# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_jh_lty1_cn
_database_code_depnum_ccdc_archive 'CCDC 1470373'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2017-04-29 downloaded from the CCDC.
;
_audit_creation_date             2015-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H20 B F N6, C H4 N'
_chemical_formula_sum            'C28 H24 B F N7'
_chemical_formula_weight         488.35
_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      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                   7.5171(4)
_cell_length_b                   12.3224(6)
_cell_length_c                   13.2336(6)
_cell_angle_alpha                89.038(2)
_cell_angle_beta                 73.997(2)
_cell_angle_gamma                87.037(2)
_cell_volume                     1176.73(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7060
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.053
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             510
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.094
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3762
_reflns_number_total             5685
_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_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.900
_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     336
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.054
_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)+(0.0934P)²+0.5914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C19(H19), C16(H16), C5(H5), C18(H18), C10(H10),
 C23(H23), C17(H17), C11(H11), C12(H12), C25(H25), C24(H24)
2.c X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F -0.02617(18) 0.74926(11) 0.42455(10) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.1573(3) 0.60792(16) 0.31352(14) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.2146(2) 0.46394(16) 0.42675(14) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.2099(2) 0.64778(15) 0.48494(14) 0.0236(4) Uani 1 1 d . . . . .
N4 N 0.3615(3) 0.86692(18) 0.61613(18) 0.0374(5) Uani 1 1 d . . . . .
N5 N 0.2083(3) 0.7463(2) 0.06694(18) 0.0440(6) Uani 1 1 d . . . . .
C14 C 0.1781(3) 0.49916(19) 0.33913(17) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.2496(3) 0.69712(19) 0.56589(17) 0.0245(5) Uani 1 1 d . . . . .
C7 C 0.2965(3) 0.6149(2) 0.63368(17) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.2313(3) 0.53469(19) 0.49557(17) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.1708(3) 0.4359(2) 0.25159(18) 0.0255(5) Uani 1 1 d . . . . .
C2 C 0.2849(3) 0.51401(19) 0.59000(17) 0.0239(5) Uani 1 1 d . . . . .
C20 C 0.1538(3) 0.5102(2) 0.17192(18) 0.0278(5) Uani 1 1 d . . . . .
C21 C 0.1423(3) 0.6162(2) 0.21390(17) 0.0264(5) Uani 1 1 d . . . . .
C9 C 0.2337(3) 0.8123(2) 0.58126(18) 0.0274(5) Uani 1 1 d . . . . .
C22 C 0.1039(3) 0.7180(2) 0.16488(18) 0.0305(5) Uani 1 1 d . . . . .
N6 N 0.4078(4) 0.8477(2) 0.2952(2) 0.0542(7) Uani 1 1 d . . . . .
C6 C 0.3345(3) 0.6215(2) 0.73120(18) 0.0301(5) Uani 1 1 d . . . . .
H6 H 0.3377 0.6897 0.7629 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3185(3) 0.4175(2) 0.63905(18) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.3128 0.3489 0.6086 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3604(3) 0.4253(2) 0.73378(19) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.3854 0.3607 0.7688 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2983(4) 0.7893(2) 0.33619(19) 0.0324(6) Uani 1 1 d . . . . .
C19 C 0.1432(3) 0.4722(2) 0.0743(2) 0.0342(6) Uani 1 1 d . . . . .
H19 H 0.1353 0.5214 0.0195 0.041 Uiso 1 1 calc R . . . .
C16 C 0.1727(3) 0.3241(2) 0.2358(2) 0.0319(6) Uani 1 1 d . . . . .
H16 H 0.1838 0.2739 0.2893 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3668(3) 0.5259(2) 0.77938(18) 0.0327(6) Uani 1 1 d . . . . .
H5 H 0.3941 0.5282 0.8452 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1447(4) 0.3627(2) 0.0604(2) 0.0391(7) Uani 1 1 d . . . . .
H18 H 0.1364 0.3357 -0.0049 0.047 Uiso 1 1 calc R . . . .
C10 C 0.0883(4) 0.8859(2) 0.5811(2) 0.0334(6) Uani 1 1 d . . . . .
H10 H -0.0193 0.8712 0.5603 0.040 Uiso 1 1 calc R . . . .
C23 C -0.0438(4) 0.7923(2) 0.1943(2) 0.0387(6) Uani 1 1 d . . . . .
H23 H -0.1393 0.7925 0.2586 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1582(4) 0.2887(2) 0.1405(2) 0.0382(6) Uani 1 1 d . . . . .
H17 H 0.1572 0.2130 0.1286 0.046 Uiso 1 1 calc R . . . .
C11 C 0.1272(4) 0.9847(2) 0.6165(2) 0.0443(7) Uani 1 1 d . . . . .
