#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220979.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220979
loop_
_publ_author_name
'Son, Jung-Ho'
'Hoefelmeyer, James D.'
_publ_section_title
;
 Oxybis(dimesitylborane) dichloromethane hemisolvate
;
_journal_coeditor_code           BI2327
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o470
_journal_paper_doi               10.1107/S160053680804275X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C36 H44 B2 O, 0.5C H2 Cl2'
_chemical_formula_moiety         'C36 H44 B2 O, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.5 H45 B2 Cl O'
_chemical_formula_weight         556.80
_chemical_name_systematic
;
Oxybis(dimesitylborane) dichloromethane hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.563(2)
_cell_length_b                   8.3129(5)
_cell_length_c                   21.6346(13)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.28
_cell_volume                     6420.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30958
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+6.3252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4475
_reflns_number_total             5864
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2327.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36.50 H45 B2 Cl O'
_cod_database_code               2220979
_cod_database_fobs_code          2220979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.07771(4) 0.97659(19) 0.14988(7) 0.0191(3) Uani d . 1 . .
C C2 0.07152(5) 1.1445(2) 0.14832(7) 0.0220(4) Uani d . 1 . .
C C3 0.03701(5) 1.2062(2) 0.11773(8) 0.0253(4) Uani d . 1 . .
H H3 0.0334 1.3195 0.1167 0.030 Uiso calc R 1 . .
C C4 0.00763(5) 1.1077(2) 0.08862(8) 0.0257(4) Uani d . 1 . .
C C5 0.01413(5) 0.9432(2) 0.08895(8) 0.0246(4) Uani d . 1 . .
H H5 -0.0053 0.8740 0.0681 0.030 Uiso calc R 1 . .
C C6 0.04829(4) 0.8761(2) 0.11892(7) 0.0213(4) Uani d . 1 . .
C C7 0.10174(5) 1.2608(2) 0.17920(9) 0.0311(4) Uani d . 1 . .
H H7A 0.1261 1.2224 0.1733 0.047 Uiso calc R 1 . .
H H7B 0.1021 1.2681 0.2245 0.047 Uiso calc R 1 . .
H H7C 0.0966 1.3671 0.1597 0.047 Uiso calc R 1 . .
C C8 -0.03016(5) 1.1762(3) 0.05847(9) 0.0371(5) Uani d . 1 . .
H H8A -0.0270 1.2633 0.0296 0.056 Uiso calc R 1 . .
H H8B -0.0422 1.2182 0.0915 0.056 Uiso calc R 1 . .
H H8C -0.0458 1.0914 0.0348 0.056 Uiso calc R 1 . .
C C9 0.05242(5) 0.6951(2) 0.11911(9) 0.0280(4) Uani d . 1 . .
H H9A 0.0288 0.6463 0.0972 0.042 Uiso calc R 1 . .
H H9B 0.0588 0.6562 0.1629 0.042 Uiso calc R 1 . .
H H9C 0.0723 0.6654 0.0973 0.042 Uiso calc R 1 . .
C C10 0.14112(4) 0.77985(19) 0.16037(7) 0.0197(3) Uani d . 1 . .
C C11 0.15094(4) 0.8088(2) 0.10156(8) 0.0219(4) Uani d . 1 . .
C C12 0.17413(5) 0.7014(2) 0.07883(8) 0.0248(4) Uani d . 1 . .
H H12 0.1806 0.7232 0.0395 0.030 Uiso calc R 1 . .
C C13 0.18803(4) 0.5636(2) 0.11187(8) 0.0252(4) Uani d . 1 . .
C C14 0.17800(5) 0.5345(2) 0.16928(8) 0.0245(4) Uani d . 1 . .
H H14 0.1870 0.4398 0.1922 0.029 Uiso calc R 1 . .
C C15 0.15526(4) 0.6395(2) 0.19417(8) 0.0212(4) Uani d . 1 . .
