#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035694.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_7035694
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
'2(C56 H82 B N4), 2(C2 F6 N O4 S2), 3(C6 H5 F)'
_chemical_formula_sum            'C67 H89.5 B F7.5 N5 O4 S2'
_chemical_formula_weight         1246.36
_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_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                96.881(7)
_cell_angle_beta                 101.456(6)
_cell_angle_gamma                98.294(7)
_cell_formula_units_Z            2
_cell_length_a                   13.061(3)
_cell_length_b                   15.613(4)
_cell_length_c                   16.727(4)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.135
_cell_measurement_theta_min      2.239
_cell_volume                     3269.1(14)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.34A'
_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
'SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            160487
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        19.609
_diffrn_reflns_theta_max         19.609
_diffrn_reflns_theta_min         1.737
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         11676
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0853P)²+2.8427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9048
_reflns_number_total             11676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02237a2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7035694--7035697.cif.'
_cod_original_cell_volume        3269.0(13)
_cod_original_formula_sum        'C67 H89.50 B F7.50 N5 O4 S2'
_cod_database_code               7035694
#BEGIN Tags that were not found in dictionaries:
_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   0.984
_shelx_estimated_absorpt_t_max   0.993
#END Tags that were not found in dictionaries
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 0.7833(2) 0.32406(17) 0.26044(16) 0.0156(5) Uani 1 1 d D . . . .
H1 H 0.8346(18) 0.3773(15) 0.3082(14) 0.019 Uiso 1 1 d D U . . .
H2 H 0.7318(18) 0.3553(16) 0.2145(14) 0.019 Uiso 1 1 d D U . . .
C2 C 0.71035(18) 0.25374(15) 0.30533(14) 0.0159(5) Uani 1 1 d . . . . .
H2A H 0.6342 0.2505 0.2808 0.019 Uiso 1 1 calc R U . . .
H2B H 0.7280 0.1945 0.2940 0.019 Uiso 1 1 calc R U . . .
C3 C 0.72934(17) 0.28029(14) 0.39408(14) 0.0135(5) Uani 1 1 d . U . . .
N4 N 0.66328(15) 0.31774(12) 0.43281(12) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.70621(19) 0.33808(16) 0.52244(14) 0.0203(5) Uani 1 1 d . . . . .
H5A H 0.6554 0.3118 0.5532 0.024 Uiso 1 1 calc R U . . .
H5B H 0.7237 0.4021 0.5410 0.024 Uiso 1 1 calc R U . . .
C6 C 0.80652(19) 0.29628(16) 0.53376(14) 0.0201(5) Uani 1 1 d . . . . .
H6A H 0.8691 0.3386 0.5662 0.024 Uiso 1 1 calc R U . . .
H6B H 0.7976 0.2440 0.5615 0.024 Uiso 1 1 calc R U . . .
N7 N 0.81675(15) 0.27206(12) 0.44773(11) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.55693(18) 0.32799(15) 0.39587(14) 0.0168(5) Uani 1 1 d . . . . .
C9 C 0.53892(19) 0.40880(16) 0.37187(14) 0.0187(5) Uani 1 1 d . . . . .
C10 C 0.4353(2) 0.41586(17) 0.33635(15) 0.0237(6) Uani 1 1 d . . . . .
H10 H 0.4208 0.4696 0.3193 0.028 Uiso 1 1 calc R U . . .
C11 C 0.35262(19) 0.34580(18) 0.32530(15) 0.0256(6) Uani 1 1 d . . . . .
H11 H 0.2825 0.3517 0.3006 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3725(2) 0.26742(18) 0.35030(16) 0.0255(6) Uani 1 1 d . . . . .
H12 H 0.3153 0.2199 0.3423 0.031 Uiso 1 1 calc R U . . .
C13 C 0.47429(19) 0.25644(16) 0.38699(15) 0.0212(5) Uani 1 1 d . . . . .
C14 C 0.62724(19) 0.48800(16) 0.38540(15) 0.0208(5) Uani 1 1 d . . . . .
H14 H 0.6959 0.4692 0.4077 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6356(2) 0.52314(17) 0.30499(16) 0.0259(6) Uani 1 1 d . . . . .