H11 H 0.0505 1.0496 0.6258 0.053 Uiso 1 1 calc R . . . .
B1 B 0.1502(4) 0.7013(2) 0.3916(2) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.2966(4) 0.9714(2) 0.6354(3) 0.0494(8) Uani 1 1 d . . . . .
H12 H 0.3594 1.0268 0.6584 0.059 Uiso 1 1 calc R . . . .
C26 C 0.3974(4) 0.7059(3) 0.0172(2) 0.0560(9) Uani 1 1 d . . . . .
H26A H 0.4825 0.7393 0.0504 0.084 Uiso 1 1 calc GR . . . .
H26B H 0.4305 0.7244 -0.0578 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.4063 0.6268 0.0254 0.084 Uiso 1 1 calc GR . . . .
C25 C 0.1273(5) 0.8386(3) 0.0364(3) 0.0590(9) Uani 1 1 d . . . . .
H25 H 0.1730 0.8762 -0.0280 0.071 Uiso 1 1 calc R . . . .
C13 C 0.5549(4) 0.8323(3) 0.6032(3) 0.0604(9) Uani 1 1 d . . . . .
H13A H 0.5666 0.7528 0.6057 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.5974 0.8627 0.6599 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.6307 0.8580 0.5353 0.091 Uiso 1 1 calc GR . . . .
C24 C -0.0276(5) 0.8675(3) 0.1124(3) 0.0557(9) Uani 1 1 d . . . . .
H24 H -0.1105 0.9279 0.1106 0.067 Uiso 1 1 calc R . . . .
N7 N 0.4791(6) 1.0612(3) 0.1556(3) 0.1146(17) Uani 1 1 d . . . . .
H7A H 0.5051 1.1302 0.1529 0.138 Uiso 1 1 calc R . . . .
H7B H 0.4498 1.0270 0.2164 0.138 Uiso 1 1 calc R . . . .
C28 C 0.4851(7) 1.0009(4) 0.0549(4) 0.0910(15) Uani 1 1 d . . . . .
H28A H 0.5685 0.9382 0.0621 0.109 Uiso 1 1 calc R . . . .
H28B H 0.3600 0.9715 0.0765 0.109 Uiso 1 1 calc R . . . .


_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
F1 B1 1.380(3) . ?
N2 C14 1.388(3) . ?
N2 C21 1.355(3) . ?
N2 B1 1.549(3) . ?
N3 C14 1.324(3) . ?
N3 C1 1.306(3) . ?
N1 C8 1.350(3) . ?
N1 C1 1.404(3) . ?
N1 B1 1.553(3) . ?
N4 C9 1.383(3) . ?
N4 C12 1.355(4) . ?
N4 C13 1.458(4) . ?
N5 C22 1.367(3) . ?
N5 C26 1.458(4) . ?
N5 C25 1.369(4) . ?
C14 C15 1.422(3) . ?
C8 C7 1.436(3) . ?
C8 C9 1.431(3) . ?
C7 C2 1.397(3) . ?
C7 C6 1.401(3) . ?
C1 C2 1.430(3) . ?
C15 C20 1.413(3) . ?
C15 C16 1.396(3) . ?
C2 C3 1.390(3) . ?
C20 C21 1.417(3) . ?
C20 C19 1.406(3) . ?
C21 C22 1.455(3) . ?
C9 C10 1.384(3) . ?
C22 C23 1.375(4) . ?
N6 C27 1.136(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.372(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C27 B1 1.613(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.364(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C5 H5 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.409(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(4) . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.365(4) . ?
C12 H12 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.348(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24 0.9500 . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C28 1.525(6) . ?
C28 C28 1.409(10) 2_675 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
C14 N2 B1 122.82(18) . . ?
C21 N2 C14 109.52(19) . . ?
C21 N2 B1 127.6(2) . . ?
C1 N3 C14 119.1(2) . . ?
C8 N1 C1 109.40(18) . . ?
C8 N1 B1 128.14(19) . . ?
C1 N1 B1 122.46(18) . . ?
C9 N4 C13 126.3(2) . . ?
C12 N4 C9 108.0(2) . . ?
C12 N4 C13 123.0(3) . . ?
C22 N5 C26 125.5(2) . . ?
C22 N5 C25 108.1(2) . . ?
C25 N5 C26 124.3(3) . . ?
N2 C14 C15 107.94(19) . . ?
N3 C14 N2 124.5(2) . . ?
N3 C14 C15 127.3(2) . . ?
N1 C8 C7 108.5(2) . . ?
N1 C8 C9 123.7(2) . . ?
C9 C8 C7 127.7(2) . . ?
C2 C7 C8 107.56(19) . . ?
