#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:47:48 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153234 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035695.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_7035695
loop_
_publ_author_name
'Ghadwal, Rajendra S.'
'Schürmann, Christian J'
'Andrada, Diego M.'
'Frenking, Gernot'
_publ_section_title
;
 Mono- and di-cationic hydrido boron compounds.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14359
_journal_page_last               14367
_journal_paper_doi               10.1039/c5dt02237a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C56 H84 B2 N4, C4 F12 N2 O8 S4, 0.33(C2 H4 Cl4)'
_chemical_formula_sum            'C60.66 H85.32 B2 Cl1.32 F12 N6 O8 S4'
_chemical_formula_weight         1451.24
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.14(2)
_cell_angle_beta                 101.53(2)
_cell_angle_gamma                118.07(2)
_cell_formula_units_Z            1
_cell_length_a                   12.306(2)
_cell_length_b                   12.691(2)
_cell_length_c                   13.389(2)
_cell_measurement_reflns_used    8182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.0015
_cell_measurement_theta_min      2.827
_cell_volume                     1766.6(7)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52767
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.125
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.4251
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2015/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.065
_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     863
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     1636
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1175P)²+2.1303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5126
_reflns_number_total             6769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02237a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7035694--7035697.cif.'
_cod_original_cell_volume        1766.6(6)
_cod_database_code               7035695
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 0.5823(3) 0.5338(3) 0.5304(3) 0.0361(7) Uani 1 1 d . . . . .
H2 H 0.518(3) 0.552(3) 0.453(3) 0.043 Uiso 1 1 d . U . . .
H1 H 0.619(3) 0.484(3) 0.494(3) 0.043 Uiso 1 1 d . U . . .
C8 C 0.2139(3) 0.4377(3) 0.7689(3) 0.0413(7) Uani 1 1 d . . . . .
H8A H 0.1324 0.4156 0.7193 0.062 Uiso 1 1 calc R U . . .
H8B H 0.2508 0.5201 0.8108 0.062 Uiso 1 1 calc R U . . .
H8C H 0.1990 0.3793 0.8148 0.062 Uiso 1 1 calc R U . . .
C2 C 0.6598(3) 0.6524(2) 0.6234(2) 0.0297(6) Uani 1 1 d . . . . .
H2A H 0.7011 0.6311 0.6833 0.036 Uiso 1 1 calc R U . . .
H2B H 0.7293 0.7163 0.6004 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5889(2) 0.7077(2) 0.6621(2) 0.0249(5) Uani 1 1 d . . . . .
N4 N 0.5336(2) 0.67597(19) 0.73821(17) 0.0266(5) Uani 1 1 d . . . . .
C5 C 0.5429(3) 0.5921(2) 0.8014(2) 0.0299(6) Uani 1 1 d . . . . .
C6 C 0.4361(3) 0.4753(2) 0.7850(2) 0.0322(6) Uani 1 1 d . . . . .
C7 C 0.3072(3) 0.4350(3) 0.7087(2) 0.0347(6) Uani 1 1 d . . . . .
H7 H 0.3204 0.4947 0.6621 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2474(3) 0.3073(3) 0.6400(3) 0.0475(8) Uani 1 1 d . . . . .
H9A H 0.1702 0.2903 0.5871 0.071 Uiso 1 1 calc R U . . .
H9B H 0.2245 0.2461 0.6834 0.071 Uiso 1 1 calc R U . . .
H9C H 0.3092 0.3038 0.6056 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4503(3) 0.3968(3) 0.8461(2) 0.0414(7) Uani 1 1 d . . . . .
H10 H 0.3802 0.3167 0.8368 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5642(4) 0.4329(3) 0.9199(3) 0.0483(8) Uani 1 1 d . . . . .
H11 H 0.5719 0.3774 0.9598 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4750(3) 0.7504(3) 0.7610(2) 0.0339(6) Uani 1 1 d . . . . .
H17A H 0.5109 0.7949 0.8347 0.041 Uiso 1 1 calc R U . . .
H17B H 0.3809 0.6991 0.7459 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7815(4) 0.8310(4) 1.0082(3) 0.0659(11) Uani 1 1 d . . . . .
H16A H 0.8500 0.9163 1.0216 0.099 Uiso 1 1 calc R U . . .
