#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:07:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/63/7046326.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_7046326
loop_
_publ_author_name
'Niu, Haoyu'
'Mangan, Robert J.'
'Protchenko, Andrey V.'
'Phillips, Nicholas'
'Unkrig, Wiebke'
'Friedmann, Christian'
'Kolychev, Eugene L.'
'Tirfoin, Rémi'
'Hicks, Jamie'
'Aldridge, Simon'
_publ_section_title
;
 Experimental and quantum chemical studies of anionic analogues of
 N-heterocyclic carbenes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7445
_journal_page_last               7455
_journal_paper_doi               10.1039/c8dt01661e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C125 H128 B2 F30 N4'
_chemical_formula_sum            'C125 H128 B2 F30 N4'
_chemical_formula_weight         2277.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-09-19
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                68.934(3)
_cell_angle_beta                 72.219(3)
_cell_angle_gamma                70.185(4)
_cell_formula_units_Z            1
_cell_length_a                   12.1720(5)
_cell_length_b                   16.2564(7)
_cell_length_c                   17.7217(5)
_cell_measurement_reflns_used    14651
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     3010.5(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12520
_diffrn_reflns_theta_full        74.387
_diffrn_reflns_theta_max         76.688
_diffrn_reflns_theta_min         3.443
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1186.000
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9730
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12472
_refine_ls_number_restraints     299
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0006973
_refine_ls_shift/su_mean         0.0000556
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1230
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1230
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                11057
_reflns_number_total             12520
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.29
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0502
_oxford_refine_ls_scale          4.52(5)
_oxford_reflns_number_all        12472
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '289WGRT14 in P-1'
_cod_data_source_file            c8dt01661e2.cif
_cod_data_source_block           289WGRT14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046314--7046326.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7046326
_iucr_refine_instructions_details_constraints
;
#
# Punched on 19/09/14 at 14:10:40
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(5001,OCC) PART(5002,OCC) 
WEIGHT -1 PART(5002,OCC) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 103,X'S) H   ( 102,X'S) H   ( 101,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  49,X'S) H   ( 493,X'S) H   ( 492,X'S) H   ( 491,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 523,X'S) H   ( 522,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 583,X'S) H   ( 582,X'S) H   ( 581,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 743,X'S) H   ( 742,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 753,X'S) H   ( 752,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
RIDE C   (  78,X'S) H   ( 783,X'S) H   ( 782,X'S) H   ( 781,X'S) 
RIDE C   (  94,X'S) H   ( 943,X'S) H   ( 942,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) H   ( 953,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 114,X'S) H   (1143,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1153,X'S) H   (1152,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) H   (1182,X'S) H   (1183,X'S) 
RIDE C   ( 120,X'S) H   (1203,X'S) H   (1202,X'S) H   (1201,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#
# Punched on 19/09/14 at 14:10:40
#
#LIST     16                                                                    
REM 
REM TOLUENE DISORDER 
REM 
SAME  C(73)  C(77)  C(75)  C(69) AND 
CONT  C(73)  C(69)  C(77)  C(75) AND 
CONT  C(73)   C(75)  C(69)  C(77) AND 
CONT  C(76)  C(74)  C(78)  C(69) AND 
CONT  C(76)  C(78)  C(69)  C(74) AND 
CONT  C(76)  C(69)  C(74)  C(78) 
DELU 0.01 C(73)  C(77)  C(75)  C(69) AND 
CONT  C(73)  C(69)  C(77)  C(75) AND 
CONT  C(73)   C(75)  C(69)  C(77) AND 
CONT  C(76)  C(74)  C(78)  C(69) AND 
CONT  C(76)  C(78)  C(69)  C(74) AND 
CONT  C(76)  C(69)  C(74)  C(78) 
U(IJ)'S 0 ,0.01 = C(77) TO C(75) 
U(IJ)'S 0 ,0.01 = C(78) TO C(74) 
REM 
REM TOLUENE DISORDER 
REM 
DIST 1.50 0.01 = C(1) TO C(10) 
DIST 1.50 0.01 = C(97) TO C(94), C(96) TO C(95) 
SAME  C(97)  C(107)  C(105)  C(103)  C(100)  C(98) AND 
CONT  C(97)  C(98)  C(100)  C(103)  C(105)  C(107) AND 
CONT  C(96)  C(106)  C(104)  C(102)  C(101)  C(99) AND 
CONT  C(96)  C(99)  C(101)  C(102)  C(104)  C(106) 
SIMU 0.01 C(97)  C(107)  C(105)  C(103)  C(100)  C(98) AND 
CONT  C(97)  C(98)  C(100)  C(103)  C(105)  C(107) AND 
CONT  C(96)  C(106)  C(104)  C(102)  C(101)  C(99) AND 
CONT  C(96)  C(99)  C(101)  C(102)  C(104)  C(106) 
SIMU 0.01 C(97)  C(94) AND 
CONT  C(96)  C(95) 
DELU 0.01 C(97)  C(107)  C(105)  C(103)  C(100)  C(98) AND 
CONT  C(97)  C(98)  C(100)  C(103)  C(105)  C(107) AND 
CONT  C(96)  C(106)  C(104)  C(102)  C(101)  C(99) AND 
CONT  C(96)  C(99)  C(101)  C(102)  C(104)  C(106) 
DELU 0.01 C(97)  C(94) AND 
CONT  C(96)  C(95) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9422(2) 0.55959(16) 0.04857(16) 0.0722 1.0000 Uani D . . . .
C2 C 0.91601(12) -0.09858(9) 0.40974(9) 0.0329 1.0000 Uani . . . . .
C3 C 0.99414(11) -0.07565(8) 0.33443(8) 0.0284 1.0000 Uani . . . . .
C4 C 1.10410(12) -0.07623(9) 0.34357(9) 0.0326 1.0000 Uani . . . . .
C5 C 0.9148(2) 0.57746(17) -0.02681(17) 0.0749 1.0000 Uani . . . . .