C2 C7 C6 120.5(2) . . ?
C6 C7 C8 131.7(2) . . ?
N3 C1 N1 124.6(2) . . ?
N3 C1 C2 127.7(2) . . ?
N1 C1 C2 107.57(19) . . ?
C20 C15 C14 106.5(2) . . ?
C16 C15 C14 132.7(2) . . ?
C16 C15 C20 120.8(2) . . ?
C7 C2 C1 107.0(2) . . ?
C3 C2 C7 121.4(2) . . ?
C3 C2 C1 131.6(2) . . ?
C15 C20 C21 107.41(19) . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 C21 132.3(2) . . ?
N2 C21 C20 108.6(2) . . ?
N2 C21 C22 124.0(2) . . ?
C20 C21 C22 127.2(2) . . ?
N4 C9 C8 122.1(2) . . ?
N4 C9 C10 107.2(2) . . ?
C10 C9 C8 130.0(2) . . ?
N5 C22 C21 121.2(2) . . ?
N5 C22 C23 107.9(2) . . ?
C23 C22 C21 130.4(2) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 C7 117.7(2) . . ?
C5 C6 H6 121.2 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.3(2) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
N6 C27 B1 177.1(3) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 C20 118.2(2) . . ?
C18 C19 H19 120.9 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 H16 121.0 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.5(2) . . ?
C17 C18 H18 119.2 . . ?
C9 C10 H10 126.0 . . ?
C9 C10 C11 108.1(2) . . ?
C11 C10 H10 126.0 . . ?
C22 C23 H23 126.3 . . ?
C22 C23 C24 107.5(3) . . ?
C24 C23 H23 126.3 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C10 C11 H11 126.5 . . ?
C12 C11 C10 107.0(2) . . ?
C12 C11 H11 126.5 . . ?
F1 B1 N2 110.71(18) . . ?
F1 B1 N1 111.26(19) . . ?
F1 B1 C27 110.9(2) . . ?
N2 B1 N1 105.51(18) . . ?
N2 B1 C27 109.32(19) . . ?
N1 B1 C27 108.99(18) . . ?
N4 C12 C11 109.6(2) . . ?
N4 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C25 H25 125.4 . . ?
C24 C25 N5 109.2(3) . . ?
C24 C25 H25 125.4 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 H24 126.3 . . ?
C25 C24 C23 107.4(3) . . ?
C25 C24 H24 126.3 . . ?
H7A N7 H7B 120.0 . . ?
C28 N7 H7A 120.0 . . ?
C28 N7 H7B 120.0 . . ?
N7 C28 H28A 99.0 . . ?
N7 C28 H28B 99.0 . . ?
C28 C28 N7 150.6(6) 2_675 . ?
C28 C28 H28A 99.0 2_675 . ?
C28 C28 H28B 99.0 2_675 . ?
H28A C28 H28B 103.9 . . ?

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
N2 C14 C15 C20 2.6(2) . . . . ?
N2 C14 C15 C16 -175.5(2) . . . . ?
N2 C21 C22 N5 131.2(3) . . . . ?
N2 C21 C22 C23 -58.8(4) . . . . ?
N3 C14 C15 C20 -171.7(2) . . . . ?
N3 C14 C15 C16 10.1(4) . . . . ?
N3 C1 C2 C7 175.7(2) . . . . ?
N3 C1 C2 C3 -5.9(4) . . . . ?
N1 C8 C7 C2 0.4(2) . . . . ?
N1 C8 C7 C6 -174.5(2) . . . . ?
N1 C8 C9 N4 -140.8(2) . . . . ?
N1 C8 C9 C10 49.7(4) . . . . ?
N1 C1 C2 C7 -0.6(2) . . . . ?
N1 C1 C2 C3 177.8(2) . . . . ?
N4 C9 C10 C11 -0.4(3) . . . . ?
N5 C22 C23 C24 -0.3(3) . . . . ?
N5 C25 C24 C23 1.0(4) . . . . ?
C14 N2 C21 C20 -0.1(3) . . . . ?
C14 N2 C21 C22 174.8(2) . . . . ?
C14 N2 B1 F1 -109.3(2) . . . . ?
C14 N2 B1 N1 11.2(3) . . . . ?
C14 N2 B1 C27 128.2(2) . . . . ?
C14 N3 C1 N1 1.3(3) . . . . ?
C14 N3 C1 C2 -174.4(2) . . . . ?
C14 C15 C20 C21 -2.7(2) . . . . ?
C14 C15 C20 C19 180.0(2) . . . . ?
C14 C15 C16 C17 178.1(2) . . . . ?
C8 N1 C1 N3 -175.6(2) . . . . ?
C8 N1 C1 C2 0.9(2) . . . . ?
