#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/83/2228370.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_2228370
loop_
_publ_author_name
'Kassim, Mohammad B.'
'McCleverty, Jon A.'
_publ_section_title
;
 (4-tert-Butylpyridine)chlorido[hydrotris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolybdenum(I)
 dichloromethane monosolvate
;
_journal_coeditor_code           HB5750
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1696
_journal_page_last               m1697
_journal_paper_doi               10.1107/S1600536810048233
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mo (C15 H22 B N6) Cl (N O) (C9 H13 N)], C H2 Cl2'
_chemical_formula_moiety         'C24 H35 B Cl Mo N8 O, C H2 Cl2'
_chemical_formula_sum            'C25 H37 B Cl3 Mo N8 O'
_chemical_formula_weight         678.73
_chemical_name_systematic
;
(4-tert-Butylpyridine)chlorido[hydrotris(3,5-dimethylpyrazol-1-
yl)borato]nitrosylmolybdenum(I) dichloromethane monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4525(18)
_cell_length_b                   16.345(2)
_cell_length_c                   14.818(2)
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.930
_cell_measurement_theta_min      0.878
_cell_volume                     3073.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω/2θ
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19465
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.774
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+2.0808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                5113
_reflns_number_total             7040
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5750.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228370
_cod_database_fobs_code          2228370
loop_
_symmetry_equiv_pos_as_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_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
Mo Mo1 -0.01682(2) 0.190933(16) 0.201620(19) 0.02194(9) Uani d . 1 . .
Cl Cl1 0.09795(11) 0.07454(9) 0.25484(10) 0.0659(3) Uani d . 1 . .
O O1 -0.1941(4) 0.0915(3) 0.1352(4) 0.0633(14) Uani d . 1 . .
N N1 -0.1472(5) 0.1227(3) 0.1546(4) 0.0506(16) Uani d . 1 . .
N N11 -0.1070(2) 0.30427(15) 0.16343(18) 0.0210(5) Uani d . 1 . .
N N12 -0.0789(2) 0.36951(15) 0.22502(18) 0.0209(6) Uani d . 1 . .
N N21 -0.0271(2) 0.21357(17) 0.3421(2) 0.0260(6) Uani d . 1 . .
N N22 -0.0113(2) 0.29123(17) 0.37923(19) 0.0246(6) Uani d . 1 . .
N N31 0.1233(2) 0.27485(17) 0.25025(19) 0.0257(6) Uani d . 1 . .
N N32 0.1155(2) 0.34300(17) 0.30134(19) 0.0244(6) Uani d . 1 . .
N N41 0.0079(2) 0.18807(16) 0.06164(19) 0.0238(6) Uani d . 1 . .
C C13 -0.1469(3) 0.43159(19) 0.1912(2) 0.0261(7) Uani d . 1 . .
C C14 -0.2200(3) 0.4062(2) 0.1067(2) 0.0275(7) Uani d . 1 . .
H H14 -0.2764 0.4364 0.0676 0.033 Uiso calc R 1 . .
C C15 -0.1933(3) 0.3268(2) 0.0910(2) 0.0239(7) Uani d . 1 . .
C C16 -0.2479(3) 0.2725(2) 0.0085(3) 0.0361(9) Uani d . 1 . .
H H16A -0.1985 0.2546 -0.0215 0.054 Uiso calc R 1 . .
H H16B -0.3041 0.3021 -0.0369 0.054 Uiso calc R 1 . .
H H16C -0.2761 0.2258 0.0310 0.054 Uiso calc R 1 . .
C C17 -0.1376(3) 0.5122(2) 0.2406(3) 0.0406(9) Uani d . 1 . .
H H17A -0.1540 0.5057 0.2985 0.061 Uiso calc R 1 . .
H H17B -0.1860 0.5504 0.1994 0.061 Uiso calc R 1 . .
H H17C -0.0670 0.5324 0.2556 0.061 Uiso calc R 1 . .
C C23 -0.0187(3) 0.2914(2) 0.4679(2) 0.0323(8) Uani d . 1 . .
C C24 -0.0413(3) 0.2125(3) 0.4880(3) 0.0389(9) Uani d . 1 . .
H H24 -0.0513 0.1943 0.5438 0.047 Uiso calc R 1 . .