C C16 0.13790(5) 0.9584(2) 0.06319(8) 0.0288(4) Uani d . 1 . .
H H16A 0.1427 1.0531 0.0907 0.043 Uiso calc R 1 . .
H H16B 0.1110 0.9501 0.0449 0.043 Uiso calc R 1 . .
H H16C 0.1516 0.9688 0.0291 0.043 Uiso calc R 1 . .
C C17 0.21420(5) 0.4514(2) 0.08774(9) 0.0348(5) Uani d . 1 . .
H H17A 0.2135 0.4750 0.0431 0.052 Uiso calc R 1 . .
H H17B 0.2064 0.3399 0.0919 0.052 Uiso calc R 1 . .
H H17C 0.2398 0.4665 0.1125 0.052 Uiso calc R 1 . .
C C18 0.14629(5) 0.5979(2) 0.25731(8) 0.0272(4) Uani d . 1 . .
H H18A 0.1512 0.4834 0.2662 0.041 Uiso calc R 1 . .
H H18B 0.1198 0.6210 0.2560 0.041 Uiso calc R 1 . .
H H18C 0.1620 0.6623 0.2907 0.041 Uiso calc R 1 . .
C C19 0.16666(4) 1.13716(19) 0.32859(7) 0.0197(3) Uani d . 1 . .
C C20 0.20008(4) 1.1459(2) 0.30583(7) 0.0208(4) Uani d . 1 . .
C C21 0.22615(4) 1.2665(2) 0.32754(8) 0.0228(4) Uani d . 1 . .
H H21 0.2486 1.2702 0.3121 0.027 Uiso calc R 1 . .
C C22 0.22038(5) 1.3813(2) 0.37104(8) 0.0240(4) Uani d . 1 . .
C C23 0.18715(5) 1.3748(2) 0.39217(8) 0.0227(4) Uani d . 1 . .
H H23 0.1825 1.4536 0.4213 0.027 Uiso calc R 1 . .
C C24 0.16034(4) 1.25578(19) 0.37186(7) 0.0205(4) Uani d . 1 . .
C C25 0.20941(5) 1.0248(2) 0.25940(8) 0.0274(4) Uani d . 1 . .
H H25A 0.1947 1.0484 0.2169 0.041 Uiso calc R 1 . .
H H25B 0.2035 0.9163 0.2719 0.041 Uiso calc R 1 . .
H H25C 0.2362 1.0314 0.2593 0.041 Uiso calc R 1 . .
C C26 0.24893(5) 1.5117(2) 0.39311(10) 0.0342(4) Uani d . 1 . .
H H26A 0.2432 1.6053 0.3651 0.051 Uiso calc R 1 . .
H H26B 0.2740 1.4715 0.3921 0.051 Uiso calc R 1 . .
H H26C 0.2482 1.5432 0.4365 0.051 Uiso calc R 1 . .
C C27 0.12447(5) 1.2611(2) 0.39576(8) 0.0270(4) Uani d . 1 . .
H H27A 0.1257 1.1820 0.4298 0.040 Uiso calc R 1 . .
H H27B 0.1032 1.2358 0.3610 0.040 Uiso calc R 1 . .
H H27C 0.1212 1.3689 0.4120 0.040 Uiso calc R 1 . .
C C28 0.12317(4) 0.88673(19) 0.36025(7) 0.0199(3) Uani d . 1 . .
C C29 0.14799(5) 0.82528(19) 0.41446(7) 0.0212(4) Uani d . 1 . .
C C30 0.13448(5) 0.7269(2) 0.45668(8) 0.0236(4) Uani d . 1 . .
H H30 0.1516 0.6857 0.4926 0.028 Uiso calc R 1 . .
C C31 0.09701(5) 0.6873(2) 0.44793(8) 0.0258(4) Uani d . 1 . .
C C32 0.07272(5) 0.7474(2) 0.39490(8) 0.0261(4) Uani d . 1 . .