H16B H 0.8015 0.7922 1.0636 0.099 Uiso 1 1 calc R U . . .
H16C H 0.7002 0.8281 1.0067 0.099 Uiso 1 1 calc R U . . .
C15 C 0.8962(4) 0.7696(5) 0.9012(4) 0.0835(15) Uani 1 1 d . . . . .
H15A H 0.8862 0.7243 0.8336 0.125 Uiso 1 1 calc R U . . .
H15B H 0.9209 0.7336 0.9570 0.125 Uiso 1 1 calc R U . . .
H15C H 0.9628 0.8552 0.9116 0.125 Uiso 1 1 calc R U . . .
C14 C 0.7703(3) 0.7630(3) 0.9033(3) 0.0530(9) Uani 1 1 d . . . . .
H14 H 0.7508 0.8052 0.8487 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6585(3) 0.6328(3) 0.8781(2) 0.0391(7) Uani 1 1 d . . . . .
C12 C 0.6660(3) 0.5487(4) 0.9356(3) 0.0488(8) Uani 1 1 d . . . . .
H12 H 0.7436 0.5723 0.9867 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5110(3) 0.8387(3) 0.6873(2) 0.0375(7) Uani 1 1 d . . . . .
H18A H 0.4339 0.8333 0.6415 0.045 Uiso 1 1 calc R U . . .
H18B H 0.5693 0.9240 0.7267 0.045 Uiso 1 1 calc R U . . .
N19 N 0.5761(2) 0.79619(19) 0.62640(18) 0.0270(5) Uani 1 1 d . . . . .
C20 C 0.6318(3) 0.8584(2) 0.5488(2) 0.0291(6) Uani 1 1 d . . . . .
C21 C 0.7642(3) 0.9443(2) 0.5776(2) 0.0338(6) Uani 1 1 d . . . . .
C22 C 0.8529(3) 0.9747(3) 0.6860(3) 0.0392(7) Uani 1 1 d . . . . .
H22 H 0.8046 0.9139 0.7257 0.047 Uiso 1 1 calc R U . . .
C23 C 0.9725(3) 0.9657(3) 0.6819(3) 0.0532(9) Uani 1 1 d . . . . .
H23A H 0.9461 0.8846 0.6428 0.080 Uiso 1 1 calc R U . . .
H23B H 1.0231 0.9786 0.7531 0.080 Uiso 1 1 calc R U . . .
H23C H 1.0245 1.0283 0.6474 0.080 Uiso 1 1 calc R U . . .
C24 C 0.8930(4) 1.1020(3) 0.7449(3) 0.0560(9) Uani 1 1 d . . . . .
H24A H 0.9367 1.1629 0.7055 0.084 Uiso 1 1 calc R U . . .
H24B H 0.9512 1.1200 0.8138 0.084 Uiso 1 1 calc R U . . .
H24C H 0.8168 1.1046 0.7531 0.084 Uiso 1 1 calc R U . . .
C26 C 0.7363(3) 0.9842(3) 0.4038(3) 0.0451(8) Uani 1 1 d . . . . .
H26 H 0.7723 1.0273 0.3537 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8139(3) 1.0062(3) 0.5020(3) 0.0419(7) Uani 1 1 d . . . . .
H25 H 0.9026 1.0644 0.5187 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4073(3) 0.7491(3) 0.4191(2) 0.0342(6) Uani 1 1 d . . . . .
H29 H 0.3855 0.7029 0.4756 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5514(3) 0.8354(2) 0.4496(2) 0.0329(6) Uani 1 1 d . . . . .
C27 C 0.6073(3) 0.9003(3) 0.3774(2) 0.0404(7) Uani 1 1 d . . . . .
H27 H 0.5554 0.8863 0.3093 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3376(3) 0.8223(3) 0.4090(3) 0.0472(8) Uani 1 1 d . . . . .
H30A H 0.3556 0.8660 0.3523 0.071 Uiso 1 1 calc R U . . .
H30B H 0.3674 0.8813 0.4746 0.071 Uiso 1 1 calc R U . . .
H30C H 0.2451 0.7666 0.3937 0.071 Uiso 1 1 calc R U . . .
C31 C 0.3601(3) 0.6565(3) 0.3160(2) 0.0433(7) Uani 1 1 d . . . . .
