4 . . ?
C35 O3 C38 118.0(4) . . ?
C40 O4 C49 117.0(4) . . ?
C27 C26 C50 118.4(3) . 2_766 ?
C27 C26 B11 122.4(4) . . ?
C27 C26 B12 120.2(4) . . ?
C27 C26 B13 115.8(4) . . ?
C27 C26 B14 119.5(4) . 2_766 ?
B11 C26 C50 110.3(4) . 2_766 ?
B11 C26 B13 114.2(4) . . ?
B11 C26 B14 62.9(3) . 2_766 ?
B12 C26 C50 110.1(4) . 2_766 ?
B12 C26 B11 63.3(3) . . ?
B12 C26 B13 62.7(3) . . ?
B12 C26 B14 114.0(4) . 2_766 ?
B13 C26 C50 59.8(3) . 2_766 ?
B14 C26 C50 59.6(3) 2_766 2_766 ?
B14 C26 B13 111.2(4) 2_766 . ?
C28 C27 C26 119.3(4) . . ?
C32 C27 C26 121.4(5) . . ?
C32 C27 C28 119.2(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C36 122.1(5) . . ?
C31 C30 C29 118.1(4) . . ?
C31 C30 C36 119.8(4) . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 C33 119.3(4) . . ?
C33 C31 C32 120.6(5) . . ?
C27 C32 C31 120.7(5) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C31 C33 H33 119.3 . . ?
C34 C33 C31 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.5(5) . . ?
C35 C34 H34 120.7 . . ?
O3 C35 C34 120.3(4) . . ?
C36 C35 O3 115.7(5) . . ?
C36 C35 C34 124.0(4) . . ?
C30 C36 C37 121.1(4) . . ?
C35 C36 C30 116.9(5) . . ?
C35 C36 C37 121.7(4) . . ?
C36 C37 H37A 107.9 . . ?
C36 C37 H37B 107.9 . . ?
C36 C37 C39 117.8(4) . . ?
H37A C37 H37B 107.2 . . ?
C39 C37 H37A 107.9 . . ?
C39 C37 H37B 107.9 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 120.5(4) . . ?
C40 C39 C44 117.3(4) . . ?
C44 C39 C37 122.0(4) . . ?
O4 C40 C39 116.4(4) . . ?
O4 C40 C41 121.4(4) . . ?
C41 C40 C39 122.2(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 119.0(4) . . ?
C44 C43 C48 120.5(4) . . ?
C48 C43 C42 120.5(4) . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 C45 116.9(4) . . ?
C45 C44 C39 122.3(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(5) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(5) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C50 119.6(4) . . ?
C48 C47 C46 118.9(4) . . ?
C48 C47 C50 121.4(4) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.2(5) . . ?
C47 C48 H48 119.4 . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
O4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 C26 120.0(4) . 2_766 ?
C47 C50 B13 116.7(4) . 2_766 ?
C47 C50 B14 120.0(4) . . ?
C47 C50 B18 120.1(4) . . ?
C47 C50 B19 121.7(4) . . ?
B13 C50 C26 59.6(3) 2_766 2_766 ?
B14 C50 C26 59.2(3) . 2_766 ?
B14 C50 B13 110.7(4) . 2_766 ?
B18 C50 C26 109.3(4) . 2_766 ?
B18 C50 B13 62.5(3) . 2_766 ?
B18 C50 B14 113.3(4) . . ?
B19 C50 C26 109.5(4) . 2_766 ?
B19 C50 B13 113.8(4) . 2_766 ?
B19 C50 B14 62.6(3) . . ?
B19 C50 B18 63.1(3) . . ?
C26 B11 H11 124.2 . . ?
C26 B11 B12 58.2(3) . . ?
C26 B11 B14 58.6(3) . 2_766 ?
C26 B11 B15 105.5(4) . 2_766 ?
C26 B11 B16 105.3(4) . 2_766 ?
B12 B11 H11 122.1 . . ?
B12 B11 B16 60.3(3) . 2_766 ?
B14 B11 H11 122.4 2_766 . ?
B14 B11 B12 106.5(4) 2_766 . ?
B14 B11 B15 59.8(3) 2_766 2_766 ?
B14 B11 B16 107.1(4) 2_766 2_766 ?
B15 B11 H11 122.1 2_766 . ?
B15 B11 B12 107.8(5) 2_766 . ?
B15 B11 B16 59.8(3) 2_766 2_766 ?
B16 B11 H11 122.2 2_766 . ?
C26 B12 B11 58.6(3) . . ?
C26 B12 H12 123.9 . . ?
C26 B12 B13 59.5(3) . . ?
C26 B12 B16 105.3(4) . 2_766 ?
C26 B12 B17 105.8(4) . 2_766 ?
B11 B12 H12 121.9 . . ?
B11 B12 B16 60.0(3) . 2_766 ?
B13 B12 B11 107.8(4) . . ?
B13 B12 H12 121.5 . . ?
B13 B12 B16 107.7(5) . 2_766 ?
B13 B12 B17 59.9(3) . 2_766 ?
B16 B12 H12 122.4 2_766 . ?
B17 B12 B11 107.7(5) 2_766 . ?
B17 B12 H12 122.3 2_766 . ?
B17 B12 B16 59.7(3) 2_766 2_766 ?
C26 B13 C50 60.5(3) . 2_766 ?
C26 B13 B12 57.8(3) . . ?
C26 B13 H13 123.4 . . ?
C26 B13 B17 104.6(4) . 2_766 ?
C26 B13 B18 106.5(4) . 2_766 ?
C50 B13 B12 106.8(4) 2_766 . ?
C50 B13 H13 123.1 2_766 . ?
C50 B13 B17 104.9(4) 2_766 2_766 ?
C50 B13 B18 58.1(3) 2_766 2_766 ?
B12 B13 H13 121.8 . . ?
B12 B13 B18 108.3(4) . 2_766 ?
B17 B13 B12 60.1(3) 2_766 . ?
B17 B13 H13 123.5 2_766 . ?
B17 B13 B18 59.8(3) 2_766 2_766 ?
B18 B13 H13 122.0 2_766 . ?
C26 B14 C50 61.2(3) 2_766 . ?
C26 B14 B11 58.4(3) 2_766 2_766 ?
C26 B14 H14 122.6 2_766 . ?
C26 B14 B15 105.6(4) 2_766 . ?
C26 B14 B19 107.6(4) 2_766 . ?
C50 B14 B11 108.0(4) . 2_766 ?
C50 B14 H14 122.4 . . ?
C50 B14 B15 105.9(4) . . ?
C50 B14 B19 58.3(3) . . ?
B11 B14 H14 121.3 2_766 . ?
B15 B14 B11 60.2(3) . 2_766 ?
B15 B14 H14 123.0 . . ?
B19 B14 B11 109.3(4) . 2_766 ?
B19 B14 H14 121.4 . . ?
B19 B14 B15 60.4(3) . . ?
B11 B15 H15 121.3 2_766 . ?
B11 B15 B19 108.5(4) 2_766 . ?
B14 B15 B11 60.0(3) . 2_766 ?
B14 B15 H15 122.3 . . ?
B14 B15 B16 107.6(4) . . ?
B14 B15 B19 59.6(3) . . ?
B16 B15 B11 60.2(3) . 2_766 ?
B16 B15 H15 121.7 . . ?
B16 B15 B19 108.5(5) . . ?
B19 B15 H15 121.3 . . ?
B20 B15 B11 108.2(5) . 2_766 ?
B20 B15 B14 107.4(4) . . ?
B20 B15 H15 121.8 . . ?
B20 B15 B16 59.9(4) . . ?
B20 B15 B19 60.4(3) . . ?
B11 B16 B12 59.7(3) 2_766 2_766 ?
B11 B16 H16A 121.8 2_766 . ?
B12 B16 H16A 122.0 2_766 . ?
B15 B16 B11 59.9(3) . 2_766 ?
B15 B16 B12 107.4(4) . 2_766 ?
B15 B16 H16A 122.2 . . ?
B15 B16 B17 107.3(4) . . ?
B17 B16 B11 107.5(4) . 2_766 ?
B17 B16 B12 59.8(3) . 2_766 ?
B17 B16 H16A 122.1 . . ?
B20 B16 B11 107.9(4) . 2_766 ?
B20 B16 B12 107.8(4) . 2_766 ?
B20 B16 B15 59.8(3) . . ?
B20 B16 H16A 121.7 . . ?
B20 B16 B17 59.9(4) . . ?
B12 B17 H17A 121.4 2_766 . ?
B13 B17 B12 60.0(3) 2_766 2_766 ?