H H32 0.0469 0.7201 0.3879 0.031 Uiso calc R 1 . .
C C33 0.08488(5) 0.8468(2) 0.35142(8) 0.0238(4) Uani d . 1 . .
C C34 0.18948(5) 0.8623(2) 0.42848(8) 0.0266(4) Uani d . 1 . .
H H34A 0.1994 0.8411 0.3907 0.040 Uiso calc R 1 . .
H H34B 0.2024 0.7940 0.4633 0.040 Uiso calc R 1 . .
H H34C 0.1934 0.9757 0.4405 0.040 Uiso calc R 1 . .
C C35 0.08310(6) 0.5840(2) 0.49550(9) 0.0352(5) Uani d . 1 . .
H H35A 0.0605 0.5263 0.4743 0.053 Uiso calc R 1 . .
H H35B 0.0773 0.6523 0.5290 0.053 Uiso calc R 1 . .
H H35C 0.1025 0.5062 0.5141 0.053 Uiso calc R 1 . .
C C36 0.05574(5) 0.9111(2) 0.29634(8) 0.0328(4) Uani d . 1 . .
H H36A 0.0317 0.9212 0.3090 0.049 Uiso calc R 1 . .
H H36B 0.0531 0.8367 0.2605 0.049 Uiso calc R 1 . .
H H36C 0.0636 1.0168 0.2839 0.049 Uiso calc R 1 . .
C C37 0.0000 0.3145(3) 0.2500 0.0362(6) Uani d S 1 . .
H H37A 0.0087 0.2445 0.2191 0.043 Uiso calc PR 0.50 . .
H H37B -0.0087 0.2446 0.2809 0.043 Uiso calc PR 0.50 . .
B B1 0.11595(5) 0.9032(2) 0.18790(8) 0.0190(4) Uani d . 1 . .
B B2 0.13844(5) 0.9922(2) 0.31031(9) 0.0200(4) Uani d . 1 . .
O O1 0.12764(3) 0.95073(13) 0.24867(5) 0.0210(3) Uani d . 1 . .
Cl Cl1 0.037228(16) 0.43420(8) 0.28957(3) 0.05884(19) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.13(15) ?
C6 C1 B1 . . 121.02(14) ?
C2 C1 B1 . . 120.80(14) ?
C3 C2 C1 . . 120.01(16) ?
C3 C2 C7 . . 118.45(15) ?
C1 C2 C7 . . 121.53(15) ?
C4 C3 C2 . . 122.14(16) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C5 C4 C3 . . 117.63(15) ?
C5 C4 C8 . . 120.96(17) ?
C3 C4 C8 . . 121.41(17) ?
C4 C5 C6 . . 122.14(16) ?
C4 C5 H5 . . 118.9 ?
C6 C5 H5 . . 118.9 ?
C5 C6 C1 . . 119.91(15) ?
C5 C6 C9 . . 118.57(15) ?
C1 C6 C9 . . 121.48(15) ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C15 C10 C11 . . 118.03(15) ?
C15 C10 B1 . . 121.24(14) ?
C11 C10 B1 . . 120.71(14) ?
C12 C11 C10 . . 120.04(15) ?
C12 C11 C16 . . 118.46(15) ?
C10 C11 C16 . . 121.46(15) ?
C13 C12 C11 . . 122.05(16) ?
C13 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
C12 C13 C14 . . 117.83(16) ?
C12 C13 C17 . . 121.43(16) ?
C14 C13 C17 . . 120.72(16) ?
C13 C14 C15 . . 122.07(16) ?
C13 C14 H14 . . 119.0 ?
C15 C14 H14 . . 119.0 ?
C14 C15 C10 . . 119.97(15) ?
C14 C15 C18 . . 118.05(15) ?
C10 C15 C18 . . 121.97(15) ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C24 C19 C20 . . 118.17(15) ?