H31A H 0.3717 0.6996 0.2584 0.065 Uiso 1 1 calc R U . . .
H31B H 0.2692 0.5967 0.3037 0.065 Uiso 1 1 calc R U . . .
H31C H 0.4096 0.6142 0.3202 0.065 Uiso 1 1 calc R U . . .
N32 N 0.0574(7) 0.4966(7) 0.5330(7) 0.0471(17) Uani 0.3663(19) 1 d D U P A -1
S33 S 0.0794(5) 0.6270(4) 0.5493(3) 0.0283(7) Uani 0.3663(19) 1 d D U P A -1
O34 O 0.2165(6) 0.7026(8) 0.5997(6) 0.0573(19) Uani 0.3663(19) 1 d D U P A -1
O35 O 0.0316(13) 0.6653(13) 0.4654(9) 0.055(3) Uani 0.3663(19) 1 d D U P A -1
C36 C 0.0025(10) 0.6360(10) 0.6510(9) 0.044(2) Uani 0.3663(19) 1 d D U P A -1
F37 F 0.0333(11) 0.5879(11) 0.7289(8) 0.070(2) Uani 0.3663(19) 1 d D U P A -1
F38 F 0.0456(10) 0.7514(8) 0.6928(7) 0.068(2) Uani 0.3663(19) 1 d D U P A -1
F39 F -0.1194(7) 0.5783(9) 0.6147(9) 0.081(2) Uani 0.3663(19) 1 d D U P A -1
S40 S -0.0713(9) 0.3835(8) 0.4542(7) 0.091(3) Uani 0.3663(19) 1 d D U P A -1
O41 O -0.1774(6) 0.3942(7) 0.4197(6) 0.0569(18) Uani 0.3663(19) 1 d D U P A -1
O42 O -0.0820(10) 0.2726(8) 0.4816(10) 0.079(3) Uani 0.3663(19) 1 d D U P A -1
C43 C -0.0183(16) 0.3766(15) 0.3353(12) 0.080(3) Uani 0.3663(19) 1 d D U P A -1
F44 F 0.0153(11) 0.4802(10) 0.3004(9) 0.087(3) Uani 0.3663(19) 1 d D U P A -1
F45 F -0.1072(11) 0.2797(12) 0.2616(9) 0.125(3) Uani 0.3663(19) 1 d D U P A -1
F46 F 0.0775(11) 0.3561(9) 0.3475(9) 0.093(3) Uani 0.3663(19) 1 d D U P A -1
N32' N 0.054(2) 0.5277(16) 0.464(2) 0.075(4) Uani 0.1337(19) 1 d D U P A -2
S33' S -0.0306(9) 0.5754(11) 0.5052(9) 0.078(3) Uani 0.1337(19) 1 d D U P A -2
O34' O -0.008(3) 0.685(2) 0.467(3) 0.088(7) Uani 0.1337(19) 1 d D U P A -2
O35' O -0.1568(15) 0.4877(19) 0.495(2) 0.084(5) Uani 0.1337(19) 1 d D U P A -2
C36' C 0.041(2) 0.647(2) 0.6453(15) 0.083(5) Uani 0.1337(19) 1 d D U P A -2
F37' F -0.014(3) 0.586(3) 0.710(2) 0.114(8) Uani 0.1337(19) 1 d D U P A -2
F38' F 0.1669(17) 0.682(2) 0.6736(19) 0.091(5) Uani 0.1337(19) 1 d D U P A -2
F39' F 0.026(3) 0.746(3) 0.649(2) 0.109(7) Uani 0.1337(19) 1 d D U P A -2
S40' S 0.0285(11) 0.3919(11) 0.4377(12) 0.092(3) Uani 0.1337(19) 1 d D U P A -2
O41' O -0.024(4) 0.325(4) 0.515(3) 0.078(7) Uani 0.1337(19) 1 d D U P A -2
O42' O 0.143(2) 0.398(3) 0.429(3) 0.100(7) Uani 0.1337(19) 1 d D U P A -2
C43' C -0.102(2) 0.302(2) 0.3201(18) 0.108(5) Uani 0.1337(19) 1 d D U P A -2
F44' F -0.121(3) 0.360(3) 0.246(2) 0.123(7) Uani 0.1337(19) 1 d D U P A -2
F45' F -0.207(2) 0.260(3) 0.353(3) 0.123(7) Uani 0.1337(19) 1 d D U P A -2
F46' F -0.112(3) 0.202(2) 0.270(2) 0.122(7) Uani 0.1337(19) 1 d D U P A -2
N47 N 0.531(2) -0.0348(13) 0.9650(12) 0.068(3) Uani 0.266(3) 1 d D U P B -3
S48 S 0.5891(16) 0.1020(13) 0.9571(12) 0.105(3) Uani 0.266(3) 1 d D U P B -3