B13 B17 B16 108.3(4) 2_766 . ?
B13 B17 H17A 121.7 2_766 . ?
B16 B17 B12 60.5(3) . 2_766 ?
B16 B17 H17A 121.4 . . ?
B18 B17 B12 108.6(4) . 2_766 ?
B18 B17 B13 60.2(3) . 2_766 ?
B18 B17 B16 108.6(4) . . ?
B18 B17 H17A 121.2 . . ?
B18 B17 B20 60.4(3) . . ?
B20 B17 B12 108.3(4) . 2_766 ?
B20 B17 B13 108.1(4) . 2_766 ?
B20 B17 B16 59.8(4) . . ?
B20 B17 H17A 121.7 . . ?
C50 B18 B13 59.4(3) . 2_766 ?
C50 B18 B17 106.2(4) . . ?
C50 B18 H18 123.9 . . ?
C50 B18 B19 58.2(3) . . ?
C50 B18 B20 105.4(4) . . ?
B13 B18 H18 121.7 2_766 . ?
B13 B18 B20 107.6(5) 2_766 . ?
B17 B18 B13 60.1(3) . 2_766 ?
B17 B18 H18 121.9 . . ?
B17 B18 B19 108.1(5) . . ?
B17 B18 B20 59.8(4) . . ?
B19 B18 B13 107.4(4) . 2_766 ?
B19 B18 H18 121.9 . . ?
B19 B18 B20 60.3(3) . . ?
B20 B18 H18 122.3 . . ?
C50 B19 B14 59.2(3) . . ?
C50 B19 B15 106.2(4) . . ?
C50 B19 B18 58.7(3) . . ?
C50 B19 H19 123.6 . . ?
C50 B19 B20 105.6(4) . . ?
B14 B19 B15 60.0(3) . . ?
B14 B19 B18 107.1(4) . . ?
B14 B19 H19 122.1 . . ?
B14 B19 B20 106.9(4) . . ?
B15 B19 H19 122.1 . . ?
B15 B19 B20 59.4(3) . . ?
B18 B19 B15 107.6(5) . . ?
B18 B19 H19 122.0 . . ?
B18 B19 B20 60.0(3) . . ?
B20 B19 H19 122.7 . . ?
B15 B20 B16 60.4(4) . . ?
B15 B20 B17 108.0(4) . . ?
B15 B20 B18 108.0(4) . . ?
B15 B20 B19 60.2(3) . . ?
B15 B20 H20A 121.6 . . ?
B16 B20 B17 60.3(4) . . ?
B16 B20 B18 108.5(4) . . ?
B16 B20 B19 108.7(4) . . ?
B16 B20 H20A 121.1 . . ?
B17 B20 B18 59.8(3) . . ?
B17 B20 B19 107.6(4) . . ?
B17 B20 H20A 122.0 . . ?
B18 B20 B19 59.7(3) . . ?
B18 B20 H20A 121.8 . . ?
B19 B20 H20A 121.7 . . ?
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
O1 C10 1.382(5) . ?
O1 C13 1.425(5) . ?
O2 C15 1.373(5) . ?
O2 C24 1.428(6) . ?
C1 C2 1.514(6) . ?
C1 C25 1.728(7) 2_545 ?
C1 B1 1.706(7) . ?
C1 B2 1.707(7) . ?
C1 B3 1.722(7) . ?
C1 B8 1.709(8) 2_545 ?
C2 C3 1.407(7) . ?
C2 C7 1.371(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(6) . ?
C5 C6 1.404(7) . ?
C5 C11 1.438(6) . ?
C6 C7 1.420(6) . ?
C6 C8 1.409(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.356(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(7) . ?
C10 C11 1.391(6) . ?
C11 C12 1.513(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.532(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.380(6) . ?
C14 C19 1.420(6) . ?
C15 C16 1.410(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.424(6) . ?
C18 C19 1.420(7) . ?
C18 C23 1.421(6) . ?
C19 C20 1.415(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.410(7) . ?
C22 C23 1.370(6) . ?
C22 C25 1.508(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 B3 1.732(8) 2_545 ?
C25 B4 1.698(6) . ?
C25 B8 1.706(8) . ?
C25 B9 1.701(7) . ?
B1 H1 1.1000 . ?
B1 B2 1.766(9) . ?
B1 B6 1.757(7) 2_545 ?
B1 B7 1.777(8) 2_545 ?
B1 B8 1.782(8) 2_545 ?
B2 H2 1.1000 . ?
B2 B3 1.787(8) . ?
B2 B5 1.784(8) 2_545 ?
B2 B6 1.768(8) 2_545 ?
B3 H3A 1.1000 . ?
B3 B4 1.769(8) 2_545 ?
B3 B5 1.785(7) 2_545 ?
B4 H4A 1.1000 . ?
B4 B5 1.766(8) . ?
B4 B9 1.787(9) . ?
B4 B10 1.773(9) . ?
B5 H5 1.1000 . ?
B5 B6 1.784(9) . ?
B5 B10 1.773(9) . ?
B6 H6 1.1000 . ?
B6 B7 1.772(9) . ?
B6 B10 1.771(9) . ?
B7 H7A 1.1000 . ?
B7 B8 1.772(7) . ?
B7 B9 1.792(9) . ?
B7 B10 1.786(8) . ?
B8 H8A 1.1000 . ?
B8 B9 1.777(7) . ?
B9 H9A 1.1000 . ?
B9 B10 1.791(8) . ?
B10 H10 1.1000 . ?
O3 C35 1.396(5) . ?
O3 C38 1.428(5) . ?
O4 C40 1.385(5) . ?
O4 C49 1.437(6) . ?
C26 C27 1.537(6) . ?
C26 C50 1.741(7) 2_766 ?
C26 B11 1.703(7) . ?
C26 B12 1.696(7) . ?
C26 B13 1.726(7) . ?
C26 B14 1.707(8) 2_766 ?
C27 C28 1.397(7) . ?
C27 C32 1.362(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.411(6) . ?
C30 C31 1.404(7) . ?
C30 C36 1.454(6) . ?
C31 C32 1.418(6) . ?
C31 C33 1.413(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.368(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(7) . ?
C35 C36 1.369(6) . ?
C36 C37 1.516(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.523(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.393(6) . ?
C39 C44 1.422(6) . ?
C40 C41 1.390(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.424(6) . ?
C43 C44 1.412(6) . ?
C43 C48 1.419(6) . ?
C44 C45 1.421(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.395(7) . ?
C47 C48 1.359(6) . ?
C47 C50 1.510(6) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 B13 1.729(8) 2_766 ?
C50 B14 1.712(7) . ?
C50 B18 1.704(7) . ?
C50 B19 1.696(7) . ?
B11 H11 1.1000 . ?
B11 B12 1.783(9) . ?
B11 B14 1.780(8) 2_766 ?
B11 B15 1.783(9) 2_766 ?
B11 B16 1.788(8) 2_766 ?
B12 H12 1.1000 . ?
B12 B13 1.781(9) . ?
B12 B16 1.795(8) 2_766 ?
B12 B17 1.782(9) 2_766 ?
B13 H13 1.1000 . ?
B13 B17 1.780(8) 2_766 ?
B13 B18 1.781(9) 2_766 ?
B14 H14 1.1000 . ?
B14 B15 1.776(7) . ?
B14 B19 1.770(8) . ?
B15 H15 1.1000 . ?
B15 B16 1.781(9) . ?
B15 B19 1.785(9) . ?
B15 B20 1.771(9) . ?
B16 H16A 1.1000 . ?
B16 B17 1.781(9) . ?
B16 B20 1.772(9) . ?
B17 H17A 1.1000 . ?
B17 B18 1.774(9) . ?
B17 B20 1.775(9) . ?
B18 H18 1.1000 . ?
B18 B19 1.779(9) . ?
B18 B20 1.785(8) . ?
B19 H19 1.1000 . ?
B19 B20 1.789(7) . ?
B20 H20A 1.1000 . ?
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
O1 C10 C11 C5 -176.5(4) . . . . ?
O1 C10 C11 C12 -1.1(6) . . . . ?
O2 C15 C16 C17 -179.9(4) . . . . ?
C1 C2 C3 C4 173.3(4) . . . . ?
C1 C2 C7 C6 -174.3(4) . . . . ?
C1 C25 B4 B3 -38.0(4) 2_545 . . 2_545 ?
C1 C25 B4 B5 1.6(5) 2_545 . . . ?
C1 C25 B4 B9 103.7(4) 2_545 . . . ?
C1 C25 B4 B10 64.5(5) 2_545 . . . ?