H15A H 0.6953 0.5719 0.3159 0.039 Uiso 1 1 calc R U . . .
H15B H 0.5698 0.5437 0.2828 0.039 Uiso 1 1 calc R U . . .
H15C H 0.6470 0.4764 0.2648 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6100(2) 0.56014(18) 0.44963(17) 0.0290(6) Uani 1 1 d . . . . .
H16A H 0.6655 0.6115 0.4564 0.043 Uiso 1 1 calc R U . . .
H16B H 0.6129 0.5386 0.5026 0.043 Uiso 1 1 calc R U . . .
H16C H 0.5404 0.5764 0.4310 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4928(2) 0.16955(17) 0.41513(16) 0.0255(6) Uani 1 1 d . . . . .
H17 H 0.5682 0.1775 0.4460 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4770(2) 0.09692(18) 0.34230(19) 0.0370(7) Uani 1 1 d . . . . .
H18A H 0.4863 0.0416 0.3627 0.056 Uiso 1 1 calc R U . . .
H18B H 0.5293 0.1114 0.3092 0.056 Uiso 1 1 calc R U . . .
H18C H 0.4054 0.0910 0.3082 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4219(2) 0.1444(2) 0.47451(18) 0.0354(7) Uani 1 1 d . . . . .
H19A H 0.4382 0.0903 0.4944 0.053 Uiso 1 1 calc R U . . .
H19B H 0.3473 0.1353 0.4456 0.053 Uiso 1 1 calc R U . . .
H19C H 0.4351 0.1916 0.5215 0.053 Uiso 1 1 calc R U . . .
C20 C 0.90091(18) 0.22981(14) 0.42643(14) 0.0146(5) Uani 1 1 d . . . . .
C21 C 0.99797(18) 0.28201(15) 0.42490(14) 0.0164(5) Uani 1 1 d . . . . .
C22 C 1.07662(19) 0.23986(16) 0.40177(15) 0.0207(5) Uani 1 1 d . . . . .
H22 H 1.1425 0.2737 0.4000 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0612(2) 0.14955(16) 0.38128(16) 0.0233(6) Uani 1 1 d . . . . .
H23 H 1.1157 0.1223 0.3646 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9664(2) 0.09912(15) 0.38512(15) 0.0219(5) Uani 1 1 d . . . . .
H24 H 0.9570 0.0372 0.3720 0.026 Uiso 1 1 calc R U . . .
C25 C 0.88446(19) 0.13794(15) 0.40799(14) 0.0175(5) Uani 1 1 d . . . . .
C26 C 1.02062(19) 0.38050(15) 0.45324(15) 0.0190(5) Uani 1 1 d . . . . .
H26 H 0.9514 0.4008 0.4528 0.023 Uiso 1 1 calc R U . . .
C27 C 1.0774(2) 0.43105(16) 0.39647(17) 0.0256(6) Uani 1 1 d . . . . .
H27A H 1.0825 0.4941 0.4133 0.038 Uiso 1 1 calc R U . . .
H27B H 1.0372 0.4143 0.3393 0.038 Uiso 1 1 calc R U . . .
H27C H 1.1488 0.4169 0.4007 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0862(2) 0.40020(16) 0.54197(16) 0.0246(6) Uani 1 1 d . . . . .
H28A H 1.0979 0.4633 0.5614 0.037 Uiso 1 1 calc R U . . .
H28B H 1.1548 0.3811 0.5438 0.037 Uiso 1 1 calc R U . . .
H28C H 1.0481 0.3688 0.5776 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7846(2) 0.08006(16) 0.41661(16) 0.0231(6) Uani 1 1 d . . . . .
H29 H 0.7316 0.1184 0.4255 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7353(2) 0.01241(17) 0.33977(17) 0.0301(6) Uani 1 1 d . . . . .
H30A H 0.6693 -0.0211 0.3472 0.045 Uiso 1 1 calc R U . . .
H30B H 0.7850 -0.0275 0.3312 0.045 Uiso 1 1 calc R U . . .
H30C H 0.7201 0.0424 0.2916 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8103(3) 0.03463(19) 0.49317(18) 0.0382(7) Uani 1 1 d . . . . .
H31A H 0.7451 0.0000 0.5008 0.057 Uiso 1 1 calc R U . . .