C C25 -0.0460(3) 0.1657(2) 0.4090(3) 0.0334(8) Uani d . 1 . .
C C26 -0.0657(4) 0.0756(2) 0.3935(3) 0.0450(10) Uani d . 1 . .
H H26A -0.1189 0.0665 0.3325 0.068 Uiso calc R 1 . .
H H26B -0.0892 0.0538 0.4432 0.068 Uiso calc R 1 . .
H H26C -0.0017 0.0487 0.3950 0.068 Uiso calc R 1 . .
C C27 -0.0024(4) 0.3667(3) 0.5285(3) 0.0457(10) Uani d . 1 . .
H H27A 0.0710 0.3810 0.5506 0.069 Uiso calc R 1 . .
H H27B -0.0250 0.3564 0.5825 0.069 Uiso calc R 1 . .
H H27C -0.0427 0.4109 0.4914 0.069 Uiso calc R 1 . .
C C33 0.2073(3) 0.3848(2) 0.3266(2) 0.0295(8) Uani d . 1 . .
C C34 0.2748(3) 0.3431(2) 0.2915(3) 0.0341(8) Uani d . 1 . .
H H34 0.3435 0.3578 0.2979 0.041 Uiso calc R 1 . .
C C35 0.2212(3) 0.2748(2) 0.2446(3) 0.0314(8) Uani d . 1 . .
C C36 0.2608(3) 0.2098(3) 0.1939(3) 0.0440(10) Uani d . 1 . .
H H36A 0.2254 0.1592 0.1959 0.066 Uiso calc R 1 . .
H H36B 0.3352 0.2029 0.2247 0.066 Uiso calc R 1 . .
H H36C 0.2470 0.2257 0.1285 0.066 Uiso calc R 1 . .
C C37 0.2245(3) 0.4632(2) 0.3822(3) 0.0411(10) Uani d . 1 . .
H H37A 0.1683 0.5006 0.3518 0.062 Uiso calc R 1 . .
H H37B 0.2904 0.4869 0.3841 0.062 Uiso calc R 1 . .
H H37C 0.2257 0.4523 0.4462 0.062 Uiso calc R 1 . .
C C42 0.0214(3) 0.1171(2) 0.0216(3) 0.0311(8) Uani d . 1 . .
H H42 0.0079 0.0686 0.0483 0.037 Uiso calc R 1 . .
C C43 0.0542(3) 0.1124(2) -0.0569(3) 0.0301(8) Uani d . 1 . .
H H43 0.0634 0.0615 -0.0811 0.036 Uiso calc R 1 . .
C C44 0.0738(3) 0.1834(2) -0.1005(2) 0.0253(7) Uani d . 1 . .
C C45 0.0539(3) 0.2565(2) -0.0615(2) 0.0294(8) Uani d . 1 . .
H H45 0.0619 0.3059 -0.0894 0.035 Uiso calc R 1 . .
C C46 0.0224(3) 0.2567(2) 0.0179(2) 0.0284(7) Uani d . 1 . .
H H46 0.0107 0.3067 0.0424 0.034 Uiso calc R 1 . .
C C47 0.1185(3) 0.1786(2) -0.1822(3) 0.0323(8) Uani d . 1 . .
C C48 0.2272(3) 0.1384(3) -0.1414(3) 0.0549(12) Uani d . 1 . .
H H48A 0.2618 0.1398 -0.1886 0.082 Uiso calc R 1 . .
H H48B 0.2192 0.0827 -0.1247 0.082 Uiso calc R 1 . .
H H48C 0.2688 0.1678 -0.0855 0.082 Uiso calc R 1 . .
C C49 0.1299(5) 0.2623(3) -0.2217(4) 0.0710(17) Uani d . 1 . .
H H49A 0.1589 0.2565 -0.2725 0.106 Uiso calc R 1 . .
H H49B 0.1761 0.2954 -0.1717 0.106 Uiso calc R 1 . .
H H49C 0.0620 0.2880 -0.2459 0.106 Uiso calc R 1 . .
C C50 0.0491(4) 0.1245(3) -0.2622(3) 0.0522(12) Uani d . 1 . .
H H50A -0.0201 0.1481 -0.2873 0.078 Uiso calc R 1 . .
H H50B 0.0442 0.0709 -0.2375 0.078 Uiso calc R 1 . .
