#------------------------------------------------------------------------------
#$Date: 2022-10-05 01:56:05 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711393.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_7711393
loop_
_publ_author_name
'Booth, Anna C.'
'Vasko, Petra'
'Fuentes, M Ángeles'
'Cornelissen, Bart'
'Faulkner, Stephen'
'Aldridge, Simon'
_publ_section_title
;
 Boronic ester functionalised 1,8-diboryl-naphthalene scaffolds: fluoride
 versus oxide chelation.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02888c
_journal_year                    2022
_chemical_formula_moiety         'C36 H35 B2 N O2'
_chemical_formula_sum            'C36 H35 B2 N O2'
_chemical_formula_weight         535.27
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2644(2)
_cell_length_b                   18.4583(2)
_cell_length_c                   17.1030(2)
_cell_measurement_reflns_used    11160
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1430
_cell_measurement_theta_min      4.7580
_cell_volume                     6078.53(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.136
_diffrn_reflns_theta_min         3.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0495
_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)+(0.0893P)²+3.4994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5602
_reflns_number_total             6273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02888c8.cif
_cod_data_source_block           075abmaf18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7711393
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49709(5) 0.32436(6) 0.86294(5) 0.0325(2) Uani 1 1 d . . . . .
C1 C 0.53003(6) 0.23430(7) 0.62584(7) 0.0264(3) Uani 1 1 d . . . . .
B1 B 0.50080(7) 0.31350(8) 0.61638(8) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.42209(5) 0.27524(5) 0.77054(5) 0.0309(2) Uani 1 1 d . . . . .
C2 C 0.56187(6) 0.20276(7) 0.69545(8) 0.0282(3) Uani 1 1 d . . . . .
B2 B 0.49068(8) 0.27900(9) 0.79837(8) 0.0294(3) Uani 1 1 d . . . . .
C4 C 0.59155(8) 0.20204(10) 0.83470(9) 0.0416(4) Uani 1 1 d . . . . .
H4 H 0.585048 0.220512 0.885795 0.050 Uiso 1 1 calc R U . . .
C3 C 0.55059(7) 0.22895(8) 0.77300(8) 0.0311(3) Uani 1 1 d . . . . .
C5 C 0.64221(9) 0.14850(11) 0.82425(10) 0.0488(4) Uani 1 1 d . . . . .
H5 H 0.671157 0.133114 0.867100 0.059 Uiso 1 1 calc R U . . .
C6 C 0.64937(8) 0.11903(9) 0.75240(10) 0.0434(4) Uani 1 1 d . . . . .
H6 H 0.681946 0.081055 0.745785 0.052 Uiso 1 1 calc R U . . .
C7 C 0.60906(7) 0.14389(8) 0.68676(9) 0.0344(3) Uani 1 1 d . . . . .
C8 C 0.61631(8) 0.11093(8) 0.61276(10) 0.0398(3) Uani 1 1 d . . . . .
H8 H 0.646587 0.070676 0.607816 0.048 Uiso 1 1 calc R U . . .
C9 C 0.58046(8) 0.13621(8) 0.54868(9) 0.0387(3) Uani 1 1 d . . . . .
H9 H 0.583454 0.112046 0.499860 0.046 Uiso 1 1 calc R U . . .
C11 C 0.45353(7) 0.32947(7) 0.54094(7) 0.0253(3) Uani 1 1 d . . . . .
C10 C 0.53885(7) 0.19848(7) 0.55523(8) 0.0310(3) Uani 1 1 d . . . . .
H10 H 0.515797 0.216857 0.509469 0.037 Uiso 1 1 calc R U . . .
C12 C 0.38926(7) 0.29454(7) 0.52680(7) 0.0278(3) Uani 1 1 d . . . . .
C13 C 0.34977(8) 0.31007(8) 0.45919(8) 0.0337(3) Uani 1 1 d . . . . .
H13 H 0.305982 0.287087 0.451273 0.040 Uiso 1 1 calc R U . . .
C14 C 0.37248(8) 0.35803(8) 0.40318(8) 0.0369(3) Uani 1 1 d . . . . .
C15 C 0.43662(8) 0.39125(8) 0.41600(8) 0.0346(3) Uani 1 1 d . . . . .