C1 C25 B8 B1 -36.6(3) 2_545 . . 2_545 ?
C1 C25 B8 B7 -99.6(4) 2_545 . . . ?
C1 C25 B8 B9 -138.7(4) 2_545 . . . ?
C1 C25 B9 B4 -101.8(4) 2_545 . . . ?
C1 C25 B9 B7 -1.1(5) 2_545 . . . ?
C1 C25 B9 B8 37.4(4) 2_545 . . . ?
C1 C25 B9 B10 -63.3(5) 2_545 . . . ?
C1 B1 B2 B3 34.4(3) . . . . ?
C1 B1 B2 B5 97.7(4) . . . 2_545 ?
C1 B1 B2 B6 134.9(4) . . . 2_545 ?
C1 B2 B3 C25 37.5(3) . . . 2_545 ?
C1 B2 B3 B4 98.4(4) . . . 2_545 ?
C1 B2 B3 B5 135.4(4) . . . 2_545 ?
C1 B8 B9 C25 -37.2(3) 2_545 . . . ?
C1 B8 B9 B4 -1.9(5) 2_545 . . . ?
C1 B8 B9 B7 98.7(4) 2_545 . . . ?
C1 B8 B9 B10 60.3(5) 2_545 . . . ?
C2 C1 B1 B2 109.6(5) . . . . ?
C2 C1 B1 B6 149.3(4) . . . 2_545 ?
C2 C1 B1 B7 -148.0(4) . . . 2_545 ?
C2 C1 B1 B8 -109.8(5) . . . 2_545 ?
C2 C1 B2 B1 -111.5(5) . . . . ?
C2 C1 B2 B3 107.4(5) . . . . ?
C2 C1 B2 B5 146.6(4) . . . 2_545 ?
C2 C1 B2 B6 -150.7(4) . . . 2_545 ?
C2 C1 B3 C25 111.3(4) . . . 2_545 ?
C2 C1 B3 B2 -111.1(5) . . . . ?
C2 C1 B3 B4 147.8(4) . . . 2_545 ?
C2 C1 B3 B5 -150.0(4) . . . 2_545 ?
C2 C3 C4 C5 1.8(7) . . . . ?
C3 C2 C7 C6 1.5(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C3 C4 C5 C11 -178.0(4) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C4 C5 C6 C8 -179.6(4) . . . . ?
C4 C5 C11 C10 176.3(4) . . . . ?
C4 C5 C11 C12 1.0(7) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
C5 C6 C8 C9 2.6(7) . . . . ?
C5 C11 C12 C14 -67.6(5) . . . . ?
C6 C5 C11 C10 -1.8(6) . . . . ?
C6 C5 C11 C12 -177.1(4) . . . . ?
C6 C8 C9 C10 -0.4(7) . . . . ?
C7 C2 C3 C4 -2.6(7) . . . . ?
C7 C6 C8 C9 -175.9(4) . . . . ?
C8 C6 C7 C2 178.8(5) . . . . ?
C8 C9 C10 O1 177.6(4) . . . . ?
C8 C9 C10 C11 -3.1(7) . . . . ?
C9 C10 C11 C5 4.1(6) . . . . ?
C9 C10 C11 C12 179.6(4) . . . . ?
C10 C11 C12 C14 117.1(4) . . . . ?
C11 C5 C6 C7 177.0(4) . . . . ?
C11 C5 C6 C8 -1.5(6) . . . . ?
C11 C12 C14 C15 118.2(5) . . . . ?
C11 C12 C14 C19 -64.5(5) . . . . ?
C12 C14 C15 O2 -1.7(6) . . . . ?
C12 C14 C15 C16 178.5(4) . . . . ?
C12 C14 C19 C18 -178.9(4) . . . . ?
C12 C14 C19 C20 -0.6(7) . . . . ?
C13 O1 C10 C9 13.6(6) . . . . ?
C13 O1 C10 C11 -165.8(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C14 C19 C20 C21 178.5(4) . . . . ?
C15 C14 C19 C18 -1.5(7) . . . . ?
C15 C14 C19 C20 176.8(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C16 C17 C18 C23 179.7(4) . . . . ?
C17 C18 C19 C14 1.0(7) . . . . ?
C17 C18 C19 C20 -177.4(4) . . . . ?
C17 C18 C23 C22 179.7(4) . . . . ?
C18 C19 C20 C21 -3.1(7) . . . . ?
C19 C14 C15 O2 -179.1(4) . . . . ?
C19 C14 C15 C16 1.1(7) . . . . ?
C19 C18 C23 C22 -0.6(7) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
C20 C21 C22 C25 177.2(4) . . . . ?
C21 C22 C23 C18 -1.6(7) . . . . ?
C21 C22 C25 C1 106.7(5) . . . 2_545 ?
C21 C22 C25 B3 37.2(6) . . . 2_545 ?
C21 C22 C25 B4 -34.9(7) . . . . ?
C21 C22 C25 B8 176.7(4) . . . . ?
C21 C22 C25 B9 -109.6(5) . . . . ?
C22 C25 B4 B3 107.5(5) . . . 2_545 ?
C22 C25 B4 B5 147.1(5) . . . . ?
C22 C25 B4 B9 -110.7(5) . . . . ?
C22 C25 B4 B10 -150.0(5) . . . . ?
C22 C25 B8 C1 -110.5(4) . . . 2_545 ?
C22 C25 B8 B1 -147.1(4) . . . 2_545 ?
C22 C25 B8 B7 150.0(4) . . . . ?
C22 C25 B8 B9 110.8(5) . . . . ?
C22 C25 B9 B4 111.1(5) . . . . ?
C22 C25 B9 B7 -148.3(4) . . . . ?
C22 C25 B9 B8 -109.7(5) . . . . ?
C22 C25 B9 B10 149.6(4) . . . . ?
C23 C18 C19 C14 -178.7(4) . . . . ?
C23 C18 C19 C20 2.8(6) . . . . ?
C23 C22 C25 C1 -77.6(6) . . . 2_545 ?
C23 C22 C25 B3 -147.1(4) . . . 2_545 ?
C23 C22 C25 B4 140.8(5) . . . . ?
C23 C22 C25 B8 -7.6(6) . . . . ?
C23 C22 C25 B9 66.1(6) . . . . ?
C24 O2 C15 C14 -169.8(4) . . . . ?
C24 O2 C15 C16 10.0(7) . . . . ?
C25 C1 C2 C3 110.8(5) 2_545 . . . ?
C25 C1 C2 C7 -73.5(6) 2_545 . . . ?
C25 C1 B1 B2 -102.9(4) 2_545 . . . ?
C25 C1 B1 B6 -63.3(5) 2_545 . . 2_545 ?
C25 C1 B1 B7 -0.5(5) 2_545 . . 2_545 ?
C25 C1 B1 B8 37.7(3) 2_545 . . 2_545 ?
C25 C1 B2 B1 102.5(4) 2_545 . . . ?
C25 C1 B2 B3 -38.6(4) 2_545 . . . ?
C25 C1 B2 B5 0.6(5) 2_545 . . 2_545 ?
C25 C1 B2 B6 63.3(5) 2_545 . . 2_545 ?
C25 C1 B3 B2 137.6(4) 2_545 . . . ?
C25 C1 B3 B4 36.5(3) 2_545 . . 2_545 ?
C25 C1 B3 B5 98.6(4) 2_545 . . 2_545 ?
C25 C22 C23 C18 -177.3(4) . . . . ?
C25 B4 B5 B2 -1.9(6) . . . 2_545 ?
C25 B4 B5 B3 -39.2(4) . . . 2_545 ?
C25 B4 B5 B6 60.8(5) . . . . ?
C25 B4 B5 B10 98.6(4) . . . . ?
C25 B4 B9 B7 -97.9(4) . . . . ?
C25 B4 B9 B8 -35.5(3) . . . . ?
C25 B4 B9 B10 -135.6(4) . . . . ?
C25 B4 B10 B5 -101.0(4) . . . . ?
C25 B4 B10 B6 -62.9(5) . . . . ?
C25 B4 B10 B7 0.2(6) . . . . ?
C25 B4 B10 B9 38.2(4) . . . . ?
C25 B8 B9 B4 35.3(3) . . . . ?
C25 B8 B9 B7 135.9(4) . . . . ?
C25 B8 B9 B10 97.5(4) . . . . ?
C25 B9 B10 B4 -37.9(4) . . . . ?
C25 B9 B10 B5 -1.5(5) . . . . ?
C25 B9 B10 B6 62.5(5) . . . . ?
C25 B9 B10 B7 99.5(4) . . . . ?