C6 C 1.13021(13) -0.09136(10) 0.41901(10) 0.0393 1.0000 Uani . . . . .
C7 C 1.0285(2) 0.48130(17) 0.07450(15) 0.0744 1.0000 Uani . . . . .
C8 C 1.04715(15) -0.11025(11) 0.49062(9) 0.0426 1.0000 Uani . . . . .
C9 C 0.93848(14) -0.11482(11) 0.48641(9) 0.0402 1.0000 Uani . . . . .
C10 C 0.8743(5) 0.6236(4) 0.1025(3) 0.0884 0.5000 Uani D . . 10 1
C13 C 0.96698(12) -0.16354(9) 0.24629(9) 0.0325 1.0000 Uani . . . . .
C14 C 0.87586(14) -0.20259(11) 0.25845(13) 0.0501 1.0000 Uani . . . . .
C18 C 0.89380(18) -0.29126(14) 0.25826(19) 0.0741 1.0000 Uani . . . . .
C22 C 1.00768(19) -0.34672(12) 0.24585(17) 0.0678 1.0000 Uani . . . . .
C26 C 1.10128(15) -0.31233(11) 0.23418(11) 0.0465 1.0000 Uani . . . . .
C28 C 1.07956(13) -0.22397(10) 0.23561(9) 0.0348 1.0000 Uani . . . . .
C34 C 0.81702(11) 0.00631(8) 0.24018(7) 0.0259 1.0000 Uani . . . . .
C35 C 0.79401(11) 0.10468(8) 0.23712(7) 0.0256 1.0000 Uani . . . . .
C37 C 0.62705(11) 0.22035(8) 0.26438(7) 0.0262 1.0000 Uani . . . . .
C39 C 0.78421(12) 0.11946(9) 0.32025(8) 0.0296 1.0000 Uani . . . . .
C40 C 0.65317(11) 0.24761(8) 0.38546(8) 0.0267 1.0000 Uani . . . . .
C41 C 0.56979(12) 0.22076(9) 0.45694(8) 0.0287 1.0000 Uani . . . . .
C42 C 0.54362(13) 0.26301(9) 0.51857(8) 0.0335 1.0000 Uani . . . . .
C43 C 0.60043(13) 0.32756(9) 0.51075(9) 0.0346 1.0000 Uani . . . . .
C44 C 0.68391(14) 0.35108(10) 0.43909(9) 0.0370 1.0000 Uani . . . . .
C45 C 0.71304(12) 0.31208(9) 0.37487(8) 0.0324 1.0000 Uani . . . . .
C46 C 0.80329(15) 0.34007(11) 0.29618(10) 0.0422 1.0000 Uani . . . . .
C47 C 0.7435(2) 0.42036(16) 0.23397(12) 0.0651 1.0000 Uani . . . . .
C49 C 0.9079(2) 0.3591(2) 0.31150(15) 0.0815 1.0000 Uani . . . . .
C51 C 0.57832(16) 0.36745(11) 0.58121(10) 0.0444 1.0000 Uani . . . . .
C52 C 0.4486(2) 0.38897(17) 0.62470(14) 0.0700 1.0000 Uani . . . . .
C54 C 0.6572(2) 0.30264(15) 0.64218(13) 0.0678 1.0000 Uani . . . . .
C56 C 0.50677(13) 0.14979(10) 0.46782(9) 0.0359 1.0000 Uani . . . . .
C57 C 0.38584(17) 0.19522(15) 0.44468(12) 0.0581 1.0000 Uani . . . . .
C58 C 0.49363(17) 0.08427(11) 0.55477(11) 0.0475 1.0000 Uani . . . . .
C59 C 0.63677(12) 0.18178(9) 0.14189(8) 0.0298 1.0000 Uani . . . . .
C61 C 0.55430(13) 0.13806(9) 0.14428(9) 0.0352 1.0000 Uani . . . . .
C67 C 0.51676(17) 0.15921(11) 0.07105(11) 0.0485 1.0000 Uani . . . . .
C69 C 0.56153(19) 0.21859(11) -0.00225(11) 0.0556 1.0000 Uani D . . . .
C70 C 0.64411(18) 0.25898(11) -0.00181(10) 0.0478 1.0000 Uani . . . . .
C72 C 0.68360(14) 0.24229(9) 0.06970(9) 0.0356 1.0000 Uani . . . . .
C73 C 0.5365(2) 0.24377(17) -0.08884(12) 0.0435 0.601(5) Uani D . P 1 1
C74 C 0.4786(5) 0.3308(3) -0.1243(3) 0.0638 0.399(5) Uani D U P 1 2
C75 C 0.5467(4) 0.1534(3) -0.1056(3) 0.0482 0.601(5) Uani D U P 1 1
C76 C 0.4862(3) 0.2334(2) -0.0658(2) 0.0451 0.399(5) Uani D . P 1 2
C77 C 0.4077(3) 0.3002(2) -0.08611(17) 0.0555 0.601(5) Uani D U P 1 1
C78 C 0.5573(7) 0.1660(4) -0.1185(4) 0.0540 0.399(5) Uani D U P 1 2
C83 C 1.04405(11) -0.00780(9) 0.16393(8) 0.0285 1.0000 Uani . . . . .
C84 C 1.08243(12) -0.02951(10) 0.08914(8) 0.0335 1.0000 Uani . . . . .
C86 C 1.15664(13) 0.01195(11) 0.02033(9) 0.0410 1.0000 Uani . . . . .
C88 C 1.19491(14) 0.08143(12) 0.02205(9) 0.0443 1.0000 Uani . . . . .
C90 C 1.15742(13) 0.10828(11) 0.09321(10) 0.0392 1.0000 Uani . . . . .
C91 C 1.08356(12) 0.06465(9) 0.16047(8) 0.0312 1.0000 Uani . . . . .