O49 O 0.541(2) 0.1752(17) 0.998(2) 0.099(5) Uani 0.266(3) 1 d D U P B -3
O50 O 0.627(2) 0.120(2) 0.8642(15) 0.133(6) Uani 0.266(3) 1 d D U P B -3
C51 C 0.7393(18) 0.1585(19) 1.0634(15) 0.130(4) Uani 0.266(3) 1 d D U P B -3
F52 F 0.732(2) 0.0685(17) 1.1132(14) 0.176(6) Uani 0.266(3) 1 d D U P B -3
F53 F 0.8307(17) 0.206(2) 1.021(2) 0.157(6) Uani 0.266(3) 1 d D U P B -3
F54 F 0.7434(18) 0.2448(18) 1.1293(18) 0.158(6) Uani 0.266(3) 1 d D U P B -3
S55 S 0.5198(7) -0.0610(5) 1.0761(3) 0.0616(13) Uani 0.266(3) 1 d D U P B -3
O56 O 0.5464(14) -0.1533(10) 1.0970(9) 0.072(3) Uani 0.266(3) 1 d D U P B -3
O57 O 0.5566(13) 0.0372(9) 1.1607(6) 0.071(3) Uani 0.266(3) 1 d D U P B -3
C58 C 0.3334(15) -0.1540(16) 1.0398(14) 0.095(4) Uani 0.266(3) 1 d D U P B -3
F59 F 0.2958(16) -0.1955(14) 1.1159(11) 0.113(4) Uani 0.266(3) 1 d D U P B -3
F60 F 0.3081(16) -0.2417(13) 0.9633(12) 0.109(4) Uani 0.266(3) 1 d D U P B -3
F61 F 0.2931(15) -0.0793(14) 1.0085(13) 0.112(4) Uani 0.266(3) 1 d D U P B -3
N47' N 0.466(2) 0.0304(15) 1.0210(17) 0.067(3) Uani 0.234(3) 1 d D U P B -4
S48' S 0.5802(16) 0.0931(14) 0.9699(12) 0.107(3) Uani 0.234(3) 1 d D U P B -4
O49' O 0.590(2) 0.2041(16) 0.940(2) 0.142(6) Uani 0.234(3) 1 d D U P B -4
O50' O 0.602(2) 0.0161(14) 0.9008(15) 0.123(5) Uani 0.234(3) 1 d D U P B -4
C51' C 0.729(2) 0.1733(19) 1.0779(16) 0.128(4) Uani 0.234(3) 1 d D U P B -4
F52' F 0.792(2) 0.1229(19) 1.055(2) 0.137(5) Uani 0.234(3) 1 d D U P B -4
F53' F 0.773(2) 0.2848(16) 1.059(2) 0.149(6) Uani 0.234(3) 1 d D U P B -4
F54' F 0.6883(19) 0.1431(19) 1.1621(13) 0.137(5) Uani 0.234(3) 1 d D U P B -4
S55' S 0.4315(8) -0.0959(6) 1.0561(4) 0.0324(13) Uani 0.234(3) 1 d D U P B -4
O56' O 0.5001(16) -0.1480(15) 1.0186(12) 0.051(4) Uani 0.234(3) 1 d D U P B -4
O57' O 0.4433(14) -0.0845(13) 1.1651(7) 0.055(3) Uani 0.234(3) 1 d D U P B -4
C58' C 0.2594(14) -0.2008(16) 1.0040(14) 0.092(4) Uani 0.234(3) 1 d D U P B -4
F59' F 0.2235(16) -0.3038(15) 1.0370(15) 0.132(5) Uani 0.234(3) 1 d D U P B -4
F60' F 0.196(2) -0.221(2) 0.9073(13) 0.140(6) Uani 0.234(3) 1 d D U P B -4
F61' F 0.2029(16) -0.1445(18) 1.0496(14) 0.123(5) Uani 0.234(3) 1 d D U P B -4
C1 C 0.907(2) 0.465(2) 0.9399(12) 0.121(7) Uani 0.33 1 d D U P C -5
H1A H 0.8181 0.4040 0.9375 0.146 Uiso 0.33 1 calc R U P C -5
H1B H 0.9019 0.5230 0.8965 0.146 Uiso 0.33 1 calc R U P C -5
Cl2 Cl 0.9743(5) 0.3927(5) 0.8869(4) 0.0881(13) Uani 0.33 1 d D U P C -5
Cl3 Cl 0.9884(7) 0.5457(7) 1.0681(4) 0.112(2) Uani 0.33 1 d D U P C -5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 '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
C2 B1 B1 123.6(3) . 2_666
C2 B1 H2 111.0(15) . .
