# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_MeQ2OTf_20srv308
_database_code_depnum_ccdc_archive 'CCDC 2149620'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-17
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
4-(3,6-Di-tert-butil-9H-carbazol-9-yl)-1-methylquinolin-1-iumtrifluoromethanesulfonate
_chemical_formula_moiety         'C F3 O3 S, C30 H33 N2'
_chemical_formula_sum            'C31 H33 F3 N2 O3 S'
_chemical_formula_weight         570.65
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1903(8)
_cell_length_b                   11.7941(8)
_cell_length_c                   44.243(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.521(2)
_cell_angle_gamma                90
_cell_volume                     5828.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0947 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.7916.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            74784
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7820
_reflns_number_total             11579
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         11579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0930
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+27.4100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2120
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8917(14)
 0.1083(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C21(H21), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C2A(H2A), C3A(H3A), C5A(H5A), C8A(H8A),
  C10A(H10A), C11A(H11A), C21A(H21A), C22A(H22A), C25A(H25A), C26A(H26A),
 C27A(H27A), C28A(H28A)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C18A(H18D,
 H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
S1 S 0.99310(16) 0.21784(13) 0.46081(4) 0.0358(4) Uani 1 1 d . . . . .
F1 F 0.8614(4) 0.3727(3) 0.43231(9) 0.0592(12) Uani 1 1 d . . . . .
F2 F 0.8448(5) 0.2064(4) 0.41275(9) 0.0733(15) Uani 1 1 d . . . . .
F3 F 0.7616(4) 0.2461(4) 0.45382(10) 0.0596(12) Uani 1 1 d . . . . .
O1 O 0.9660(4) 0.1007(4) 0.46665(10) 0.0458(12) Uani 1 1 d . . . . .
O2 O 0.9939(4) 0.2906(4) 0.48690(10) 0.0452(12) Uani 1 1 d . . . . .
O3 O 1.0879(5) 0.2365(4) 0.44122(11) 0.0571(14) Uani 1 1 d . . . . .
C1S C 0.8608(7) 0.2629(5) 0.43871(14) 0.0417(17) Uani 1 1 d . . . . .
S1A S 0.48780(15) 0.71852(13) 0.46039(3) 0.0335(4) Uani 1 1 d . . . . .
F1A F 0.6080(5) 0.7089(4) 0.41155(9) 0.0755(15) Uani 1 1 d . . . . .
F2A F 0.6065(5) 0.8739(3) 0.43219(10) 0.0622(13) Uani 1 1 d . . . . .
F3A F 0.7154(4) 0.7423(4) 0.45232(10) 0.0597(12) Uani 1 1 d . . . . .
O1A O 0.5040(4) 0.7885(4) 0.48689(9) 0.0421(11) Uani 1 1 d . . . . .
O2A O 0.5149(4) 0.6005(4) 0.46533(10) 0.0435(11) Uani 1 1 d . . . . .
O3A O 0.3822(5) 0.7411(4) 0.44160(11) 0.0575(15) Uani 1 1 d . . . . .
C1SA C 0.6090(7) 0.7626(5) 0.43790(15) 0.0437(17) Uani 1 1 d . . . . .
N1 N 0.8921(4) 0.1343(4) 0.61324(10) 0.0234(10) Uani 1 1 d . . . . .
N2 N 0.7577(4) 0.0217(4) 0.52883(10) 0.0239(10) Uani 1 1 d . . . . .
C1 C 1.0120(4) 0.1176(5) 0.62431(12) 0.0224(11) Uani 1 1 d . . . . .
C2 C 1.1018(5) 0.0506(5) 0.61300(13) 0.0262(12) Uani 1 1 d . . . . .
H2 H 1.089356 0.010946 0.594385 0.031 Uiso 1 1 calc R U . . .
C3 C 1.2091(5) 0.0441(5) 0.62981(13) 0.0282(13) Uani 1 1 d . . . . .
H3 H 1.271817 0.000655 0.622085 0.034 Uiso 1 1 calc R U . . .
C4 C 1.2305(5) 0.0991(4) 0.65805(12) 0.0212(11) Uani 1 1 d . . . . .
C5 C 1.1397(4) 0.1636(4) 0.66864(12) 0.0216(11) Uani 1 1 d . . . . .
H5 H 1.151852 0.202359 0.687406 0.026 Uiso 1 1 calc R U . . .
C6 C 1.0304(5) 0.1727(5) 0.65221(11) 0.0209(11) Uani 1 1 d . . . . .
C7 C 0.9195(4) 0.2290(4) 0.65818(11) 0.0194(11) Uani 1 1 d . . . . .
C8 C 0.8839(5) 0.2969(4) 0.68182(11) 0.0195(11) Uani 1 1 d . . . . .
H8 H 0.938753 0.312323 0.698573 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7694(4) 0.3423(4) 0.68117(11) 0.0194(11) Uani 1 1 d . . . . .
C10 C 0.6927(4) 0.3216(4) 0.65552(12) 0.0216(11) Uani 1 1 d . . . . .
H10 H 0.615519 0.355514 0.654383 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7246(5) 0.2535(5) 0.63167(12) 0.0225(12) Uani 1 1 d . . . . .
H11 H 0.671079 0.241081 0.614489 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8368(5) 0.2047(5) 0.63385(11) 0.0220(11) Uani 1 1 d . . . . .
C13 C 1.3520(5) 0.0847(5) 0.67560(13) 0.0262(12) Uani 1 1 d . . . . .
C14 C 1.3546(5) 0.1388(5) 0.70673(13) 0.0317(14) Uani 1 1 d . . . . .
H14A H 1.288996 0.108385 0.717968 0.048 Uiso 1 1 calc R U . . .
H14B H 1.345365 0.221119 0.704605 0.048 Uiso 1 1 calc R U . . .
H14C H 1.431235 0.121937 0.717746 0.048 Uiso 1 1 calc R U . . .
C15 C 1.4485(5) 0.1404(5) 0.65741(14) 0.0344(14) Uani 1 1 d . . . . .
H15A H 1.430894 0.221404 0.654933 0.052 Uiso 1 1 calc R U . . .
H15B H 1.449271 0.104498 0.637452 0.052 Uiso 1 1 calc R U . . .
H15C H 1.526932 0.130961 0.668226 0.052 Uiso 1 1 calc R U . . .
C16 C 1.3804(5) -0.0430(5) 0.67966(14) 0.0344(14) Uani 1 1 d . . . . .
H16A H 1.455760 -0.052000 0.691913 0.052 Uiso 1 1 calc R U . . .
H16B H 1.387816 -0.077932 0.659771 0.052 Uiso 1 1 calc R U . . .
H16C H 1.315531 -0.079855 0.689875 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7334(5) 0.4112(5) 0.70833(12) 0.0234(12) Uani 1 1 d . . . . .
C18 C 0.7508(5) 0.3404(5) 0.73728(12) 0.0285(13) Uani 1 1 d . . . . .
H18A H 0.701424 0.271806 0.735296 0.043 Uiso 1 1 calc R U . . .
H18B H 0.726793 0.384983 0.754588 0.043 Uiso 1 1 calc R U . . .
H18C H 0.835220 0.318929 0.740490 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8118(5) 0.5181(5) 0.71140(13) 0.0320(14) Uani 1 1 d . . . . .
H19A H 0.896192 0.496004 0.714213 0.048 Uiso 1 1 calc R U . . .
H19B H 0.789329 0.562322 0.728925 0.048 Uiso 1 1 calc R U . . .
H19C H 0.799934 0.564135 0.693020 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6015(5) 0.4477(5) 0.70490(14) 0.0346(14) Uani 1 1 d . . . . .
H20A H 0.588306 0.494209 0.686639 0.052 Uiso 1 1 calc R U . . .
H20B H 0.581643 0.491910 0.722663 0.052 Uiso 1 1 calc R U . . .
H20C H 0.550360 0.380266 0.703196 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8585(5) 0.0800(5) 0.53157(12) 0.0251(12) Uani 1 1 d . . . . .
H21 H 0.900174 0.096696 0.514032 0.030 Uiso 1 1 calc R U . . .
C22 C 0.9048(5) 0.1173(5) 0.55971(12) 0.0249(12) Uani 1 1 d . . . . .
H22 H 0.978409 0.157602 0.561326 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8448(5) 0.0962(4) 0.58489(12) 0.0221(11) Uani 1 1 d . . . . .
C24 C 0.7387(5) 0.0300(4) 0.58268(12) 0.0208(11) Uani 1 1 d . . . . .
C25 C 0.6764(5) -0.0041(5) 0.60801(12) 0.0255(12) Uani 1 1 d . . . . .
H25 H 0.705229 0.017577 0.627809 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5746(5) -0.0683(5) 0.60412(13) 0.0263(12) Uani 1 1 d . . . . .
H26 H 0.533692 -0.091557 0.621257 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5305(5) -0.0999(5) 0.57495(13) 0.0267(12) Uani 1 1 d . . . . .
H27 H 0.457688 -0.141203 0.572510 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5905(5) -0.0722(5) 0.55000(13) 0.0278(13) Uani 1 1 d . . . . .
H28 H 0.562000 -0.097597 0.530491 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6937(5) -0.0065(4) 0.55345(11) 0.0204(11) Uani 1 1 d . . . . .
C30 C 0.7142(6) -0.0155(6) 0.49805(13) 0.0388(16) Uani 1 1 d . . . . .
H30A H 0.713889 -0.098515 0.497144 0.058 Uiso 1 1 calc R U . . .
H30B H 0.767256 0.014433 0.483131 0.058 Uiso 1 1 calc R U . . .
H30C H 0.632824 0.013026 0.493552 0.058 Uiso 1 1 calc R U . . .
N1A N 0.3401(4) 0.3623(4) 0.38792(9) 0.0216(10) Uani 1 1 d . . . . .
N2A N 0.2443(4) 0.4758(4) 0.47230(10) 0.0239(10) Uani 1 1 d . . . . .
C1A C 0.4541(4) 0.3799(5) 0.37748(12) 0.0219(11) Uani 1 1 d . . . . .
C2A C 0.5474(5) 0.4464(5) 0.38966(12) 0.0243(12) Uani 1 1 d . . . . .
H2A H 0.541927 0.484280 0.408471 0.029 Uiso 1 1 calc R U . . .
C3A C 0.6485(5) 0.4554(5) 0.37342(12) 0.0237(12) Uani 1 1 d . . . . .
H3A H 0.713751 0.499460 0.381614 0.028 Uiso 1 1 calc R U . . .
C4A C 0.6592(4) 0.4017(4) 0.34508(11) 0.0191(11) Uani 1 1 d . . . . .
C5A C 0.5645(4) 0.3368(4) 0.33369(11) 0.0178(11) Uani 1 1 d . . . . .
H5A H 0.569470 0.299258 0.314803 0.021 Uiso 1 1 calc R U . . .
C6A C 0.4613(4) 0.3255(4) 0.34962(11) 0.0183(11) Uani 1 1 d . . . . .
C7A C 0.3485(4) 0.2708(4) 0.34295(11) 0.0180(10) Uani 1 1 d . . . . .
C8A C 0.3037(4) 0.2030(4) 0.31865(11) 0.0180(11) Uani 1 1 d . . . . .
H8A H 0.352838 0.186842 0.302424 0.022 Uiso 1 1 calc R U . . .
C9A C 0.1890(4) 0.1597(4) 0.31819(12) 0.0194(11) Uani 1 1 d . . . . .
C10A C 0.1206(5) 0.1786(4) 0.34344(12) 0.0219(11) Uani 1 1 d . . . . .
H10A H 0.043567 0.144878 0.343778 0.026 Uiso 1 1 calc R U . . .
C11A C 0.1624(5) 0.2456(4) 0.36809(12) 0.0228(12) Uani 1 1 d . . . . .
H11A H 0.115367 0.257774 0.384953 0.027 Uiso 1 1 calc R U . . .
C12A C 0.2749(4) 0.2932(4) 0.36681(11) 0.0190(11) Uani 1 1 d . . . . .
C13A C 0.7737(5) 0.4182(4) 0.32847(12) 0.0218(11) Uani 1 1 d . . . . .
C14A C 0.7667(5) 0.3629(5) 0.29723(13) 0.0321(14) Uani 1 1 d . . . . .
H14D H 0.700101 0.395954 0.284788 0.048 Uiso 1 1 calc R U . . .
H14E H 0.753717 0.281158 0.299358 0.048 Uiso 1 1 calc R U . . .
H14F H 0.841803 0.375946 0.287482 0.048 Uiso 1 1 calc R U . . .
C15A C 0.8784(5) 0.3650(5) 0.34708(13) 0.0316(14) Uani 1 1 d . . . . .
H15D H 0.865427 0.283093 0.348724 0.047 Uiso 1 1 calc R U . . .
H15E H 0.884262 0.398650 0.367370 0.047 Uiso 1 1 calc R U . . .
H15F H 0.952830 0.378971 0.337110 0.047 Uiso 1 1 calc R U . . .
C16A C 0.7966(5) 0.5454(5) 0.32412(14) 0.0300(13) Uani 1 1 d . . . . .
H16D H 0.871214 0.555772 0.313951 0.045 Uiso 1 1 calc R U . . .
H16E H 0.803289 0.582910 0.343912 0.045 Uiso 1 1 calc R U . . .
H16F H 0.729968 0.578563 0.311717 0.045 Uiso 1 1 calc R U . . .
C17A C 0.1407(5) 0.0903(5) 0.29069(12) 0.0257(12) Uani 1 1 d . . . . .
C18A C 0.1465(6) 0.1615(5) 0.26201(13) 0.0343(14) Uani 1 1 d . . . . .
H18D H 0.096399 0.229136 0.263643 0.051 Uiso 1 1 calc R U . . .
H18E H 0.117222 0.116633 0.244439 0.051 Uiso 1 1 calc R U . . .
H18F H 0.229467 0.184459 0.259543 0.051 Uiso 1 1 calc R U . . .
C19A C 0.2198(6) -0.0169(5) 0.28808(14) 0.0368(15) Uani 1 1 d . . . . .
H19D H 0.302630 0.005957 0.285342 0.055 Uiso 1 1 calc R U . . .
H19E H 0.189809 -0.062162 0.270650 0.055 Uiso 1 1 calc R U . . .
H19F H 0.216874 -0.062166 0.306591 0.055 Uiso 1 1 calc R U . . .
C20A C 0.0125(5) 0.0531(5) 0.29340(14) 0.0359(15) Uani 1 1 d . . . . .
H20D H 0.006582 0.009343 0.312069 0.054 Uiso 1 1 calc R U . . .
H20E H -0.012912 0.005918 0.275943 0.054 Uiso 1 1 calc R U . . .