H31B H 0.8405 0.0790 0.5420 0.057 Uiso 1 1 calc R U . . .
H31C H 0.8616 -0.0040 0.4854 0.057 Uiso 1 1 calc R U . . .
C32 C 0.85810(18) 0.26854(15) 0.20854(14) 0.0161(5) Uani 1 1 d . . . . .
H32A H 0.9340 0.2942 0.2298 0.019 Uiso 1 1 calc R U . . .
H32B H 0.8480 0.2066 0.2176 0.019 Uiso 1 1 calc R U . . .
C33 C 0.82856(17) 0.27252(14) 0.12047(14) 0.0132(5) Uani 1 1 d . . . . .
N34 N 0.74142(15) 0.22752(12) 0.06889(11) 0.0141(4) Uani 1 1 d . . . . .
C35 C 0.73270(19) 0.24998(16) -0.01549(14) 0.0201(5) Uani 1 1 d . . . . .
H35A H 0.6687 0.2763 -0.0325 0.024 Uiso 1 1 calc R U . . .
H35B H 0.7303 0.1977 -0.0561 0.024 Uiso 1 1 calc R U . . .
C36 C 0.83422(18) 0.31656(15) -0.00688(14) 0.0166(5) Uani 1 1 d . . . . .
H36A H 0.8807 0.2942 -0.0416 0.020 Uiso 1 1 calc R U . . .
H36B H 0.8176 0.3730 -0.0225 0.020 Uiso 1 1 calc R U . . .
N37 N 0.88388(14) 0.32616(12) 0.08118(11) 0.0134(4) Uani 1 1 d . . . . .
C38 C 0.66812(18) 0.15811(14) 0.08829(14) 0.0159(5) Uani 1 1 d . . . . .
C39 C 0.56745(18) 0.17356(15) 0.09609(14) 0.0175(5) Uani 1 1 d . . . . .
C40 C 0.4992(2) 0.10441(17) 0.11495(16) 0.0239(6) Uani 1 1 d . . . . .
H40 H 0.4304 0.1126 0.1212 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5307(2) 0.02442(17) 0.12455(16) 0.0271(6) Uani 1 1 d . . . . .
H41 H 0.4838 -0.0211 0.1382 0.033 Uiso 1 1 calc R U . . .
C42 C 0.6295(2) 0.01037(16) 0.11443(16) 0.0243(6) Uani 1 1 d . . . . .
H42 H 0.6493 -0.0452 0.1202 0.029 Uiso 1 1 calc R U . . .
C43 C 0.70099(19) 0.07687(15) 0.09577(14) 0.0195(5) Uani 1 1 d . . . . .
C44 C 0.52766(18) 0.25823(16) 0.08014(15) 0.0197(5) Uani 1 1 d . . . . .
H44 H 0.5905 0.3034 0.0806 0.024 Uiso 1 1 calc R U . . .
C45 C 0.4544(2) 0.24472(18) -0.00570(16) 0.0283(6) Uani 1 1 d . . . . .
H45A H 0.4361 0.3010 -0.0184 0.042 Uiso 1 1 calc R U . . .
H45B H 0.3895 0.2039 -0.0067 0.042 Uiso 1 1 calc R U . . .
H45C H 0.4906 0.2206 -0.0469 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4705(2) 0.29411(18) 0.14487(17) 0.0288(6) Uani 1 1 d . . . . .
H46A H 0.4490 0.3493 0.1317 0.043 Uiso 1 1 calc R U . . .
H46B H 0.5183 0.3045 0.1995 0.043 Uiso 1 1 calc R U . . .
H46C H 0.4075 0.2515 0.1449 0.043 Uiso 1 1 calc R U . . .
C47 C 0.8069(2) 0.05794(16) 0.07948(16) 0.0228(5) Uani 1 1 d . . . . .
H47 H 0.8546 0.1156 0.0855 0.027 Uiso 1 1 calc R U . . .
C48 C 0.7924(3) 0.0130(2) -0.00927(18) 0.0385(7) Uani 1 1 d . . . . .
H48A H 0.8619 0.0073 -0.0210 0.058 Uiso 1 1 calc R U . . .