C94 C 0.301(2) 0.4522(11) 0.3643(10) 0.1242 0.237(8) Uani D . P 5 1
C95 C 0.3841(5) 0.4668(3) 0.3246(3) 0.0917 0.763(8) Uani D . P 5 2
C96 C 0.3569(3) 0.4333(2) 0.2669(2) 0.0637 0.763(8) Uani D . P 5 2
C97 C 0.328(2) 0.4282(16) 0.2870(9) 0.1322 0.237(8) Uani D . P 5 1
C98 C 0.2647(17) 0.3805(14) 0.2728(10) 0.1336 0.237(8) Uani D . P 5 1
C99 C 0.2665(3) 0.3912(3) 0.2863(2) 0.0826 0.763(8) Uani D . P 5 2
C100 C 0.2901(18) 0.3622(12) 0.1979(12) 0.1375 0.237(8) Uani D . P 5 1
C101 C 0.2482(3) 0.3587(3) 0.2301(3) 0.0902 0.763(8) Uani D . P 5 2
C102 C 0.3222(3) 0.3682(3) 0.1517(3) 0.0855 0.763(8) Uani D . P 5 2
C103 C 0.372(2) 0.3983(17) 0.1338(8) 0.1404 0.237(8) Uani D . P 5 1
C104 C 0.4095(3) 0.4100(3) 0.13031(17) 0.0793 0.763(8) Uani D . P 5 2
C105 C 0.4306(15) 0.4507(12) 0.1440(10) 0.1407 0.237(8) Uani D . P 5 1
C106 C 0.4272(3) 0.4432(2) 0.1875(2) 0.0673 0.763(8) Uani D . P 5 2
C107 C 0.4100(15) 0.4639(11) 0.2206(14) 0.1363 0.237(8) Uani D . P 5 1
C110 C 0.50374(13) 0.07181(10) 0.22220(10) 0.0381 1.0000 Uani . . . . .
C114 C 0.50817(19) -0.01560(13) 0.20643(13) 0.0555 1.0000 Uani . . . . .
C115 C 0.37616(17) 0.11635(15) 0.26033(13) 0.0602 1.0000 Uani . . . . .
C116 C 0.77624(15) 0.28807(10) 0.06521(9) 0.0381 1.0000 Uani . . . . .
C118 C 0.89835(16) 0.24519(12) 0.01838(10) 0.0484 1.0000 Uani . . . . .
C120 C 0.74188(19) 0.39143(11) 0.02625(12) 0.0543 1.0000 Uani . . . . .
F1 F 0.80810(8) -0.10700(7) 0.41166(5) 0.0428 1.0000 Uani . . . . .
F5 F 1.19477(7) -0.06236(6) 0.27837(5) 0.0407 1.0000 Uani . . . . .
F7 F 1.23690(9) -0.08750(8) 0.42249(7) 0.0546 1.0000 Uani . . . . .
F10 F 0.85672(10) -0.13513(9) 0.55600(6) 0.0601 1.0000 Uani . . . . .
F11 F 1.07062(11) -0.12492(8) 0.56444(6) 0.0610 1.0000 Uani . . . . .
F16 F 0.75986(9) -0.15550(7) 0.27174(10) 0.0690 1.0000 Uani . . . . .
F20 F 0.80003(13) -0.32401(10) 0.27120(17) 0.1287 1.0000 Uani . . . . .
F24 F 1.02549(14) -0.43299(9) 0.24632(14) 0.1069 1.0000 Uani . . . . .
F30 F 1.17699(7) -0.19577(6) 0.22331(6) 0.0427 1.0000 Uani . . . . .
F32 F 1.21370(9) -0.36443(7) 0.22073(8) 0.0605 1.0000 Uani . . . . .
F85 F 1.04805(8) -0.09531(6) 0.08002(5) 0.0429 1.0000 Uani . . . . .
F87 F 1.19143(10) -0.01509(8) -0.04848(6) 0.0568 1.0000 Uani . . . . .
F89 F 1.26520(10) 0.12376(9) -0.04467(7) 0.0658 1.0000 Uani . . . . .
F92 F 1.04872(7) 0.09794(6) 0.22674(5) 0.0352 1.0000 Uani . . . . .
F93 F 1.19129(9) 0.17777(7) 0.09581(6) 0.0531 1.0000 Uani . . . . .
B12 B 0.95468(12) -0.05823(10) 0.24615(9) 0.0262 1.0000 Uani . . . . .
N36 N 0.67414(9) 0.16513(7) 0.21744(6) 0.0259 1.0000 Uani . . . . .
N38 N 0.68611(9) 0.20314(7) 0.32150(6) 0.0269 1.0000 Uani . . . . .
H51 H 0.8564 0.6308 -0.0454 0.1018 1.0000 Uiso R . . . .
H71 H 1.0466 0.4667 0.1281 0.0936 1.0000 Uiso R . . . .
H103 H 0.8354 0.5908 0.1531 0.1281 0.5000 Uiso R . . 10 1
H102 H 0.9340 0.6442 0.1102 0.1281 0.5000 Uiso R . . 10 1
H101 H 0.8199 0.6737 0.0731 0.1277 0.5000 Uiso R . . 10 1
H341 H 0.7579 -0.0203 0.2876 0.0321 1.0000 Uiso R . . . .
H342 H 0.8049 0.0075 0.1865 0.0323 1.0000 Uiso R . . . .
H351 H 0.8571 0.1324 0.1964 0.0321 1.0000 Uiso R . . . .
H371 H 0.5554 0.2682 0.2577 0.0326 1.0000 Uiso R . . . .
H391 H 0.8601 0.1269 0.3227 0.0393 1.0000 Uiso R . . . .
H392 H 0.7600 0.0676 0.3684 0.0384 1.0000 Uiso R . . . .
H421 H 0.4833 0.2468 0.5701 0.0397 1.0000 Uiso R . . . .
H441 H 0.7248 0.3942 0.4313 0.0442 1.0000 Uiso R . . . .
H461 H 0.8400 0.2894 0.2684 0.0516 1.0000 Uiso R . . . .
H471 H 0.8072 0.4386 0.1836 0.1034 1.0000 Uiso R . . . .