B1 C1 C2 C3 -105.1(5) . . . . ?
B1 C1 C2 C7 70.6(6) . . . . ?
B1 C1 B2 B3 -141.1(4) . . . . ?
B1 C1 B2 B5 -102.0(4) . . . 2_545 ?
B1 C1 B2 B6 -39.2(4) . . . 2_545 ?
B1 C1 B3 C25 -100.3(4) . . . 2_545 ?
B1 C1 B3 B2 37.4(4) . . . . ?
B1 C1 B3 B4 -63.7(5) . . . 2_545 ?
B1 C1 B3 B5 -1.6(5) . . . 2_545 ?
B1 B2 B3 C1 -34.3(3) . . . . ?
B1 B2 B3 C25 3.1(5) . . . 2_545 ?
B1 B2 B3 B4 64.1(4) . . . 2_545 ?
B1 B2 B3 B5 101.1(4) . . . 2_545 ?
B1 B6 B7 B8 38.4(4) 2_545 . . . ?
B1 B6 B7 B9 101.4(4) 2_545 . . . ?
B1 B6 B7 B10 138.5(4) 2_545 . . . ?
B1 B6 B10 B4 63.1(6) 2_545 . . . ?
B1 B6 B10 B5 100.9(4) 2_545 . . . ?
B1 B6 B10 B7 -37.6(4) 2_545 . . . ?
B1 B6 B10 B9 -0.5(6) 2_545 . . . ?
B1 B7 B8 C1 37.7(4) 2_545 . . 2_545 ?
B1 B7 B8 C25 101.2(4) 2_545 . . . ?
B1 B7 B8 B9 139.3(5) 2_545 . . . ?
B1 B7 B9 C25 1.4(5) 2_545 . . . ?
B1 B7 B9 B4 62.3(4) 2_545 . . . ?
B1 B7 B9 B8 -36.7(4) 2_545 . . . ?
B1 B7 B9 B10 99.8(5) 2_545 . . . ?
B1 B7 B10 B4 -63.8(5) 2_545 . . . ?
B1 B7 B10 B5 -0.7(5) 2_545 . . . ?
B1 B7 B10 B6 36.7(4) 2_545 . . . ?
B1 B7 B10 B9 -101.9(4) 2_545 . . . ?
B1 B8 B9 C25 -99.1(4) 2_545 . . . ?
B1 B8 B9 B4 -63.8(5) 2_545 . . . ?
B1 B8 B9 B7 36.7(4) 2_545 . . . ?
B1 B8 B9 B10 -1.7(6) 2_545 . . . ?
B2 C1 C2 C3 -31.7(6) . . . . ?
B2 C1 C2 C7 144.0(5) . . . . ?
B2 C1 B1 B6 39.7(4) . . . 2_545 ?
B2 C1 B1 B7 102.4(4) . . . 2_545 ?
B2 C1 B1 B8 140.6(4) . . . 2_545 ?
B2 C1 B3 C25 -137.6(4) . . . 2_545 ?
B2 C1 B3 B4 -101.1(4) . . . 2_545 ?
B2 C1 B3 B5 -39.0(4) . . . 2_545 ?
B2 B5 B6 B1 37.2(4) 2_545 . . 2_545 ?
B2 B5 B6 B7 101.4(4) 2_545 . . . ?
B2 B5 B6 B10 138.9(4) 2_545 . . . ?
B2 B5 B10 B4 100.9(4) 2_545 . . . ?
B2 B5 B10 B6 -36.5(4) 2_545 . . . ?
B2 B5 B10 B7 0.6(5) 2_545 . . . ?
B2 B5 B10 B9 64.3(5) 2_545 . . . ?
B2 B6 B7 B1 -37.3(4) 2_545 . . 2_545 ?
B2 B6 B7 B8 1.0(6) 2_545 . . . ?
B2 B6 B7 B9 64.0(5) 2_545 . . . ?
B2 B6 B7 B10 101.1(5) 2_545 . . . ?
B2 B6 B10 B4 -0.8(6) 2_545 . . . ?
B2 B6 B10 B5 37.1(4) 2_545 . . . ?
B2 B6 B10 B7 -101.5(4) 2_545 . . . ?
B2 B6 B10 B9 -64.4(5) 2_545 . . . ?
B3 C1 C2 C3 40.9(6) . . . . ?
B3 C1 C2 C7 -143.3(5) . . . . ?
B3 C1 B1 B2 -37.6(4) . . . . ?
B3 C1 B1 B6 2.1(6) . . . 2_545 ?
B3 C1 B1 B7 64.9(5) . . . 2_545 ?
B3 C1 B1 B8 103.0(4) . . . 2_545 ?
B3 C1 B2 B1 141.1(4) . . . . ?
B3 C1 B2 B5 39.1(4) . . . 2_545 ?
B3 C1 B2 B6 101.9(4) . . . 2_545 ?
B3 C25 B4 B5 39.6(4) 2_545 . . . ?
B3 C25 B4 B9 141.7(4) 2_545 . . . ?
B3 C25 B4 B10 102.5(5) 2_545 . . . ?
B3 C25 B8 C1 31.5(3) 2_545 . . 2_545 ?
B3 C25 B8 B1 -5.1(5) 2_545 . . 2_545 ?
B3 C25 B8 B7 -68.1(5) 2_545 . . . ?
B3 C25 B8 B9 -107.3(4) 2_545 . . . ?
B3 C25 B9 B4 -36.9(4) 2_545 . . . ?
B3 C25 B9 B7 63.8(5) 2_545 . . . ?
B3 C25 B9 B8 102.3(4) 2_545 . . . ?
B3 C25 B9 B10 1.6(5) 2_545 . . . ?
B3 B4 B5 B2 37.3(4) 2_545 . . 2_545 ?
B3 B4 B5 B6 100.0(4) 2_545 . . . ?
B3 B4 B5 B10 137.8(4) 2_545 . . . ?
B3 B4 B9 C25 34.4(4) 2_545 . . . ?
B3 B4 B9 B7 -63.5(5) 2_545 . . . ?
B3 B4 B9 B8 -1.1(5) 2_545 . . . ?
B3 B4 B9 B10 -101.2(4) 2_545 . . . ?
B3 B4 B10 B5 -38.1(4) 2_545 . . . ?
B3 B4 B10 B6 0.0(5) 2_545 . . . ?
B3 B4 B10 B7 63.1(5) 2_545 . . . ?
B3 B4 B10 B9 101.2(4) 2_545 . . . ?
B3 B5 B6 B1 -0.7(6) 2_545 . . 2_545 ?
B3 B5 B6 B2 -38.0(4) 2_545 . . 2_545 ?
B3 B5 B6 B7 63.4(5) 2_545 . . . ?
B3 B5 B6 B10 100.9(4) 2_545 . . . ?
B3 B5 B10 B4 37.5(4) 2_545 . . . ?
B3 B5 B10 B6 -99.9(4) 2_545 . . . ?
B3 B5 B10 B7 -62.8(5) 2_545 . . . ?
B3 B5 B10 B9 0.9(5) 2_545 . . . ?
B4 C25 B8 C1 99.2(4) . . . 2_545 ?
B4 C25 B8 B1 62.6(5) . . . 2_545 ?
B4 C25 B8 B7 -0.4(6) . . . . ?
B4 C25 B8 B9 -39.6(4) . . . . ?
B4 C25 B9 B7 100.7(4) . . . . ?
B4 C25 B9 B8 139.2(4) . . . . ?
B4 C25 B9 B10 38.5(4) . . . . ?
B4 B5 B6 B1 -63.6(5) . . . 2_545 ?
B4 B5 B6 B2 -100.9(4) . . . 2_545 ?
B4 B5 B6 B7 0.5(5) . . . . ?
B4 B5 B6 B10 38.0(3) . . . . ?
B4 B5 B10 B6 -137.4(4) . . . . ?
B4 B5 B10 B7 -100.4(4) . . . . ?
B4 B5 B10 B9 -36.7(4) . . . . ?
B4 B9 B10 B5 36.5(4) . . . . ?
B4 B9 B10 B6 100.5(5) . . . . ?
B4 B9 B10 B7 137.4(4) . . . . ?
B5 B2 B3 C1 -135.4(4) 2_545 . . . ?
B5 B2 B3 C25 -98.0(4) 2_545 . . 2_545 ?
B5 B2 B3 B4 -37.0(4) 2_545 . . 2_545 ?
B5 B4 B9 C25 98.8(4) . . . . ?
B5 B4 B9 B7 0.9(5) . . . . ?
B5 B4 B9 B8 63.3(4) . . . . ?