H20F H -0.039213 0.120058 0.293932 0.054 Uiso 1 1 calc R U . . .
C21A C 0.3421(5) 0.4158(5) 0.46956(12) 0.0252(12) Uani 1 1 d . . . . .
H21A H 0.391509 0.398180 0.487158 0.030 Uiso 1 1 calc R U . . .
C22A C 0.3750(5) 0.3773(5) 0.44146(12) 0.0235(12) Uani 1 1 d . . . . .
H22A H 0.446724 0.335054 0.440030 0.028 Uiso 1 1 calc R U . . .
C23A C 0.3044(5) 0.4002(4) 0.41615(11) 0.0197(11) Uani 1 1 d . . . . .
C24A C 0.2004(5) 0.4680(4) 0.41828(12) 0.0212(11) Uani 1 1 d . . . . .
C25A C 0.1286(4) 0.5057(4) 0.39270(12) 0.0209(11) Uani 1 1 d . . . . .
H25A H 0.149166 0.484906 0.372942 0.025 Uiso 1 1 calc R U . . .
C26A C 0.0305(5) 0.5715(4) 0.39623(13) 0.0266(12) Uani 1 1 d . . . . .
H26A H -0.017061 0.596076 0.378937 0.032 Uiso 1 1 calc R U . . .
C27A C -0.0008(5) 0.6032(5) 0.42521(13) 0.0273(13) Uani 1 1 d . . . . .
H27A H -0.071092 0.646897 0.427331 0.033 Uiso 1 1 calc R U . . .
C28A C 0.0681(5) 0.5723(4) 0.45062(13) 0.0263(12) Uani 1 1 d . . . . .
H28A H 0.047532 0.596217 0.470133 0.032 Uiso 1 1 calc R U . . .
C29A C 0.1700(4) 0.5045(4) 0.44716(12) 0.0198(11) Uani 1 1 d . . . . .
C30A C 0.2158(6) 0.5146(6) 0.50268(13) 0.0390(16) Uani 1 1 d . . . . .
H30D H 0.213486 0.597623 0.503055 0.058 Uiso 1 1 calc R U . . .
H30E H 0.277395 0.487447 0.517667 0.058 Uiso 1 1 calc R U . . .
H30F H 0.137666 0.484459 0.507532 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.441(5) . ?
S1 O2 1.438(4) . ?
S1 O3 1.427(5) . ?
S1 C1S 1.804(7) . ?
F1 C1S 1.326(7) . ?
F2 C1S 1.330(7) . ?
F3 C1S 1.345(8) . ?
S1A O1A 1.436(4) . ?
S1A O2A 1.438(4) . ?
S1A O3A 1.428(5) . ?
S1A C1SA 1.807(8) . ?
F1A C1SA 1.326(7) . ?
F2A C1SA 1.337(7) . ?
F3A C1SA 1.337(8) . ?
N1 C1 1.414(6) . ?
N1 C12 1.404(6) . ?
N1 C23 1.405(6) . ?
N2 C21 1.320(7) . ?
N2 C29 1.381(7) . ?
N2 C30 1.484(7) . ?
C1 C2 1.395(7) . ?
C1 C6 1.399(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(8) . ?
C4 C5 1.375(7) . ?
C4 C13 1.533(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 C7 1.446(7) . ?
C7 C8 1.395(7) . ?
C7 C12 1.405(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C9 C10 1.402(7) . ?
C9 C17 1.525(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(7) . ?
C13 C14 1.517(8) . ?
C13 C15 1.533(8) . ?
C13 C16 1.547(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 1.532(7) . ?
C17 C19 1.537(8) . ?
C17 C20 1.536(7) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.358(7) . ?
C23 C24 1.420(7) . ?
C24 C25 1.414(7) . ?
C24 C29 1.425(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1A C1A 1.398(6) . ?
N1A C12A 1.409(6) . ?
N1A C23A 1.408(6) . ?
N2A C21A 1.315(7) . ?
N2A C29A 1.390(7) . ?
N2A C30A 1.473(7) . ?
C1A C2A 1.388(7) . ?
C1A C6A 1.396(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.381(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.416(7) . ?
C4A C5A 1.378(7) . ?
C4A C13A 1.529(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.396(7) . ?
C6A C7A 1.432(7) . ?
C7A C8A 1.408(7) . ?
C7A C12A 1.402(7) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.380(7) . ?
C9A C10A 1.410(7) . ?
C9A C17A 1.537(7) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.404(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.383(7) . ?
C13A C14A 1.526(8) . ?
C13A C15A 1.525(7) . ?
C13A C16A 1.535(7) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C18A 1.526(8) . ?
C17A C19A 1.551(8) . ?
C17A C20A 1.512(8) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.394(7) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.358(7) . ?
C23A C24A 1.419(7) . ?
C24A C25A 1.419(7) . ?
C24A C29A 1.409(7) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.361(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.400(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.373(8) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.408(7) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

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
_geom_angle_publ_flag
O1 S1 C1S 101.8(3) . . ?
O2 S1 O1 114.8(3) . . ?
O2 S1 C1S 102.9(3) . . ?
O3 S1 O1 115.4(3) . . ?
O3 S1 O2 115.3(3) . . ?
O3 S1 C1S 104.0(3) . . ?
F1 C1S S1 112.9(5) . . ?
F1 C1S F2 107.9(5) . . ?
F1 C1S F3 105.4(6) . . ?
F2 C1S S1 112.5(5) . . ?
F2 C1S F3 106.5(6) . . ?
F3 C1S S1 111.2(4) . . ?
O1A S1A O2A 114.7(3) . . ?
O1A S1A C1SA 102.9(3) . . ?
O2A S1A C1SA 101.7(3) . . ?
O3A S1A O1A 115.2(3) . . ?
O3A S1A O2A 115.4(3) . . ?
O3A S1A C1SA 104.4(3) . . ?
F1A C1SA S1A 112.4(5) . . ?
F1A C1SA F2A 107.7(5) . . ?
F1A C1SA F3A 107.1(6) . . ?
F2A C1SA S1A 112.3(5) . . ?
F2A C1SA F3A 105.9(6) . . ?
F3A C1SA S1A 111.3(5) . . ?
C12 N1 C1 107.7(4) . . ?
C12 N1 C23 127.8(4) . . ?
C23 N1 C1 124.2(4) . . ?
C21 N2 C29 122.3(5) . . ?
C21 N2 C30 118.0(5) . . ?
C29 N2 C30 119.7(5) . . ?
C2 C1 N1 130.1(5) . . ?
C2 C1 C6 120.6(5) . . ?
C6 C1 N1 109.0(4) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(5) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C13 119.6(5) . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 C13 122.7(5) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 107.1(4) . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 132.7(5) . . ?
C8 C7 C6 133.5(5) . . ?
C8 C7 C12 119.1(5) . . ?
C12 C7 C6 107.4(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 117.9(5) . . ?
C8 C9 C17 118.5(5) . . ?
C10 C9 C17 123.5(5) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.8(5) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(5) . . ?
C12 C11 H11 121.2 . . ?
N1 C12 C7 108.8(4) . . ?
C11 C12 N1 129.5(5) . . ?
C11 C12 C7 121.5(5) . . ?
C4 C13 C16 109.6(5) . . ?
C14 C13 C4 112.3(4) . . ?
C14 C13 C15 108.8(5) . . ?
C14 C13 C16 108.2(5) . . ?
C15 C13 C4 108.5(5) . . ?
C15 C13 C16 109.4(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C18 110.0(4) . . ?
C9 C17 C19 109.3(4) . . ?
C9 C17 C20 111.7(5) . . ?
C18 C17 C19 109.3(5) . . ?
C18 C17 C20 107.9(5) . . ?
C20 C17 C19 108.6(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21 119.5 . . ?
N2 C21 C22 121.1(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
N1 C23 C24 120.3(5) . . ?
C22 C23 N1 119.7(5) . . ?
C22 C23 C24 119.8(5) . . ?
C23 C24 C29 118.4(5) . . ?
C25 C24 C23 123.6(5) . . ?
C25 C24 C29 118.0(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.3(5) . . ?
C29 C28 H28 120.3 . . ?
N2 C29 C24 118.1(5) . . ?
N2 C29 C28 121.0(5) . . ?
C28 C29 C24 120.8(5) . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1A N1A C12A 108.2(4) . . ?
C1A N1A C23A 124.1(4) . . ?
C23A N1A C12A 127.4(4) . . ?
C21A N2A C29A 121.2(5) . . ?
C21A N2A C30A 118.6(5) . . ?
C29A N2A C30A 120.1(5) . . ?
C2A C1A N1A 129.4(5) . . ?
C2A C1A C6A 121.3(5) . . ?
C6A C1A N1A 109.1(4) . . ?
C1A C2A H2A 121.2 . . ?
C3A C2A C1A 117.5(5) . . ?
C3A C2A H2A 121.2 . . ?
C2A C3A H3A 118.6 . . ?
C2A C3A C4A 122.9(5) . . ?
C4A C3A H3A 118.6 . . ?
C3A C4A C13A 119.1(4) . . ?
C5A C4A C3A 117.9(5) . . ?
C5A C4A C13A 123.0(5) . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.7(5) . . ?
C6A C5A H5A 119.7 . . ?
C1A C6A C7A 106.9(4) . . ?
C5A C6A C1A 119.8(5) . . ?
C5A C6A C7A 133.3(5) . . ?
C8A C7A C6A 132.9(5) . . ?
C12A C7A C6A 108.1(4) . . ?
C12A C7A C8A 119.0(5) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A C7A 120.6(5) . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C10A 118.6(5) . . ?
C8A C9A C17A 119.3(5) . . ?
C10A C9A C17A 122.0(5) . . ?
C9A C10A H10A 118.9 . . ?
C11A C10A C9A 122.2(5) . . ?
C11A C10A H10A 118.9 . . ?
C10A C11A H11A 121.4 . . ?
C12A C11A C10A 117.2(5) . . ?
C12A C11A H11A 121.4 . . ?
C7A C12A N1A 107.7(4) . . ?
C11A C12A N1A 130.0(5) . . ?
C11A C12A C7A 122.1(5) . . ?
C4A C13A C16A 109.6(4) . . ?
C14A C13A C4A 112.5(4) . . ?
C14A C13A C16A 107.7(5) . . ?
C15A C13A C4A 109.1(4) . . ?
C15A C13A C14A 107.9(5) . . ?
C15A C13A C16A 110.0(5) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C9A C17A C19A 108.6(4) . . ?
C18A C17A C9A 109.5(4) . . ?
C18A C17A C19A 109.5(5) . . ?
C20A C17A C9A 112.4(5) . . ?
C20A C17A C18A 108.3(5) . . ?
C20A C17A C19A 108.5(5) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2A C21A H21A 119.2 . . ?
N2A C21A C22A 121.6(5) . . ?
C22A C21A H21A 119.2 . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A C21A 119.9(5) . . ?
C23A C22A H22A 120.1 . . ?
N1A C23A C24A 121.1(5) . . ?
C22A C23A N1A 119.1(5) . . ?
C22A C23A C24A 119.7(5) . . ?
C25A C24A C23A 123.4(5) . . ?
C29A C24A C23A 118.5(5) . . ?
C29A C24A C25A 118.1(5) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A C24A 120.6(5) . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A H26A 119.8 . . ?
C25A C26A C27A 120.4(5) . . ?
C27A C26A H26A 119.8 . . ?
C26A C27A H27A 119.3 . . ?
C28A C27A C26A 121.3(5) . . ?
C28A C27A H27A 119.3 . . ?
C27A C28A H28A 120.7 . . ?
C27A C28A C29A 118.6(5) . . ?
C29A C28A H28A 120.7 . . ?
N2A C29A C24A 119.0(5) . . ?
N2A C29A C28A 120.0(5) . . ?
C28A C29A C24A 120.9(5) . . ?
N2A C30A H30D 109.5 . . ?
N2A C30A H30E 109.5 . . ?
N2A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C1S F1 175.4(5) . . . . ?
O1 S1 C1S F2 -62.2(5) . . . . ?
O1 S1 C1S F3 57.3(5) . . . . ?
O2 S1 C1S F1 56.3(6) . . . . ?
O2 S1 C1S F2 178.6(5) . . . . ?
O2 S1 C1S F3 -61.9(5) . . . . ?
O3 S1 C1S F1 -64.3(5) . . . . ?
O3 S1 C1S F2 58.1(5) . . . . ?
O3 S1 C1S F3 177.5(4) . . . . ?
O1A S1A C1SA F1A -178.3(5) . . . . ?
O1A S1A C1SA F2A -56.8(6) . . . . ?
O1A S1A C1SA F3A 61.7(5) . . . . ?
O2A S1A C1SA F1A 62.7(5) . . . . ?
O2A S1A C1SA F2A -175.8(5) . . . . ?
O2A S1A C1SA F3A -57.4(5) . . . . ?
O3A S1A C1SA F1A -57.6(6) . . . . ?
O3A S1A C1SA F2A 63.9(6) . . . . ?
O3A S1A C1SA F3A -177.7(4) . . . . ?
C3 C4 C13 C15 65.9(6) . . . . ?
C3 C4 C13 C16 -53.6(7) . . . . ?
C5 C4 C13 C14 5.9(8) . . . . ?
C5 C4 C13 C15 -114.4(6) . . . . ?
C5 C4 C13 C16 126.2(6) . . . . ?
C8 C9 C17 C18 -56.1(6) . . . . ?
C8 C9 C17 C19 63.9(6) . . . . ?
C8 C9 C17 C20 -175.9(5) . . . . ?
C10 C9 C17 C18 123.5(6) . . . . ?
C10 C9 C17 C19 -116.4(6) . . . . ?
C10 C9 C17 C20 3.8(7) . . . . ?
C14 C13 C4 C3 -173.8(5) . . . . ?
C22 C23 N1 C1 -48.6(8) . . . . ?
C22 C23 N1 C12 123.6(6) . . . . ?
C24 C23 N1 C1 127.6(6) . . . . ?
C24 C23 N1 C12 -60.2(8) . . . . ?
C3A C4A C13A C15A 64.9(6) . . . . ?
C5A C4A C13A C14A 4.5(7) . . . . ?
C5A C4A C13A C15A -115.3(6) . . . . ?
C5A C4A C13A C16A 124.3(5) . . . . ?
C8A C9A C17A C18A -57.5(6) . . . . ?
C8A C9A C17A C19A 62.0(6) . . . . ?
C8A C9A C17A C20A -177.9(5) . . . . ?
C10A C9A C17A C18A 124.0(6) . . . . ?
C10A C9A C17A C19A -116.5(6) . . . . ?
C10A C9A C17A C20A 3.6(7) . . . . ?