H472 H 0.7003 0.4687 0.2647 0.1049 1.0000 Uiso R . . . .
H473 H 0.6883 0.4041 0.2155 0.1049 1.0000 Uiso R . . . .
H493 H 0.9669 0.3709 0.2573 0.1300 1.0000 Uiso R . . . .
H492 H 0.8764 0.4115 0.3343 0.1307 1.0000 Uiso R . . . .
H491 H 0.9434 0.3062 0.3522 0.1301 1.0000 Uiso R . . . .
H511 H 0.6000 0.4267 0.5594 0.0539 1.0000 Uiso R . . . .
H523 H 0.4308 0.4172 0.6712 0.1103 1.0000 Uiso R . . . .
H522 H 0.4005 0.4295 0.5844 0.1101 1.0000 Uiso R . . . .
H521 H 0.4223 0.3319 0.6497 0.1109 1.0000 Uiso R . . . .
H541 H 0.6441 0.3275 0.6878 0.1001 1.0000 Uiso R . . . .
H542 H 0.7410 0.2924 0.6166 0.0998 1.0000 Uiso R . . . .
H543 H 0.6352 0.2450 0.6643 0.0999 1.0000 Uiso R . . . .
H561 H 0.5562 0.1143 0.4292 0.0454 1.0000 Uiso R . . . .
H571 H 0.3443 0.1506 0.4503 0.0865 1.0000 Uiso R . . . .
H572 H 0.3395 0.2321 0.4809 0.0870 1.0000 Uiso R . . . .
H573 H 0.3938 0.2346 0.3893 0.0873 1.0000 Uiso R . . . .
H583 H 0.4546 0.0393 0.5595 0.0779 1.0000 Uiso R . . . .
H582 H 0.4427 0.1185 0.5961 0.0780 1.0000 Uiso R . . . .
H581 H 0.5715 0.0528 0.5684 0.0786 1.0000 Uiso R . . . .
H671 H 0.4630 0.1306 0.0667 0.0587 1.0000 Uiso R . . . .
H701 H 0.6762 0.2988 -0.0508 0.0572 1.0000 Uiso R . . . .
H731 H 0.5886 0.2799 -0.1313 0.0673 0.601(5) Uiso R . P 1 1
H743 H 0.4212 0.3429 -0.1560 0.1072 0.399(5) Uiso R . P 1 2
H742 H 0.4502 0.3713 -0.0892 0.1070 0.399(5) Uiso R . P 1 2
H741 H 0.5532 0.3386 -0.1606 0.1071 0.399(5) Uiso R . P 1 2
H753 H 0.5085 0.1681 -0.1514 0.0665 0.601(5) Uiso R . P 1 1
H752 H 0.6327 0.1255 -0.1229 0.0661 0.601(5) Uiso R . P 1 1
H751 H 0.5107 0.1102 -0.0580 0.0656 0.601(5) Uiso R . P 1 1
H761 H 0.4076 0.2229 -0.0358 0.1180 0.399(5) Uiso R . P 1 2
H771 H 0.3872 0.3154 -0.1383 0.0813 0.601(5) Uiso R . P 1 1
H772 H 0.3970 0.3549 -0.0712 0.0809 0.601(5) Uiso R . P 1 1
H773 H 0.3555 0.2664 -0.0428 0.0807 0.601(5) Uiso R . P 1 1
H783 H 0.5507 0.1960 -0.1758 0.1211 0.399(5) Uiso R . P 1 2
H782 H 0.6408 0.1427 -0.1163 0.1211 0.399(5) Uiso R . P 1 2
H781 H 0.5195 0.1158 -0.0955 0.1210 0.399(5) Uiso R . P 1 2
H951 H 0.4625 0.4787 0.3017 0.1522 0.763(8) Uiso R . P 5 2
H952 H 0.3808 0.4202 0.3774 0.1522 0.763(8) Uiso R . P 5 2
H953 H 0.3233 0.5224 0.3287 0.1521 0.763(8) Uiso R . P 5 2
H991 H 0.2155 0.3930 0.3368 0.1309 0.763(8) Uiso R . P 5 2
H1011 H 0.1862 0.3287 0.2495 0.1384 0.763(8) Uiso R . P 5 2
H1021 H 0.3084 0.3397 0.1196 0.1312 0.763(8) Uiso R . P 5 2
H1041 H 0.4549 0.4157 0.0746 0.1218 0.763(8) Uiso R . P 5 2
H1061 H 0.4895 0.4726 0.1669 0.1244 0.763(8) Uiso R . P 5 2
H1101 H 0.5528 0.0548 0.2633 0.0446 1.0000 Uiso R . . . .
H1143 H 0.4879 -0.0571 0.2622 0.0836 1.0000 Uiso R . . . .
H1142 H 0.5885 -0.0403 0.1766 0.0849 1.0000 Uiso R . . . .
H1141 H 0.4452 -0.0020 0.1761 0.0837 1.0000 Uiso R . . . .
H1153 H 0.3454 0.0732 0.3095 0.0929 1.0000 Uiso R . . . .
H1152 H 0.3766 0.1688 0.2724 0.0931 1.0000 Uiso R . . . .
H1151 H 0.3322 0.1346 0.2168 0.0930 1.0000 Uiso R . . . .
H1161 H 0.7804 0.2763 0.1248 0.0467 1.0000 Uiso R . . . .
H1181 H 0.9592 0.2720 0.0158 0.0745 1.0000 Uiso R . . . .
H1182 H 0.8936 0.2557 -0.0378 0.0736 1.0000 Uiso R . . . .
H1183 H 0.9225 0.1798 0.0435 0.0744 1.0000 Uiso R . . . .
H1203 H 0.7983 0.4185 0.0316 0.0843 1.0000 Uiso R . . . .
H1202 H 0.6610 0.4182 0.0550 0.0836 1.0000 Uiso R . . . .
H1201 H 0.7433 0.4048 -0.0316 0.0841 1.0000 Uiso R . . . .