H48B H 0.7569 0.0482 -0.0473 0.058 Uiso 1 1 calc R U . . .
H48C H 0.7490 -0.0452 -0.0165 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8623(2) 0.0044(2) 0.13991(18) 0.0357(7) Uani 1 1 d . . . . .
H49A H 0.9320 -0.0013 0.1286 0.053 Uiso 1 1 calc R U . . .
H49B H 0.8193 -0.0539 0.1334 0.053 Uiso 1 1 calc R U . . .
H49C H 0.8712 0.0341 0.1965 0.053 Uiso 1 1 calc R U . . .
C50 C 0.98892(18) 0.37564(14) 0.11373(13) 0.0138(5) Uani 1 1 d . . . . .
C51 C 1.07626(18) 0.33326(15) 0.11182(14) 0.0168(5) Uani 1 1 d . . . . .
C52 C 1.17751(19) 0.38400(16) 0.13895(15) 0.0205(5) Uani 1 1 d . . . . .
H52 H 1.2383 0.3573 0.1382 0.025 Uiso 1 1 calc R U . . .
C53 C 1.1900(2) 0.47268(16) 0.16683(16) 0.0227(5) Uani 1 1 d . . . . .
H53 H 1.2592 0.5063 0.1852 0.027 Uiso 1 1 calc R U . . .
C54 C 1.10214(19) 0.51309(15) 0.16825(15) 0.0210(5) Uani 1 1 d . . . . .
H54 H 1.1122 0.5741 0.1876 0.025 Uiso 1 1 calc R U . . .
C55 C 0.99927(18) 0.46538(15) 0.14168(14) 0.0162(5) Uani 1 1 d . . . . .
C56 C 1.0659(2) 0.23560(15) 0.08183(15) 0.0203(5) Uani 1 1 d . . . . .
H56 H 0.9887 0.2113 0.0613 0.024 Uiso 1 1 calc R U . . .
C57 C 1.1086(2) 0.18763(18) 0.15341(17) 0.0320(6) Uani 1 1 d . . . . .
H57A H 1.0955 0.1245 0.1339 0.048 Uiso 1 1 calc R U . . .
H57B H 1.0723 0.1996 0.1985 0.048 Uiso 1 1 calc R U . . .
H57C H 1.1850 0.2084 0.1733 0.048 Uiso 1 1 calc R U . . .
C58 C 1.1206(2) 0.21788(17) 0.01028(16) 0.0268(6) Uani 1 1 d . . . . .
H58A H 1.1103 0.1546 -0.0080 0.040 Uiso 1 1 calc R U . . .
H58B H 1.1966 0.2412 0.0285 0.040 Uiso 1 1 calc R U . . .
H58C H 1.0898 0.2464 -0.0356 0.040 Uiso 1 1 calc R U . . .
C59 C 0.90481(19) 0.51157(15) 0.14232(15) 0.0193(5) Uani 1 1 d . . . . .
H59 H 0.8390 0.4663 0.1241 0.023 Uiso 1 1 calc R U . . .
C60 C 0.9009(2) 0.57715(17) 0.08086(17) 0.0279(6) Uani 1 1 d . . . . .
H60A H 0.8370 0.6036 0.0793 0.042 Uiso 1 1 calc R U . . .
H60B H 0.8994 0.5467 0.0258 0.042 Uiso 1 1 calc R U . . .
H60C H 0.9639 0.6231 0.0982 0.042 Uiso 1 1 calc R U . . .
C61 C 0.9058(2) 0.55721(17) 0.22869(16) 0.0264(6) Uani 1 1 d . . . . .
H61A H 0.8442 0.5868 0.2264 0.040 Uiso 1 1 calc R U . . .
H61B H 0.9710 0.6004 0.2489 0.040 Uiso 1 1 calc R U . . .
H61C H 0.9027 0.5137 0.2662 0.040 Uiso 1 1 calc R U . . .
C62 C 0.2262(2) 0.22748(19) 0.78424(19) 0.0367(7) Uani 1 1 d D U . . .
F62 F 0.2466(2) 0.23962(19) 0.86541(14) 0.0796(7) Uani 1 1 d D U . . .
C63 C 0.1236(2) 0.2113(2) 0.7444(2) 0.0454(8) Uani 1 1 d D U . . .