C24 C19 B2 . . 120.44(14) ?
C20 C19 B2 . . 121.24(14) ?
C21 C20 C19 . . 119.94(15) ?
C21 C20 C25 . . 117.82(14) ?
C19 C20 C25 . . 122.22(15) ?
C22 C21 C20 . . 122.04(15) ?
C22 C21 H21 . . 119.0 ?
C20 C21 H21 . . 119.0 ?
C21 C22 C23 . . 117.89(15) ?
C21 C22 C26 . . 120.84(15) ?
C23 C22 C26 . . 121.25(16) ?
C22 C23 C24 . . 121.97(15) ?
C22 C23 H23 . . 119.0 ?
C24 C23 H23 . . 119.0 ?
C23 C24 C19 . . 119.96(15) ?
C23 C24 C27 . . 118.31(15) ?
C19 C24 C27 . . 121.71(15) ?
C20 C25 H25A . . 109.5 ?
C20 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C20 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C33 C28 C29 . . 117.89(15) ?
C33 C28 B2 . . 121.55(14) ?
C29 C28 B2 . . 120.53(14) ?
C30 C29 C28 . . 120.04(15) ?
C30 C29 C34 . . 118.02(15) ?
C28 C29 C34 . . 121.94(15) ?
C31 C30 C29 . . 122.08(16) ?
C31 C30 H30 . . 119.0 ?
C29 C30 H30 . . 119.0 ?
C30 C31 C32 . . 117.89(16) ?
C30 C31 C35 . . 120.77(16) ?
C32 C31 C35 . . 121.33(16) ?
C31 C32 C33 . . 122.14(16) ?
C31 C32 H32 . . 118.9 ?
C33 C32 H32 . . 118.9 ?
C32 C33 C28 . . 119.95(15) ?
C32 C33 C36 . . 117.84(15) ?
C28 C33 C36 . . 122.20(15) ?
C29 C34 H34A . . 109.5 ?
C29 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C29 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C31 C35 H35A . . 109.5 ?
C31 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C31 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
Cl1 C37 Cl1 2 . 110.83(16) ?
Cl1 C37 H37A 2 . 109.5 ?
Cl1 C37 H37A . . 109.5 ?
Cl1 C37 H37B 2 . 109.5 ?
Cl1 C37 H37B . . 109.5 ?
H37A C37 H37B . . 108.1 ?
O1 B1 C10 . . 118.02(14) ?
O1 B1 C1 . . 116.82(14) ?
C10 B1 C1 . . 125.16(14) ?
O1 B2 C19 . . 118.53(15) ?
O1 B2 C28 . . 117.44(15) ?
C19 B2 C28 . . 123.98(14) ?
B1 O1 B2 . . 177.23(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.412(2) ?
C1 C2 . 1.413(2) ?
C1 B1 . 1.584(2) ?
C2 C3 . 1.390(2) ?
C2 C7 . 1.511(2) ?
C3 C4 . 1.389(2) ?
C3 H3 . 0.950 ?
C4 C5 . 1.388(2) ?
C4 C8 . 1.506(2) ?
C5 C6 . 1.393(2) ?
C5 H5 . 0.950 ?
C6 C9 . 1.512(2) ?
C7 H7A . 0.980 ?
C7 H7B . 0.980 ?
C7 H7C . 0.980 ?
C8 H8A . 0.980 ?
C8 H8B . 0.980 ?
C8 H8C . 0.980 ?
C9 H9A . 0.980 ?
C9 H9B . 0.980 ?
C9 H9C . 0.980 ?
C10 C15 . 1.414(2) ?
C10 C11 . 1.415(2) ?
C10 B1 . 1.578(2) ?
C11 C12 . 1.392(2) ?
C11 C16 . 1.514(2) ?
C12 C13 . 1.387(2) ?
C12 H12 . 0.950 ?
C13 C14 . 1.390(2) ?