B5 B4 B9 B10 -36.8(4) . . . . ?
B5 B4 B10 B6 38.1(4) . . . . ?
B5 B4 B10 B7 101.2(5) . . . . ?
B5 B4 B10 B9 139.3(4) . . . . ?
B5 B6 B7 B1 -101.3(4) . . . 2_545 ?
B5 B6 B7 B8 -63.0(5) . . . . ?
B5 B6 B7 B9 0.0(5) . . . . ?
B5 B6 B7 B10 37.1(4) . . . . ?
B5 B6 B10 B4 -37.8(4) . . . . ?
B5 B6 B10 B7 -138.5(4) . . . . ?
B5 B6 B10 B9 -101.4(4) . . . . ?
B6 B1 B2 C1 -134.9(4) 2_545 . . . ?
B6 B1 B2 B3 -100.5(4) 2_545 . . . ?
B6 B1 B2 B5 -37.2(4) 2_545 . . 2_545 ?
B6 B2 B3 C1 -97.2(4) 2_545 . . . ?
B6 B2 B3 C25 -59.8(4) 2_545 . . 2_545 ?
B6 B2 B3 B4 1.2(5) 2_545 . . 2_545 ?
B6 B2 B3 B5 38.2(4) 2_545 . . 2_545 ?
B6 B5 B10 B4 137.4(4) . . . . ?
B6 B5 B10 B7 37.1(4) . . . . ?
B6 B5 B10 B9 100.8(4) . . . . ?
B6 B7 B8 C1 -0.3(5) . . . 2_545 ?
B6 B7 B8 C25 63.2(5) . . . . ?
B6 B7 B8 B1 -37.9(4) . . . 2_545 ?
B6 B7 B8 B9 101.4(5) . . . . ?
B6 B7 B9 C25 -61.4(4) . . . . ?
B6 B7 B9 B4 -0.6(5) . . . . ?
B6 B7 B9 B8 -99.5(4) . . . . ?
B6 B7 B9 B10 36.9(4) . . . . ?
B6 B7 B10 B4 -100.5(5) . . . . ?
B6 B7 B10 B5 -37.4(4) . . . . ?
B6 B7 B10 B9 -138.6(4) . . . . ?
B7 B1 B2 C1 -97.6(4) 2_545 . . . ?
B7 B1 B2 B3 -63.2(5) 2_545 . . . ?
B7 B1 B2 B5 0.1(5) 2_545 . . 2_545 ?
B7 B1 B2 B6 37.3(4) 2_545 . . 2_545 ?
B7 B6 B10 B4 100.7(4) . . . . ?
B7 B6 B10 B5 138.5(4) . . . . ?
B7 B6 B10 B9 37.1(4) . . . . ?
B7 B8 B9 C25 -135.9(4) . . . . ?
B7 B8 B9 B4 -100.6(4) . . . . ?
B7 B8 B9 B10 -38.4(4) . . . . ?
B7 B9 B10 B4 -137.4(4) . . . . ?
B7 B9 B10 B5 -101.0(5) . . . . ?
B7 B9 B10 B6 -37.0(4) . . . . ?
B8 C1 C2 C3 -179.3(4) 2_545 . . . ?
B8 C1 C2 C7 -3.6(7) 2_545 . . . ?
B8 C1 B1 B2 -140.6(4) 2_545 . . . ?
B8 C1 B1 B6 -101.0(4) 2_545 . . 2_545 ?
B8 C1 B1 B7 -38.2(4) 2_545 . . 2_545 ?
B8 C1 B2 B1 38.0(4) 2_545 . . . ?
B8 C1 B2 B3 -103.1(4) 2_545 . . . ?
B8 C1 B2 B5 -64.0(5) 2_545 . . 2_545 ?
B8 C1 B2 B6 -1.2(5) 2_545 . . 2_545 ?
B8 C1 B3 C25 -31.5(3) 2_545 . . 2_545 ?
B8 C1 B3 B2 106.1(4) 2_545 . . . ?
B8 C1 B3 B4 5.0(5) 2_545 . . 2_545 ?
B8 C1 B3 B5 67.1(5) 2_545 . . 2_545 ?
B8 C25 B4 B3 -102.4(4) . . . 2_545 ?
B8 C25 B4 B5 -62.8(5) . . . . ?
B8 C25 B4 B9 39.3(4) . . . . ?
B8 C25 B4 B10 0.1(6) . . . . ?
B8 C25 B9 B4 -139.2(4) . . . . ?
B8 C25 B9 B7 -38.5(4) . . . . ?
B8 C25 B9 B10 -100.7(4) . . . . ?
B8 B1 B2 C1 -34.5(3) 2_545 . . . ?
B8 B1 B2 B3 -0.2(5) 2_545 . . . ?
B8 B1 B2 B5 63.2(4) 2_545 . . 2_545 ?
B8 B1 B2 B6 100.4(4) 2_545 . . 2_545 ?
B8 B7 B9 C25 38.1(4) . . . . ?
B8 B7 B9 B4 98.9(4) . . . . ?
B8 B7 B9 B10 136.4(5) . . . . ?
B8 B7 B10 B4 -0.4(6) . . . . ?
B8 B7 B10 B5 62.7(5) . . . . ?
B8 B7 B10 B6 100.1(5) . . . . ?
B8 B7 B10 B9 -38.5(4) . . . . ?
B8 B9 B10 B4 -99.1(4) . . . . ?
B8 B9 B10 B5 -62.7(5) . . . . ?
B8 B9 B10 B6 1.3(6) . . . . ?
B8 B9 B10 B7 38.3(4) . . . . ?
B9 C25 B4 B3 -141.7(4) . . . 2_545 ?
B9 C25 B4 B5 -102.2(5) . . . . ?
B9 C25 B4 B10 -39.2(4) . . . . ?
B9 C25 B8 C1 138.7(4) . . . 2_545 ?
B9 C25 B8 B1 102.1(4) . . . 2_545 ?
B9 C25 B8 B7 39.2(4) . . . . ?
B9 B4 B5 B2 -63.6(5) . . . 2_545 ?
B9 B4 B5 B3 -100.9(4) . . . 2_545 ?
B9 B4 B5 B6 -0.9(5) . . . . ?
B9 B4 B5 B10 36.9(3) . . . . ?
B9 B4 B10 B5 -139.3(4) . . . . ?
B9 B4 B10 B6 -101.1(4) . . . . ?
B9 B4 B10 B7 -38.0(4) . . . . ?
B9 B7 B8 C1 -101.6(4) . . . 2_545 ?
B9 B7 B8 C25 -38.1(4) . . . . ?
B9 B7 B8 B1 -139.3(5) . . . 2_545 ?
B9 B7 B10 B4 38.1(4) . . . . ?
B9 B7 B10 B5 101.2(4) . . . . ?
B9 B7 B10 B6 138.6(4) . . . . ?
B10 B4 B5 B2 -100.5(5) . . . 2_545 ?
B10 B4 B5 B3 -137.8(4) . . . 2_545 ?
B10 B4 B5 B6 -37.8(4) . . . . ?
B10 B4 B9 C25 135.6(4) . . . . ?
B10 B4 B9 B7 37.7(4) . . . . ?
B10 B4 B9 B8 100.1(4) . . . . ?
B10 B5 B6 B1 -101.6(5) . . . 2_545 ?
B10 B5 B6 B2 -138.9(4) . . . 2_545 ?
B10 B5 B6 B7 -37.4(4) . . . . ?
B10 B6 B7 B1 -138.5(4) . . . 2_545 ?
B10 B6 B7 B8 -100.1(5) . . . . ?
B10 B6 B7 B9 -37.1(4) . . . . ?
B10 B7 B8 C1 -63.0(5) . . . 2_545 ?
B10 B7 B8 C25 0.5(5) . . . . ?
B10 B7 B8 B1 -100.7(5) . . . 2_545 ?
B10 B7 B8 B9 38.6(4) . . . . ?
B10 B7 B9 C25 -98.3(4) . . . . ?
B10 B7 B9 B4 -37.5(4) . . . . ?
B10 B7 B9 B8 -136.4(5) . . . . ?
O3 C35 C36 C30 -176.9(4) . . . . ?
O3 C35 C36 C37 -3.0(6) . . . . ?
O4 C40 C41 C42 180.0(5) . . . . ?
C26 C27 C28 C29 175.2(4) . . . . ?
C26 C27 C32 C31 -175.6(4) . . . . ?
C26 C50 B14 B11 -36.2(3) 2_766 . . 2_766 ?
C26 C50 B14 B15 -99.4(4) 2_766 . . . ?