H1071 H 0.4530 0.4988 0.2275 0.1501 0.237(8) Uiso R . P 5 1
H1051 H 0.4852 0.4780 0.0986 0.1561 0.237(8) Uiso R . P 5 1
H1031 H 0.3878 0.3873 0.0819 0.1559 0.237(8) Uiso R . P 5 1
H1001 H 0.2509 0.3244 0.1914 0.1537 0.237(8) Uiso R . P 5 1
H981 H 0.2023 0.3599 0.3156 0.1472 0.237(8) Uiso R . P 5 1
H11 H 0.9025 0.6004 0.0819 0.0869 0.5000 Uiso R . . 10 2
H941 H 0.2441 0.4215 0.4033 0.1433 0.237(8) Uiso R . P 5 1
H942 H 0.3714 0.4338 0.3856 0.1433 0.237(8) Uiso R . P 5 1
H943 H 0.2690 0.5162 0.3545 0.1433 0.237(8) Uiso R . P 5 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 . C1 C7 . 118.3(2) yes
C5 . C1 C10 . 120.1(3) yes
C7 . C1 C10 . 121.6(3) yes
C5 . C1 C7 . 118.3(2) yes
C5 . C1 H11 . 120.9 no
C7 . C1 H11 . 120.9 no
C3 . C2 C9 . 125.30(13) yes
C3 . C2 F1 . 119.95(11) yes
C9 . C2 F1 . 114.75(13) yes
C2 . C3 C4 . 112.70(12) yes
C2 . C3 B12 . 119.97(11) yes
C4 . C3 B12 . 127.18(12) yes
C3 . C4 C6 . 123.86(13) yes
C3 . C4 F5 . 121.77(12) yes
C6 . C4 F5 . 114.37(12) yes
C1 . C5 C7 2_765 120.9(2) yes
C1 . C5 H51 . 119.2 no
C7 2_765 C5 H51 . 119.9 no
C4 . C6 C8 . 120.16(13) yes
C4 . C6 F7 . 120.34(14) yes
C8 . C6 F7 . 119.50(13) yes
C1 . C7 C5 2_765 120.8(2) yes
C1 . C7 H71 . 119.3 no
C5 2_765 C7 H71 . 119.9 no
C6 . C8 C9 . 119.02(13) yes
C6 . C8 F11 . 121.09(15) yes
C9 . C8 F11 . 119.89(15) yes
C2 . C9 C8 . 118.82(14) yes
C2 . C9 F10 . 121.20(14) yes
C8 . C9 F10 . 119.99(13) yes
C1 . C10 H103 . 108.9 no
C1 . C10 H102 . 105.3 no
H103 . C10 H102 . 111.1 no
C1 . C10 H101 . 108.3 no
H103 . C10 H101 . 112.4 no
H102 . C10 H101 . 110.5 no
C14 . C13 C28 . 112.63(13) yes
C14 . C13 B12 . 127.67(12) yes
C28 . C13 B12 . 119.67(12) yes
C13 . C14 C18 . 124.05(15) yes
C13 . C14 F16 . 121.60(13) yes
C18 . C14 F16 . 114.35(15) yes
C14 . C18 C22 . 120.22(17) yes
C14 . C18 F20 . 120.17(18) yes
C22 . C18 F20 . 119.61(17) yes
C18 . C22 C26 . 118.47(16) yes
C18 . C22 F24 . 120.44(19) yes
C26 . C22 F24 . 121.09(18) yes
C22 . C26 C28 . 119.51(15) yes
C22 . C26 F32 . 119.86(15) yes
C28 . C26 F32 . 120.62(15) yes
C13 . C28 C26 . 125.09(14) yes
C13 . C28 F30 . 119.46(12) yes
C26 . C28 F30 . 115.42(13) yes
C35 . C34 B12 . 116.03(10) yes
C35 . C34 H341 . 107.6 no
B12 . C34 H341 . 110.5 no
C35 . C34 H342 . 106.2 no
B12 . C34 H342 . 105.3 no
H341 . C34 H342 . 111.2 no
C34 . C35 C39 . 114.61(10) yes
C34 . C35 N36 . 114.43(10) yes
C39 . C35 N36 . 100.23(9) yes
C34 . C35 H351 . 111.4 no
C39 . C35 H351 . 107.4 no
N36 . C35 H351 . 108.0 no
N36 . C37 N38 . 113.98(11) yes
N36 . C37 H371 . 122.7 no
N38 . C37 H371 . 123.4 no
C35 . C39 N38 . 103.58(9) yes
C35 . C39 H391 . 110.6 no
N38 . C39 H391 . 112.1 no
C35 . C39 H392 . 111.2 no
N38 . C39 H392 . 108.5 no
H391 . C39 H392 . 110.7 no
C41 . C40 C45 . 122.81(11) yes
C41 . C40 N38 . 119.23(11) yes
C45 . C40 N38 . 117.82(11) yes
C40 . C41 C42 . 117.49(12) yes
C40 . C41 C56 . 122.10(11) yes
C42 . C41 C56 . 120.39(12) yes
C41 . C42 C43 . 121.75(13) yes
C41 . C42 H421 . 120.0 no
C43 . C42 H421 . 118.2 no
C42 . C43 C44 . 118.65(12) yes
C42 . C43 C51 . 121.14(14) yes
C44 . C43 C51 . 120.09(13) yes
C43 . C44 C45 . 122.36(13) yes
C43 . C44 H441 . 121.5 no
C45 . C44 H441 . 116.1 no
C40 . C45 C44 . 116.91(13) yes
C40 . C45 C46 . 121.57(12) yes
C44 . C45 C46 . 121.50(13) yes
C45 . C46 C47 . 110.83(14) yes
C45 . C46 C49 . 113.14(14) yes
C47 . C46 C49 . 110.91(17) yes
C45 . C46 H461 . 110.6 no
C47 . C46 H461 . 105.3 no
C49 . C46 H461 . 105.7 no
C46 . C47 H471 . 108.3 no
C46 . C47 H472 . 104.4 no
H471 . C47 H472 . 114.5 no