B1 B1 H2 47.0(15) 2_666 .
C2 B1 H1 127.6(18) . .
B1 B1 H1 108.8(18) 2_666 .
H2 B1 H1 103(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C2 B1 118.6(2) . .
C3 C2 H2A 107.7 . .
B1 C2 H2A 107.7 . .
C3 C2 H2B 107.7 . .
B1 C2 H2B 107.7 . .
H2A C2 H2B 107.1 . .
N19 C3 N4 111.9(2) . .
N19 C3 C2 124.1(2) . .
N4 C3 C2 124.0(2) . .
C3 N4 C5 125.4(2) . .
C3 N4 C17 110.9(2) . .
C5 N4 C17 123.2(2) . .
C6 C5 C13 123.0(3) . .
C6 C5 N4 118.8(2) . .
C13 C5 N4 118.2(2) . .
C10 C6 C5 116.8(3) . .
C10 C6 C7 120.1(3) . .
C5 C6 C7 123.0(2) . .
C6 C7 C9 113.1(3) . .
C6 C7 C8 109.8(2) . .
C9 C7 C8 109.5(2) . .
C6 C7 H7 108.1 . .
C9 C7 H7 108.1 . .
C8 C7 H7 108.1 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C6 121.5(3) . .
C11 C10 H10 119.3 . .
C6 C10 H10 119.3 . .
C12 C11 C10 120.2(3) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
N4 C17 C18 103.0(2) . .
N4 C17 H17A 111.2 . .
C18 C17 H17A 111.2 . .
N4 C17 H17B 111.2 . .
C18 C17 H17B 111.2 . .
H17A C17 H17B 109.1 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C15 C14 C13 113.1(4) . .
C15 C14 C16 111.0(3) . .
C13 C14 C16 110.0(3) . .
C15 C14 H14 107.5 . .
C13 C14 H14 107.5 . .
C16 C14 H14 107.5 . .
C12 C13 C5 116.9(3) . .
C12 C13 C14 119.8(3) . .
C5 C13 C14 123.3(3) . .
C11 C12 C13 121.6(3) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
N19 C18 C17 103.0(2) . .
N19 C18 H18A 111.2 . .
C17 C18 H18A 111.2 . .
N19 C18 H18B 111.2 . .
C17 C18 H18B 111.2 . .
H18A C18 H18B 109.1 . .
C3 N19 C20 126.7(2) . .
C3 N19 C18 110.8(2) . .
C20 N19 C18 121.9(2) . .
C28 C20 C21 122.5(3) . .
C28 C20 N19 118.8(2) . .
C21 C20 N19 118.6(2) . .
C25 C21 C20 117.1(3) . .
C25 C21 C22 119.2(3) . .
C20 C21 C22 123.7(3) . .
C21 C22 C24 111.0(3) . .
C21 C22 C23 112.0(3) . .
C24 C22 C23 109.9(3) . .
C21 C22 H22 107.9 . .
C24 C22 H22 107.9 . .
C23 C22 H22 107.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C26 C25 120.8(3) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C25 C21 121.1(3) . .
C26 C25 H25 119.4 . .
C21 C25 H25 119.4 . .
C28 C29 C30 109.9(2) . .
C28 C29 C31 112.2(2) . .
C30 C29 C31 109.3(3) . .
C28 C29 H29 108.5 . .
C30 C29 H29 108.5 . .
C31 C29 H29 108.5 . .