C14A C13A C4A C3A -175.3(5) . . . . ?
C16A C13A C4A C3A -55.5(6) . . . . ?
C22A C23A N1A C1A -49.8(7) . . . . ?
C22A C23A N1A C12A 124.0(6) . . . . ?
C24A C23A N1A C1A 126.0(6) . . . . ?
C24A C23A N1A C12A -60.3(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8917(14)
2 0.1083(14)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Q2_20srv287
_database_code_depnum_ccdc_archive 'CCDC 2149622'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
;
3,6-Di-tert-butyl-9-(quinolin-4-yl)-9H-carbazole
;

_chemical_formula_moiety         'C29 H30 N2'
_chemical_formula_sum            'C29 H30 N2'
_chemical_formula_weight         406.55
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.6945(2)
_cell_length_b                   10.5970(4)
_cell_length_c                   18.3344(7)
_cell_angle_alpha                88.680(2)
_cell_angle_beta                 86.036(2)
_cell_angle_gamma                89.722(2)
_cell_volume                     1103.44(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9172.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23352
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III MM CPAD'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5246
_reflns_number_total             6384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.125
_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)+(0.0500P)²+0.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 1.2143(2) -0.01785(11) 0.70740(6) 0.0143(2) Uani 1 1 d . . . . .
N2 N 1.6906(2) -0.12068(12) 0.53031(7) 0.0178(3) Uani 1 1 d . . . . .
C1 C 1.0848(2) 0.09454(13) 0.70736(7) 0.0125(2) Uani 1 1 d . . . . .
C2 C 1.0830(2) 0.19057(13) 0.65446(7) 0.0140(3) Uani 1 1 d . . . . .
C3 C 0.9347(2) 0.29245(13) 0.66898(7) 0.0140(3) Uani 1 1 d . . . . .
C4 C 0.7862(2) 0.30111(12) 0.73354(7) 0.0121(2) Uani 1 1 d . . . . .
C5 C 0.7851(2) 0.20127(13) 0.78417(7) 0.0127(3) Uani 1 1 d . . . . .
C6 C 0.9351(2) 0.09797(12) 0.77169(7) 0.0120(2) Uani 1 1 d . . . . .
C7 C 0.9758(2) -0.01758(13) 0.81269(7) 0.0127(2) Uani 1 1 d . . . . .
C8 C 0.8803(2) -0.06632(13) 0.87980(7) 0.0135(3) Uani 1 1 d . . . . .
C9 C 0.9599(2) -0.18098(13) 0.90709(7) 0.0131(2) Uani 1 1 d . . . . .
C10 C 1.1392(3) -0.24493(13) 0.86530(8) 0.0155(3) Uani 1 1 d . . . . .
C11 C 1.2357(3) -0.19972(13) 0.79853(8) 0.0163(3) Uani 1 1 d . . . . .
C12 C 1.1505(2) -0.08560(13) 0.77192(7) 0.0136(3) Uani 1 1 d . . . . .
C13 C 0.6428(2) 0.42199(13) 0.74791(7) 0.0133(3) Uani 1 1 d . . . . .
C14 C 0.4579(3) 0.40480(15) 0.81205(9) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.8139(3) 0.52629(14) 0.76635(9) 0.0192(3) Uani 1 1 d . . . . .
C16 C 0.5143(3) 0.46371(15) 0.68049(8) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.8577(2) -0.24001(13) 0.97952(7) 0.0139(3) Uani 1 1 d . . . . .
C18 C 0.6807(3) -0.15181(15) 1.01939(9) 0.0207(3) Uani 1 1 d . . . . .
C19 C 1.0535(3) -0.26832(15) 1.03087(8) 0.0198(3) Uani 1 1 d . . . . .
C20 C 0.7332(3) -0.36393(15) 0.96419(9) 0.0216(3) Uani 1 1 d . . . . .
C21 C 1.7188(3) -0.01896(14) 0.56827(8) 0.0170(3) Uani 1 1 d . . . . .
C22 C 1.5676(2) 0.01789(14) 0.62852(8) 0.0154(3) Uani 1 1 d . . . . .
C23 C 1.3760(2) -0.05496(13) 0.64927(7) 0.0129(3) Uani 1 1 d . . . . .
C24 C 1.3321(2) -0.16463(13) 0.60923(7) 0.0133(3) Uani 1 1 d . . . . .
C25 C 1.1293(3) -0.24117(13) 0.62248(8) 0.0165(3) Uani 1 1 d . . . . .
C26 C 1.0973(3) -0.34359(14) 0.58039(8) 0.0200(3) Uani 1 1 d . . . . .
C27 C 1.2663(3) -0.37559(15) 0.52410(8) 0.0225(3) Uani 1 1 d . . . . .
C28 C 1.4617(3) -0.30300(14) 0.50928(8) 0.0206(3) Uani 1 1 d . . . . .
C29 C 1.4984(3) -0.19454(13) 0.55050(7) 0.0152(3) Uani 1 1 d . . . . .
H2 H 1.175(3) 0.1860(17) 0.6098(10) 0.020(5) Uiso 1 1 d . . . . .
H3 H 0.934(3) 0.3604(16) 0.6310(9) 0.012(4) Uiso 1 1 d . . . . .
H5 H 0.684(3) 0.2020(16) 0.8291(10) 0.016(4) Uiso 1 1 d . . . . .
H8 H 0.756(3) -0.0215(16) 0.9063(9) 0.014(4) Uiso 1 1 d . . . . .
H10 H 1.196(3) -0.3242(17) 0.8831(10) 0.018(4) Uiso 1 1 d . . . . .
H11 H 1.355(3) -0.2487(18) 0.7717(10) 0.024(5) Uiso 1 1 d . . . . .
H14A H 0.347(4) 0.3346(19) 0.8020(11) 0.029(5) Uiso 1 1 d . . . . .
H14B H 0.525(4) 0.3873(19) 0.8591(11) 0.030(5) Uiso 1 1 d . . . . .
H14C H 0.367(3) 0.4840(18) 0.8171(10) 0.025(5) Uiso 1 1 d . . . . .
H15A H 0.730(3) 0.6071(18) 0.7748(10) 0.025(5) Uiso 1 1 d . . . . .
H15B H 0.935(4) 0.5408(18) 0.7250(11) 0.028(5) Uiso 1 1 d . . . . .
H15C H 0.892(3) 0.5008(18) 0.8105(11) 0.024(5) Uiso 1 1 d . . . . .
H16A H 0.404(3) 0.3983(18) 0.6677(10) 0.021(5) Uiso 1 1 d . . . . .
H16B H 0.629(4) 0.4808(19) 0.6366(11) 0.029(5) Uiso 1 1 d . . . . .
H16C H 0.422(3) 0.5444(18) 0.6903(10) 0.024(5) Uiso 1 1 d . . . . .
H18A H 0.542(4) -0.1338(19) 0.9914(11) 0.032(5) Uiso 1 1 d . . . . .
H18B H 0.752(4) -0.0676(19) 1.0324(11) 0.030(5) Uiso 1 1 d . . . . .
H18C H 0.618(3) -0.1937(18) 1.0650(11) 0.027(5) Uiso 1 1 d . . . . .
H19A H 1.134(4) -0.189(2) 1.0429(11) 0.032(5) Uiso 1 1 d . . . . .
H19B H 0.985(4) -0.3069(19) 1.0776(11) 0.030(5) Uiso 1 1 d . . . . .
H19C H 1.175(4) -0.3279(19) 1.0086(11) 0.029(5) Uiso 1 1 d . . . . .
H20A H 0.842(4) -0.4273(19) 0.9414(11) 0.029(5) Uiso 1 1 d . . . . .
H20B H 0.661(4) -0.4020(19) 1.0095(11) 0.028(5) Uiso 1 1 d . . . . .
H20C H 0.606(4) -0.348(2) 0.9310(12) 0.036(6) Uiso 1 1 d . . . . .
H21 H 1.853(3) 0.0347(18) 0.5519(11) 0.026(5) Uiso 1 1 d . . . . .
H22 H 1.600(3) 0.0918(18) 0.6548(11) 0.025(5) Uiso 1 1 d . . . . .
H25 H 1.013(3) -0.2197(16) 0.6605(9) 0.013(4) Uiso 1 1 d . . . . .
H26 H 0.956(4) -0.3925(18) 0.5887(11) 0.027(5) Uiso 1 1 d . . . . .
H27 H 1.242(4) -0.452(2) 0.4940(11) 0.032(5) Uiso 1 1 d . . . . .
H28 H 1.581(4) -0.3218(18) 0.4701(11) 0.027(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3978(17) . ?
N1 C12 1.3967(17) . ?
N1 C23 1.4207(17) . ?
N2 C21 1.3129(19) . ?
N2 C29 1.3737(19) . ?
C1 C2 1.3900(19) . ?
C1 C6 1.4078(18) . ?
C2 C3 1.3865(19) . ?
C2 H2 0.943(19) . ?
C3 C4 1.4109(18) . ?
C3 H3 0.990(17) . ?
C4 C5 1.3911(18) . ?
C4 C13 1.5339(18) . ?
C5 C6 1.3983(18) . ?
C5 H5 0.973(17) . ?
C6 C7 1.4482(18) . ?
C7 C8 1.3989(19) . ?
C7 C12 1.4083(18) . ?
C8 C9 1.3893(19) . ?
C8 H8 0.962(17) . ?
C9 C10 1.4134(19) . ?
C9 C17 1.5334(19) . ?
C10 C11 1.383(2) . ?
C10 H10 0.958(18) . ?
C11 C12 1.3914(19) . ?
C11 H11 0.965(19) . ?
C13 C14 1.531(2) . ?
C13 C15 1.536(2) . ?
C13 C16 1.534(2) . ?
C14 H14A 1.01(2) . ?
C14 H14B 0.98(2) . ?
C14 H14C 0.987(19) . ?
C15 H15A 0.989(19) . ?
C15 H15B 1.00(2) . ?
C15 H15C 0.98(2) . ?
C16 H16A 0.979(19) . ?
C16 H16B 1.01(2) . ?
C16 H16C 1.014(19) . ?
C17 C18 1.531(2) . ?
C17 C19 1.532(2) . ?
C17 C20 1.536(2) . ?
C18 H18A 0.99(2) . ?
C18 H18B 1.02(2) . ?
C18 H18C 0.98(2) . ?
C19 H19A 0.99(2) . ?
C19 H19B 1.00(2) . ?
C19 H19C 1.01(2) . ?
C20 H20A 0.99(2) . ?
C20 H20B 0.98(2) . ?
C20 H20C 0.99(2) . ?
C21 C22 1.4138(19) . ?
C21 H21 0.98(2) . ?
C22 C23 1.3671(19) . ?
C22 H22 0.95(2) . ?
C23 C24 1.4211(19) . ?
C24 C25 1.418(2) . ?
C24 C29 1.4241(18) . ?
C25 C26 1.366(2) . ?
C25 H25 0.958(17) . ?
C26 C27 1.408(2) . ?
C26 H26 0.96(2) . ?
C27 C28 1.364(2) . ?
C27 H27 1.00(2) . ?
C28 C29 1.414(2) . ?
C28 H28 0.98(2) . ?

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
_geom_angle_publ_flag
C1 N1 C23 124.15(11) . . ?
C12 N1 C1 108.37(11) . . ?
C12 N1 C23 127.45(11) . . ?
C21 N2 C29 117.05(12) . . ?
N1 C1 C6 108.92(11) . . ?
C2 C1 N1 129.64(12) . . ?
C2 C1 C6 121.39(12) . . ?
C1 C2 H2 121.7(11) . . ?
C3 C2 C1 117.29(12) . . ?
C3 C2 H2 121.0(11) . . ?
C2 C3 C4 123.12(12) . . ?
C2 C3 H3 116.8(10) . . ?
C4 C3 H3 120.1(10) . . ?
C3 C4 C13 119.56(12) . . ?
C5 C4 C3 118.26(12) . . ?
C5 C4 C13 122.08(12) . . ?
C4 C5 C6 120.03(12) . . ?
C4 C5 H5 121.4(10) . . ?
C6 C5 H5 118.6(10) . . ?
C1 C6 C7 106.87(11) . . ?
C5 C6 C1 119.85(12) . . ?
C5 C6 C7 133.28(12) . . ?
C8 C7 C6 133.01(12) . . ?
C8 C7 C12 120.10(12) . . ?
C12 C7 C6 106.89(11) . . ?
C7 C8 H8 119.8(10) . . ?
C9 C8 C7 120.22(12) . . ?
C9 C8 H8 120.0(10) . . ?
C8 C9 C10 117.94(12) . . ?
C8 C9 C17 122.35(12) . . ?
C10 C9 C17 119.71(12) . . ?
C9 C10 H10 119.3(11) . . ?
C11 C10 C9 123.20(13) . . ?
C11 C10 H10 117.5(11) . . ?
C10 C11 C12 117.72(13) . . ?
C10 C11 H11 119.6(11) . . ?
C12 C11 H11 122.7(11) . . ?
N1 C12 C7 108.92(12) . . ?
C11 C12 N1 130.26(12) . . ?
C11 C12 C7 120.80(12) . . ?
C4 C13 C15 107.96(11) . . ?
C4 C13 C16 111.28(11) . . ?
C14 C13 C4 111.96(11) . . ?
C14 C13 C15 108.66(12) . . ?
C14 C13 C16 107.79(12) . . ?
C16 C13 C15 109.13(12) . . ?
C13 C14 H14A 110.2(11) . . ?
C13 C14 H14B 113.8(12) . . ?
C13 C14 H14C 108.1(11) . . ?
H14A C14 H14B 108.9(16) . . ?
H14A C14 H14C 108.6(16) . . ?
H14B C14 H14C 107.1(16) . . ?
C13 C15 H15A 110.9(12) . . ?
C13 C15 H15B 110.5(11) . . ?
C13 C15 H15C 109.0(11) . . ?
H15A C15 H15B 107.4(16) . . ?
H15A C15 H15C 109.5(16) . . ?
H15B C15 H15C 109.4(16) . . ?
C13 C16 H16A 110.5(11) . . ?
C13 C16 H16B 111.5(12) . . ?
C13 C16 H16C 110.6(11) . . ?
H16A C16 H16B 108.3(15) . . ?
H16A C16 H16C 108.5(15) . . ?
H16B C16 H16C 107.4(15) . . ?
C9 C17 C20 109.26(12) . . ?
C18 C17 C9 111.73(11) . . ?
C18 C17 C19 107.45(12) . . ?
C18 C17 C20 108.83(12) . . ?
C19 C17 C9 110.64(12) . . ?
C19 C17 C20 108.88(12) . . ?
