#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:12:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179884 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/80/7018065.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_7018065
loop_
_publ_author_name
'Xie, Xiaochen'
'Haddow, Mairi F.'
'Mansell, Stephen M.'
'Norman, Nicholas C.'
'Russell, Christopher A.'
_publ_section_title
;
 Diborane(4) compounds with bidentate diamino groups.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2140
_journal_page_last               2147
_journal_paper_doi               10.1039/c2dt11936f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C32 H48 B2 N4 Sn4'
_chemical_formula_sum            'C32 H48 B2 N4 Sn4'
_chemical_formula_weight         985.12
_chemical_name_systematic
;
?
;
_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                 117.968(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0776(9)
_cell_length_b                   11.7668(5)
_cell_length_c                   17.1289(7)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.55
_cell_volume                     3752.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35374
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+22.1188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3870
_reflns_number_total             4639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11936f.txt
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7018065
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.0314(2) 0.8706(4) 0.2314(3) 0.0206(8) Uani 1 1 d .
N1 N 0.08868(16) 0.9527(3) 0.2647(2) 0.0192(6) Uani 1 1 d .
N2 N 0.02770(17) 0.7884(3) 0.1669(2) 0.0215(7) Uani 1 1 d .
C1 C 0.1400(2) 0.9530(3) 0.2338(3) 0.0211(7) Uani 1 1 d .
C2 C 0.1924(2) 1.0361(4) 0.2588(3) 0.0276(9) Uani 1 1 d .
H2 H 0.1915 1.0985 0.2936 0.033 Uiso 1 1 calc R
C3 C 0.2470(2) 1.0299(4) 0.2338(3) 0.0329(10) Uani 1 1 d .
H3 H 0.2827 1.0874 0.2523 0.039 Uiso 1 1 calc R
C4 C 0.2492(2) 0.9431(4) 0.1837(3) 0.0271(9) Uani 1 1 d .
H4 H 0.2876 0.9386 0.1696 0.033 Uiso 1 1 calc R
C5 C 0.1945(2) 0.7712(4) 0.0955(3) 0.0268(9) Uani 1 1 d .
H5 H 0.2315 0.7665 0.0788 0.032 Uiso 1 1 calc R
C6 C 0.1407(2) 0.6924(4) 0.0646(3) 0.0284(9) Uani 1 1 d .
H6 H 0.1406 0.6338 0.0264 0.034 Uiso 1 1 calc R
C7 C 0.0857(2) 0.6969(3) 0.0884(3) 0.0255(8) Uani 1 1 d .
H7 H 0.0492 0.6406 0.0665 0.031 Uiso 1 1 calc R
C8 C 0.08320(19) 0.7813(3) 0.1431(3) 0.0203(7) Uani 1 1 d .
C9 C 0.13938(19) 0.8647(3) 0.1770(2) 0.0187(7) Uani 1 1 d .
C10 C 0.1956(2) 0.8597(3) 0.1521(3) 0.0221(8) Uani 1 1 d .
C11 C 0.2182(2) 1.0097(4) 0.4640(3) 0.0314(9) Uani 1 1 d .
H11A H 0.2357 0.9551 0.4353 0.047 Uiso 1 1 calc R
H11B H 0.2189 0.9746 0.5163 0.047 Uiso 1 1 calc R
H11C H 0.2493 1.0770 0.4819 0.047 Uiso 1 1 calc R
C12 C 0.0986(2) 1.2308(4) 0.3268(3) 0.0338(10) Uani 1 1 d .
H12A H 0.0944 1.2316 0.2673 0.051 Uiso 1 1 calc R
H12B H 0.1407 1.2753 0.3668 0.051 Uiso 1 1 calc R
H12C H 0.0553 1.2640 0.3249 0.051 Uiso 1 1 calc R
C13 C 0.0424(2) 1.0367(4) 0.4334(3) 0.0337(10) Uani 1 1 d .