C46 . C47 H473 . 111.0 no
H471 . C47 H473 . 107.0 no
H472 . C47 H473 . 111.7 no
C46 . C49 H493 . 107.7 no
C46 . C49 H492 . 108.1 no
H493 . C49 H492 . 112.8 no
C46 . C49 H491 . 108.4 no
H493 . C49 H491 . 111.1 no
H492 . C49 H491 . 108.7 no
C43 . C51 C52 . 113.21(14) yes
C43 . C51 C54 . 109.41(13) yes
C52 . C51 C54 . 110.97(17) yes
C43 . C51 H511 . 110.0 no
C52 . C51 H511 . 105.2 no
C54 . C51 H511 . 107.9 no
C51 . C52 H523 . 114.9 no
C51 . C52 H522 . 109.1 no
H523 . C52 H522 . 109.1 no
C51 . C52 H521 . 109.1 no
H523 . C52 H521 . 106.4 no
H522 . C52 H521 . 107.9 no
C51 . C54 H541 . 110.3 no
C51 . C54 H542 . 112.3 no
H541 . C54 H542 . 107.8 no
C51 . C54 H543 . 108.0 no
H541 . C54 H543 . 108.7 no
H542 . C54 H543 . 109.7 no
C41 . C56 C57 . 110.67(13) yes
C41 . C56 C58 . 113.03(12) yes
C57 . C56 C58 . 110.25(13) yes
C41 . C56 H561 . 106.6 no
C57 . C56 H561 . 107.9 no
C58 . C56 H561 . 108.1 no
C56 . C57 H571 . 112.0 no
C56 . C57 H572 . 107.4 no
H571 . C57 H572 . 109.5 no
C56 . C57 H573 . 110.7 no
H571 . C57 H573 . 109.4 no
H572 . C57 H573 . 107.8 no
C56 . C58 H583 . 111.1 no
C56 . C58 H582 . 110.2 no
H583 . C58 H582 . 107.0 no
C56 . C58 H581 . 110.2 no
H583 . C58 H581 . 108.5 no
H582 . C58 H581 . 109.7 no
C61 . C59 C72 . 122.70(12) yes
C61 . C59 N36 . 118.82(12) yes
C72 . C59 N36 . 118.47(12) yes
C59 . C61 C67 . 116.89(14) yes
C59 . C61 C110 . 123.02(12) yes
C67 . C61 C110 . 120.07(14) yes
C61 . C67 C69 . 122.27(16) yes
C61 . C67 H671 . 122.3 no
C69 . C67 H671 . 115.3 no
C67 . C69 C70 . 118.67(13) yes
C67 . C69 C73 . 128.76(16) yes
C70 . C69 C73 . 112.49(16) yes
C67 . C69 C70 . 118.67(13) yes
C67 . C69 C76 . 106.35(17) yes
C70 . C69 C76 . 134.30(17) yes
C69 . C70 C72 . 121.98(16) yes
C69 . C70 H701 . 120.1 no
C72 . C70 H701 . 117.9 no
C59 . C72 C70 . 117.46(14) yes
C59 . C72 C116 . 123.48(12) yes
C70 . C72 C116 . 119.05(14) yes
C69 . C73 C75 . 107.55(6) yes
C69 . C73 C77 . 107.35(6) yes
C75 . C73 C77 . 107.61(6) yes
C69 . C73 H731 . 112.1 no
C75 . C73 H731 . 113.3 no
C77 . C73 H731 . 108.6 no
C76 . C74 H743 . 106.7 no
C76 . C74 H742 . 106.5 no
H743 . C74 H742 . 110.0 no
C76 . C74 H741 . 113.4 no
H743 . C74 H741 . 109.6 no
H742 . C74 H741 . 110.5 no
C73 . C75 H753 . 108.8 no
C73 . C75 H752 . 107.0 no
H753 . C75 H752 . 108.2 no
C73 . C75 H751 . 113.8 no
H753 . C75 H751 . 108.9 no
H752 . C75 H751 . 109.9 no
C74 . C76 C69 . 107.51(6) yes
C74 . C76 C78 . 107.51(6) yes
C69 . C76 C78 . 107.48(6) yes
C74 . C76 H761 . 112.9 no
C69 . C76 H761 . 109.3 no
C78 . C76 H761 . 111.9 no
C73 . C77 H771 . 110.2 no
C73 . C77 H772 . 109.5 no
H771 . C77 H772 . 111.1 no
C73 . C77 H773 . 109.5 no
H771 . C77 H773 . 110.4 no
H772 . C77 H773 . 106.1 no
C76 . C78 H783 . 109.7 no
C76 . C78 H782 . 113.7 no
H783 . C78 H782 . 108.6 no
C76 . C78 H781 . 105.4 no
H783 . C78 H781 . 110.2 no
H782 . C78 H781 . 109.3 no
C84 . C83 C91 . 112.34(12) yes
C84 . C83 B12 . 124.03(12) yes
C91 . C83 B12 . 123.54(11) yes
C83 . C84 C86 . 124.57(14) yes
C83 . C84 F85 . 120.49(13) yes
C86 . C84 F85 . 114.94(12) yes
C84 . C86 C88 . 119.89(13) yes
C84 . C86 F87 . 120.41(15) yes
C88 . C86 F87 . 119.69(14) yes
C86 . C88 C90 . 118.59(14) yes
C86 . C88 F89 . 120.81(15) yes
C90 . C88 F89 . 120.58(16) yes
C88 . C90 C91 . 119.43(14) yes
C88 . C90 F93 . 119.77(14) yes
C91 . C90 F93 . 120.79(14) yes
C83 . C91 C90 . 125.09(13) yes
C83 . C91 F92 . 120.00(12) yes
C90 . C91 F92 . 114.91(12) yes
C97 . C94 H941 . 108.0 no
C97 . C94 H942 . 110.8 no
H941 . C94 H942 . 109.5 no
