#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:53:15 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707103.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_7707103
loop_
_publ_author_name
'Sa, Shreenibasa'
'Mukundam, Vanga'
'Kumari, Anupa'
'Das, Ritwick'
'Venkatasubbaiah, Krishnan'
_publ_section_title
;
 Synthesis of pyrazole anchored three-coordinated organoboranes and their
 application in the detection of picric acid.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6204
_journal_page_last               6212
_journal_paper_doi               10.1039/d1dt00586c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C39 H37 B N2'
_chemical_formula_sum            'C39 H37 B N2'
_chemical_formula_weight         544.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.502(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2587(4)
_cell_length_b                   30.5396(17)
_cell_length_c                   11.9793(7)
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      3.40
_cell_volume                     3020.3(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24571
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.403
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8399.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+1.2488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4039
_reflns_number_total             5296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00586c2.cif
_cod_data_source_block           mukund
_cod_depositor_comments
'Adding full bibliography for 7707102--7707103.cif.'
_cod_database_code               7707103
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C35(H35), C33(H33), C24(H24), C7(H7), C6(H6), C5(H5), C17(H17),
 C26(H26), C14(H14), C13(H13), C12(H12), C11(H11), C9(H9), C8(H8), C2(H2),
 C20(H20), C21(H21), C15(H15)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C37(H37A,H37B,H37C), C28(H28A,H28B,H28C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N -0.06365(18) 0.10079(5) 0.49218(13) 0.0269(4) Uani 1 1 d . . . . .
N2 N -0.14165(18) 0.09464(5) 0.39187(13) 0.0258(4) Uani 1 1 d . . . . .
C18 C -0.0649(2) 0.19879(6) 0.24506(16) 0.0261(4) Uani 1 1 d . . . . .
H18 H -0.0747 0.2293 0.2589 0.031 Uiso 1 1 calc R . . . .
C22 C 0.2450(2) 0.19883(6) 0.01019(15) 0.0224(4) Uani 1 1 d . . . . .
C27 C 0.3686(2) 0.17887(6) 0.07560(15) 0.0248(4) Uani 1 1 d . . . . .
C25 C 0.5114(2) 0.15736(6) -0.09067(17) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.0293(2) 0.26667(6) 0.05190(14) 0.0222(4) Uani 1 1 d . . . . .
C36 C 0.1357(2) 0.30232(6) 0.07248(15) 0.0233(4) Uani 1 1 d . . . . .
C35 C 0.0822(2) 0.34510(6) 0.05651(15) 0.0254(4) Uani 1 1 d . . . . .
H35 H 0.1559 0.3685 0.0708 0.030 Uiso 1 1 calc R . . . .
C34 C -0.0744(2) 0.35493(6) 0.02055(16) 0.0269(4) Uani 1 1 d . . . . .
C33 C -0.1796(2) 0.32005(6) 0.00183(16) 0.0273(4) Uani 1 1 d . . . . .
H33 H -0.2880 0.3259 -0.0221 0.033 Uiso 1 1 calc R . . . .
C32 C -0.1313(2) 0.27679(6) 0.01705(15) 0.0249(4) Uani 1 1 d . . . . .
C23 C 0.2611(2) 0.19879(6) -0.10706(15) 0.0245(4) Uani 1 1 d . . . . .
C24 C 0.3926(2) 0.17815(6) -0.15500(16) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.4011 0.1783 -0.2339 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3690(2) 0.17959(7) 0.20228(16) 0.0326(5) Uani 1 1 d . . . . .
H30A H 0.3148 0.1533 0.2296 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.3114 0.2057 0.2276 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.4809 0.1803 0.2314 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.0644(3) 0.05480(7) 0.89154(18) 0.0400(5) Uani 1 1 d . . . . .
H7 H 0.1012 0.0523 0.9670 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0296(3) 0.02223(7) 0.84340(19) 0.0418(6) Uani 1 1 d . . . . .
H6 H -0.0569 -0.0029 0.8859 0.050 Uiso 1 1 calc R . . . .
C5 C -0.0846(3) 0.02583(7) 0.73355(18) 0.0367(5) Uani 1 1 d . . . . .
H5 H -0.1496 0.0033 0.7012 0.044 Uiso 1 1 calc R . . . .
C4 C -0.0450(2) 0.06232(6) 0.67020(17) 0.0283(4) Uani 1 1 d . . . . .
C17 C -0.1147(2) 0.16937(6) 0.32563(16) 0.0274(4) Uani 1 1 d . . . . .
H17 H -0.1543 0.1797 0.3946 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4984(2) 0.15883(6) 0.02424(16) 0.0275(4) Uani 1 1 d . . . . .