C17 C18 H18A 112.7(12) . . ?
C17 C18 H18B 113.2(11) . . ?
C17 C18 H18C 108.9(12) . . ?
H18A C18 H18B 108.2(16) . . ?
H18A C18 H18C 105.3(16) . . ?
H18B C18 H18C 108.1(16) . . ?
C17 C19 H19A 110.6(12) . . ?
C17 C19 H19B 109.7(12) . . ?
C17 C19 H19C 111.8(12) . . ?
H19A C19 H19B 107.7(16) . . ?
H19A C19 H19C 108.3(17) . . ?
H19B C19 H19C 108.6(16) . . ?
C17 C20 H20A 112.4(12) . . ?
C17 C20 H20B 110.9(12) . . ?
C17 C20 H20C 110.3(12) . . ?
H20A C20 H20B 107.5(16) . . ?
H20A C20 H20C 108.2(17) . . ?
H20B C20 H20C 107.4(17) . . ?
N2 C21 C22 124.51(13) . . ?
N2 C21 H21 116.1(11) . . ?
C22 C21 H21 119.4(11) . . ?
C21 C22 H22 120.4(12) . . ?
C23 C22 C21 119.01(13) . . ?
C23 C22 H22 120.5(12) . . ?
N1 C23 C24 120.07(12) . . ?
C22 C23 N1 120.58(12) . . ?
C22 C23 C24 119.24(12) . . ?
C23 C24 C29 117.11(12) . . ?
C25 C24 C23 123.82(12) . . ?
C25 C24 C29 119.01(13) . . ?
C24 C25 H25 119.7(10) . . ?
C26 C25 C24 120.28(14) . . ?
C26 C25 H25 120.1(10) . . ?
C25 C26 C27 120.56(14) . . ?
C25 C26 H26 119.3(12) . . ?
C27 C26 H26 120.1(12) . . ?
C26 C27 H27 119.8(12) . . ?
C28 C27 C26 120.63(14) . . ?
C28 C27 H27 119.6(12) . . ?
C27 C28 C29 120.48(14) . . ?
C27 C28 H28 122.7(12) . . ?
C29 C28 H28 116.8(12) . . ?
N2 C29 C24 123.03(13) . . ?
N2 C29 C28 117.96(13) . . ?
C28 C29 C24 118.98(13) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C13 C14 168.82(13) . . . . ?
C3 C4 C13 C15 -71.62(15) . . . . ?
C3 C4 C13 C16 48.11(17) . . . . ?
C5 C4 C13 C14 -14.80(19) . . . . ?
C5 C4 C13 C15 104.76(15) . . . . ?
C5 C4 C13 C16 -135.51(14) . . . . ?
C8 C9 C17 C18 -5.54(19) . . . . ?
C8 C9 C17 C19 -125.22(15) . . . . ?
C8 C9 C17 C20 114.93(15) . . . . ?
C10 C9 C17 C18 175.41(13) . . . . ?
C10 C9 C17 C19 55.74(17) . . . . ?
C10 C9 C17 C20 -64.11(17) . . . . ?
C22 C23 N1 C1 60.37(19) . . . . ?
C22 C23 N1 C12 -121.88(16) . . . . ?
C24 C23 N1 C1 -115.87(15) . . . . ?
C24 C23 N1 C12 61.88(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MeQ1BF4_20srv280
_database_code_depnum_ccdc_archive 'CCDC 2149624'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
;
3-(3,6-Di-tert-butil-9H-carbazol-9-yl)-1-methylquinolin-1-ium
tetrafluoroborate acetonitrile monosolvate
;
_chemical_formula_moiety         'C30 H33 N2, B F4, C2 H3 N'
_chemical_formula_sum            'C32 H36 B F4 N3'
_chemical_formula_weight         549.45
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3556(11)
_cell_length_b                   11.8909(6)
_cell_length_c                   10.7807(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.600(2)
_cell_angle_gamma                90
_cell_volume                     2816.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1751 before and 0.0800 after correction.
The Ratio of minimum to maximum transmission is 0.4645.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30314
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III MM CPAD'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3797
_reflns_number_total             5291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+6.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-B1 \\sim F3-B1 \\sim F4-B1 \\sim F3A-B1 \\sim F2-B1 \\sim F2A-B1
 with sigma of 0.005
3. Others
 Fixed Sof: F2(0.8) F2A(0.2) F3(0.8) F3A(0.2) F4(0.8) F4A(0.2)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C21(H21), C23(H23),
 C25(H25), C26(H26), C27(H27), C28(H28)
4.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.23204(11) 0.6388(2) 0.1676(2) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.38328(11) 0.7267(2) 0.3205(2) 0.0196(6) Uani 1 1 d . . . . .
C1 C 0.22566(14) 0.5225(2) 0.1799(3) 0.0173(6) Uani 1 1 d . . . . .
C2 C 0.25962(14) 0.4475(3) 0.2635(3) 0.0203(7) Uani 1 1 d . . . . .
H2 H 0.290651 0.472917 0.329938 0.024 Uiso 1 1 calc R U . . .
C3 C 0.24634(14) 0.3348(3) 0.2459(3) 0.0200(7) Uani 1 1 d . . . . .
H3 H 0.269547 0.282182 0.301249 0.024 Uiso 1 1 calc R U . . .
C4 C 0.20015(14) 0.2936(3) 0.1500(3) 0.0173(6) Uani 1 1 d . . . . .
C5 C 0.16449(14) 0.3712(2) 0.0742(3) 0.0166(6) Uani 1 1 d . . . . .
H5 H 0.131186 0.346374 0.012410 0.020 Uiso 1 1 calc R U . . .
C6 C 0.17725(13) 0.4854(2) 0.0880(3) 0.0162(6) Uani 1 1 d . . . . .
C7 C 0.15237(13) 0.5833(2) 0.0172(3) 0.0162(6) Uani 1 1 d . . . . .
C8 C 0.10448(14) 0.5973(2) -0.0840(3) 0.0168(6) Uani 1 1 d . . . . .
H8 H 0.080115 0.534554 -0.115985 0.020 Uiso 1 1 calc R U . . .
C9 C 0.09219(14) 0.7023(3) -0.1382(3) 0.0177(7) Uani 1 1 d . . . . .
C10 C 0.13088(14) 0.7919(3) -0.0920(3) 0.0192(7) Uani 1 1 d . . . . .
H10 H 0.124121 0.863162 -0.131878 0.023 Uiso 1 1 calc R U . . .
C11 C 0.17860(14) 0.7804(3) 0.0096(3) 0.0205(7) Uani 1 1 d . . . . .
H11 H 0.204009 0.842403 0.039466 0.025 Uiso 1 1 calc R U . . .
C12 C 0.18796(14) 0.6758(2) 0.0660(3) 0.0170(6) Uani 1 1 d . . . . .
C13 C 0.19173(14) 0.1665(2) 0.1319(3) 0.0183(7) Uani 1 1 d . . . . .
C14 C 0.25288(15) 0.1136(3) 0.1203(3) 0.0243(7) Uani 1 1 d . . . . .
H14A H 0.267519 0.146760 0.048166 0.036 Uiso 1 1 calc R U . . .
H14B H 0.247737 0.032309 0.107509 0.036 Uiso 1 1 calc R U . . .
H14C H 0.282528 0.127827 0.197640 0.036 Uiso 1 1 calc R U . . .
C15 C 0.16940(15) 0.1170(3) 0.2462(3) 0.0236(7) Uani 1 1 d . . . . .
H15A H 0.198308 0.135739 0.323243 0.035 Uiso 1 1 calc R U . . .
H15B H 0.166172 0.035106 0.237330 0.035 Uiso 1 1 calc R U . . .
H15C H 0.129388 0.148496 0.251093 0.035 Uiso 1 1 calc R U . . .
C16 C 0.14594(15) 0.1373(3) 0.0132(3) 0.0249(7) Uani 1 1 d . . . . .
H16A H 0.106094 0.168795 0.019427 0.037 Uiso 1 1 calc R U . . .
H16B H 0.142648 0.055373 0.004495 0.037 Uiso 1 1 calc R U . . .
H16C H 0.159640 0.168936 -0.060763 0.037 Uiso 1 1 calc R U . . .
C17 C 0.03588(14) 0.7151(3) -0.2432(3) 0.0203(7) Uani 1 1 d . . . . .
C18 C -0.02072(14) 0.6834(3) -0.1894(3) 0.0250(7) Uani 1 1 d . . . . .
H18A H -0.016843 0.605855 -0.158317 0.038 Uiso 1 1 calc R U . . .
H18B H -0.056948 0.689976 -0.255740 0.038 Uiso 1 1 calc R U . . .
H18C H -0.024545 0.734285 -0.119747 0.038 Uiso 1 1 calc R U . . .
C19 C 0.04134(15) 0.6355(3) -0.3526(3) 0.0257(7) Uani 1 1 d . . . . .
H19A H 0.078119 0.653912 -0.385809 0.039 Uiso 1 1 calc R U . . .
H19B H 0.005551 0.644044 -0.419692 0.039 Uiso 1 1 calc R U . . .
H19C H 0.043832 0.557636 -0.322240 0.039 Uiso 1 1 calc R U . . .
C20 C 0.02827(16) 0.8351(3) -0.2940(3) 0.0300(8) Uani 1 1 d . . . . .
H20A H 0.024609 0.886787 -0.224994 0.045 Uiso 1 1 calc R U . . .
H20B H -0.008496 0.839748 -0.359239 0.045 Uiso 1 1 calc R U . . .
H20C H 0.063809 0.855813 -0.330392 0.045 Uiso 1 1 calc R U . . .
C21 C 0.33800(14) 0.6697(3) 0.2533(3) 0.0196(7) Uani 1 1 d . . . . .
H21 H 0.346720 0.602332 0.212625 0.024 Uiso 1 1 calc R U . . .
C22 C 0.27764(14) 0.7052(2) 0.2401(3) 0.0164(6) Uani 1 1 d . . . . .
C23 C 0.26538(14) 0.8025(2) 0.2978(3) 0.0172(6) Uani 1 1 d . . . . .
H23 H 0.224573 0.827833 0.290587 0.021 Uiso 1 1 calc R U . . .
C24 C 0.31337(14) 0.8654(2) 0.3680(3) 0.0166(6) Uani 1 1 d . . . . .
C25 C 0.30349(15) 0.9669(3) 0.4286(3) 0.0212(7) Uani 1 1 d . . . . .
H25 H 0.263168 0.994505 0.422363 0.025 Uiso 1 1 calc R U . . .
C26 C 0.35070(16) 1.0261(3) 0.4961(3) 0.0250(7) Uani 1 1 d . . . . .
H26 H 0.343432 1.095185 0.535128 0.030 Uiso 1 1 calc R U . . .
C27 C 0.41014(16) 0.9843(3) 0.5074(3) 0.0273(8) Uani 1 1 d . . . . .
H27 H 0.442879 1.025671 0.554929 0.033 Uiso 1 1 calc R U . . .
C28 C 0.42216(15) 0.8860(3) 0.4520(3) 0.0253(7) Uani 1 1 d . . . . .
H28 H 0.462645 0.858410 0.461835 0.030 Uiso 1 1 calc R U . . .
C29 C 0.37367(14) 0.8259(3) 0.3801(3) 0.0183(6) Uani 1 1 d . . . . .
C30 C 0.44591(15) 0.6827(3) 0.3300(4) 0.0312(8) Uani 1 1 d . . . . .
H30A H 0.470376 0.736702 0.292044 0.047 Uiso 1 1 calc R U . . .
H30B H 0.444659 0.610816 0.285178 0.047 Uiso 1 1 calc R U . . .
H30C H 0.464149 0.671590 0.418962 0.047 Uiso 1 1 calc R U . . .
F1 F 0.40549(13) 0.4330(2) 0.3351(3) 0.0684(9) Uani 1 1 d D . . . .
F2 F 0.42498(17) 0.3027(3) 0.1938(2) 0.0482(8) Uani 0.8 1 d D . P A 1
F2A F 0.3912(5) 0.2822(11) 0.2170(9) 0.053(4) Uiso 0.2 1 d D . P A 2
F3 F 0.48641(14) 0.3184(4) 0.3826(3) 0.0727(12) Uani 0.8 1 d D . P A 1
F3A F 0.4751(5) 0.3831(11) 0.2756(13) 0.068(4) Uiso 0.2 1 d D . P A 2
F4 F 0.39142(18) 0.2567(3) 0.3698(4) 0.0809(12) Uani 0.8 1 d D . P A 1
F4A F 0.4482(6) 0.2489(10) 0.4005(11) 0.043(3) Uiso 0.2 1 d . . P A 2
B1 B 0.42845(13) 0.3289(2) 0.3185(3) 0.0268(9) Uani 1 1 d D . . . .
N3 N 0.34311(14) -0.1257(2) 0.0532(3) 0.0305(7) Uani 1 1 d . . . . .
C31 C 0.37458(16) -0.0538(3) 0.0910(3) 0.0266(8) Uani 1 1 d . . . . .
C32 C 0.4150(2) 0.0384(3) 0.1401(4) 0.0480(11) Uani 1 1 d . . . . .
H32A H 0.407733 0.102359 0.081935 0.072 Uiso 1 1 calc R U . . .
H32B H 0.457356 0.013807 0.148460 0.072 Uiso 1 1 calc R U . . .
H32C H 0.406983 0.061066 0.222926 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.400(4) . ?
N1 C12 1.403(4) . ?
N1 C22 1.407(4) . ?
N2 C21 1.319(4) . ?
N2 C29 1.379(4) . ?
N2 C30 1.480(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.397(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(4) . ?
C4 C5 1.385(4) . ?
C4 C13 1.531(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 C7 1.446(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.402(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 C10 1.404(4) . ?
C9 C17 1.538(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.529(4) . ?
C13 C16 1.525(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 1.533(4) . ?
C17 C19 1.534(4) . ?
C17 C20 1.527(4) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.396(4) . ?
C22 C23 1.365(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(4) . ?
C24 C25 1.409(4) . ?
C24 C29 1.411(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F1 B1 1.365(3) . ?
F2 B1 1.368(3) . ?
F2A B1 1.365(4) . ?
F3 B1 1.358(3) . ?
F3A B1 1.376(4) . ?
F4 B1 1.377(3) . ?
F4A B1 1.318(12) . ?
N3 C31 1.135(4) . ?
C31 C32 1.456(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
_geom_angle_publ_flag
C1 N1 C12 108.3(2) . . ?
C1 N1 C22 125.3(3) . . ?
C12 N1 C22 126.2(2) . . ?
C21 N2 C29 121.8(3) . . ?
C21 N2 C30 118.5(3) . . ?
C29 N2 C30 119.8(3) . . ?