H15 H 0.453392 0.423581 0.377731 0.042 Uiso 1 1 calc R U . . .
C16 C 0.47694(7) 0.37819(7) 0.48378(7) 0.0287(3) Uani 1 1 d . . . . .
C17 C 0.54661(8) 0.41535(8) 0.49310(8) 0.0354(3) Uani 1 1 d . . . . .
H17A H 0.582778 0.379059 0.503943 0.053 Uiso 1 1 calc R U . . .
H17B H 0.545461 0.449831 0.536610 0.053 Uiso 1 1 calc R U . . .
H17C H 0.556778 0.441270 0.444779 0.053 Uiso 1 1 calc R U . . .
C18 C 0.36003(7) 0.24113(8) 0.58423(8) 0.0344(3) Uani 1 1 d . . . . .
H18A H 0.326463 0.209399 0.556904 0.052 Uiso 1 1 calc R U . . .
H18B H 0.336842 0.267540 0.625699 0.052 Uiso 1 1 calc R U . . .
H18C H 0.397859 0.211848 0.607299 0.052 Uiso 1 1 calc R U . . .
C19 C 0.32886(11) 0.37315(11) 0.32978(10) 0.0524(4) Uani 1 1 d . . . . .
H19A H 0.334879 0.423807 0.314242 0.079 Uiso 1 1 calc R U . . .
H19B H 0.279845 0.364132 0.339994 0.079 Uiso 1 1 calc R U . . .
H19C H 0.343631 0.341287 0.287597 0.079 Uiso 1 1 calc R U . . .
C20 C 0.52415(7) 0.37699(7) 0.67327(7) 0.0252(3) Uani 1 1 d . . . . .
C21 C 0.47427(7) 0.42759(7) 0.69919(7) 0.0276(3) Uani 1 1 d . . . . .
C22 C 0.49295(8) 0.47960(8) 0.75495(8) 0.0341(3) Uani 1 1 d . . . . .
H22 H 0.458502 0.511886 0.772881 0.041 Uiso 1 1 calc R U . . .
C23 C 0.56048(8) 0.48566(8) 0.78512(9) 0.0390(3) Uani 1 1 d . . . . .
C24 C 0.61033(8) 0.43997(9) 0.75562(8) 0.0366(3) Uani 1 1 d . . . . .
H24 H 0.657287 0.445458 0.773281 0.044 Uiso 1 1 calc R U . . .
C25 C 0.59386(7) 0.38614(7) 0.70082(7) 0.0292(3) Uani 1 1 d . . . . .
C26 C 0.65372(7) 0.34218(9) 0.67109(9) 0.0358(3) Uani 1 1 d . . . . .
H26A H 0.640720 0.321535 0.619903 0.054 Uiso 1 1 calc R U . . .
H26B H 0.664863 0.302981 0.708037 0.054 Uiso 1 1 calc R U . . .
H26C H 0.694390 0.373531 0.666052 0.054 Uiso 1 1 calc R U . . .
C27 C 0.39977(7) 0.42821(8) 0.66845(8) 0.0317(3) Uani 1 1 d . . . . .
H27A H 0.397801 0.448159 0.615324 0.048 Uiso 1 1 calc R U . . .
H27B H 0.371670 0.458231 0.702543 0.048 Uiso 1 1 calc R U . . .
H27C H 0.381576 0.378621 0.667558 0.048 Uiso 1 1 calc R U . . .
C28 C 0.57836(11) 0.54093(12) 0.84769(12) 0.0611(5) Uani 1 1 d . . . . .
H28A H 0.574010 0.589769 0.825591 0.092 Uiso 1 1 calc R U . . .
H28B H 0.626164 0.533191 0.867206 0.092 Uiso 1 1 calc R U . . .
H28C H 0.546497 0.535708 0.890874 0.092 Uiso 1 1 calc R U . . .
C29 C 0.38579(7) 0.32012(8) 0.81948(8) 0.0308(3) Uani 1 1 d . . . . .
C30 C 0.31568(8) 0.33542(9) 0.81753(9) 0.0398(3) Uani 1 1 d . . . . .
H30 H 0.284592 0.314421 0.779714 0.048 Uiso 1 1 calc R U . . .
C31 C 0.29302(8) 0.38347(9) 0.87422(10) 0.0454(4) Uani 1 1 d . . . . .