H26 H 0.5810 0.1457 0.0696 0.033 Uiso 1 1 calc R . . . .
C29 C 0.6532(3) 0.13432(7) -0.14222(19) 0.0384(5) Uani 1 1 d . . . . .
H29A H 0.7400 0.1555 -0.1549 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.6184 0.1212 -0.2136 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.6933 0.1113 -0.0916 0.058 Uiso 1 1 calc GR . . . .
C38 C -0.2535(2) 0.24148(7) -0.00971(19) 0.0364(5) Uani 1 1 d . . . . .
H38A H -0.2970 0.2300 0.0598 0.055 Uiso 1 1 calc GR . . . .
H38B H -0.2010 0.2177 -0.0502 0.055 Uiso 1 1 calc GR . . . .
H38C H -0.3419 0.2537 -0.0561 0.055 Uiso 1 1 calc GR . . . .
C39 C -0.1289(3) 0.40150(7) 0.0030(2) 0.0401(5) Uani 1 1 d . . . . .
H39A H -0.1114 0.4101 -0.0746 0.060 Uiso 1 1 calc GR . . . .
H39B H -0.0665 0.4208 0.0533 0.060 Uiso 1 1 calc GR . . . .
H39C H -0.2444 0.4039 0.0190 0.060 Uiso 1 1 calc GR . . . .
C14 C -0.4592(3) -0.01754(8) 0.1929(2) 0.0545(7) Uani 1 1 d . . . . .
H14 H -0.4676 -0.0480 0.1781 0.065 Uiso 1 1 calc R . . . .
C13 C -0.5547(3) 0.01138(9) 0.1336(2) 0.0489(6) Uani 1 1 d . . . . .
H13 H -0.6296 0.0009 0.0783 0.059 Uiso 1 1 calc R . . . .
C12 C -0.5421(3) 0.05544(8) 0.1541(2) 0.0467(6) Uani 1 1 d . . . . .
H12 H -0.6077 0.0755 0.1126 0.056 Uiso 1 1 calc R . . . .
C11 C -0.4338(3) 0.07068(7) 0.23509(19) 0.0384(5) Uani 1 1 d . . . . .
H11 H -0.4257 0.1012 0.2489 0.046 Uiso 1 1 calc R . . . .
C9 C 0.0504(2) 0.09492(6) 0.72017(17) 0.0314(5) Uani 1 1 d . . . . .
H9 H 0.0783 0.1201 0.6781 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1048(3) 0.09127(7) 0.82930(18) 0.0362(5) Uani 1 1 d . . . . .
H8 H 0.1701 0.1137 0.8620 0.043 Uiso 1 1 calc R . . . .
C3 C -0.1041(2) 0.06613(6) 0.55370(16) 0.0271(4) Uani 1 1 d . . . . .
C16 C -0.1061(2) 0.12485(6) 0.30426(16) 0.0250(4) Uani 1 1 d . . . . .
C19 C -0.0008(2) 0.18491(6) 0.14447(15) 0.0243(4) Uani 1 1 d . . . . .
B1 B 0.0884(3) 0.21792(7) 0.06648(17) 0.0229(5) Uani 1 1 d . . . . .
C2 C -0.2063(2) 0.03780(6) 0.49255(17) 0.0309(5) Uani 1 1 d . . . . .
H2 H -0.2506 0.0110 0.5178 0.037 Uiso 1 1 calc R . . . .
C1 C -0.2300(2) 0.05640(6) 0.38903(17) 0.0277(4) Uani 1 1 d . . . . .
C37 C 0.3062(2) 0.29522(7) 0.11676(18) 0.0320(5) Uani 1 1 d . . . . .
H37A H 0.3649 0.3231 0.1170 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.3614 0.2742 0.0690 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.3032 0.2837 0.1930 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.1320(2) 0.21850(7) -0.18256(16) 0.0333(5) Uani 1 1 d . . . . .
H28A H 0.1630 0.2152 -0.2605 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.1200 0.2497 -0.1650 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.0289 0.2034 -0.1713 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.0000(2) 0.13957(6) 0.12517(16) 0.0299(5) Uani 1 1 d . . . . .
H20 H 0.0390 0.1290 0.0563 0.036 Uiso 1 1 calc R . . . .
C21 C -0.0537(2) 0.10978(6) 0.20255(17) 0.0310(5) Uani 1 1 d . . . . .
H21 H -0.0546 0.0793 0.1861 0.037 Uiso 1 1 calc R . . . .
C10 C -0.3370(2) 0.04182(6) 0.29638(17) 0.0297(5) Uani 1 1 d . . . . .