C2 C1 N1 129.9(3) . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 N1 108.9(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.3(3) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C13 119.6(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C13 122.6(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 107.1(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 132.7(3) . . ?
C8 C7 C6 132.6(3) . . ?
C8 C7 C12 120.1(3) . . ?
C12 C7 C6 107.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 C17 118.2(3) . . ?
C10 C9 C17 123.6(3) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 H11 121.1 . . ?
C7 C12 N1 108.4(3) . . ?
C11 C12 N1 130.8(3) . . ?
C11 C12 C7 120.7(3) . . ?
C4 C13 C14 109.0(3) . . ?
C15 C13 C4 109.1(2) . . ?
C15 C13 C14 109.7(3) . . ?
C16 C13 C4 112.3(2) . . ?
C16 C13 C14 108.0(3) . . ?
C16 C13 C15 108.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C9 108.5(2) . . ?
C18 C17 C19 109.1(3) . . ?
C19 C17 C9 109.6(3) . . ?
C20 C17 C9 112.2(3) . . ?
C20 C17 C18 108.7(3) . . ?
C20 C17 C19 108.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21 119.0 . . ?
N2 C21 C22 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 N1 118.3(3) . . ?
C23 C22 N1 122.9(3) . . ?
C23 C22 C21 118.8(3) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 122.3(3) . . ?
C23 C24 C29 119.6(3) . . ?
C25 C24 C29 118.1(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
N2 C29 C24 118.0(3) . . ?
N2 C29 C28 121.4(3) . . ?
C28 C29 C24 120.6(3) . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 B1 F2 112.4(3) . . ?
F1 B1 F2A 106.6(6) . . ?
F1 B1 F3A 86.9(6) . . ?
F1 B1 F4 104.2(3) . . ?
F2 B1 F4 108.8(3) . . ?
F2A B1 F3A 108.0(9) . . ?
F3 B1 F1 111.3(3) . . ?
F3 B1 F2 110.8(3) . . ?
F3 B1 F4 109.0(3) . . ?
F4A B1 F1 130.8(6) . . ?
F4A B1 F2A 108.9(8) . . ?
F4A B1 F3A 112.5(8) . . ?
N3 C31 C32 179.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C13 C14 -52.3(4) . . . . ?
C3 C4 C13 C15 67.5(4) . . . . ?
C3 C4 C13 C16 -172.0(3) . . . . ?
C5 C4 C13 C14 126.7(3) . . . . ?
C5 C4 C13 C15 -113.5(3) . . . . ?
C5 C4 C13 C16 7.1(4) . . . . ?
C8 C9 C17 C18 60.0(4) . . . . ?
C8 C9 C17 C19 -59.1(4) . . . . ?
C10 C9 C17 C18 -118.2(3) . . . . ?
C10 C9 C17 C19 122.7(3) . . . . ?
C10 C9 C17 C20 1.9(4) . . . . ?
C20 C17 C9 C8 -179.9(3) . . . . ?
C21 C22 N1 C1 49.2(4) . . . . ?
C21 C22 N1 C12 -126.4(3) . . . . ?
C23 C22 N1 C1 -130.9(3) . . . . ?
C23 C22 N1 C12 53.6(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_MeQ1BF4_20srv280    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.904 Why?  
RESPONSE: 
A number of weak reflections at higher angles were omitted by SADABS. Most probably 
a minor twinning, affecting the peak shapes/intensities at these angles more strongly, 
is responsible for this effect. Completeness is above 95% up to appr. 2Theta of 45 deg.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MeQ2BF4_20srv293
_database_code_depnum_ccdc_archive 'CCDC 2149623'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
;
4-(3,6-Di-tert-butil-9H-carbazol-9-yl)-1-methylquinolin-1-ium
tetrafluoroborate semihydrate
;

_chemical_formula_moiety         'C30 H33 N2, B F4, 0.5(H2 O)'
_chemical_formula_sum            'C30 H34 B F4 N2 O0.50'
_chemical_formula_weight         517.40
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.4291(6)
_cell_length_b                   42.045(2)
_cell_length_c                   11.8480(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5693.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9575
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.8666.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56048
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III MM CPAD'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                6093
_reflns_number_total             11014
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 2118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       0.0111(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11014
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: O2W(0.25) H2WA(0.25) H2WB(0.25) O1W(0.5) H1WA(0.5) H1WB(0.5)
 O3W(0.25) H3WA(0.25) H3WB(0.25)
4.a Riding coordinates:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C21(H21), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C2A(H2A), C3A(H3A), C5A(H5A), C8A(H8A),
  C10A(H10A), C11A(H11A), C21A(H21A), C22A(H22A), C25A(H25A), C26A(H26A),
 C27A(H27A), C28A(H28A)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C18A(H18D,
 H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.6972(5) 0.64325(14) 0.3749(5) 0.0533(15) Uani 1 1 d . . . . .
N2 N 0.8143(6) 0.73418(15) 0.2967(6) 0.0629(18) Uani 1 1 d . . . . .
C1 C 0.5826(6) 0.63292(16) 0.3586(6) 0.0486(17) Uani 1 1 d . . . . .
C2 C 0.4958(6) 0.64577(19) 0.2913(6) 0.0574(19) Uani 1 1 d . . . . .
H2 H 0.508263 0.665088 0.251458 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3896(7) 0.62959(19) 0.2834(6) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.329396 0.638289 0.237578 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3679(6) 0.60056(18) 0.3415(6) 0.0506(17) Uani 1 1 d . . . . .
C5 C 0.4587(6) 0.58836(17) 0.4065(5) 0.0472(17) Uani 1 1 d . . . . .
H5 H 0.448050 0.568808 0.445385 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5646(6) 0.60429(16) 0.4156(5) 0.0455(16) Uani 1 1 d . . . . .
C7 C 0.6743(6) 0.59658(16) 0.4714(6) 0.0469(16) Uani 1 1 d . . . . .
C8 C 0.7094(6) 0.57126(17) 0.5380(6) 0.0465(16) Uani 1 1 d . . . . .
H8 H 0.656484 0.554372 0.553129 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8235(6) 0.57043(16) 0.5836(5) 0.0474(17) Uani 1 1 d . . . . .
C10 C 0.8991(6) 0.59608(18) 0.5578(6) 0.0506(18) Uani 1 1 d . . . . .
H10 H 0.976622 0.595665 0.586808 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8654(6) 0.62184(17) 0.4920(6) 0.0504(17) Uani 1 1 d . . . . .
H11 H 0.916440 0.639281 0.478910 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7534(6) 0.62094(16) 0.4461(6) 0.0459(16) Uani 1 1 d . . . . .
C13 C 0.2484(6) 0.5852(2) 0.3297(7) 0.063(2) Uani 1 1 d . . . . .
C14 C 0.2430(8) 0.5527(2) 0.3892(9) 0.084(3) Uani 1 1 d . . . . .
H14A H 0.255255 0.555603 0.470432 0.125 Uiso 1 1 calc R U . . .
H14B H 0.304092 0.538768 0.358826 0.125 Uiso 1 1 calc R U . . .
H14C H 0.166131 0.543017 0.376313 0.125 Uiso 1 1 calc R U . . .
C15 C 0.1564(7) 0.6069(3) 0.3809(9) 0.087(3) Uani 1 1 d . . . . .
H15A H 0.162553 0.628074 0.347039 0.130 Uiso 1 1 calc R U . . .
H15B H 0.168802 0.608417 0.462546 0.130 Uiso 1 1 calc R U . . .
H15C H 0.078383 0.598133 0.366084 0.130 Uiso 1 1 calc R U . . .
C16 C 0.2214(8) 0.5802(2) 0.2016(7) 0.074(2) Uani 1 1 d . . . . .
H16A H 0.268335 0.562445 0.172735 0.111 Uiso 1 1 calc R U . . .
H16B H 0.240681 0.599582 0.159880 0.111 Uiso 1 1 calc R U . . .
H16C H 0.138080 0.575314 0.192003 0.111 Uiso 1 1 calc R U . . .
C17 C 0.8606(7) 0.54207(18) 0.6567(6) 0.0579(19) Uani 1 1 d . . . . .
C18 C 0.7830(8) 0.5408(2) 0.7631(7) 0.066(2) Uani 1 1 d . . . . .
H18A H 0.701198 0.537783 0.740861 0.100 Uiso 1 1 calc R U . . .
H18B H 0.790729 0.560796 0.805015 0.100 Uiso 1 1 calc R U . . .
H18C H 0.807880 0.523059 0.811030 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8456(8) 0.51141(17) 0.5879(7) 0.065(2) Uani 1 1 d . . . . .
H19A H 0.898484 0.511854 0.522823 0.098 Uiso 1 1 calc R U . . .
H19B H 0.764545 0.509788 0.561517 0.098 Uiso 1 1 calc R U . . .
H19C H 0.864185 0.493016 0.635433 0.098 Uiso 1 1 calc R U . . .
C20 C 0.9874(7) 0.5448(2) 0.6930(7) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.997325 0.563862 0.739789 0.095 Uiso 1 1 calc R U . . .
H20B H 1.037385 0.546478 0.626013 0.095 Uiso 1 1 calc R U . . .
H20C H 1.009507 0.525955 0.736545 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7165(7) 0.73000(19) 0.3538(7) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.672715 0.748032 0.377320 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6767(7) 0.70009(19) 0.3801(6) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.606043 0.697646 0.421458 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7380(6) 0.67385(18) 0.3469(6) 0.0518(18) Uani 1 1 d . . . . .
C24 C 0.8415(6) 0.67751(17) 0.2811(6) 0.0505(17) Uani 1 1 d . . . . .
C25 C 0.9052(7) 0.65197(19) 0.2376(6) 0.0549(18) Uani 1 1 d . . . . .
H25 H 0.878928 0.630838 0.250301 0.066 Uiso 1 1 calc R U . . .
C26 C 1.0039(7) 0.6570(2) 0.1776(6) 0.063(2) Uani 1 1 d . . . . .
H26 H 1.047383 0.639480 0.149414 0.075 Uiso 1 1 calc R U . . .
C27 C 1.0431(7) 0.6889(2) 0.1564(6) 0.065(2) Uani 1 1 d . . . . .
H27 H 1.112411 0.692204 0.113781 0.078 Uiso 1 1 calc R U . . .
C28 C 0.9832(7) 0.7142(2) 0.1961(7) 0.068(2) Uani 1 1 d . . . . .
H28 H 1.010568 0.735180 0.182622 0.082 Uiso 1 1 calc R U . . .
C29 C 0.8798(7) 0.70906(18) 0.2576(7) 0.0572(19) Uani 1 1 d . . . . .
C30 C 0.8513(10) 0.76778(18) 0.2735(10) 0.092(3) Uani 1 1 d . . . . .
H30A H 0.848161 0.771821 0.192079 0.138 Uiso 1 1 calc R U . . .
H30B H 0.931406 0.771001 0.300650 0.138 Uiso 1 1 calc R U . . .
H30C H 0.798470 0.782475 0.312567 0.138 Uiso 1 1 calc R U . . .
N1A N 0.0574(5) 0.35998(16) 0.3696(5) 0.0577(16) Uani 1 1 d . . . . .
N2A N 0.1621(8) 0.26843(16) 0.2844(6) 0.074(2) Uani 1 1 d . . . . .
C1A C 0.1184(6) 0.38101(17) 0.4439(6) 0.0492(17) Uani 1 1 d . . . . .
C2A C 0.2298(6) 0.37789(18) 0.4904(6) 0.0525(18) Uani 1 1 d . . . . .
H2A H 0.278273 0.360013 0.475539 0.063 Uiso 1 1 calc R U . . .
C3A C 0.2655(6) 0.40288(17) 0.5604(6) 0.0509(18) Uani 1 1 d . . . . .
H3A H 0.341798 0.401998 0.592098 0.061 Uiso 1 1 calc R U . . .
C4A C 0.1952(6) 0.42902(16) 0.5861(5) 0.0436(16) Uani 1 1 d . . . . .
C5A C 0.0836(6) 0.43040(17) 0.5431(6) 0.0474(16) Uani 1 1 d . . . . .
H5A H 0.033345 0.447534 0.562715 0.057 Uiso 1 1 calc R U . . .
C6A C 0.0438(6) 0.40627(17) 0.4696(6) 0.0496(17) Uani 1 1 d . . . . .
C7A C -0.0680(6) 0.40056(17) 0.4127(6) 0.0473(17) Uani 1 1 d . . . . .
C8A C -0.1729(6) 0.4183(2) 0.4069(6) 0.057(2) Uani 1 1 d . . . . .
H8A H -0.181247 0.437524 0.448200 0.068 Uiso 1 1 calc R U . . .
C9A C -0.2641(6) 0.4071(2) 0.3394(6) 0.058(2) Uani 1 1 d . . . . .
C10A C -0.2465(7) 0.3788(2) 0.2813(7) 0.072(2) Uani 1 1 d . . . . .
H10A H -0.309108 0.371206 0.235883 0.086 Uiso 1 1 calc R U . . .
C11A C -0.1456(7) 0.3607(2) 0.2841(6) 0.068(2) Uani 1 1 d . . . . .
H11A H -0.137552 0.341639 0.241832 0.082 Uiso 1 1 calc R U . . .
C12A C -0.0556(6) 0.3723(2) 0.3533(7) 0.060(2) Uani 1 1 d . . . . .
C13A C 0.2407(6) 0.45676(17) 0.6583(6) 0.0524(18) Uani 1 1 d . . . . .
C14A C 0.2321(7) 0.48791(19) 0.5892(7) 0.0589(19) Uani 1 1 d . . . . .
H14D H 0.150876 0.491289 0.565569 0.088 Uiso 1 1 calc R U . . .
H14E H 0.282268 0.486336 0.522317 0.088 Uiso 1 1 calc R U . . .
H14F H 0.257782 0.505839 0.635879 0.088 Uiso 1 1 calc R U . . .
C15A C 0.1609(7) 0.45925(19) 0.7652(6) 0.061(2) Uani 1 1 d . . . . .
H15D H 0.159970 0.438754 0.804559 0.091 Uiso 1 1 calc R U . . .
H15E H 0.081190 0.464868 0.742260 0.091 Uiso 1 1 calc R U . . .
H15F H 0.191714 0.475690 0.815760 0.091 Uiso 1 1 calc R U . . .
C16A C 0.3654(7) 0.45274(19) 0.6959(7) 0.061(2) Uani 1 1 d . . . . .
H16D H 0.415283 0.448938 0.629929 0.092 Uiso 1 1 calc R U . . .
H16E H 0.370946 0.434598 0.747510 0.092 Uiso 1 1 calc R U . . .