H31 H 0.245158 0.395755 0.874970 0.055 Uiso 1 1 calc R U . . .
C32 C 0.33855(9) 0.41383(9) 0.92960(10) 0.0458(4) Uani 1 1 d . . . . .
H32 H 0.321179 0.446369 0.967311 0.055 Uiso 1 1 calc R U . . .
C33 C 0.40914(9) 0.39755(9) 0.93100(9) 0.0406(3) Uani 1 1 d . . . . .
H33 H 0.440592 0.418022 0.968788 0.049 Uiso 1 1 calc R U . . .
C34 C 0.43092(7) 0.35012(8) 0.87458(8) 0.0318(3) Uani 1 1 d . . . . .
C35B C 0.2671(7) 0.6284(5) 1.0348(9) 0.076(4) Uani 0.25 1 d D U P A -2
C36B C 0.2616(7) 0.7051(4) 1.0365(9) 0.101(5) Uani 0.25 1 d D U P A -2
H36A H 0.232787 0.721471 0.991645 0.151 Uiso 0.25 1 calc R U P A -2
H36B H 0.307961 0.726572 1.033875 0.151 Uiso 0.25 1 calc R U P A -2
H36C H 0.240156 0.720084 1.085099 0.151 Uiso 0.25 1 calc R U P A -2
C36A C 0.2877(6) 0.6840(7) 1.1049(9) 0.094(4) Uani 0.25 1 d D U P B -1
H36D H 0.282310 0.719398 1.062525 0.141 Uiso 0.25 1 calc R U P B -1
H36E H 0.333962 0.689051 1.129965 0.141 Uiso 0.25 1 calc R U P B -1
H36F H 0.252241 0.692468 1.143693 0.141 Uiso 0.25 1 calc R U P B -1
C35A C 0.2800(9) 0.6117(7) 1.0735(9) 0.080(4) Uani 0.25 1 d D U P B -1
N1A N 0.2743(2) 0.5619(2) 1.0437(4) 0.107(2) Uani 0.5 1 d . U P B -1
N2A N 0.750000 0.11585(17) 1.000000 0.0755(8) Uani 1 2 d DS TU P . .
C37A C 0.750000 0.05404(18) 1.000000 0.0573(6) Uani 1 2 d DS TU P . .
C38A C 0.750000 -0.0227(2) 1.000000 0.130(2) Uani 1 2 d DS TU P . .
H38A H 0.706756 -0.040424 1.021864 0.124(15) Uiso 0.5 1 calc R U P C -1
H38B H 0.789635 -0.040423 1.031877 0.130(15) Uiso 0.5 1 calc R U P C -1
H38C H 0.753609 -0.040424 0.946260 0.143(16) Uiso 0.5 1 calc R U P C -1
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_
_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
C34 O1 B2 105.26(11) . . ?
C10 C1 C2 117.61(12) . . ?
C10 C1 B1 113.91(11) . . ?
C2 C1 B1 126.91(11) . . ?
C1 B1 C20 122.16(11) . . ?
C1 B1 C11 116.84(11) . . ?
C20 B1 C11 120.61(11) . . ?
C29 O2 B2 104.83(11) . . ?
C7 C2 C3 117.93(12) . . ?
C7 C2 C1 118.43(12) . . ?
C3 C2 C1 123.60(12) . . ?
O1 B2 O2 111.19(12) . . ?
O1 B2 C3 122.25(12) . . ?
O2 B2 C3 125.55(13) . . ?
C3 C4 C5 122.35(15) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C3 C2 118.86(13) . . ?
C4 C3 B2 114.22(12) . . ?
C2 C3 B2 126.53(12) . . ?
C6 C5 C4 119.28(15) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.21(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.04(14) . . ?
C8 C7 C2 120.11(14) . . ?
C6 C7 C2 119.84(14) . . ?
C9 C8 C7 120.75(13) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.48(14) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C12 C11 C16 118.06(12) . . ?
C12 C11 B1 122.27(11) . . ?
C16 C11 B1 119.63(11) . . ?
C1 C10 C9 122.84(13) . . ?
C1 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C13 C12 C11 120.10(12) . . ?
C13 C12 C18 117.91(12) . . ?
C11 C12 C18 121.97(12) . . ?