C26 C50 B14 B19 -138.2(4) 2_766 . . . ?
C26 C50 B18 B13 -38.2(4) 2_766 . . 2_766 ?
C26 C50 B18 B17 1.1(5) 2_766 . . . ?
C26 C50 B18 B19 102.6(4) 2_766 . . . ?
C26 C50 B18 B20 63.5(5) 2_766 . . . ?
C26 C50 B19 B14 37.4(4) 2_766 . . . ?
C26 C50 B19 B15 -1.3(5) 2_766 . . . ?
C26 C50 B19 B18 -102.3(4) 2_766 . . . ?
C26 C50 B19 B20 -63.3(5) 2_766 . . . ?
C26 B11 B12 B13 34.8(4) . . . . ?
C26 B11 B12 B16 135.3(5) . . . 2_766 ?
C26 B11 B12 B17 98.0(4) . . . 2_766 ?
C26 B12 B13 C50 37.1(3) . . . 2_766 ?
C26 B12 B13 B17 134.9(5) . . . 2_766 ?
C26 B12 B13 B18 98.3(4) . . . 2_766 ?
C26 B14 B15 B11 38.1(4) 2_766 . . 2_766 ?
C26 B14 B15 B16 -0.2(5) 2_766 . . . ?
C26 B14 B15 B19 -101.7(4) 2_766 . . . ?
C26 B14 B15 B20 -63.3(5) 2_766 . . . ?
C26 B14 B19 C50 -37.8(3) 2_766 . . . ?
C26 B14 B19 B15 98.3(4) 2_766 . . . ?
C26 B14 B19 B18 -2.5(5) 2_766 . . . ?
C26 B14 B19 B20 60.6(5) 2_766 . . . ?
C27 C26 B11 B12 110.4(5) . . . . ?
C27 C26 B11 B14 -109.3(5) . . . 2_766 ?
C27 C26 B11 B15 -148.0(5) . . . 2_766 ?
C27 C26 B11 B16 149.7(5) . . . 2_766 ?
C27 C26 B12 B11 -113.6(5) . . . . ?
C27 C26 B12 B13 105.5(5) . . . . ?
C27 C26 B12 B16 -152.7(4) . . . 2_766 ?
C27 C26 B12 B17 145.0(4) . . . 2_766 ?
C27 C26 B13 C50 109.3(4) . . . 2_766 ?
C27 C26 B13 B12 -112.3(5) . . . . ?
C27 C26 B13 B17 -151.7(4) . . . 2_766 ?
C27 C26 B13 B18 146.1(4) . . . 2_766 ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C27 C32 C31 0.6(7) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C28 C29 C30 C36 -179.0(4) . . . . ?
C29 C30 C31 C32 -1.5(6) . . . . ?
C29 C30 C31 C33 179.9(4) . . . . ?
C29 C30 C36 C35 178.1(4) . . . . ?
C29 C30 C36 C37 4.2(7) . . . . ?
C30 C31 C32 C27 0.7(7) . . . . ?
C30 C31 C33 C34 0.6(7) . . . . ?
C30 C36 C37 C39 -70.0(5) . . . . ?
C31 C30 C36 C35 -1.8(6) . . . . ?
C31 C30 C36 C37 -175.7(4) . . . . ?
C31 C33 C34 C35 1.0(7) . . . . ?
C32 C27 C28 C29 -1.2(7) . . . . ?
C32 C31 C33 C34 -178.0(5) . . . . ?
C33 C31 C32 C27 179.4(4) . . . . ?
C33 C34 C35 O3 177.3(4) . . . . ?
C33 C34 C35 C36 -3.2(7) . . . . ?
C34 C35 C36 C30 3.6(7) . . . . ?
C34 C35 C36 C37 177.4(4) . . . . ?
C35 C36 C37 C39 116.3(5) . . . . ?
C36 C30 C31 C32 178.4(4) . . . . ?
C36 C30 C31 C33 -0.2(6) . . . . ?
C36 C37 C39 C40 117.4(5) . . . . ?
C36 C37 C39 C44 -66.6(6) . . . . ?
C37 C39 C40 O4 -2.2(7) . . . . ?
C37 C39 C40 C41 177.4(5) . . . . ?
C37 C39 C44 C43 -178.2(4) . . . . ?
C37 C39 C44 C45 0.5(7) . . . . ?
C38 O3 C35 C34 13.2(6) . . . . ?
C38 O3 C35 C36 -166.3(4) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C39 C44 C45 C46 179.4(5) . . . . ?
C40 C39 C44 C43 -2.0(7) . . . . ?
C40 C39 C44 C45 176.7(5) . . . . ?
C40 C41 C42 C43 -1.3(8) . . . . ?
C41 C42 C43 C44 0.4(8) . . . . ?
C41 C42 C43 C48 -178.5(5) . . . . ?
C42 C43 C44 C39 1.3(7) . . . . ?
C42 C43 C44 C45 -177.5(4) . . . . ?
C42 C43 C48 C47 179.5(5) . . . . ?
C43 C44 C45 C46 -1.8(7) . . . . ?
C44 C39 C40 O4 -178.4(4) . . . . ?
C44 C39 C40 C41 1.2(7) . . . . ?
C44 C43 C48 C47 0.6(8) . . . . ?
C44 C45 C46 C47 0.2(8) . . . . ?
C45 C46 C47 C48 1.8(8) . . . . ?
C45 C46 C47 C50 177.3(5) . . . . ?
C46 C47 C48 C43 -2.2(8) . . . . ?
C46 C47 C50 C26 108.0(5) . . . 2_766 ?
C46 C47 C50 B13 39.3(6) . . . 2_766 ?
C46 C47 C50 B14 177.6(5) . . . . ?
C46 C47 C50 B18 -32.8(7) . . . . ?
C46 C47 C50 B19 -108.0(6) . . . . ?
C47 C50 B14 C26 -109.1(5) . . . 2_766 ?
C47 C50 B14 B11 -145.4(4) . . . 2_766 ?
C47 C50 B14 B15 151.5(4) . . . . ?
C47 C50 B14 B19 112.6(5) . . . . ?
C47 C50 B18 B13 106.4(5) . . . 2_766 ?
C47 C50 B18 B17 145.6(5) . . . . ?
C47 C50 B18 B19 -112.8(5) . . . . ?
C47 C50 B18 B20 -151.9(5) . . . . ?
C47 C50 B19 B14 -109.9(5) . . . . ?
C47 C50 B19 B15 -148.6(4) . . . . ?
C47 C50 B19 B18 110.4(5) . . . . ?
C47 C50 B19 B20 149.4(4) . . . . ?
C48 C43 C44 C39 -179.8(5) . . . . ?
C48 C43 C44 C45 1.4(7) . . . . ?
C48 C47 C50 C26 -76.5(6) . . . 2_766 ?
C48 C47 C50 B13 -145.2(5) . . . 2_766 ?
C48 C47 C50 B14 -7.0(7) . . . . ?
C48 C47 C50 B18 142.6(5) . . . . ?
C48 C47 C50 B19 67.4(6) . . . . ?
C49 O4 C40 C39 -157.2(5) . . . . ?
C49 O4 C40 C41 23.2(7) . . . . ?
C50 C26 C27 C28 107.5(5) 2_766 . . . ?
C50 C26 C27 C32 -76.2(6) 2_766 . . . ?
C50 C26 B11 B12 -103.0(4) 2_766 . . . ?
C50 C26 B11 B14 37.3(3) 2_766 . . 2_766 ?
C50 C26 B11 B15 -1.4(5) 2_766 . . 2_766 ?
C50 C26 B11 B16 -63.7(5) 2_766 . . 2_766 ?
C50 C26 B12 B11 103.2(4) 2_766 . . . ?
C50 C26 B12 B13 -37.7(4) 2_766 . . . ?
C50 C26 B12 B16 64.1(5) 2_766 . . 2_766 ?
C50 C26 B12 B17 1.9(5) 2_766 . . 2_766 ?
C50 C26 B13 B12 138.4(4) 2_766 . . . ?
C50 C26 B13 B17 99.0(4) 2_766 . . 2_766 ?
C50 C26 B13 B18 36.8(3) 2_766 . . 2_766 ?
C50 C47 C48 C43 -177.6(4) . . . . ?
C50 B14 B15 B11 102.0(5) . . . 2_766 ?
C50 B14 B15 B16 63.7(5) . . . . ?
C50 B14 B15 B19 -37.8(4) . . . . ?
C50 B14 B15 B20 0.6(6) . . . . ?
C50 B14 B19 B15 136.1(5) . . . . ?
C50 B14 B19 B18 35.3(3) . . . . ?