H16F H 0.391440 0.472076 0.734682 0.092 Uiso 1 1 calc R U . . .
C17A C -0.3815(7) 0.4249(2) 0.3311(7) 0.067(2) Uani 1 1 d . . . . .
C18A C -0.4767(7) 0.4040(3) 0.3858(8) 0.083(3) Uani 1 1 d . . . . .
H18D H -0.458879 0.400959 0.465952 0.125 Uiso 1 1 calc R U . . .
H18E H -0.478915 0.383231 0.347999 0.125 Uiso 1 1 calc R U . . .
H18F H -0.552964 0.414407 0.378032 0.125 Uiso 1 1 calc R U . . .
C19A C -0.3768(7) 0.4569(2) 0.3904(8) 0.080(3) Uani 1 1 d . . . . .
H19D H -0.323680 0.471114 0.349399 0.120 Uiso 1 1 calc R U . . .
H19E H -0.348299 0.454017 0.467719 0.120 Uiso 1 1 calc R U . . .
H19F H -0.455287 0.466260 0.392184 0.120 Uiso 1 1 calc R U . . .
C20A C -0.4140(7) 0.4304(3) 0.2071(8) 0.082(3) Uani 1 1 d . . . . .
H20D H -0.414519 0.409965 0.167095 0.123 Uiso 1 1 calc R U . . .
H20E H -0.356382 0.444561 0.172245 0.123 Uiso 1 1 calc R U . . .
H20F H -0.491781 0.440075 0.202765 0.123 Uiso 1 1 calc R U . . .
C21A C 0.0576(9) 0.2738(2) 0.3388(8) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.008168 0.256305 0.356459 0.091 Uiso 1 1 calc R U . . .
C22A C 0.0247(8) 0.3033(2) 0.3672(7) 0.066(2) Uani 1 1 d . . . . .
H22A H -0.046599 0.306458 0.406789 0.079 Uiso 1 1 calc R U . . .
C23A C 0.0941(7) 0.32921(19) 0.3390(6) 0.0579(19) Uani 1 1 d . . . . .
C24A C 0.1993(7) 0.32449(18) 0.2777(6) 0.0525(18) Uani 1 1 d . . . . .
C25A C 0.2697(7) 0.3494(2) 0.2387(6) 0.0567(19) Uani 1 1 d . . . . .
H25A H 0.245101 0.370729 0.250568 0.068 Uiso 1 1 calc R U . . .
C26A C 0.3737(7) 0.3438(2) 0.1834(6) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.422978 0.360771 0.160424 0.075 Uiso 1 1 calc R U . . .
C27A C 0.4044(8) 0.3116(2) 0.1619(7) 0.069(2) Uani 1 1 d . . . . .
H27A H 0.475427 0.307370 0.123157 0.082 Uiso 1 1 calc R U . . .
C28A C 0.3383(8) 0.2873(2) 0.1936(6) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.362222 0.266138 0.176920 0.080 Uiso 1 1 calc R U . . .
C29A C 0.2307(7) 0.2928(2) 0.2531(7) 0.062(2) Uani 1 1 d . . . . .
C30A C 0.1901(11) 0.2346(2) 0.2555(11) 0.101(3) Uani 1 1 d . . . . .
H30D H 0.273694 0.230662 0.267880 0.151 Uiso 1 1 calc R U . . .
H30E H 0.170893 0.230593 0.176173 0.151 Uiso 1 1 calc R U . . .
H30F H 0.144142 0.220318 0.303645 0.151 Uiso 1 1 calc R U . . .
F1 F 0.2651(6) 0.29914(17) 0.5214(6) 0.119(2) Uani 1 1 d . U . . .
F2 F 0.4083(5) 0.28369(13) 0.6331(4) 0.0895(16) Uani 1 1 d . . . . .
F3 F 0.3503(6) 0.25110(17) 0.4990(7) 0.134(2) Uani 1 1 d . U . . .
F4 F 0.4357(8) 0.2926(2) 0.4451(8) 0.150(3) Uani 1 1 d . U . . .
B1 B 0.3536(11) 0.2809(3) 0.5319(9) 0.076(3) Uani 1 1 d . . . . .
F1A F 0.0781(6) 0.71242(14) 0.6312(4) 0.103(2) Uani 1 1 d . . . . .
F2A F -0.0806(6) 0.69851(15) 0.5321(5) 0.109(2) Uani 1 1 d . . . . .
F3A F 0.0039(5) 0.74595(13) 0.5025(5) 0.0961(17) Uani 1 1 d . . . . .
F4A F 0.0949(6) 0.70255(15) 0.4438(5) 0.1053(19) Uani 1 1 d . . . . .
B1A B 0.0194(11) 0.7147(3) 0.5289(8) 0.077(3) Uani 1 1 d . . . . .
O2W O 0.6656(19) 0.3283(5) 0.499(2) 0.069(6) Uiso 0.25 1 d . . P A 1
H2WA H 0.691831 0.332371 0.566311 0.104 Uiso 0.25 1 d R U P A 1
H2WB H 0.714071 0.335841 0.448981 0.104 Uiso 0.25 1 d R U P A 1
O1W O 0.3226(11) 0.6726(3) 0.5411(11) 0.080(3) Uiso 0.5 1 d . . P . .
H1WA H 0.284329 0.685103 0.583494 0.120 Uiso 0.5 1 d R U P . .
H1WB H 0.389409 0.680523 0.527054 0.120 Uiso 0.5 1 d R U P . .
O3W O 0.639(2) 0.3164(5) 0.571(2) 0.077(6) Uiso 0.25 1 d . . P B 2
H3WA H 0.578395 0.309322 0.533667 0.116 Uiso 0.25 1 d R U P B 2
H3WB H 0.622945 0.312202 0.641057 0.116 Uiso 0.25 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.394(9) . ?
N1 C12 1.415(9) . ?
N1 C23 1.408(10) . ?
N2 C21 1.318(10) . ?
N2 C29 1.375(10) . ?
N2 C30 1.500(10) . ?
C1 C2 1.382(10) . ?
C1 C6 1.395(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(10) . ?
C4 C5 1.391(10) . ?
C4 C13 1.517(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(10) . ?
C6 C7 1.454(9) . ?
C7 C8 1.384(10) . ?
C7 C12 1.398(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(10) . ?
C9 C10 1.416(10) . ?
C9 C17 1.533(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(9) . ?
C13 C14 1.538(12) . ?
C13 C15 1.519(12) . ?
C13 C16 1.563(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 1.541(11) . ?
C17 C19 1.535(11) . ?
C17 C20 1.517(10) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.373(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(11) . ?
C23 C24 1.425(10) . ?
C24 C25 1.396(10) . ?
C24 C29 1.424(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.350(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.434(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.350(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.405(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1A C1A 1.429(9) . ?
N1A C12A 1.405(10) . ?
N1A C23A 1.408(10) . ?
N2A C21A 1.376(12) . ?
N2A C29A 1.342(11) . ?
N2A C30A 1.499(12) . ?
C1A C2A 1.394(10) . ?
C1A C6A 1.396(10) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.399(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.395(10) . ?
C4A C5A 1.375(9) . ?
C4A C13A 1.537(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.412(10) . ?
C6A C7A 1.465(9) . ?
C7A C8A 1.414(10) . ?
C7A C12A 1.387(11) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.396(10) . ?
C9A C10A 1.389(12) . ?
C9A C17A 1.539(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.382(13) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.403(11) . ?
C13A C14A 1.548(11) . ?
C13A C15A 1.564(10) . ?
C13A C16A 1.504(10) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C18A 1.542(12) . ?
C17A C19A 1.520(13) . ?
C17A C20A 1.533(12) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.338(12) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.390(11) . ?
C23A C24A 1.419(11) . ?
C24A C25A 1.399(11) . ?
C24A C29A 1.411(11) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.378(11) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.419(12) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.327(12) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.437(11) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
F1 B1 1.274(12) . ?
F2 B1 1.358(12) . ?
F3 B1 1.314(12) . ?
F4 B1 1.477(14) . ?
F1A B1A 1.388(12) . ?
F2A B1A 1.332(12) . ?
F3A B1A 1.361(12) . ?
F4A B1A 1.423(13) . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8702 . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8496 . ?
O3W H3WA 0.8697 . ?
O3W H3WB 0.8701 . ?

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
_geom_angle_publ_flag
C1 N1 C12 107.6(6) . . ?
C1 N1 C23 124.3(6) . . ?
C23 N1 C12 126.6(6) . . ?
C21 N2 C29 122.1(6) . . ?
C21 N2 C30 117.3(7) . . ?
C29 N2 C30 120.5(7) . . ?
N1 C1 C6 109.9(6) . . ?
C2 C1 N1 129.2(6) . . ?
C2 C1 C6 120.7(7) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(7) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C13 118.6(6) . . ?
C5 C4 C3 117.0(6) . . ?
C5 C4 C13 124.4(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 106.6(6) . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C7 132.8(6) . . ?
C8 C7 C6 132.9(6) . . ?
C8 C7 C12 119.9(6) . . ?
C12 C7 C6 107.2(6) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(6) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 117.5(6) . . ?
C8 C9 C17 119.4(7) . . ?
C10 C9 C17 123.1(6) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.1(7) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 117.0(6) . . ?
C12 C11 H11 121.5 . . ?
C7 C12 N1 108.7(6) . . ?
C11 C12 N1 129.2(6) . . ?
C11 C12 C7 122.1(6) . . ?
C4 C13 C14 111.9(6) . . ?
C4 C13 C15 109.3(7) . . ?
C4 C13 C16 108.9(6) . . ?
C14 C13 C16 108.5(8) . . ?
C15 C13 C14 108.8(8) . . ?
C15 C13 C16 109.3(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C18 109.3(6) . . ?
C9 C17 C19 108.8(6) . . ?
C19 C17 C18 110.0(7) . . ?
C20 C17 C9 111.4(7) . . ?
C20 C17 C18 108.7(6) . . ?
C20 C17 C19 108.7(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21 119.4 . . ?
N2 C21 C22 121.3(7) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(8) . . ?
C23 C22 H22 119.8 . . ?
N1 C23 C24 120.1(6) . . ?
C22 C23 N1 120.0(7) . . ?
C22 C23 C24 119.8(7) . . ?
C25 C24 C23 123.5(7) . . ?
C25 C24 C29 119.0(7) . . ?
C29 C24 C23 117.5(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(8) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(8) . . ?
C29 C28 H28 120.5 . . ?
N2 C29 C24 118.9(7) . . ?
N2 C29 C28 121.0(7) . . ?
C28 C29 C24 120.2(8) . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12A N1A C1A 107.7(6) . . ?
C12A N1A C23A 125.3(6) . . ?
C23A N1A C1A 125.6(6) . . ?
C21A N2A C30A 116.6(8) . . ?
C29A N2A C21A 120.8(7) . . ?
C29A N2A C30A 122.5(9) . . ?
C2A C1A N1A 129.2(7) . . ?
C2A C1A C6A 122.9(6) . . ?
C6A C1A N1A 107.9(6) . . ?
C1A C2A H2A 122.3 . . ?
C1A C2A C3A 115.5(7) . . ?
C3A C2A H2A 122.3 . . ?
C2A C3A H3A 118.2 . . ?
C4A C3A C2A 123.6(7) . . ?
C4A C3A H3A 118.2 . . ?
C3A C4A C13A 121.6(6) . . ?
C5A C4A C3A 119.1(6) . . ?
C5A C4A C13A 119.2(6) . . ?
C4A C5A H5A 120.1 . . ?
C4A C5A C6A 119.8(6) . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A C5A 119.0(6) . . ?
C1A C6A C7A 107.9(6) . . ?
C5A C6A C7A 133.0(7) . . ?
C8A C7A C6A 132.5(7) . . ?
C12A C7A C6A 106.5(6) . . ?
C12A C7A C8A 120.9(7) . . ?
C7A C8A H8A 120.6 . . ?
C9A C8A C7A 118.8(7) . . ?
C9A C8A H8A 120.6 . . ?
C8A C9A C17A 121.5(7) . . ?
C10A C9A C8A 117.8(7) . . ?
C10A C9A C17A 120.7(7) . . ?
C9A C10A H10A 117.3 . . ?
C11A C10A C9A 125.4(8) . . ?
C11A C10A H10A 117.3 . . ?
C10A C11A H11A 122.1 . . ?
C10A C11A C12A 115.8(8) . . ?
C12A C11A H11A 122.1 . . ?
C7A C12A N1A 109.9(6) . . ?
C7A C12A C11A 121.3(7) . . ?
C11A C12A N1A 128.7(8) . . ?
C4A C13A C14A 109.1(6) . . ?
C4A C13A C15A 107.7(6) . . ?
C14A C13A C15A 109.6(6) . . ?
C16A C13A C4A 113.6(6) . . ?
C16A C13A C14A 108.2(6) . . ?
C16A C13A C15A 108.7(6) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C9A C17A C18A 108.2(7) . . ?
C19A C17A C9A 111.8(6) . . ?
C19A C17A C18A 109.7(7) . . ?
C19A C17A C20A 108.5(8) . . ?
C20A C17A C9A 110.2(7) . . ?
C20A C17A C18A 108.5(7) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2A C21A H21A 119.6 . . ?
C22A C21A N2A 120.9(8) . . ?
C22A C21A H21A 119.6 . . ?
C21A C22A H22A 119.8 . . ?
C21A C22A C23A 120.4(8) . . ?
C23A C22A H22A 119.8 . . ?
N1A C23A C24A 120.9(7) . . ?
C22A C23A N1A 119.3(7) . . ?
C22A C23A C24A 119.8(8) . . ?
C25A C24A C23A 123.5(7) . . ?
C25A C24A C29A 119.5(7) . . ?
C29A C24A C23A 116.9(7) . . ?
C24A C25A H25A 119.2 . . ?
C26A C25A C24A 121.6(8) . . ?
C26A C25A H25A 119.2 . . ?
C25A C26A H26A 121.2 . . ?
C25A C26A C27A 117.5(8) . . ?
C27A C26A H26A 121.2 . . ?
C26A C27A H27A 118.5 . . ?
C28A C27A C26A 123.0(9) . . ?
C28A C27A H27A 118.5 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.1(9) . . ?
C29A C28A H28A 120.0 . . ?
N2A C29A C24A 121.1(8) . . ?
N2A C29A C28A 120.8(8) . . ?
C24A C29A C28A 118.1(8) . . ?
N2A C30A H30D 109.5 . . ?
N2A C30A H30E 109.5 . . ?
N2A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
F1 B1 F2 113.6(9) . . ?
F1 B1 F3 121.5(11) . . ?
F1 B1 F4 103.7(9) . . ?
F2 B1 F4 107.1(10) . . ?