C14 C13 C12 121.94(13) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.12(13) . . ?
C13 C14 C19 120.79(15) . . ?
C15 C14 C19 121.09(14) . . ?
C14 C15 C16 121.54(13) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 120.21(12) . . ?
C15 C16 C17 118.56(12) . . ?
C11 C16 C17 121.20(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.41(12) . . ?
C25 C20 B1 122.73(11) . . ?
C21 C20 B1 119.85(11) . . ?
C22 C21 C20 120.28(13) . . ?
C22 C21 C27 117.04(12) . . ?
C20 C21 C27 122.68(11) . . ?
C23 C22 C21 121.91(13) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 117.89(13) . . ?
C24 C23 C28 121.62(15) . . ?
C22 C23 C28 120.49(15) . . ?
C23 C24 C25 122.19(14) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 120.01(13) . . ?
C24 C25 C26 116.66(12) . . ?
C20 C25 C26 123.27(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 122.02(14) . . ?
C34 C29 O2 109.54(12) . . ?
C30 C29 O2 128.43(14) . . ?
C29 C30 C31 116.20(15) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C32 C31 C30 121.75(14) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 121.34(15) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 116.36(16) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C29 C34 C33 122.33(14) . . ?
C29 C34 O1 109.16(12) . . ?
C33 C34 O1 128.51(14) . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
H36A C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N1A C35A C36A 173.0(16) . . ?
N2A C37A C38A 180.0 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 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
O1 C34 1.3809(17) . ?
O1 B2 1.3883(19) . ?
C1 C10 1.3919(18) . ?
C1 C2 1.4443(18) . ?
C1 B1 1.5732(19) . ?
B1 C20 1.5793(18) . ?
B1 C11 1.5830(18) . ?
O2 C29 1.3830(17) . ?
O2 B2 1.3919(17) . ?
C2 C7 1.4275(19) . ?
C2 C3 1.4348(19) . ?
B2 C3 1.551(2) . ?
C4 C3 1.3891(19) . ?
C4 C5 1.404(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.355(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.421(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(2) . ?
C8 C9 1.359(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(2) . ?
C9 H9 0.9500 . ?
C11 C12 1.4099(18) . ?
C11 C16 1.4129(17) . ?
C10 H10 0.9500 . ?
C12 C13 1.3935(19) . ?
C12 C18 1.5130(18) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 C19 1.514(2) . ?
C15 C16 1.3956(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.5111(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.4191(18) . ?
C20 C21 1.4211(18) . ?
C21 C22 1.3924(19) . ?
C21 C27 1.5126(19) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 C28 1.510(2) . ?
C24 C25 1.3954(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.5113(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.378(2) . ?
C29 C30 1.379(2) . ?
C30 C31 1.394(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(2) . ?
C33 H33 0.9500 . ?
C35B C36B 1.419(10) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C36A C35A 1.444(13) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A N1A 1.055(13) . ?
N2A C37A 1.141(4) . ?
C37A C38A 1.417(5) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 B1 C20 -144.61(12) . . . . ?
C2 C1 B1 C20 20.61(19) . . . . ?
C10 C1 B1 C11 28.22(16) . . . . ?
C2 C1 B1 C11 -166.56(12) . . . . ?
C10 C1 C2 C7 9.64(18) . . . . ?
B1 C1 C2 C7 -155.10(12) . . . . ?
C10 C1 C2 C3 -172.60(12) . . . . ?
B1 C1 C2 C3 22.7(2) . . . . ?
C34 O1 B2 O2 -0.89(15) . . . . ?
C34 O1 B2 C3 -170.01(12) . . . . ?
C29 O2 B2 O1 0.40(14) . . . . ?
C29 O2 B2 C3 169.08(12) . . . . ?
C5 C4 C3 C2 -2.0(2) . . . . ?
C5 C4 C3 B2 171.32(16) . . . . ?
C7 C2 C3 C4 7.4(2) . . . . ?
C1 C2 C3 C4 -170.38(13) . . . . ?
C7 C2 C3 B2 -164.98(13) . . . . ?
C1 C2 C3 B2 17.2(2) . . . . ?
O1 B2 C3 C4 33.7(2) . . . . ?
O2 B2 C3 C4 -133.78(15) . . . . ?