C50 B14 B19 B20 98.4(4) . . . . ?
C50 B18 B19 B14 -35.5(3) . . . . ?
C50 B18 B19 B15 -98.6(4) . . . . ?
C50 B18 B19 B20 -135.5(5) . . . . ?
C50 B18 B20 B15 0.8(6) . . . . ?
C50 B18 B20 B16 -63.1(5) . . . . ?
C50 B18 B20 B17 -100.0(5) . . . . ?
C50 B18 B20 B19 38.2(4) . . . . ?
C50 B19 B20 B15 99.9(5) . . . . ?
C50 B19 B20 B16 62.6(5) . . . . ?
C50 B19 B20 B17 -1.2(6) . . . . ?
C50 B19 B20 B18 -38.4(4) . . . . ?
B11 C26 C27 C28 -108.4(5) . . . . ?
B11 C26 C27 C32 67.9(6) . . . . ?
B11 C26 B12 B13 -140.9(5) . . . . ?
B11 C26 B12 B16 -39.1(4) . . . 2_766 ?
B11 C26 B12 B17 -101.4(5) . . . 2_766 ?
B11 C26 B13 C50 -100.3(4) . . . 2_766 ?
B11 C26 B13 B12 38.1(4) . . . . ?
B11 C26 B13 B17 -1.2(6) . . . 2_766 ?
B11 C26 B13 B18 -63.5(5) . . . 2_766 ?
B11 B12 B13 C26 -34.4(4) . . . . ?
B11 B12 B13 C50 2.7(5) . . . 2_766 ?
B11 B12 B13 B17 100.5(5) . . . 2_766 ?
B11 B12 B13 B18 63.9(5) . . . 2_766 ?
B11 B14 B15 B16 -38.3(4) 2_766 . . . ?
B11 B14 B15 B19 -139.8(5) 2_766 . . . ?
B11 B14 B15 B20 -101.4(5) 2_766 . . . ?
B11 B14 B19 C50 -99.7(4) 2_766 . . . ?
B11 B14 B19 B15 36.4(4) 2_766 . . . ?
B11 B14 B19 B18 -64.4(5) 2_766 . . . ?
B11 B14 B19 B20 -1.3(5) 2_766 . . . ?
B11 B15 B16 B12 -37.6(4) 2_766 . . 2_766 ?
B11 B15 B16 B17 -100.6(4) 2_766 . . . ?
B11 B15 B16 B20 -138.5(4) 2_766 . . . ?
B11 B15 B19 C50 2.1(5) 2_766 . . . ?
B11 B15 B19 B14 -36.2(4) 2_766 . . . ?
B11 B15 B19 B18 63.7(5) 2_766 . . . ?
B11 B15 B19 B20 100.9(5) 2_766 . . . ?
B11 B15 B20 B16 37.2(4) 2_766 . . . ?
B11 B15 B20 B17 -1.0(5) 2_766 . . . ?
B11 B15 B20 B18 -64.2(5) 2_766 . . . ?
B11 B15 B20 B19 -101.4(4) 2_766 . . . ?
B11 B16 B17 B12 37.3(4) 2_766 . . 2_766 ?
B11 B16 B17 B13 -0.2(6) 2_766 . . 2_766 ?
B11 B16 B17 B18 -64.0(5) 2_766 . . . ?
B11 B16 B17 B20 -101.0(4) 2_766 . . . ?
B11 B16 B20 B15 -37.0(4) 2_766 . . . ?
B11 B16 B20 B17 100.2(4) 2_766 . . . ?
B11 B16 B20 B18 63.6(5) 2_766 . . . ?
B11 B16 B20 B19 0.2(6) 2_766 . . . ?
B12 C26 C27 C28 -32.7(6) . . . . ?
B12 C26 C27 C32 143.6(5) . . . . ?
B12 C26 B11 B14 140.3(4) . . . 2_766 ?
B12 C26 B11 B15 101.6(5) . . . 2_766 ?
B12 C26 B11 B16 39.3(4) . . . 2_766 ?
B12 C26 B13 C50 -138.4(4) . . . 2_766 ?
B12 C26 B13 B17 -39.4(4) . . . 2_766 ?
B12 C26 B13 B18 -101.6(4) . . . 2_766 ?
B12 B16 B17 B13 -37.5(4) 2_766 . . 2_766 ?
B12 B16 B17 B18 -101.3(4) 2_766 . . . ?
B12 B16 B17 B20 -138.3(4) 2_766 . . . ?
B12 B16 B20 B15 -100.1(4) 2_766 . . . ?
B12 B16 B20 B17 37.2(4) 2_766 . . . ?
B12 B16 B20 B18 0.5(5) 2_766 . . . ?
B12 B16 B20 B19 -62.9(5) 2_766 . . . ?
B12 B17 B18 C50 -2.2(6) 2_766 . . . ?
B12 B17 B18 B13 36.7(4) 2_766 . . 2_766 ?
B12 B17 B18 B19 -63.4(5) 2_766 . . . ?
B12 B17 B18 B20 -100.9(5) 2_766 . . . ?
B12 B17 B20 B15 0.7(5) 2_766 . . . ?
B12 B17 B20 B16 -37.6(4) 2_766 . . . ?
B12 B17 B20 B18 101.5(4) 2_766 . . . ?
B12 B17 B20 B19 64.3(5) 2_766 . . . ?
B13 C26 C27 C28 39.4(6) . . . . ?
B13 C26 C27 C32 -144.3(5) . . . . ?
B13 C26 B11 B12 -37.9(4) . . . . ?
B13 C26 B11 B14 102.4(5) . . . 2_766 ?
B13 C26 B11 B15 63.7(5) . . . 2_766 ?
B13 C26 B11 B16 1.4(6) . . . 2_766 ?
B13 C26 B12 B11 140.9(5) . . . . ?
B13 C26 B12 B16 101.8(5) . . . 2_766 ?
B13 C26 B12 B17 39.5(4) . . . 2_766 ?
B13 C50 B14 C26 31.4(3) 2_766 . . 2_766 ?
B13 C50 B14 B11 -4.9(5) 2_766 . . 2_766 ?
B13 C50 B14 B15 -68.0(5) 2_766 . . . ?
B13 C50 B14 B19 -106.9(4) 2_766 . . . ?
B13 C50 B18 B17 39.2(4) 2_766 . . . ?
B13 C50 B18 B19 140.8(4) 2_766 . . . ?
B13 C50 B18 B20 101.7(5) 2_766 . . . ?
B13 C50 B19 B14 101.9(4) 2_766 . . . ?
B13 C50 B19 B15 63.3(5) 2_766 . . . ?
B13 C50 B19 B18 -37.8(4) 2_766 . . . ?
B13 C50 B19 B20 1.3(6) 2_766 . . . ?
B13 B17 B18 C50 -38.9(4) 2_766 . . . ?
B13 B17 B18 B19 -100.1(4) 2_766 . . . ?
B13 B17 B18 B20 -137.6(4) 2_766 . . . ?
B13 B17 B20 B15 -62.8(5) 2_766 . . . ?
B13 B17 B20 B16 -101.1(4) 2_766 . . . ?
B13 B17 B20 B18 37.9(4) 2_766 . . . ?
B13 B17 B20 B19 0.8(6) 2_766 . . . ?
B13 B18 B19 C50 34.8(4) 2_766 . . . ?
B13 B18 B19 B14 -0.7(5) 2_766 . . . ?
B13 B18 B19 B15 -63.8(5) 2_766 . . . ?
B13 B18 B19 B20 -100.7(5) 2_766 . . . ?
B13 B18 B20 B15 63.0(5) 2_766 . . . ?
B13 B18 B20 B16 -0.9(5) 2_766 . . . ?
B13 B18 B20 B17 -37.8(4) 2_766 . . . ?
B13 B18 B20 B19 100.4(4) 2_766 . . . ?
B14 C26 C27 C28 176.7(4) 2_766 . . . ?
B14 C26 C27 C32 -7.0(7) 2_766 . . . ?
B14 C26 B11 B12 -140.3(4) 2_766 . . . ?
B14 C26 B11 B15 -38.7(4) 2_766 . . 2_766 ?
B14 C26 B11 B16 -101.0(5) 2_766 . . 2_766 ?
B14 C26 B12 B11 38.5(4) 2_766 . . . ?
B14 C26 B12 B13 -102.4(4) 2_766 . . . ?
B14 C26 B12 B16 -0.6(5) 2_766 . . 2_766 ?
B14 C26 B12 B17 -62.8(5) 2_766 . . 2_766 ?
B14 C26 B13 C50 -31.4(3) 2_766 . . 2_766 ?