H63 H 0.0684 0.2085 0.7739 0.054 Uiso 1 1 calc R U . . .
C64 C 0.1014(3) 0.1992(2) 0.6604(2) 0.0556(9) Uani 1 1 d D U . . .
H64 H 0.0297 0.1877 0.6306 0.067 Uiso 1 1 calc R U . . .
C65 C 0.1829(3) 0.2033(2) 0.6176(2) 0.0597(10) Uani 1 1 d D U . . .
H65 H 0.1671 0.1954 0.5590 0.072 Uiso 1 1 calc R U . . .
C66 C 0.2876(3) 0.2192(2) 0.6618(2) 0.0535(9) Uani 1 1 d D U . . .
H66 H 0.3438 0.2214 0.6334 0.064 Uiso 1 1 calc R U . . .
C67 C 0.3097(2) 0.2318(2) 0.7462(2) 0.0432(8) Uani 1 1 d D U . . .
H67 H 0.3807 0.2430 0.7773 0.052 Uiso 1 1 calc R U . . .
C69 C 0.5912(3) 0.4803(2) -0.0141(2) 0.0514(9) Uani 1 1 d D U . . .
H69 H 0.6563 0.4662 -0.0241 0.062 Uiso 0.5 1 calc R U P A -1
F69 F 0.6706(3) 0.4561(3) -0.0278(2) 0.0534(10) Uani 0.5 1 d D U P B -2
C70 C 0.5854(3) 0.5067(2) 0.0657(2) 0.0506(9) Uani 1 1 d D U . . .
H70 H 0.6450 0.5109 0.1099 0.061 Uiso 1 1 calc R U . . .
C71 C 0.4916(3) 0.5267(2) 0.0798(2) 0.0512(9) Uani 1 1 d D U . . .
H71 H 0.4842 0.5450 0.1343 0.061 Uiso 1 1 calc R U . . .
N73 N 0.28625(19) 0.83818(15) 0.21847(14) 0.0299(5) Uani 1 1 d . . . . .
S74 S 0.16859(5) 0.83549(4) 0.22892(4) 0.02754(17) Uani 1 1 d . . . . .
O75 O 0.14026(15) 0.79386(13) 0.29523(12) 0.0332(5) Uani 1 1 d . . . . .
O76 O 0.09996(17) 0.81366(15) 0.14949(13) 0.0475(6) Uani 1 1 d . . . . .
C77 C 0.1629(2) 0.95148(18) 0.25863(17) 0.0295(6) Uani 1 1 d . . . . .
F78 F 0.23097(13) 0.98525(10) 0.32801(10) 0.0351(4) Uani 1 1 d . . . . .
F79 F 0.06627(14) 0.95998(12) 0.26741(12) 0.0475(5) Uani 1 1 d . . . . .
F80 F 0.18655(19) 0.99875(13) 0.20086(12) 0.0583(6) Uani 1 1 d . . . . .
S81 S 0.38038(5) 0.82486(4) 0.28864(4) 0.02477(17) Uani 1 1 d . . . . .
O82 O 0.36576(15) 0.83921(12) 0.37102(11) 0.0315(4) Uani 1 1 d . . . . .
O83 O 0.47834(16) 0.86158(13) 0.27114(16) 0.0452(6) Uani 1 1 d . . . . .
C84 C 0.3770(2) 0.70708(17) 0.26692(17) 0.0261(6) Uani 1 1 d . . . . .
F85 F 0.28730(13) 0.66199(10) 0.28001(10) 0.0371(4) Uani 1 1 d . . . . .
F86 F 0.45665(13) 0.68311(10) 0.31908(11) 0.0397(4) Uani 1 1 d . . . . .
F87 F 0.38556(17) 0.68043(12) 0.19155(11) 0.0493(5) 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 0.0015 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'
B B 0.0004 0.0004 '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'
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 C32 109.22(18) . .
C2 B1 H1 110.1(13) . .
C32 B1 H1 110.5(13) . .
C2 B1 H2 111.7(13) . .
C32 B1 H2 107.2(13) . .
H1 B1 H2 108.0(18) . .
C3 C2 B1 112.02(18) . .