H13A H -0.0070 1.0569 0.3909 0.051 Uiso 1 1 calc R
H13B H 0.0589 1.0859 0.4855 0.051 Uiso 1 1 calc R
H13C H 0.0440 0.9572 0.4513 0.051 Uiso 1 1 calc R
C14 C -0.1015(3) 0.7169(6) -0.0404(4) 0.0545(15) Uani 1 1 d .
H14A H -0.1449 0.7636 -0.0610 0.082 Uiso 1 1 calc R
H14B H -0.1132 0.6457 -0.0740 0.082 Uiso 1 1 calc R
H14C H -0.0650 0.7583 -0.0492 0.082 Uiso 1 1 calc R
C15 C -0.1460(3) 0.6992(5) 0.1293(4) 0.0579(17) Uani 1 1 d .
H15A H -0.1288 0.6792 0.1915 0.087 Uiso 1 1 calc R
H15B H -0.1858 0.6491 0.0918 0.087 Uiso 1 1 calc R
H15C H -0.1625 0.7783 0.1196 0.087 Uiso 1 1 calc R
C16 C -0.0195(4) 0.5103(4) 0.1308(5) 0.0597(17) Uani 1 1 d .
H16A H 0.0293 0.5130 0.1803 0.090 Uiso 1 1 calc R
H16B H -0.0185 0.4746 0.0797 0.090 Uiso 1 1 calc R
H16C H -0.0504 0.4658 0.1478 0.090 Uiso 1 1 calc R
Sn1 Sn 0.110663(13) 1.05894(2) 0.373464(17) 0.02087(9) Uani 1 1 d .
Sn2 Sn -0.061078(17) 0.67996(3) 0.09681(2) 0.03450(10) Uani 1 1 d .
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'
Sn Sn -0.6537 1.4246 '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_3
N1 B1 N2 119.3(3) .
N1 B1 B1 120.1(3) 2
N2 B1 B1 120.6(3) 2
C1 N1 B1 120.1(3) .
C1 N1 Sn1 116.2(2) .
B1 N1 Sn1 123.0(2) .
C8 N2 B1 120.4(3) .
C8 N2 Sn2 115.7(2) .
B1 N2 Sn2 123.8(2) .
C2 C1 N1 121.8(4) .
C2 C1 C9 118.6(3) .
N1 C1 C9 119.6(3) .
C1 C2 C3 121.1(4) .
C1 C2 H2 119.4 .
C3 C2 H2 119.4 .
C4 C3 C2 120.7(4) .
C4 C3 H3 119.6 .
C2 C3 H3 119.6 .
C3 C4 C10 121.0(4) .
C3 C4 H4 119.5 .
C10 C4 H4 119.5 .
C6 C5 C10 120.7(4) .
C6 C5 H5 119.7 .
C10 C5 H5 119.7 .
C5 C6 C7 120.8(4) .
C5 C6 H6 119.6 .
C7 C6 H6 119.6 .
C8 C7 C6 121.7(4) .
C8 C7 H7 119.2 .
C6 C7 H7 119.2 .
C7 C8 N2 122.6(3) .
C7 C8 C9 118.6(3) .
N2 C8 C9 118.8(3) .
C1 C9 C8 121.3(3) .
C1 C9 C10 119.3(3) .
C8 C9 C10 119.4(3) .
C4 C10 C5 122.2(3) .
C4 C10 C9 119.0(4) .
C5 C10 C9 118.8(4) .
Sn1 C11 H11A 109.5 .
Sn1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
Sn1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
Sn1 C12 H12A 109.5 .
Sn1 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
Sn1 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
Sn1 C13 H13A 109.5 .
Sn1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
Sn1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
Sn2 C14 H14A 109.5 .
Sn2 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
Sn2 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
Sn2 C15 H15A 109.5 .
Sn2 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
Sn2 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
Sn2 C16 H16A 109.5 .
Sn2 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
Sn2 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N1 Sn1 C13 115.67(14) .
N1 Sn1 C11 101.49(15) .
C13 Sn1 C11 109.95(18) .
N1 Sn1 C12 106.94(16) .
C13 Sn1 C12 107.79(19) .
C11 Sn1 C12 115.14(18) .
N2 Sn2 C15 114.71(16) .