B14 C26 B13 B12 107.0(4) 2_766 . . . ?
B14 C26 B13 B17 67.6(5) 2_766 . . 2_766 ?
B14 C26 B13 B18 5.3(5) 2_766 . . 2_766 ?
B14 C50 B18 B13 -102.1(5) . . . 2_766 ?
B14 C50 B18 B17 -62.9(5) . . . . ?
B14 C50 B18 B19 38.7(4) . . . . ?
B14 C50 B18 B20 -0.5(6) . . . . ?
B14 C50 B19 B15 -38.7(4) . . . . ?
B14 C50 B19 B18 -139.7(4) . . . . ?
B14 C50 B19 B20 -100.7(4) . . . . ?
B14 B11 B12 C26 -34.7(3) 2_766 . . . ?
B14 B11 B12 B13 0.1(5) 2_766 . . . ?
B14 B11 B12 B16 100.7(4) 2_766 . . 2_766 ?
B14 B11 B12 B17 63.4(5) 2_766 . . 2_766 ?
B14 B15 B16 B11 38.2(4) . . . 2_766 ?
B14 B15 B16 B12 0.6(6) . . . 2_766 ?
B14 B15 B16 B17 -62.4(5) . . . . ?
B14 B15 B16 B20 -100.3(4) . . . . ?
B14 B15 B19 C50 38.3(4) . . . . ?
B14 B15 B19 B18 99.9(4) . . . . ?
B14 B15 B19 B20 137.1(5) . . . . ?
B14 B15 B20 B16 100.6(5) . . . . ?
B14 B15 B20 B17 62.4(5) . . . . ?
B14 B15 B20 B18 -0.8(6) . . . . ?
B14 B15 B20 B19 -38.0(4) . . . . ?
B14 B19 B20 B15 38.0(4) . . . . ?
B14 B19 B20 B16 0.7(5) . . . . ?
B14 B19 B20 B17 -63.1(5) . . . . ?
B14 B19 B20 B18 -100.3(4) . . . . ?
B15 B11 B12 C26 -97.5(4) 2_766 . . . ?
B15 B11 B12 B13 -62.8(5) 2_766 . . . ?
B15 B11 B12 B16 37.8(4) 2_766 . . 2_766 ?
B15 B11 B12 B17 0.5(5) 2_766 . . 2_766 ?
B15 B14 B19 C50 -136.1(5) . . . . ?
B15 B14 B19 B18 -100.8(5) . . . . ?
B15 B14 B19 B20 -37.8(4) . . . . ?
B15 B16 B17 B12 100.4(4) . . . 2_766 ?
B15 B16 B17 B13 62.9(5) . . . 2_766 ?
B15 B16 B17 B18 -0.9(5) . . . . ?
B15 B16 B17 B20 -37.9(4) . . . . ?
B15 B16 B20 B17 137.3(4) . . . . ?
B15 B16 B20 B18 100.6(4) . . . . ?
B15 B16 B20 B19 37.3(4) . . . . ?
B15 B19 B20 B16 -37.3(4) . . . . ?
B15 B19 B20 B17 -101.1(5) . . . . ?
B15 B19 B20 B18 -138.3(5) . . . . ?
B16 B11 B12 C26 -135.3(5) 2_766 . . . ?
B16 B11 B12 B13 -100.6(4) 2_766 . . . ?
B16 B11 B12 B17 -37.3(4) 2_766 . . 2_766 ?
B16 B12 B13 C26 -97.7(4) 2_766 . . . ?
B16 B12 B13 C50 -60.6(5) 2_766 . . 2_766 ?
B16 B12 B13 B17 37.2(4) 2_766 . . 2_766 ?
B16 B12 B13 B18 0.6(5) 2_766 . . 2_766 ?
B16 B15 B19 C50 -61.7(5) . . . . ?
B16 B15 B19 B14 -100.0(5) . . . . ?
B16 B15 B19 B18 -0.1(5) . . . . ?
B16 B15 B19 B20 37.1(4) . . . . ?
B16 B15 B20 B17 -38.3(4) . . . . ?
B16 B15 B20 B18 -101.5(5) . . . . ?
B16 B15 B20 B19 -138.6(4) . . . . ?
B16 B17 B18 C50 62.0(5) . . . . ?
B16 B17 B18 B13 100.9(4) . . . 2_766 ?
B16 B17 B18 B19 0.8(5) . . . . ?
B16 B17 B18 B20 -36.7(4) . . . . ?
B16 B17 B20 B15 38.3(4) . . . . ?
B16 B17 B20 B18 139.0(4) . . . . ?
B16 B17 B20 B19 101.9(4) . . . . ?
B17 B12 B13 C26 -134.9(5) 2_766 . . . ?
B17 B12 B13 C50 -97.8(4) 2_766 . . 2_766 ?
B17 B12 B13 B18 -36.6(4) 2_766 . . 2_766 ?
B17 B16 B20 B15 -137.3(4) . . . . ?
B17 B16 B20 B18 -36.7(4) . . . . ?
B17 B16 B20 B19 -100.0(4) . . . . ?
B17 B18 B19 C50 98.2(4) . . . . ?
B17 B18 B19 B14 62.7(4) . . . . ?
B17 B18 B19 B15 -0.4(5) . . . . ?
B17 B18 B19 B20 -37.3(4) . . . . ?
B17 B18 B20 B15 100.8(5) . . . . ?
B17 B18 B20 B16 36.9(4) . . . . ?
B17 B18 B20 B19 138.2(4) . . . . ?
B18 C50 B14 C26 99.4(4) . . . 2_766 ?
B18 C50 B14 B11 63.1(5) . . . 2_766 ?
B18 C50 B14 B15 0.0(6) . . . . ?
B18 C50 B14 B19 -38.9(4) . . . . ?
B18 C50 B19 B14 139.7(4) . . . . ?
B18 C50 B19 B15 101.1(5) . . . . ?
B18 C50 B19 B20 39.1(4) . . . . ?
B18 B17 B20 B15 -100.7(4) . . . . ?
B18 B17 B20 B16 -139.0(4) . . . . ?
B18 B17 B20 B19 -37.2(4) . . . . ?
B18 B19 B20 B15 138.3(5) . . . . ?
B18 B19 B20 B16 101.0(5) . . . . ?
B18 B19 B20 B17 37.2(4) . . . . ?
B19 C50 B14 C26 138.2(4) . . . 2_766 ?
B19 C50 B14 B11 102.0(4) . . . 2_766 ?
B19 C50 B14 B15 38.8(4) . . . . ?
B19 C50 B18 B13 -140.8(4) . . . 2_766 ?
B19 C50 B18 B17 -101.6(5) . . . . ?
B19 C50 B18 B20 -39.1(4) . . . . ?
B19 B14 B15 B11 139.8(5) . . . 2_766 ?
B19 B14 B15 B16 101.5(5) . . . . ?
B19 B14 B15 B20 38.4(4) . . . . ?
B19 B15 B16 B11 101.2(4) . . . 2_766 ?
B19 B15 B16 B12 63.6(5) . . . 2_766 ?
B19 B15 B16 B17 0.6(5) . . . . ?
B19 B15 B16 B20 -37.3(4) . . . . ?
B19 B15 B20 B16 138.6(4) . . . . ?
B19 B15 B20 B17 100.3(4) . . . . ?
B19 B15 B20 B18 37.1(4) . . . . ?
B19 B18 B20 B15 -37.4(4) . . . . ?
B19 B18 B20 B16 -101.3(5) . . . . ?
B19 B18 B20 B17 -138.2(4) . . . . ?
B20 B15 B16 B11 138.5(4) . . . 2_766 ?
B20 B15 B16 B12 100.9(4) . . . 2_766 ?
B20 B15 B16 B17 37.9(4) . . . . ?
B20 B15 B19 C50 -98.8(4) . . . . ?
B20 B15 B19 B14 -137.1(5) . . . . ?
B20 B15 B19 B18 -37.2(4) . . . . ?
B20 B16 B17 B12 138.3(4) . . . 2_766 ?
B20 B16 B17 B13 100.8(5) . . . 2_766 ?
B20 B16 B17 B18 37.0(4) . . . . ?
B20 B17 B18 C50 98.7(4) . . . . ?
B20 B17 B18 B13 137.6(4) . . . 2_766 ?
B20 B17 B18 B19 37.5(4) . . . . ?
B20 B18 B19 C50 135.5(5) . . . . ?
B20 B18 B19 B14 100.0(4) . . . . ?
B20 B18 B19 B15 36.9(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.246 -0.652 733.3 116.7 ?