C15 C -0.3510(3) -0.00265(7) 0.2740(2) 0.0433(6) Uani 1 1 d . . . . .
H15 H -0.2856 -0.0230 0.3148 0.052 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 N1 N2 104.96(15) . . ?
N1 N2 C16 117.13(15) . . ?
N1 N2 C1 112.15(15) . . ?
C1 N2 C16 130.27(17) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.99(17) . . ?
C19 C18 H18 119.0 . . ?
C27 C22 C23 117.80(17) . . ?
C27 C22 B1 120.65(16) . . ?
C23 C22 B1 121.44(16) . . ?
C22 C27 C30 122.13(17) . . ?
C26 C27 C22 119.97(17) . . ?
C26 C27 C30 117.86(17) . . ?
C24 C25 C29 122.06(18) . . ?
C26 C25 C24 117.77(17) . . ?
C26 C25 C29 120.15(18) . . ?
C36 C31 B1 121.18(16) . . ?
C32 C31 C36 117.14(17) . . ?
C32 C31 B1 121.67(16) . . ?
C31 C36 C37 121.34(17) . . ?
C35 C36 C31 120.30(17) . . ?
C35 C36 C37 118.30(16) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.47(17) . . ?
C34 C35 H35 118.8 . . ?
C35 C34 C33 117.32(17) . . ?
C35 C34 C39 121.43(18) . . ?
C33 C34 C39 121.25(18) . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 122.09(17) . . ?
C32 C33 H33 119.0 . . ?
C31 C32 C38 121.62(17) . . ?
C33 C32 C31 120.65(17) . . ?
C33 C32 C38 117.67(17) . . ?
C22 C23 C28 120.87(17) . . ?
C24 C23 C22 120.28(17) . . ?
C24 C23 C28 118.74(17) . . ?
C25 C24 C23 121.78(18) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.46(19) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C5 C4 C9 118.39(19) . . ?
C5 C4 C3 120.24(18) . . ?
C9 C4 C3 121.36(17) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.26(17) . . ?
C16 C17 H17 120.4 . . ?
C27 C26 H26 118.8 . . ?
C25 C26 C27 122.32(18) . . ?
C25 C26 H26 118.8 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C4 C9 H9 119.4 . . ?
C8 C9 C4 121.11(18) . . ?
C8 C9 H9 119.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
N1 C3 C4 120.27(17) . . ?
N1 C3 C2 110.86(17) . . ?
C2 C3 C4 128.85(17) . . ?
C17 C16 N2 118.93(17) . . ?
C21 C16 N2 120.38(17) . . ?
C21 C16 C17 120.56(17) . . ?
C18 C19 B1 120.89(16) . . ?
C18 C19 C20 116.47(16) . . ?
C20 C19 B1 122.03(16) . . ?
C31 B1 C22 123.68(16) . . ?
C19 B1 C22 114.69(16) . . ?
C19 B1 C31 121.56(16) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 C3 106.63(17) . . ?
C1 C2 H2 126.7 . . ?
N2 C1 C10 125.69(17) . . ?
C2 C1 N2 105.41(17) . . ?
C2 C1 C10 128.69(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.44(18) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.07(18) . . ?
C20 C21 H21 120.5 . . ?
C11 C10 C1 122.29(18) . . ?
C11 C10 C15 118.4(2) . . ?
C15 C10 C1 119.20(19) . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
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
N1 N2 1.361(2) . ?
N1 C3 1.337(2) . ?
N2 C16 1.434(2) . ?
N2 C1 1.377(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(3) . ?
C18 C19 1.395(3) . ?
C22 C27 1.409(3) . ?
C22 C23 1.414(3) . ?
C22 B1 1.585(3) . ?
C27 C30 1.518(3) . ?
C27 C26 1.392(3) . ?
C25 C24 1.386(3) . ?
C25 C26 1.384(3) . ?
C25 C29 1.512(3) . ?
C31 C36 1.417(3) . ?
C31 C32 1.414(3) . ?
C31 B1 1.575(3) . ?
C36 C35 1.391(3) . ?
C36 C37 1.507(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(3) . ?
C34 C33 1.389(3) . ?
C34 C39 1.505(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(3) . ?
C32 C38 1.505(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.505(3) . ?
C24 H24 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.379(3) . ?
C7 C8 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C4 C9 1.395(3) . ?
C4 C3 1.471(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C26 H26 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.370(4) . ?
C14 C15 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.371(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C3 C2 1.402(3) . ?
C16 C21 1.383(3) . ?
C19 B1 1.571(3) . ?
C19 C20 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.373(3) . ?
C1 C10 1.470(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C10 C15 1.389(3) . ?
C15 H15 0.9500 . ?