N2 Sn2 C14 107.00(18) .
C15 Sn2 C14 108.5(3) .
N2 Sn2 C16 105.5(2) .
C15 Sn2 C16 108.4(3) .
C14 Sn2 C16 112.9(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N1 1.438(5) .
B1 N2 1.443(5) .
B1 B1 1.719(8) 2
N1 C1 1.409(5) .
N1 Sn1 2.107(3) .
N2 C8 1.410(5) .
N2 Sn2 2.112(3) .
C1 C2 1.384(5) .
C1 C9 1.419(5) .
C2 C3 1.406(6) .
C2 H2 0.9500 .
C3 C4 1.348(6) .
C3 H3 0.9500 .
C4 C10 1.398(6) .
C4 H4 0.9500 .
C5 C6 1.364(6) .
C5 C10 1.416(6) .
C5 H5 0.9500 .
C6 C7 1.399(5) .
C6 H6 0.9500 .
C7 C8 1.383(6) .
C7 H7 0.9500 .
C8 C9 1.435(5) .
C9 C10 1.437(5) .
C11 Sn1 2.141(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 Sn1 2.146(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 Sn1 2.141(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 Sn2 2.136(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 Sn2 2.120(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 Sn2 2.148(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 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
N2 B1 N1 C1 0.6(5) .
B1 B1 N1 C1 -179.6(3) 2
N2 B1 N1 Sn1 -169.5(3) .
B1 B1 N1 Sn1 10.3(5) 2
N1 B1 N2 C8 6.1(5) .
B1 B1 N2 C8 -173.7(4) 2
N1 B1 N2 Sn2 -169.9(3) .
B1 B1 N2 Sn2 10.3(5) 2
B1 N1 C1 C2 174.7(4) .
Sn1 N1 C1 C2 -14.5(5) .
B1 N1 C1 C9 -6.8(5) .
Sn1 N1 C1 C9 164.0(3) .
N1 C1 C2 C3 174.3(4) .
C9 C1 C2 C3 -4.2(6) .
C1 C2 C3 C4 0.8(7) .
C2 C3 C4 C10 2.8(7) .
C10 C5 C6 C7 -0.3(6) .
C5 C6 C7 C8 0.6(7) .
C6 C7 C8 N2 179.0(4) .
C6 C7 C8 C9 -1.0(6) .
B1 N2 C8 C7 173.4(4) .
Sn2 N2 C8 C7 -10.2(5) .
B1 N2 C8 C9 -6.5(5) .
Sn2 N2 C8 C9 169.9(3) .
C2 C1 C9 C8 -175.0(4) .
N1 C1 C9 C8 6.4(5) .
C2 C1 C9 C10 4.2(5) .
N1 C1 C9 C10 -174.4(3) .
C7 C8 C9 C1 -179.7(4) .
N2 C8 C9 C1 0.2(5) .
C7 C8 C9 C10 1.1(5) .
N2 C8 C9 C10 -178.9(3) .
C3 C4 C10 C5 176.5(4) .
C3 C4 C10 C9 -2.7(6) .
C6 C5 C10 C4 -178.7(4) .
C6 C5 C10 C9 0.4(6) .
C1 C9 C10 C4 -0.8(6) .
C8 C9 C10 C4 178.4(4) .
C1 C9 C10 C5 180.0(4) .
C8 C9 C10 C5 -0.8(5) .
C1 N1 Sn1 C13 -170.0(3) .
B1 N1 Sn1 C13 0.5(4) .
C1 N1 Sn1 C11 -51.0(3) .
B1 N1 Sn1 C11 119.4(3) .
C1 N1 Sn1 C12 70.0(3) .
B1 N1 Sn1 C12 -119.6(3) .
C8 N2 Sn2 C15 -176.8(3) .
B1 N2 Sn2 C15 -0.6(4) .
C8 N2 Sn2 C14 -56.5(3) .
B1 N2 Sn2 C14 119.7(3) .
C8 N2 Sn2 C16 64.0(3) .
B1 N2 Sn2 C16 -119.9(3) .