C3 C2 H2A 109.2 . .
B1 C2 H2A 109.2 . .
C3 C2 H2B 109.2 . .
B1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N4 C3 N7 110.9(2) . .
N4 C3 C2 124.8(2) . .
N7 C3 C2 124.3(2) . .
C3 N4 C8 125.99(19) . .
C3 N4 C5 111.52(19) . .
C8 N4 C5 122.04(18) . .
N4 C5 C6 102.87(18) . .
N4 C5 H5A 111.2 . .
C6 C5 H5A 111.2 . .
N4 C5 H5B 111.2 . .
C6 C5 H5B 111.2 . .
H5A C5 H5B 109.1 . .
N7 C6 C5 102.68(18) . .
N7 C6 H6A 111.2 . .
C5 C6 H6A 111.2 . .
N7 C6 H6B 111.2 . .
C5 C6 H6B 111.2 . .
H6A C6 H6B 109.1 . .
C3 N7 C20 124.77(19) . .
C3 N7 C6 110.84(19) . .
C20 N7 C6 123.41(18) . .
C9 C8 C13 122.4(2) . .
C9 C8 N4 119.4(2) . .
C13 C8 N4 118.2(2) . .
C10 C9 C8 117.6(2) . .
C10 C9 C14 119.8(2) . .
C8 C9 C14 122.6(2) . .
C11 C10 C9 121.2(2) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 C10 120.0(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 121.6(2) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C12 C13 C8 117.2(2) . .
C12 C13 C17 120.1(2) . .
C8 C13 C17 122.7(2) . .
C9 C14 C15 112.1(2) . .
C9 C14 C16 110.1(2) . .
C15 C14 C16 110.6(2) . .
C9 C14 H14 108.0 . .
C15 C14 H14 108.0 . .
C16 C14 H14 108.0 . .
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 . .
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 . .
C18 C17 C13 111.7(2) . .
C18 C17 C19 111.2(2) . .
C13 C17 C19 110.8(2) . .
C18 C17 H17 107.6 . .
C13 C17 H17 107.6 . .
C19 C17 H17 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 121.7(2) . .
C25 C20 N7 119.34(19) . .
C21 C20 N7 118.9(2) . .
C22 C21 C20 117.8(2) . .
C22 C21 C26 120.0(2) . .
C20 C21 C26 122.1(2) . .
C23 C22 C21 121.5(2) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 120.0(2) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 121.0(2) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C24 C25 C20 117.9(2) . .
C24 C25 C29 119.3(2) . .
C20 C25 C29 122.7(2) . .
C21 C26 C28 109.26(19) . .
C21 C26 C27 112.6(2) . .
C28 C26 C27 110.5(2) . .
C21 C26 H26 108.1 . .
C28 C26 H26 108.1 . .
C27 C26 H26 108.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 C30 112.6(2) . .
C25 C29 C31 109.3(2) . .
C30 C29 C31 110.5(2) . .
C25 C29 H29 108.1 . .
C30 C29 H29 108.1 . .
C31 C29 H29 108.1 . .
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 . .
C33 C32 B1 110.50(19) . .
C33 C32 H32A 109.6 . .
B1 C32 H32A 109.6 . .
C33 C32 H32B 109.6 . .
B1 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
N34 C33 N37 110.56(19) . .
N34 C33 C32 125.3(2) . .
N37 C33 C32 124.0(2) . .
C33 N34 C38 125.53(19) . .
C33 N34 C35 111.63(18) . .
C38 N34 C35 122.55(18) . .
N34 C35 C36 102.85(18) . .
N34 C35 H35A 111.2 . .
C36 C35 H35A 111.2 . .
N34 C35 H35B 111.2 . .
C36 C35 H35B 111.2 . .
H35A C35 H35B 109.1 . .
N37 C36 C35 103.09(17) . .
N37 C36 H36A 111.1 . .
C35 C36 H36A 111.1 . .
N37 C36 H36B 111.1 . .
C35 C36 H36B 111.1 . .
H36A C36 H36B 109.1 . .
C33 N37 C50 126.22(19) . .
C33 N37 C36 111.78(18) . .
C50 N37 C36 121.00(17) . .
C39 C38 C43 123.0(2) . .