H H50C 0.0793 0.1206 -0.3124 0.078 Uiso calc R 1 . .
C C51 0.1685(4) 0.5102(3) 0.0856(4) 0.0593(13) Uani d . 1 . .
H H51A 0.1460 0.5490 0.0333 0.071 Uiso calc R 1 . .
H H51B 0.2240 0.5356 0.1375 0.071 Uiso calc R 1 . .
Cl Cl52 0.06149(10) 0.48814(11) 0.12480(9) 0.0811(5) Uani d . 1 . .
Cl Cl53 0.21867(12) 0.42286(8) 0.04752(10) 0.0710(4) Uani d . 1 . .
B B1 0.0133(3) 0.3618(2) 0.3211(3) 0.0258(8) Uani d . 1 . .
H H1 0.021(2) 0.4210(19) 0.360(2) 0.016(8) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N1 Mo1 N21 . . 95.86(16) ?
N1 Mo1 N11 . . 92.03(16) ?
N21 Mo1 N11 . . 84.08(10) ?
N1 Mo1 N41 . . 92.79(16) ?
N21 Mo1 N41 . . 170.21(10) ?
N11 Mo1 N41 . . 91.05(9) ?
N1 Mo1 N31 . . 176.27(16) ?
N21 Mo1 N31 . . 84.37(10) ?
N11 Mo1 N31 . . 84.28(10) ?
N41 Mo1 N31 . . 86.70(10) ?
N1 Mo1 Cl1 . . 93.79(15) ?
N21 Mo1 Cl1 . . 93.37(8) ?
N11 Mo1 Cl1 . . 173.86(8) ?
N41 Mo1 Cl1 . . 90.63(8) ?
N31 Mo1 Cl1 . . 89.92(8) ?
O1 N1 Mo1 . . 173.1(9) ?
C15 N11 N12 . . 107.0(2) ?
C15 N11 Mo1 . . 134.3(2) ?
N12 N11 Mo1 . . 118.68(19) ?
C13 N12 N11 . . 109.5(3) ?
C13 N12 B1 . . 129.8(3) ?
N11 N12 B1 . . 120.5(3) ?
C25 N21 N22 . . 106.5(3) ?
C25 N21 Mo1 . . 134.0(3) ?
N22 N21 Mo1 . . 119.55(19) ?
C23 N22 N21 . . 109.9(3) ?
C23 N22 B1 . . 129.9(3) ?
N21 N22 B1 . . 120.2(3) ?
C35 N31 N32 . . 106.9(3) ?
C35 N31 Mo1 . . 135.5(2) ?
N32 N31 Mo1 . . 117.6(2) ?
C33 N32 N31 . . 109.4(3) ?
C33 N32 B1 . . 130.0(3) ?
N31 N32 B1 . . 120.5(3) ?
C46 N41 C42 . . 116.5(3) ?
C46 N41 Mo1 . . 121.9(2) ?
C42 N41 Mo1 . . 121.2(2) ?
N12 C13 C14 . . 107.7(3) ?
N12 C13 C17 . . 123.1(3) ?
C14 C13 C17 . . 129.2(3) ?
C13 C14 C15 . . 106.8(3) ?
C13 C14 H14 . . 126.6 ?
C15 C14 H14 . . 126.6 ?
N11 C15 C14 . . 109.0(3) ?
N11 C15 C16 . . 123.4(3) ?
C14 C15 C16 . . 127.6(3) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 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 ?
N22 C23 C24 . . 107.5(3) ?
N22 C23 C27 . . 122.9(3) ?
C24 C23 C27 . . 129.7(3) ?
C23 C24 C25 . . 106.6(3) ?
C23 C24 H24 . . 126.7 ?
C25 C24 H24 . . 126.7 ?
N21 C25 C24 . . 109.5(3) ?
N21 C25 C26 . . 121.5(3) ?
C24 C25 C26 . . 129.0(3) ?
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 ?
C23 C27 H27A . . 109.5 ?
C23 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C23 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N32 C33 C34 . . 107.7(3) ?
N32 C33 C37 . . 123.0(3) ?
C34 C33 C37 . . 129.4(3) ?
C33 C34 C35 . . 107.0(3) ?
C33 C34 H34 . . 126.5 ?