O1 B2 C3 C2 -153.61(13) . . . . ?
O2 B2 C3 C2 38.9(2) . . . . ?
C3 C4 C5 C6 -3.5(3) . . . . ?
C4 C5 C6 C7 3.2(3) . . . . ?
C5 C6 C7 C8 -178.41(16) . . . . ?
C5 C6 C7 C2 2.4(2) . . . . ?
C3 C2 C7 C8 173.13(13) . . . . ?
C1 C2 C7 C8 -8.98(19) . . . . ?
C3 C2 C7 C6 -7.7(2) . . . . ?
C1 C2 C7 C6 170.23(13) . . . . ?
C6 C7 C8 C9 -176.99(15) . . . . ?
C2 C7 C8 C9 2.2(2) . . . . ?
C7 C8 C9 C10 3.8(2) . . . . ?
C1 B1 C11 C12 63.30(16) . . . . ?
C20 B1 C11 C12 -123.76(13) . . . . ?
C1 B1 C11 C16 -114.24(13) . . . . ?
C20 B1 C11 C16 58.71(16) . . . . ?
C2 C1 C10 C9 -3.9(2) . . . . ?
B1 C1 C10 C9 162.77(13) . . . . ?
C8 C9 C10 C1 -2.9(2) . . . . ?
C16 C11 C12 C13 -1.95(19) . . . . ?
B1 C11 C12 C13 -179.52(12) . . . . ?
C16 C11 C12 C18 179.61(12) . . . . ?
B1 C11 C12 C18 2.04(19) . . . . ?
C11 C12 C13 C14 1.8(2) . . . . ?
C18 C12 C13 C14 -179.72(13) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C12 C13 C14 C19 179.22(15) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C19 C14 C15 C16 179.41(15) . . . . ?
C14 C15 C16 C11 1.0(2) . . . . ?
C14 C15 C16 C17 179.07(14) . . . . ?
C12 C11 C16 C15 0.62(19) . . . . ?
B1 C11 C16 C15 178.26(12) . . . . ?
C12 C11 C16 C17 -177.43(12) . . . . ?
B1 C11 C16 C17 0.20(19) . . . . ?
C1 B1 C20 C25 40.30(17) . . . . ?
C11 B1 C20 C25 -132.26(13) . . . . ?
C1 B1 C20 C21 -139.36(12) . . . . ?
C11 B1 C20 C21 48.08(16) . . . . ?
C25 C20 C21 C22 -5.69(18) . . . . ?
B1 C20 C21 C22 173.99(12) . . . . ?
C25 C20 C21 C27 174.14(11) . . . . ?
B1 C20 C21 C27 -6.18(18) . . . . ?
C20 C21 C22 C23 2.2(2) . . . . ?
C27 C21 C22 C23 -177.68(13) . . . . ?
C21 C22 C23 C24 2.7(2) . . . . ?
C21 C22 C23 C28 -177.77(16) . . . . ?
C22 C23 C24 C25 -3.9(2) . . . . ?
C28 C23 C24 C25 176.57(16) . . . . ?
C23 C24 C25 C20 0.2(2) . . . . ?
C23 C24 C25 C26 177.55(14) . . . . ?
C21 C20 C25 C24 4.53(18) . . . . ?
B1 C20 C25 C24 -175.14(12) . . . . ?
C21 C20 C25 C26 -172.61(12) . . . . ?
B1 C20 C25 C26 7.72(19) . . . . ?
B2 O2 C29 C34 0.27(14) . . . . ?
B2 O2 C29 C30 -179.73(14) . . . . ?
C34 C29 C30 C31 0.4(2) . . . . ?
O2 C29 C30 C31 -179.56(13) . . . . ?
C29 C30 C31 C32 -0.3(2) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C30 C29 C34 C33 -0.3(2) . . . . ?
O2 C29 C34 C33 179.67(13) . . . . ?
C30 C29 C34 O1 179.15(12) . . . . ?
O2 C29 C34 O1 -0.84(15) . . . . ?
C32 C33 C34 C29 0.0(2) . . . . ?
C32 C33 C34 O1 -179.36(14) . . . . ?
B2 O1 C34 C29 1.04(15) . . . . ?
B2 O1 C34 C33 -179.51(15) . . . . ?