F3 B1 F2 110.9(9) . . ?
F3 B1 F4 97.4(8) . . ?
F1A B1A F4A 107.5(10) . . ?
F2A B1A F1A 110.7(8) . . ?
F2A B1A F3A 112.9(10) . . ?
F2A B1A F4A 110.8(8) . . ?
F3A B1A F1A 109.4(8) . . ?
F3A B1A F4A 105.3(8) . . ?
H2WA O2W H2WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
H3WA O3W H3WB 104.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C13 C14 175.1(7) . . . . ?
C3 C4 C13 C15 -64.2(9) . . . . ?
C3 C4 C13 C16 55.2(10) . . . . ?
C5 C4 C13 C14 -5.5(11) . . . . ?
C5 C4 C13 C15 115.1(8) . . . . ?
C5 C4 C13 C16 -125.5(8) . . . . ?
C8 C9 C17 C18 -62.6(8) . . . . ?
C8 C9 C17 C19 57.5(9) . . . . ?
C8 C9 C17 C20 177.3(6) . . . . ?
C10 C9 C17 C18 118.2(8) . . . . ?
C10 C9 C17 C19 -121.7(7) . . . . ?
C10 C9 C17 C20 -1.9(9) . . . . ?
C22 C23 N1 C1 48.5(10) . . . . ?
C22 C23 N1 C12 -115.5(8) . . . . ?
C24 C23 N1 C1 -129.5(7) . . . . ?
C24 C23 N1 C12 66.4(10) . . . . ?
C3A C4A C13A C14A 121.1(7) . . . . ?
C3A C4A C13A C15A -120.0(7) . . . . ?
C3A C4A C13A C16A 0.4(9) . . . . ?
C5A C4A C13A C14A -57.0(8) . . . . ?
C5A C4A C13A C15A 61.9(8) . . . . ?
C5A C4A C13A C16A -177.7(6) . . . . ?
C8A C9A C17A C18A -113.0(8) . . . . ?
C8A C9A C17A C19A 7.8(10) . . . . ?
C8A C9A C17A C20A 128.5(8) . . . . ?
C10A C9A C17A C18A 65.6(9) . . . . ?
C10A C9A C17A C19A -173.6(7) . . . . ?
C10A C9A C17A C20A -52.9(10) . . . . ?
C22A C23A N1A C1A 117.9(8) . . . . ?
C22A C23A N1A C12A -47.1(11) . . . . ?
C24A C23A N1A C1A -63.6(10) . . . . ?
C24A C23A N1A C12A 131.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MeQ1OTf_20srv309
_database_code_depnum_ccdc_archive 'CCDC 2149621'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-02-01 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C F3 O3 S, C30 H33 N2'
_chemical_formula_sum            'C31 H33 F3 N2 O3 S'
_chemical_formula_weight         570.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3872(4)
_cell_length_b                   11.2494(4)
_cell_length_c                   44.8900(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.284(2)
_cell_angle_gamma                90
_cell_volume                     5740.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      74.24
_cell_measurement_theta_min      3.89
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1433 before and 0.0954 after correction.
The Ratio of minimum to maximum transmission is 0.7270.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            78024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.000
_diffrn_reflns_theta_min         0.986
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8764
_reflns_number_total             11394
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1809P)²+8.7269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2852
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7969(17)
 0.2031(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C21(H21), C23(H23),
 C25(H25), C26(H26), C27(H27), C28(H28), C2A(H2A), C3A(H3A), C5A(H5A), C8A(H8A),
  C10A(H10A), C11A(H11A), C21A(H21A), C23A(H23A), C25A(H25A), C26A(H26A),
 C27A(H27A), C28A(H28A)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C18A(H18D,
 H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.48004(12) 0.92892(13) 0.20075(3) 0.0313(3) Uani 1 1 d . . . . .
F1 F 0.6516(4) 0.9284(4) 0.16416(9) 0.0528(10) Uani 1 1 d . . . . .
F2 F 0.7054(3) 0.8928(4) 0.20987(10) 0.0572(11) Uani 1 1 d . . . . .
F3 F 0.6158(5) 0.7581(4) 0.18339(11) 0.0680(14) Uani 1 1 d . . . . .
O1 O 0.5041(4) 1.0518(4) 0.20767(10) 0.0416(10) Uani 1 1 d . . . . .
O2 O 0.4004(5) 0.9100(5) 0.17525(10) 0.0519(12) Uani 1 1 d . . . . .
O3 O 0.4592(4) 0.8547(4) 0.22615(9) 0.0377(9) Uani 1 1 d . . . . .
C1S C 0.6205(6) 0.8736(5) 0.18897(14) 0.0382(13) Uani 1 1 d . . . . .
S1A S 0.03344(12) 0.43703(13) 0.20040(3) 0.0329(3) Uani 1 1 d . . . . .
F1A F -0.0999(4) 0.2554(4) 0.18398(11) 0.0637(12) Uani 1 1 d . . . . .
F2A F -0.1821(4) 0.3814(4) 0.21230(9) 0.0533(10) Uani 1 1 d . . . . .
F3A F -0.1612(4) 0.4229(4) 0.16635(9) 0.0504(9) Uani 1 1 d . . . . .
O1A O 0.0763(4) 0.3673(4) 0.22559(9) 0.0440(11) Uani 1 1 d . . . . .
O2A O 0.0975(5) 0.4231(5) 0.17397(10) 0.0542(13) Uani 1 1 d . . . . .
O3A O 0.0028(4) 0.5578(4) 0.20727(10) 0.0435(10) Uani 1 1 d . . . . .
C1SA C -0.1091(6) 0.3700(6) 0.19021(13) 0.0390(13) Uani 1 1 d . . . . .
N1 N 0.1431(4) 0.7783(4) 0.12888(10) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.2561(4) 0.6750(4) 0.20220(10) 0.0280(9) Uani 1 1 d . . . . .
C1 C 0.0239(5) 0.7573(4) 0.12139(11) 0.0250(10) Uani 1 1 d . . . . .
C2 C -0.0562(5) 0.6834(5) 0.13453(12) 0.0280(11) Uani 1 1 d . . . . .
H2 H -0.033502 0.636142 0.151425 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1705(5) 0.6813(5) 0.12208(13) 0.0292(11) Uani 1 1 d . . . . .
H3 H -0.226401 0.632245 0.131102 0.035 Uiso 1 1 calc R U . . .
C4 C -0.2079(5) 0.7480(4) 0.09677(11) 0.0255(10) Uani 1 1 d . . . . .
C5 C -0.1258(5) 0.8195(4) 0.08372(11) 0.0241(10) Uani 1 1 d . . . . .
H5 H -0.147935 0.864265 0.066349 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0103(4) 0.8257(4) 0.09612(11) 0.0236(10) Uani 1 1 d . . . . .
C7 C 0.0927(5) 0.8892(4) 0.08736(11) 0.0247(10) Uani 1 1 d . . . . .
C8 C 0.1127(5) 0.9669(4) 0.06411(11) 0.0250(10) Uani 1 1 d . . . . .
H8 H 0.049918 0.987334 0.050198 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2235(5) 1.0147(4) 0.06108(11) 0.0249(10) Uani 1 1 d . . . . .
C10 C 0.3139(5) 0.9857(4) 0.08275(11) 0.0252(10) Uani 1 1 d . . . . .
H10 H 0.389103 1.021005 0.081287 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2970(5) 0.9073(4) 0.10621(11) 0.0247(10) Uani 1 1 d . . . . .
H11 H 0.359072 0.888106 0.120426 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1859(5) 0.8589(4) 0.10790(11) 0.0240(10) Uani 1 1 d . . . . .
C13 C -0.3336(4) 0.7405(5) 0.08203(12) 0.0269(11) Uani 1 1 d . . . . .
C14 C -0.3271(5) 0.6807(5) 0.05142(12) 0.0330(12) Uani 1 1 d . . . . .
H14A H -0.275780 0.727253 0.039061 0.050 Uiso 1 1 calc R U . . .
H14B H -0.406133 0.676551 0.041604 0.050 Uiso 1 1 calc R U . . .
H14C H -0.295307 0.600220 0.054044 0.050 Uiso 1 1 calc R U . . .
C15 C -0.3864(5) 0.8650(5) 0.07783(15) 0.0399(14) Uani 1 1 d . . . . .
H15A H -0.389360 0.904032 0.097294 0.060 Uiso 1 1 calc R U . . .
H15B H -0.466098 0.858687 0.068537 0.060 Uiso 1 1 calc R U . . .
H15C H -0.337367 0.912021 0.064981 0.060 Uiso 1 1 calc R U . . .
C16 C -0.4153(5) 0.6675(6) 0.10036(13) 0.0370(13) Uani 1 1 d . . . . .
H16A H -0.386338 0.585609 0.101927 0.055 Uiso 1 1 calc R U . . .
H16B H -0.494546 0.667882 0.090615 0.055 Uiso 1 1 calc R U . . .
H16C H -0.417769 0.701993 0.120362 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2447(5) 1.0944(5) 0.03382(12) 0.0284(11) Uani 1 1 d . . . . .
C18 C 0.1651(6) 1.2044(5) 0.03485(13) 0.0358(13) Uani 1 1 d . . . . .
H18A H 0.082564 1.179277 0.034240 0.054 Uiso 1 1 calc R U . . .
H18B H 0.177921 1.255472 0.017650 0.054 Uiso 1 1 calc R U . . .
H18C H 0.183934 1.248637 0.053313 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2142(6) 1.0254(5) 0.00483(12) 0.0371(13) Uani 1 1 d . . . . .
H19A H 0.266536 0.956647 0.003708 0.056 Uiso 1 1 calc R U . . .
H19B H 0.224122 1.077502 -0.012345 0.056 Uiso 1 1 calc R U . . .
H19C H 0.132386 0.998181 0.004654 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3716(5) 1.1368(5) 0.03342(13) 0.0352(12) Uani 1 1 d . . . . .
H20A H 0.392616 1.180689 0.051824 0.053 Uiso 1 1 calc R U . . .
H20B H 0.380129 1.189029 0.016194 0.053 Uiso 1 1 calc R U . . .
H20C H 0.423862 1.068080 0.031981 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1904(5) 0.7281(5) 0.18077(11) 0.0267(10) Uani 1 1 d . . . . .
H21 H 0.125862 0.775715 0.186014 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2137(5) 0.7160(4) 0.15062(11) 0.0259(10) Uani 1 1 d . . . . .
C23 C 0.3053(5) 0.6446(4) 0.14318(11) 0.0248(10) Uani 1 1 d . . . . .
H23 H 0.320286 0.632807 0.122793 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3764(5) 0.5891(4) 0.16540(11) 0.0241(10) Uani 1 1 d . . . . .
C25 C 0.4716(5) 0.5165(5) 0.15878(12) 0.0287(11) Uani 1 1 d . . . . .
H25 H 0.487556 0.502576 0.138536 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5422(5) 0.4652(5) 0.18101(13) 0.0315(11) Uani 1 1 d . . . . .
H26 H 0.607580 0.418047 0.176158 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5171(5) 0.4829(5) 0.21109(13) 0.0356(13) Uani 1 1 d . . . . .
H27 H 0.565540 0.446230 0.226384 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4244(5) 0.5516(5) 0.21869(12) 0.0320(12) Uani 1 1 d . . . . .
H28 H 0.409108 0.563418 0.239063 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3519(5) 0.6047(4) 0.19590(11) 0.0262(10) Uani 1 1 d . . . . .
C30 C 0.2267(6) 0.6934(6) 0.23351(12) 0.0355(13) Uani 1 1 d . . . . .
H30A H 0.152426 0.737181 0.233978 0.053 Uiso 1 1 calc R U . . .
H30B H 0.289536 0.739145 0.244031 0.053 Uiso 1 1 calc R U . . .
H30C H 0.218741 0.616190 0.243283 0.053 Uiso 1 1 calc R U . . .
N1A N 0.3398(4) 0.2786(4) 0.12927(9) 0.0250(9) Uani 1 1 d . . . . .
N2A N 0.2605(4) 0.1846(4) 0.20332(9) 0.0265(9) Uani 1 1 d . . . . .
C1A C 0.2899(5) 0.3586(4) 0.10835(11) 0.0241(10) Uani 1 1 d . . . . .
C2A C 0.1777(5) 0.4097(4) 0.10572(11) 0.0259(10) Uani 1 1 d . . . . .
H2A H 0.120780 0.391957 0.119739 0.031 Uiso 1 1 calc R U . . .
C3A C 0.1518(5) 0.4865(4) 0.08226(12) 0.0269(10) Uani 1 1 d . . . . .
H3A H 0.075711 0.521260 0.080347 0.032 Uiso 1 1 calc R U . . .
C4A C 0.2338(4) 0.5152(4) 0.06106(11) 0.0250(10) Uani 1 1 d . . . . .
C5A C 0.3463(5) 0.4668(4) 0.06454(11) 0.0244(10) Uani 1 1 d . . . . .
H5A H 0.403898 0.487318 0.050924 0.029 Uiso 1 1 calc R U . . .
C6A C 0.3749(4) 0.3886(4) 0.08788(11) 0.0239(10) Uani 1 1 d . . . . .
C7A C 0.4813(4) 0.3248(4) 0.09703(11) 0.0230(10) Uani 1 1 d . . . . .
C8A C 0.5922(4) 0.3191(4) 0.08577(11) 0.0244(10) Uani 1 1 d . . . . .
H8A H 0.608835 0.364824 0.068727 0.029 Uiso 1 1 calc R U . . .
C9A C 0.6794(4) 0.2468(4) 0.09925(11) 0.0242(10) Uani 1 1 d . . . . .
C10A C 0.6513(5) 0.1807(5) 0.12463(12) 0.0272(11) Uani 1 1 d . . . . .
H10A H 0.710462 0.131744 0.134020 0.033 Uiso 1 1 calc R U . . .
C11A C 0.5413(5) 0.1839(5) 0.13654(12) 0.0288(11) Uani 1 1 d . . . . .
H11A H 0.524381 0.137963 0.153522 0.035 Uiso 1 1 calc R U . . .
C12A C 0.4573(4) 0.2575(4) 0.12241(11) 0.0245(10) Uani 1 1 d . . . . .
C13A C 0.2033(5) 0.5957(4) 0.03391(11) 0.0250(10) Uani 1 1 d . . . . .
C14A C 0.2242(6) 0.5271(5) 0.00496(12) 0.0331(12) Uani 1 1 d . . . . .
H14D H 0.306068 0.500177 0.005323 0.050 Uiso 1 1 calc R U . . .
H14E H 0.208119 0.579470 -0.012249 0.050 Uiso 1 1 calc R U . . .