C97 . C94 H943 . 109.6 no
H941 . C94 H943 . 109.5 no
H942 . C94 H943 . 109.5 no
C96 . C95 H951 . 108.3 no
C96 . C95 H952 . 107.3 no
H951 . C95 H952 . 112.4 no
C96 . C95 H953 . 106.6 no
H951 . C95 H953 . 110.7 no
H952 . C95 H953 . 111.2 no
C95 . C96 C99 . 124.6(3) yes
C95 . C96 C106 . 118.6(3) yes
C99 . C96 C106 . 116.80(6) yes
C94 . C97 C98 . 124(2) yes
C94 . C97 C107 . 119(2) yes
C98 . C97 C107 . 116.79(7) yes
C97 . C98 C100 . 121.68(7) yes
C97 . C98 H981 . 119.1 no
C100 . C98 H981 . 119.2 no
C96 . C99 C101 . 121.70(6) yes
C96 . C99 H991 . 114.1 no
C101 . C99 H991 . 123.8 no
C98 . C100 C103 . 119.73(7) yes
C98 . C100 H1001 . 120.1 no
C103 . C100 H1001 . 120.2 no
C99 . C101 C102 . 119.81(6) yes
C99 . C101 H1011 . 115.8 no
C102 . C101 H1011 . 124.3 no
C101 . C102 C104 . 120.13(6) yes
C101 . C102 H1021 . 114.3 no
C104 . C102 H1021 . 125.5 no
C100 . C103 C105 . 120.07(7) yes
C100 . C103 H1031 . 119.9 no
C105 . C103 H1031 . 120.0 no
C102 . C104 C106 . 119.76(6) yes
C102 . C104 H1041 . 115.2 no
C106 . C104 H1041 . 125.0 no
C103 . C105 C107 . 119.74(7) yes
C103 . C105 H1051 . 120.2 no
C107 . C105 H1051 . 120.1 no
C104 . C106 C96 . 121.78(6) yes
C104 . C106 H1061 . 114.0 no
C96 . C106 H1061 . 124.2 no
C105 . C107 C97 . 121.69(7) yes
C105 . C107 H1071 . 119.2 no
C97 . C107 H1071 . 119.1 no
C61 . C110 C114 . 111.96(13) yes
C61 . C110 C115 . 111.21(14) yes
C114 . C110 C115 . 110.43(15) yes
C61 . C110 H1101 . 108.4 no
C114 . C110 H1101 . 107.5 no
C115 . C110 H1101 . 107.1 no
C110 . C114 H1143 . 104.5 no
C110 . C114 H1142 . 109.9 no
H1143 . C114 H1142 . 111.9 no
C110 . C114 H1141 . 108.5 no
H1143 . C114 H1141 . 108.8 no
H1142 . C114 H1141 . 112.8 no
C110 . C115 H1153 . 110.0 no
C110 . C115 H1152 . 108.7 no
H1153 . C115 H1152 . 111.3 no
C110 . C115 H1151 . 104.1 no
H1153 . C115 H1151 . 112.2 no
H1152 . C115 H1151 . 110.1 no
C72 . C116 C118 . 110.34(12) yes
C72 . C116 C120 . 113.09(14) yes
C118 . C116 C120 . 110.23(14) yes
C72 . C116 H1161 . 105.8 no
C118 . C116 H1161 . 109.4 no
C120 . C116 H1161 . 107.8 no
C116 . C118 H1181 . 112.1 no
C116 . C118 H1182 . 109.1 no
H1181 . C118 H1182 . 107.0 no
C116 . C118 H1183 . 111.2 no
H1181 . C118 H1183 . 109.1 no
H1182 . C118 H1183 . 108.3 no
C116 . C120 H1203 . 109.9 no
C116 . C120 H1202 . 109.7 no
H1203 . C120 H1202 . 108.7 no
C116 . C120 H1201 . 109.7 no
H1203 . C120 H1201 . 109.1 no
H1202 . C120 H1201 . 109.8 no
C3 . B12 C13 . 102.90(10) yes
C3 . B12 C83 . 112.07(10) yes
C13 . B12 C83 . 111.24(10) yes
C3 . B12 C34 . 114.45(10) yes
C13 . B12 C34 . 110.34(10) yes
C83 . B12 C34 . 105.95(10) yes
C35 . N36 C59 . 124.56(10) yes
C35 . N36 C37 . 109.49(10) yes
C59 . N36 C37 . 122.89(10) yes
C39 . N38 C40 . 122.77(10) yes
C39 . N38 C37 . 109.37(10) yes
C40 . N38 C37 . 127.18(10) yes
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 C5 . 1.381(4) yes
C1 C7 . 1.379(4) yes
C1 C10 . 1.526(5) yes
C1 C5 . 1.381(4) yes
C1 C7 . 1.379(4) yes
C1 H11 . 0.955 no
C2 C3 . 1.3900(19) yes
C2 C9 . 1.382(2) yes
C2 F1 . 1.3551(16) yes
C3 C4 . 1.3929(18) yes
C3 B12 . 1.6753(18) yes
C4 C6 . 1.385(2) yes
C4 F5 . 1.3441(17) yes
C5 C7 2_765 1.371(4) yes
C5 H51 . 0.941 no
C6 C8 . 1.369(2) yes
C6 F7 . 1.3420(17) yes
C7 H71 . 0.967 no
C8 C9 . 1.375(2) yes
C8 F11 . 1.3444(16) yes
C9 F10 . 1.3419(18) yes
C10 H103 . 0.939 no
C10 H102 . 0.958 no
C10 H101 . 0.955 no
C13 C14 . 1.383(2) yes
C13 C28 . 1.3932(19) yes
C13 B12 . 1.6665(19) yes
C14 C18 . 1.384(2) yes
C14 F16 . 1.3523(18) yes
C18 C22 . 1.375(3) yes
C18 F20 . 1.343(2) yes