C39 C38 N34 119.0(2) . .
C43 C38 N34 118.0(2) . .
C38 C39 C40 117.0(2) . .
C38 C39 C44 123.2(2) . .
C40 C39 C44 119.6(2) . .
C41 C40 C39 121.1(2) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C42 C41 C40 120.6(2) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C43 120.9(2) . .
C41 C42 H42 119.6 . .
C43 C42 H42 119.6 . .
C42 C43 C38 117.4(2) . .
C42 C43 C47 119.8(2) . .
C38 C43 C47 122.7(2) . .
C39 C44 C46 113.9(2) . .
C39 C44 C45 109.8(2) . .
C46 C44 C45 109.6(2) . .
C39 C44 H44 107.8 . .
C46 C44 H44 107.8 . .
C45 C44 H44 107.8 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 C49 113.8(2) . .
C43 C47 C48 110.2(2) . .
C49 C47 C48 110.4(2) . .
C43 C47 H47 107.4 . .
C49 C47 H47 107.4 . .
C48 C47 H47 107.4 . .
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 . .
C55 C50 C51 122.9(2) . .
C55 C50 N37 118.2(2) . .
C51 C50 N37 118.77(19) . .
C52 C51 C50 117.7(2) . .
C52 C51 C56 119.0(2) . .
C50 C51 C56 123.4(2) . .
C53 C52 C51 120.6(2) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C52 C53 C54 120.6(2) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C53 C54 C55 121.0(2) . .
C53 C54 H54 119.5 . .
C55 C54 H54 119.5 . .
C54 C55 C50 117.2(2) . .
C54 C55 C59 119.9(2) . .
C50 C55 C59 122.9(2) . .
C51 C56 C58 112.22(19) . .
C51 C56 C57 110.8(2) . .
C58 C56 C57 110.7(2) . .
C51 C56 H56 107.6 . .
C58 C56 H56 107.6 . .
C57 C56 H56 107.6 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C55 C59 C61 112.0(2) . .
C55 C59 C60 110.45(19) . .
C61 C59 C60 110.6(2) . .
C55 C59 H59 107.9 . .
C61 C59 H59 107.9 . .
C60 C59 H59 107.9 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
F62 C62 C63 117.3(3) . .
F62 C62 C67 118.2(3) . .
C63 C62 C67 124.5(3) . .
C62 C63 C64 117.8(3) . .
C62 C63 H63 121.1 . .
C64 C63 H63 121.1 . .
C63 C64 C65 120.6(3) . .
C63 C64 H64 119.7 . .
C65 C64 H64 119.7 . .
C66 C65 C64 119.2(4) . .
C66 C65 H65 120.4 . .
C64 C65 H65 120.4 . .
C67 C66 C65 120.1(3) . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C62 C67 C66 117.7(3) . .
C62 C67 H67 121.1 . .
C66 C67 H67 121.1 . .
F69 C69 C71 117.0(4) . 2_665
F69 C69 C70 119.4(4) . .
C71 C69 C70 123.4(4) 2_665 .
C71 C69 H69 118.3 2_665 .
C70 C69 H69 118.3 . .
C71 C70 C69 118.1(3) . .
C71 C70 H70 121.0 . .
C69 C70 H70 121.0 . .
C69 C71 C70 118.5(3) 2_665 .
C69 C71 H71 120.8 2_665 .
C70 C71 H71 120.8 . .
S74 N73 S81 123.92(14) . .
O76 S74 O75 118.80(14) . .
O76 S74 N73 108.36(13) . .
O75 S74 N73 116.67(12) . .
O76 S74 C77 103.38(13) . .
O75 S74 C77 104.47(12) . .
N73 S74 C77 102.89(13) . .
F78 C77 F79 109.0(2) . .
F78 C77 F80 107.1(2) . .
F79 C77 F80 108.2(2) . .
F78 C77 S74 111.54(18) . .
F79 C77 S74 109.9(2) . .
F80 C77 S74 110.99(19) . .
O82 S81 O83 119.31(14) . .
O82 S81 N73 116.45(12) . .
O83 S81 N73 109.01(13) . .
O82 S81 C84 104.31(12) . .
O83 S81 C84 103.59(12) . .