H14F H 0.171569 0.458194 0.003394 0.050 Uiso 1 1 calc R U . . .
C15A C 0.2816(5) 0.7055(5) 0.03538(13) 0.0323(12) Uani 1 1 d . . . . .
H15D H 0.269406 0.749246 0.053836 0.048 Uiso 1 1 calc R U . . .
H15E H 0.261520 0.756730 0.018177 0.048 Uiso 1 1 calc R U . . .
H15F H 0.364158 0.681279 0.035088 0.048 Uiso 1 1 calc R U . . .
C16A C 0.0747(5) 0.6357(5) 0.03225(13) 0.0352(12) Uani 1 1 d . . . . .
H16D H 0.023304 0.565950 0.030347 0.053 Uiso 1 1 calc R U . . .
H16E H 0.059985 0.687578 0.014892 0.053 Uiso 1 1 calc R U . . .
H16F H 0.058402 0.679362 0.050458 0.053 Uiso 1 1 calc R U . . .
C17A C 0.7995(5) 0.2400(5) 0.08555(11) 0.0259(10) Uani 1 1 d . . . . .
C18A C 0.8526(5) 0.3657(5) 0.08363(13) 0.0325(12) Uani 1 1 d . . . . .
H18D H 0.797087 0.417716 0.072375 0.049 Uiso 1 1 calc R U . . .
H18E H 0.926451 0.361703 0.073508 0.049 Uiso 1 1 calc R U . . .
H18F H 0.867869 0.397563 0.103802 0.049 Uiso 1 1 calc R U . . .
C19A C 0.7827(5) 0.1872(5) 0.05388(12) 0.0313(11) Uani 1 1 d . . . . .
H19D H 0.754153 0.105233 0.055150 0.047 Uiso 1 1 calc R U . . .
H19E H 0.858054 0.187741 0.044371 0.047 Uiso 1 1 calc R U . . .
H19F H 0.725251 0.234889 0.042016 0.047 Uiso 1 1 calc R U . . .
C20A C 0.8864(5) 0.1611(5) 0.10357(13) 0.0344(12) Uani 1 1 d . . . . .
H20D H 0.899034 0.193114 0.123804 0.052 Uiso 1 1 calc R U . . .
H20E H 0.961374 0.159044 0.093908 0.052 Uiso 1 1 calc R U . . .
H20F H 0.854509 0.080340 0.104580 0.052 Uiso 1 1 calc R U . . .
C21A C 0.3163(5) 0.2366(5) 0.18163(11) 0.0264(10) Uani 1 1 d . . . . .
H21A H 0.381530 0.286951 0.186572 0.032 Uiso 1 1 calc R U . . .
C22A C 0.2803(5) 0.2183(5) 0.15134(11) 0.0259(10) Uani 1 1 d . . . . .
C23A C 0.1883(5) 0.1441(4) 0.14448(11) 0.0252(10) Uani 1 1 d . . . . .
H23A H 0.164780 0.128902 0.124185 0.030 Uiso 1 1 calc R U . . .
C24A C 0.1275(4) 0.0894(4) 0.16745(11) 0.0246(10) Uani 1 1 d . . . . .
C25A C 0.0302(5) 0.0125(5) 0.16112(12) 0.0272(10) Uani 1 1 d . . . . .
H25A H 0.005274 -0.004390 0.141008 0.033 Uiso 1 1 calc R U . . .
C26A C -0.0278(5) -0.0373(5) 0.18391(13) 0.0340(12) Uani 1 1 d . . . . .
H26A H -0.093005 -0.088353 0.179525 0.041 Uiso 1 1 calc R U . . .
C27A C 0.0085(5) -0.0134(5) 0.21373(13) 0.0344(12) Uani 1 1 d . . . . .
H27A H -0.032791 -0.048113 0.229341 0.041 Uiso 1 1 calc R U . . .
C28A C 0.1031(5) 0.0596(5) 0.22065(12) 0.0314(12) Uani 1 1 d . . . . .
H28A H 0.127049 0.074976 0.240901 0.038 Uiso 1 1 calc R U . . .
C29A C 0.1643(5) 0.1115(4) 0.19746(11) 0.0253(10) Uani 1 1 d . . . . .
C30A C 0.3039(5) 0.2076(5) 0.23460(12) 0.0349(12) Uani 1 1 d . . . . .
H30D H 0.315112 0.131850 0.245168 0.052 Uiso 1 1 calc R U . . .
H30E H 0.246276 0.255931 0.244569 0.052 Uiso 1 1 calc R U . . .
H30F H 0.379015 0.250193 0.234717 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.439(4) . ?
S1 O2 1.435(5) . ?
S1 O3 1.444(4) . ?
S1 C1S 1.822(6) . ?
F1 C1S 1.338(7) . ?
F2 C1S 1.326(8) . ?
F3 C1S 1.323(7) . ?
S1A O1A 1.439(4) . ?
S1A O2A 1.437(5) . ?
S1A O3A 1.441(4) . ?
S1A C1SA 1.824(7) . ?
F1A C1SA 1.325(7) . ?
F2A C1SA 1.337(7) . ?
F3A C1SA 1.334(7) . ?
N1 C1 1.400(7) . ?
N1 C12 1.413(6) . ?
N1 C22 1.414(6) . ?
N2 C21 1.326(7) . ?
N2 C29 1.390(7) . ?
N2 C30 1.478(7) . ?
C1 C2 1.390(7) . ?
C1 C6 1.407(7) . ?
C2 C3 1.387(8) . ?
C3 C4 1.408(7) . ?
C4 C5 1.389(7) . ?
C4 C13 1.544(7) . ?
C5 C6 1.400(7) . ?
C6 C7 1.447(7) . ?
C7 C8 1.390(7) . ?
C7 C12 1.407(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.413(7) . ?
C9 C17 1.547(7) . ?
C10 C11 1.396(7) . ?
C11 C12 1.383(7) . ?
C13 C14 1.536(7) . ?
C13 C15 1.532(7) . ?
C13 C16 1.518(7) . ?
C17 C18 1.536(8) . ?
C17 C19 1.538(7) . ?
C17 C20 1.524(8) . ?
C21 C22 1.401(7) . ?
C22 C23 1.373(7) . ?
C23 C24 1.395(7) . ?
C24 C25 1.403(8) . ?
C24 C29 1.423(7) . ?
C25 C26 1.372(8) . ?
C26 C27 1.410(8) . ?
C27 C28 1.367(8) . ?
C28 C29 1.411(7) . ?
N1A C1A 1.398(6) . ?
N1A C12A 1.409(6) . ?
N1A C22A 1.407(6) . ?
N2A C21A 1.328(7) . ?
N2A C29A 1.383(7) . ?
N2A C30A 1.485(7) . ?
C1A C2A 1.399(7) . ?
C1A C6A 1.413(7) . ?
C2A C3A 1.381(7) . ?
C3A C4A 1.409(7) . ?
C4A C5A 1.393(7) . ?
C4A C13A 1.542(7) . ?
C5A C6A 1.393(7) . ?
C6A C7A 1.447(7) . ?
C7A C8A 1.389(7) . ?
C7A C12A 1.407(7) . ?
C8A C9A 1.394(7) . ?
C9A C10A 1.412(7) . ?
C9A C17A 1.533(7) . ?
C10A C11A 1.390(7) . ?
C11A C12A 1.391(7) . ?
C13A C14A 1.541(7) . ?
C13A C15A 1.523(7) . ?
C13A C16A 1.530(7) . ?
C17A C18A 1.541(7) . ?
C17A C19A 1.543(7) . ?
C17A C20A 1.527(7) . ?
C21A C22A 1.413(7) . ?
C22A C23A 1.361(8) . ?
C23A C24A 1.415(7) . ?
C24A C25A 1.422(7) . ?
C24A C29A 1.409(7) . ?
C25A C26A 1.369(7) . ?
C26A C27A 1.404(9) . ?
C27A C28A 1.375(8) . ?
C28A C29A 1.412(7) . ?

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
_geom_angle_publ_flag
O1 S1 O3 115.0(3) . . ?
O1 S1 C1S 103.4(3) . . ?
O2 S1 O1 114.7(3) . . ?
O2 S1 O3 114.8(3) . . ?
O2 S1 C1S 104.0(3) . . ?
O3 S1 C1S 102.6(3) . . ?
F1 C1S S1 111.3(4) . . ?
F2 C1S S1 110.8(4) . . ?
F2 C1S F1 107.2(5) . . ?
F3 C1S S1 111.3(5) . . ?
F3 C1S F1 107.7(5) . . ?
F3 C1S F2 108.2(6) . . ?
O1A S1A O3A 114.9(3) . . ?
O1A S1A C1SA 103.2(3) . . ?
O2A S1A O1A 115.1(3) . . ?
O2A S1A O3A 114.9(3) . . ?
O2A S1A C1SA 103.6(3) . . ?
O3A S1A C1SA 102.7(3) . . ?
F1A C1SA S1A 112.1(5) . . ?
F1A C1SA F2A 108.0(5) . . ?
F1A C1SA F3A 107.6(5) . . ?
F2A C1SA S1A 110.9(4) . . ?
F3A C1SA S1A 111.4(4) . . ?
F3A C1SA F2A 106.6(5) . . ?
C1 N1 C12 108.4(4) . . ?
C1 N1 C22 126.0(4) . . ?
C12 N1 C22 125.0(4) . . ?
C21 N2 C29 121.7(4) . . ?
C21 N2 C30 118.6(5) . . ?
C29 N2 C30 119.8(4) . . ?
N1 C1 C6 108.7(4) . . ?
C2 C1 N1 130.5(5) . . ?
C2 C1 C6 120.7(5) . . ?
C3 C2 C1 117.6(5) . . ?
C2 C3 C4 123.3(5) . . ?
C3 C4 C13 123.2(5) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 C13 118.8(5) . . ?
C4 C5 C6 120.1(5) . . ?
C1 C6 C7 107.3(4) . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 132.4(5) . . ?
C8 C7 C6 133.2(5) . . ?
C8 C7 C12 119.7(5) . . ?
C12 C7 C6 107.2(4) . . ?
C9 C8 C7 120.4(5) . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 C17 119.1(5) . . ?
C10 C9 C17 122.6(5) . . ?
C11 C10 C9 122.6(5) . . ?
C12 C11 C10 117.2(5) . . ?
C7 C12 N1 108.4(4) . . ?
C11 C12 N1 129.8(5) . . ?
C11 C12 C7 121.7(5) . . ?
C14 C13 C4 108.5(4) . . ?
C15 C13 C4 110.5(4) . . ?
C15 C13 C14 109.2(5) . . ?
C16 C13 C4 112.3(4) . . ?
C16 C13 C14 108.1(5) . . ?
C16 C13 C15 108.2(5) . . ?
C18 C17 C9 108.9(4) . . ?
C18 C17 C19 109.1(5) . . ?
C19 C17 C9 109.8(4) . . ?
C20 C17 C9 112.4(5) . . ?
C20 C17 C18 108.1(5) . . ?
C20 C17 C19 108.5(5) . . ?
N2 C21 C22 121.8(5) . . ?
C21 C22 N1 119.2(5) . . ?
C23 C22 N1 122.1(5) . . ?
C23 C22 C21 118.7(5) . . ?
C22 C23 C24 120.4(5) . . ?
C23 C24 C25 122.2(5) . . ?
C23 C24 C29 119.7(5) . . ?
C25 C24 C29 118.1(5) . . ?
C26 C25 C24 121.2(5) . . ?
C25 C26 C27 119.7(5) . . ?
C28 C27 C26 121.4(5) . . ?
C27 C28 C29 119.1(5) . . ?
N2 C29 C24 117.7(4) . . ?
N2 C29 C28 121.8(5) . . ?
C28 C29 C24 120.5(5) . . ?
C1A N1A C12A 108.4(4) . . ?
C1A N1A C22A 126.1(4) . . ?
C22A N1A C12A 125.1(4) . . ?
C21A N2A C29A 122.0(4) . . ?
C21A N2A C30A 118.0(5) . . ?
C29A N2A C30A 120.0(4) . . ?
N1A C1A C2A 130.9(5) . . ?
N1A C1A C6A 108.8(4) . . ?
C2A C1A C6A 120.2(5) . . ?
C3A C2A C1A 118.4(5) . . ?
C2A C3A C4A 122.5(5) . . ?
C3A C4A C13A 122.7(5) . . ?
C5A C4A C3A 118.4(5) . . ?
C5A C4A C13A 118.8(4) . . ?
C4A C5A C6A 120.3(5) . . ?
C1A C6A C7A 106.9(4) . . ?
C5A C6A C1A 120.0(5) . . ?
C5A C6A C7A 133.1(5) . . ?
C8A C7A C6A 133.1(5) . . ?
C8A C7A C12A 119.5(5) . . ?
C12A C7A C6A 107.3(4) . . ?
C7A C8A C9A 120.6(5) . . ?
C8A C9A C10A 117.9(5) . . ?
C8A C9A C17A 119.0(4) . . ?
C10A C9A C17A 123.1(4) . . ?
C11A C10A C9A 123.2(5) . . ?
C10A C11A C12A 116.8(5) . . ?
C7A C12A N1A 108.5(4) . . ?
C11A C12A N1A 129.6(5) . . ?
C11A C12A C7A 121.9(5) . . ?
C14A C13A C4A 109.5(4) . . ?
C15A C13A C4A 109.7(4) . . ?
C15A C13A C14A 108.9(4) . . ?
C15A C13A C16A 108.6(4) . . ?
C16A C13A C4A 112.5(4) . . ?
C16A C13A C14A 107.4(4) . . ?
C9A C17A C18A 109.8(4) . . ?
C9A C17A C19A 108.8(4) . . ?
C18A C17A C19A 109.3(4) . . ?
C20A C17A C9A 112.5(4) . . ?
C20A C17A C18A 108.6(4) . . ?
C20A C17A C19A 107.8(4) . . ?
N2A C21A C22A 121.1(5) . . ?
N1A C22A C21A 118.8(5) . . ?
C23A C22A N1A 122.2(5) . . ?
C23A C22A C21A 119.0(5) . . ?
C22A C23A C24A 120.2(5) . . ?
C23A C24A C25A 121.8(5) . . ?
C29A C24A C23A 119.3(5) . . ?
C29A C24A C25A 118.9(5) . . ?
C26A C25A C24A 120.2(5) . . ?
C25A C26A C27A 120.4(5) . . ?
C28A C27A C26A 120.9(5) . . ?
C27A C28A C29A 119.6(5) . . ?
N2A C29A C24A 118.3(4) . . ?
N2A C29A C28A 121.7(5) . . ?
C24A C29A C28A 120.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7969(17)
2 0.2031(17)