C27 C28 C20 117.5(3) . .
C27 C28 C29 119.2(3) . .
C20 C28 C29 123.3(3) . .
C26 C27 C28 120.9(3) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
S33 N32 S40 121.9(6) . .
O35 S33 O34 115.6(7) . .
O35 S33 N32 119.1(8) . .
O34 S33 N32 103.6(5) . .
O35 S33 C36 107.5(7) . .
O34 S33 C36 104.9(5) . .
N32 S33 C36 104.8(5) . .
F39 C36 F38 111.1(11) . .
F39 C36 F37 108.4(10) . .
F38 C36 F37 105.8(10) . .
F39 C36 S33 111.0(8) . .
F38 C36 S33 110.0(7) . .
F37 C36 S33 110.6(8) . .
O41 S40 O42 121.4(8) . .
O41 S40 N32 120.2(7) . .
O42 S40 N32 107.8(8) . .
O41 S40 C43 102.8(8) . .
O42 S40 C43 98.8(9) . .
N32 S40 C43 100.9(8) . .
F46 C43 F45 100.6(13) . .
F46 C43 F44 108.1(13) . .
F45 C43 F44 111.4(14) . .
F46 C43 S40 113.9(12) . .
F45 C43 S40 111.3(11) . .
F44 C43 S40 111.0(11) . .
S40' N32' S33' 129.0(15) . .
O35' S33' O34' 117.6(15) . .
O35' S33' N32' 116.2(14) . .
O34' S33' N32' 107.8(16) . .
O35' S33' C36' 106.0(14) . .
O34' S33' C36' 97.3(16) . .
N32' S33' C36' 110.2(12) . .
F37' C36' F39' 108(2) . .
F37' C36' F38' 110(2) . .
F39' C36' F38' 110(2) . .
F37' C36' S33' 117(2) . .
F39' C36' S33' 100.9(18) . .
F38' C36' S33' 110.8(16) . .
O42' S40' O41' 114(2) . .
O42' S40' N32' 107.8(16) . .
O41' S40' N32' 111(2) . .
O42' S40' C43' 111.8(18) . .
O41' S40' C43' 101.0(19) . .
N32' S40' C43' 111.5(13) . .
F46' C43' F44' 105(2) . .
F46' C43' F45' 103(2) . .
F44' C43' F45' 105(2) . .
F46' C43' S40' 119(2) . .
F44' C43' S40' 118(2) . .
F45' C43' S40' 104.5(18) . .
S48 N47 S55 115.7(11) . .
O50 S48 O49 119.3(16) . .
O50 S48 N47 110.8(14) . .
O49 S48 N47 120.3(15) . .
O50 S48 C51 106.0(14) . .
O49 S48 C51 99.5(14) . .
N47 S48 C51 95.7(12) . .
F53 C51 F54 109.5(19) . .
F53 C51 F52 117(2) . .
F54 C51 F52 108.4(19) . .
F53 C51 S48 105.6(16) . .
F54 C51 S48 104.8(15) . .
F52 C51 S48 110.4(15) . .
O56 S55 O57 118.4(7) . .
O56 S55 N47 111.9(8) . .
O57 S55 N47 119.9(7) . .
O56 S55 C58 99.5(8) . .
O57 S55 C58 105.0(8) . .
N47 S55 C58 96.7(9) . .
F59 C58 F60 111.7(15) . .
F59 C58 F61 113.3(15) . .
F60 C58 F61 112.8(16) . .
F59 C58 S55 110.8(13) . .
F60 C58 S55 101.1(12) . .
F61 C58 S55 106.4(12) . .
S48' N47' S55' 121.0(14) . .
O50' S48' O49' 117.5(15) . .
O50' S48' N47' 118.2(14) . .
O49' S48' N47' 111.4(15) . .
O50' S48' C51' 104.3(14) . .
O49' S48' C51' 94.9(14) . .
N47' S48' C51' 106.7(13) . .
F52' C51' F53' 114(2) . .
F52' C51' F54' 113(2) . .
F53' C51' F54' 123(2) . .
F52' C51' S48' 102.2(16) . .
F53' C51' S48' 98.3(15) . .
F54' C51' S48' 103.1(15) . .
O57' S55' O56' 114.9(9) . .
O57' S55' N47' 111.8(10) . .