C13 C17 . 1.508(2) ?
C14 C15 . 1.392(2) ?
C14 H14 . 0.950 ?
C15 C18 . 1.512(2) ?
C16 H16A . 0.980 ?
C16 H16B . 0.980 ?
C16 H16C . 0.980 ?
C17 H17A . 0.980 ?
C17 H17B . 0.980 ?
C17 H17C . 0.980 ?
C18 H18A . 0.980 ?
C18 H18B . 0.980 ?
C18 H18C . 0.980 ?
C19 C24 . 1.413(2) ?
C19 C20 . 1.414(2) ?
C19 B2 . 1.580(2) ?
C20 C21 . 1.393(2) ?
C20 C25 . 1.512(2) ?
C21 C22 . 1.388(2) ?
C21 H21 . 0.950 ?
C22 C23 . 1.389(2) ?
C22 C26 . 1.509(2) ?
C23 C24 . 1.395(2) ?
C23 H23 . 0.950 ?
C24 C27 . 1.511(2) ?
C25 H25A . 0.980 ?
C25 H25B . 0.980 ?
C25 H25C . 0.980 ?
C26 H26A . 0.980 ?
C26 H26B . 0.980 ?
C26 H26C . 0.980 ?
C27 H27A . 0.980 ?
C27 H27B . 0.980 ?
C27 H27C . 0.980 ?
C28 C33 . 1.411(2) ?
C28 C29 . 1.414(2) ?
C28 B2 . 1.584(2) ?
C29 C30 . 1.394(2) ?
C29 C34 . 1.513(2) ?
C30 C31 . 1.382(2) ?
C30 H30 . 0.950 ?
C31 C32 . 1.384(2) ?
C31 C35 . 1.511(2) ?
C32 C33 . 1.395(2) ?
C32 H32 . 0.950 ?
C33 C36 . 1.514(2) ?
C34 H34A . 0.980 ?
C34 H34B . 0.980 ?
C34 H34C . 0.980 ?
C35 H35A . 0.980 ?
C35 H35B . 0.980 ?
C35 H35C . 0.980 ?
C36 H36A . 0.980 ?
C36 H36B . 0.980 ?
C36 H36C . 0.980 ?
C37 Cl1 2 1.7530(17) ?
C37 Cl1 . 1.7530(17) ?
C37 H37A . 0.990 ?
C37 H37B . 0.990 ?
B1 O1 . 1.351(2) ?
B2 O1 . 1.351(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C18 H18A Cg 1_545 0.98 2.80 3.649(4) 145
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 1.0(2) ?
B1 C1 C2 C3 . . . . -176.35(14) ?
C6 C1 C2 C7 . . . . -178.85(15) ?
B1 C1 C2 C7 . . . . 3.8(2) ?
C1 C2 C3 C4 . . . . 0.7(2) ?
C7 C2 C3 C4 . . . . -179.45(16) ?
C2 C3 C4 C5 . . . . -2.2(2) ?
C2 C3 C4 C8 . . . . 176.96(16) ?
C3 C4 C5 C6 . . . . 2.1(3) ?
C8 C4 C5 C6 . . . . -177.11(16) ?
C4 C5 C6 C1 . . . . -0.4(2) ?
C4 C5 C6 C9 . . . . 177.65(16) ?
C2 C1 C6 C5 . . . . -1.1(2) ?
B1 C1 C6 C5 . . . . 176.20(14) ?
C2 C1 C6 C9 . . . . -179.14(15) ?
B1 C1 C6 C9 . . . . -1.8(2) ?
C15 C10 C11 C12 . . . . -0.6(2) ?
B1 C10 C11 C12 . . . . 177.98(15) ?
C15 C10 C11 C16 . . . . -178.30(15) ?
B1 C10 C11 C16 . . . . 0.2(2) ?
C10 C11 C12 C13 . . . . 0.6(2) ?