C35 C34 H34 . . 126.5 ?
N31 C35 C34 . . 108.9(3) ?
N31 C35 C36 . . 123.4(3) ?
C34 C35 C36 . . 127.7(3) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C33 C37 H37A . . 109.5 ?
C33 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C33 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N41 C42 C43 . . 123.4(3) ?
N41 C42 H42 . . 118.3 ?
C43 C42 H42 . . 118.3 ?
C42 C43 C44 . . 120.5(3) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C45 C44 C43 . . 115.5(3) ?
C45 C44 C47 . . 123.9(3) ?
C43 C44 C47 . . 120.6(3) ?
C46 C45 C44 . . 120.9(3) ?
C46 C45 H45 . . 119.5 ?
C44 C45 H45 . . 119.5 ?
N41 C46 C45 . . 123.1(3) ?
N41 C46 H46 . . 118.4 ?
C45 C46 H46 . . 118.4 ?
C49 C47 C44 . . 112.1(3) ?
C49 C47 C50 . . 109.7(4) ?
C44 C47 C50 . . 110.3(3) ?
C49 C47 C48 . . 109.4(4) ?
C44 C47 C48 . . 106.7(3) ?
C50 C47 C48 . . 108.5(3) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
Cl53 C51 Cl52 . . 112.7(3) ?
Cl53 C51 H51A . . 109.1 ?
Cl52 C51 H51A . . 109.1 ?
Cl53 C51 H51B . . 109.1 ?
Cl52 C51 H51B . . 109.1 ?
H51A C51 H51B . . 107.8 ?
N32 B1 N22 . . 109.3(3) ?
N32 B1 N12 . . 109.7(3) ?
N22 B1 N12 . . 108.6(3) ?
N32 B1 H1 . . 109.8(16) ?
N22 B1 H1 . . 110.9(16) ?
N12 B1 H1 . . 108.5(16) ?
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
Mo1 N1 . 1.999(6) y
Mo1 N21 . 2.164(3) y
Mo1 N11 . 2.184(3) y
Mo1 N41 . 2.207(3) y
Mo1 N31 . 2.248(3) y
Mo1 Cl1 . 2.4119(14) y
O1 N1 . 0.787(6) ?
N11 C15 . 1.345(4) ?
N11 N12 . 1.373(3) ?
N12 C13 . 1.347(4) ?
N12 B1 . 1.552(5) ?
N21 C25 . 1.352(4) ?
N21 N22 . 1.371(4) ?
N22 C23 . 1.350(4) ?
N22 B1 . 1.540(5) ?
N31 C35 . 1.347(4) ?
N31 N32 . 1.371(4) ?
N32 C33 . 1.351(4) ?
N32 B1 . 1.529(5) ?
N41 C46 . 1.341(4) ?
N41 C42 . 1.342(4) ?
C13 C14 . 1.375(5) ?
C13 C17 . 1.492(5) ?
C14 C15 . 1.385(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.493(5) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C23 C24 . 1.380(5) ?
C23 C27 . 1.496(5) ?
C24 C25 . 1.382(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.501(5) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C33 C34 . 1.368(5) ?
C33 C37 . 1.499(5) ?
C34 C35 . 1.385(5) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.496(5) ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
C42 C43 . 1.376(5) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.395(5) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.390(5) ?
C44 C47 . 1.522(5) ?
C45 C46 . 1.376(5) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C47 C49 . 1.517(5) ?
C47 C50 . 1.525(5) ?
C47 C48 . 1.532(6) ?
C48 H48A . 0.9600 ?
C48 H48B . 0.9600 ?
C48 H48C . 0.9600 ?
C49 H49A . 0.9600 ?
C49 H49B . 0.9600 ?
C49 H49C . 0.9600 ?
C50 H50A . 0.9600 ?
C50 H50B . 0.9600 ?
C50 H50C . 0.9600 ?
C51 Cl53 . 1.751(5) ?
C51 Cl52 . 1.758(5) ?
C51 H51A . 0.9700 ?
C51 H51B . 0.9700 ?
B1 H1 . 1.12(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C36 H36A Cl1 . . 1_555 0.96 2.57 3.437(5) 150 yes
C51 H51B Cl1 . . 2_555 0.97 2.48 3.412(6) 161 yes