C22 C26 . 1.363(3) yes
C22 F24 . 1.342(2) yes
C26 C28 . 1.378(2) yes
C26 F32 . 1.3441(18) yes
C28 F30 . 1.3428(17) yes
C34 C35 . 1.5105(17) yes
C34 B12 . 1.6601(18) yes
C34 H341 . 0.996 no
C34 H342 . 0.999 no
C35 C39 . 1.5396(16) yes
C35 N36 . 1.5194(15) yes
C35 H351 . 0.988 no
C37 N36 . 1.3126(16) yes
C37 N38 . 1.3132(16) yes
C37 H371 . 0.957 no
C39 N38 . 1.4769(15) yes
C39 H391 . 0.987 no
C39 H392 . 1.012 no
C40 C41 . 1.3939(18) yes
C40 C45 . 1.3991(18) yes
C40 N38 . 1.4433(15) yes
C41 C42 . 1.3946(18) yes
C41 C56 . 1.5187(18) yes
C42 C43 . 1.388(2) yes
C42 H421 . 0.996 no
C43 C44 . 1.385(2) yes
C43 C51 . 1.5201(18) yes
C44 C45 . 1.3937(19) yes
C44 H441 . 0.940 no
C45 C46 . 1.518(2) yes
C46 C47 . 1.503(3) yes
C46 C49 . 1.527(3) yes
C46 H461 . 1.014 no
C47 H471 . 1.014 no
C47 H472 . 1.021 no
C47 H473 . 0.973 no
C49 H493 . 1.008 no
C49 H492 . 0.984 no
C49 H491 . 0.969 no
C51 C52 . 1.512(3) yes
C51 C54 . 1.526(3) yes
C51 H511 . 0.995 no
C52 H523 . 1.016 no
C52 H522 . 0.970 no
C52 H521 . 0.990 no
C54 H541 . 0.976 no
C54 H542 . 0.964 no
C54 H543 . 0.972 no
C56 C57 . 1.515(2) yes
C56 C58 . 1.523(2) yes
C56 H561 . 0.979 no
C57 H571 . 0.978 no
C57 H572 . 0.956 no
C57 H573 . 0.957 no
C58 H583 . 0.966 no
C58 H582 . 1.006 no
C58 H581 . 0.970 no
C59 C61 . 1.397(2) yes
C59 C72 . 1.400(2) yes
C59 N36 . 1.4494(15) yes
C61 C67 . 1.395(2) yes
C61 C110 . 1.519(2) yes
C67 C69 . 1.393(3) yes
C67 H671 . 0.956 no
C69 C70 . 1.377(3) yes
C69 C73 . 1.538(2) yes
C69 C70 . 1.377(3) yes
C69 C76 . 1.567(3) yes
C70 C72 . 1.396(2) yes
C70 H701 . 0.941 no
C72 C116 . 1.518(2) yes
C73 C75 . 1.558(4) yes
C73 C77 . 1.521(3) yes
C73 H731 . 0.978 no
C74 C76 . 1.538(4) yes
C74 H743 . 0.954 no
C74 H742 . 0.973 no
C74 H741 . 0.958 no
C75 H753 . 0.973 no
C75 H752 . 0.989 no
C75 H751 . 0.977 no
C76 C78 . 1.555(5) yes
C76 H761 . 0.982 no
C77 H771 . 0.957 no
C77 H772 . 0.973 no
C77 H773 . 0.966 no
C78 H783 . 0.972 no
C78 H782 . 0.965 no
C78 H781 . 0.972 no
C83 C84 . 1.3949(18) yes
C83 C91 . 1.3915(19) yes
C83 B12 . 1.6603(19) yes
C84 C86 . 1.381(2) yes
C84 F85 . 1.3471(17) yes
C86 C88 . 1.373(2) yes
C86 F87 . 1.3429(17) yes
C88 C90 . 1.378(2) yes
C88 F89 . 1.3416(18) yes
C90 C91 . 1.379(2) yes
C90 F93 . 1.3465(18) yes
C91 F92 . 1.3599(15) yes
C94 C97 . 1.470(9) yes
C94 H941 . 0.950 no
C94 H942 . 0.950 no
C94 H943 . 0.950 no
C95 C96 . 1.478(4) yes
C95 H951 . 0.972 no
C95 H952 . 0.969 no
C95 H953 . 0.965 no
C96 C99 . 1.381(3) yes
C96 C106 . 1.390(4) yes
C97 C98 . 1.384(6) yes
C97 C107 . 1.381(6) yes
C98 C100 . 1.385(6) yes
C98 H981 . 0.950 no
C99 C101 . 1.383(4) yes
C99 H991 . 0.925 no
C100 C103 . 1.360(6) yes
C100 H1001 . 0.950 no
C101 C102 . 1.393(4) yes
C101 H1011 . 0.947 no
C102 C104 . 1.340(4) yes
C102 H1021 . 0.930 no
C103 C105 . 1.368(6) yes
C103 H1031 . 0.950 no
C104 C106 . 1.404(3) yes
C104 H1041 . 0.961 no
C105 C107 . 1.385(6) yes
C105 H1051 . 0.950 no
C106 H1061 . 0.942 no
C107 H1071 . 0.950 no
C110 C114 . 1.525(2) yes
C110 C115 . 1.530(2) yes
C110 H1101 . 0.985 no
C114 H1143 . 0.989 no
C114 H1142 . 0.983 no
C114 H1141 . 0.988 no
C115 H1153 . 0.965 no
C115 H1152 . 0.952 no
C115 H1151 . 0.974 no
C116 C118 . 1.531(2) yes
C116 C120 . 1.530(2) yes
C116 H1161 . 1.017 no
C118 H1181 . 0.961 no
C118 H1182 . 0.964 no
C118 H1183 . 0.971 no
C120 H1203 . 0.974 no
C120 H1202 . 0.990 no
C120 H1201 . 0.965 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C35 H351 C91 130.22 0.988 2.568 3.293(6) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 198 41 ' '