O56' S55' N47' 110.6(11) . .
O57' S55' C58' 100.2(9) . .
O56' S55' C58' 109.8(10) . .
N47' S55' C58' 108.9(10) . .
F60' C58' F59' 110.7(17) . .
F60' C58' F61' 97.6(17) . .
F59' C58' F61' 105.2(17) . .
F60' C58' S55' 124.0(16) . .
F59' C58' S55' 111.6(12) . .
F61' C58' S55' 104.9(12) . .
Cl2 C1 Cl3 114.4(11) . .
Cl2 C1 H1A 108.7 . .
Cl3 C1 H1A 108.7 . .
Cl2 C1 H1B 108.7 . .
Cl3 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C2 1.601(4) .
B1 B1 1.755(7) 2_666
B1 H2 1.28(3) .
B1 H1 1.07(3) .
C8 C7 1.540(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C2 C3 1.488(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N19 1.322(3) .
C3 N4 1.326(3) .
N4 C5 1.449(3) .
N4 C17 1.477(3) .
C5 C6 1.402(4) .
C5 C13 1.405(4) .
C6 C10 1.395(4) .
C6 C7 1.521(4) .
C7 C9 1.535(4) .
C7 H7 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.382(5) .
C10 H10 0.9500 .
C11 C12 1.371(5) .
C11 H11 0.9500 .
C17 C18 1.526(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C16 C14 1.526(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C15 C14 1.518(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C14 C13 1.520(5) .
C14 H14 1.0000 .
C13 C12 1.397(5) .
C12 H12 0.9500 .
C18 N19 1.479(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
N19 C20 1.447(3) .
C20 C28 1.401(4) .
C20 C21 1.412(4) .
C21 C25 1.397(4) .
C21 C22 1.521(4) .
C22 C24 1.530(5) .
C22 C23 1.540(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C26 C27 1.378(5) .
C26 C25 1.378(5) .
C26 H26 0.9500 .
C25 H25 0.9500 .
C29 C28 1.521(4) .
C29 C30 1.532(4) .
C29 C31 1.540(4) .
C29 H29 1.0000 .
C28 C27 1.399(4) .
C27 H27 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
N32 S33 1.533(8) .
N32 S40 1.614(11) .
S33 O35 1.395(10) .
S33 O34 1.459(8) .
S33 C36 1.832(10) .
C36 F39 1.277(12) .
C36 F38 1.320(12) .
C36 F37 1.333(12) .
S40 O41 1.369(10) .
S40 O42 1.438(11) .
S40 C43 1.848(14) .
C43 F46 1.306(15) .
C43 F45 1.329(15) .
C43 F44 1.340(15) .
N32' S40' 1.588(16) .
N32' S33' 1.595(16) .
S33' O35' 1.389(15) .
S33' O34' 1.450(17) .
S33' C36' 1.844(17) .
C36' F37' 1.299(18) .
C36' F39' 1.346(19) .
C36' F38' 1.350(18) .
S40' O42' 1.405(17) .
S40' O41' 1.456(18) .
S40' C43' 1.817(17) .
C43' F46' 1.318(19) .
C43' F44' 1.328(19) .
C43' F45' 1.331(19) .
N47 S48 1.559(15) .
N47 S55 1.570(13) .
S48 O50 1.411(16) .
S48 O49 1.437(16) .
S48 C51 1.864(17) .
C51 F53 1.280(18) .
C51 F54 1.318(18) .
C51 F52 1.351(18) .
S55 O56 1.393(9) .
S55 O57 1.433(9) .
S55 C58 1.949(15) .
C58 F59 1.259(16) .
C58 F60 1.314(16) .
C58 F61 1.323(16) .
N47' S48' 1.582(17) .
N47' S55' 1.595(13) .
S48' O50' 1.434(16) .
S48' O49' 1.455(16) .
S48' C51' 1.849(18) .
C51' F52' 1.270(18) .
C51' F53' 1.326(18) .
C51' F54' 1.340(18) .
S55' O57' 1.425(9) .
S55' O56' 1.428(11) .
S55' C58' 1.826(15) .
C58' F60' 1.305(16) .
C58' F59' 1.318(17) .
C58' F61' 1.387(18) .
C1 Cl2 1.698(13) .
C1 Cl3 1.740(14) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