C16 C11 C12 C13 . . . . 178.41(15) ?
C11 C12 C13 C14 . . . . 0.1(2) ?
C11 C12 C13 C17 . . . . -177.85(16) ?
C12 C13 C14 C15 . . . . -0.9(2) ?
C17 C13 C14 C15 . . . . 177.08(15) ?
C13 C14 C15 C10 . . . . 1.0(2) ?
C13 C14 C15 C18 . . . . -179.35(15) ?
C11 C10 C15 C14 . . . . -0.2(2) ?
B1 C10 C15 C14 . . . . -178.73(15) ?
C11 C10 C15 C18 . . . . -179.88(15) ?
B1 C10 C15 C18 . . . . 1.6(2) ?
C24 C19 C20 C21 . . . . 1.8(2) ?
B2 C19 C20 C21 . . . . -173.80(14) ?
C24 C19 C20 C25 . . . . -179.95(15) ?
B2 C19 C20 C25 . . . . 4.4(2) ?
C19 C20 C21 C22 . . . . -0.5(2) ?
C25 C20 C21 C22 . . . . -178.86(15) ?
C20 C21 C22 C23 . . . . -1.0(2) ?
C20 C21 C22 C26 . . . . -179.27(16) ?
C21 C22 C23 C24 . . . . 1.2(2) ?
C26 C22 C23 C24 . . . . 179.48(16) ?
C22 C23 C24 C19 . . . . 0.1(2) ?
C22 C23 C24 C27 . . . . -178.11(15) ?
C20 C19 C24 C23 . . . . -1.6(2) ?
B2 C19 C24 C23 . . . . 174.05(14) ?
C20 C19 C24 C27 . . . . 176.55(15) ?
B2 C19 C24 C27 . . . . -7.8(2) ?
C33 C28 C29 C30 . . . . 0.8(2) ?
B2 C28 C29 C30 . . . . -177.25(15) ?
C33 C28 C29 C34 . . . . -179.47(15) ?
B2 C28 C29 C34 . . . . 2.4(2) ?
C28 C29 C30 C31 . . . . -0.6(2) ?
C34 C29 C30 C31 . . . . 179.65(15) ?
C29 C30 C31 C32 . . . . 0.6(2) ?
C29 C30 C31 C35 . . . . -178.36(16) ?
C30 C31 C32 C33 . . . . -0.9(3) ?
C35 C31 C32 C33 . . . . 178.12(16) ?
C31 C32 C33 C28 . . . . 1.1(3) ?
C31 C32 C33 C36 . . . . -177.72(16) ?
C29 C28 C33 C32 . . . . -1.1(2) ?
B2 C28 C33 C32 . . . . 177.00(15) ?
C29 C28 C33 C36 . . . . 177.72(15) ?
B2 C28 C33 C36 . . . . -4.2(2) ?
C15 C10 B1 O1 . . . . 47.6(2) ?
C11 C10 B1 O1 . . . . -130.88(16) ?
C15 C10 B1 C1 . . . . -132.37(16) ?
C11 C10 B1 C1 . . . . 49.1(2) ?
C6 C1 B1 O1 . . . . -126.16(16) ?
C2 C1 B1 O1 . . . . 51.1(2) ?
C6 C1 B1 C10 . . . . 53.8(2) ?
C2 C1 B1 C10 . . . . -128.94(17) ?
C24 C19 B2 O1 . . . . 134.99(16) ?
C20 C19 B2 O1 . . . . -49.5(2) ?
C24 C19 B2 C28 . . . . -47.7(2) ?
C20 C19 B2 C28 . . . . 127.76(17) ?
C33 C28 B2 O1 . . . . -48.1(2) ?
C29 C28 B2 O1 . . . . 129.90(16) ?
C33 C28 B2 C19 . . . . 134.60(17) ?
C29 C28 B2 C19 . . . . -47.4(2) ?