N73 S81 C84 101.53(12) . .
F87 C84 F86 107.5(2) . .
F87 C84 F85 108.7(2) . .
F86 C84 F85 105.4(2) . .
F87 C84 S81 113.32(19) . .
F86 C84 S81 110.45(18) . .
F85 C84 S81 111.12(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C2 1.690(3) .
B1 C32 1.692(3) .
B1 H1 1.12(2) .
B1 H2 1.12(2) .
C2 C3 1.454(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N4 1.335(3) .
C3 N7 1.337(3) .
N4 C8 1.444(3) .
N4 C5 1.471(3) .
C5 C6 1.535(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N7 1.481(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
N7 C20 1.442(3) .
C8 C9 1.406(3) .
C8 C13 1.408(3) .
C9 C10 1.392(3) .
C9 C14 1.526(3) .
C10 C11 1.388(4) .
C10 H10 0.9500 .
C11 C12 1.382(4) .
C11 H11 0.9500 .
C12 C13 1.393(4) .
C12 H12 0.9500 .
C13 C17 1.524(4) .
C14 C15 1.530(3) .
C14 C16 1.534(4) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.521(4) .
C17 C19 1.533(4) .
C17 H17 1.0000 .
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 1.406(3) .
C20 C21 1.411(3) .
C21 C22 1.389(3) .
C21 C26 1.522(3) .
C22 C23 1.386(3) .
C22 H22 0.9500 .
C23 C24 1.385(4) .
C23 H23 0.9500 .
C24 C25 1.398(4) .
C24 H24 0.9500 .
C25 C29 1.518(3) .
C26 C28 1.530(4) .
C26 C27 1.538(3) .
C26 H26 1.0000 .
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 C30 1.527(4) .
C29 C31 1.540(4) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.458(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 N34 1.329(3) .
C33 N37 1.342(3) .
N34 C38 1.451(3) .
N34 C35 1.481(3) .
C35 C36 1.533(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 N37 1.467(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
N37 C50 1.439(3) .
C38 C39 1.399(3) .
C38 C43 1.408(3) .
C39 C40 1.405(3) .
C39 C44 1.522(3) .
C40 C41 1.387(4) .
C40 H40 0.9500 .
C41 C42 1.379(4) .
C41 H41 0.9500 .
C42 C43 1.401(3) .
C42 H42 0.9500 .
C43 C47 1.524(4) .
C44 C46 1.530(4) .
C44 C45 1.532(3) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C49 1.527(4) .
C47 C48 1.527(4) .
C47 H47 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C55 1.401(3) .
C50 C51 1.403(3) .
C51 C52 1.398(3) .
C51 C56 1.525(3) .
C52 C53 1.382(4) .
C52 H52 0.9500 .
C53 C54 1.389(4) .
C53 H53 0.9500 .
C54 C55 1.397(3) .
C54 H54 0.9500 .
C55 C59 1.517(3) .
C56 C58 1.528(4) .
C56 C57 1.541(4) .
C56 H56 1.0000 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C61 1.529(3) .
C59 C60 1.534(3) .
C59 H59 1.0000 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 F62 1.315(4) .
C62 C63 1.345(4) .
C62 C67 1.365(4) .
C63 C64 1.362(5) .
C63 H63 0.9500 .
C64 C65 1.393(5) .
C64 H64 0.9500 .
C65 C66 1.390(5) .
C65 H65 0.9500 .
C66 C67 1.367(5) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C69 F69 1.208(5) .
C69 C71 1.362(5) 2_665
C69 C70 1.368(5) .
C69 H69 0.9500 .
C70 C71 1.365(5) .
C70 H70 0.9500 .
C71 C69 1.362(5) 2_665
C71 H71 0.9500 .
N73 S74 1.576(2) .
N73 S81 1.578(2) .
S74 O76 1.420(2) .
S74 O75 1.434(2) .
S74 C77 1.836(3) .
C77 F78 1.313(3) .
C77 F79 1.322(3) .
C77 F80 1.341(3) .
S81 O82 1.424(2) .
S81 O83 1.424(2) .
S81 C84 1.824(3) .
C84 F87 1.311(3) .
C84 F86 1.346(3) .
C84 F85 1.348(3) .