C8 N1 B1 F1 -69.7(3) . . . . ?
C8 N1 B1 N2 170.2(2) . . . . ?
C8 N1 B1 C27 52.9(3) . . . . ?
C8 C7 C2 C1 0.1(2) . . . . ?
C8 C7 C2 C3 -178.5(2) . . . . ?
C8 C7 C6 C5 176.9(2) . . . . ?
C8 C9 C10 C11 170.3(3) . . . . ?
C7 C8 C9 N4 43.6(4) . . . . ?
C7 C8 C9 C10 -126.0(3) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
C1 N3 C14 N2 0.6(3) . . . . ?
C1 N3 C14 C15 174.1(2) . . . . ?
C1 N1 C8 C7 -0.8(2) . . . . ?
C1 N1 C8 C9 -177.2(2) . . . . ?
C1 N1 B1 F1 110.7(2) . . . . ?
C1 N1 B1 N2 -9.4(3) . . . . ?
C1 N1 B1 C27 -126.7(2) . . . . ?
C1 C2 C3 C4 -177.0(2) . . . . ?
C15 C20 C21 N2 1.8(3) . . . . ?
C15 C20 C21 C22 -172.9(2) . . . . ?
C15 C20 C19 C18 1.8(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C2 C7 C6 C5 2.6(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C20 C15 C16 C17 0.2(3) . . . . ?
C20 C21 C22 N5 -54.8(4) . . . . ?
C20 C21 C22 C23 115.2(3) . . . . ?
C20 C19 C18 C17 -0.6(4) . . . . ?
C21 N2 C14 N3 173.0(2) . . . . ?
C21 N2 C14 C15 -1.6(2) . . . . ?
C21 N2 B1 F1 69.6(3) . . . . ?
C21 N2 B1 N1 -170.0(2) . . . . ?
C21 N2 B1 C27 -52.9(3) . . . . ?
C21 C20 C19 C18 -174.8(2) . . . . ?
C21 C22 C23 C24 -171.3(3) . . . . ?
C9 N4 C12 C11 1.7(4) . . . . ?
C9 C8 C7 C2 176.6(2) . . . . ?
C9 C8 C7 C6 1.7(4) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C22 N5 C25 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C6 C7 C2 C1 175.7(2) . . . . ?
C6 C7 C2 C3 -2.9(3) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C19 C20 C21 N2 178.7(2) . . . . ?
C19 C20 C21 C22 4.0(4) . . . . ?
C19 C18 C17 C16 -0.8(4) . . . . ?
C16 C15 C20 C21 175.7(2) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
C10 C11 C12 N4 -1.9(4) . . . . ?
B1 N2 C14 N3 -8.0(3) . . . . ?
B1 N2 C14 C15 177.47(19) . . . . ?
B1 N2 C21 C20 -179.1(2) . . . . ?
B1 N2 C21 C22 -4.2(4) . . . . ?
B1 N1 C8 C7 179.5(2) . . . . ?
B1 N1 C8 C9 3.1(4) . . . . ?
B1 N1 C1 N3 4.1(3) . . . . ?
B1 N1 C1 C2 -179.39(19) . . . . ?
C12 N4 C9 C8 -172.4(2) . . . . ?
C12 N4 C9 C10 -0.7(3) . . . . ?
C26 N5 C22 C21 -23.4(4) . . . . ?
C26 N5 C22 C23 164.6(3) . . . . ?
C26 N5 C25 C24 -165.2(3) . . . . ?
C25 N5 C22 C21 172.9(3) . . . . ?
C25 N5 C22 C23 0.9(3) . . . . ?
C13 N4 C9 C8 25.8(4) . . . . ?
C13 N4 C9 C10 -162.5(3) . . . . ?
C13 N4 C12 C11 164.2(3) . . . . ?

_olex2_date_sample_data_collection 2015-10-08
_olex2_date_sample_submission    2015-10-07
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre with two-component glue'
_olex2_submission_original_sample_id LTY1-CN
_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_jh_lty_2_ligand_0m
_database_code_depnum_ccdc_archive 'CCDC 1470375'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2017-04-29 downloaded from the CCDC.
;
_audit_creation_date             2015-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N5'
_chemical_formula_sum            'C34 H25 N5'
_chemical_formula_weight         503.59
_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                   9.0354(4)
_cell_length_b                   11.8886(5)
_cell_length_c                   13.4146(6)
_cell_angle_alpha                102.045(3)
_cell_angle_beta                 108.397(3)
_cell_angle_gamma                99.521(3)
_cell_volume                     1295.03(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.590
_cell_measurement_theta_min      2.413
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9198
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'crystallized from dichloromethane'
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.097
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14241
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.192
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2764
_reflns_number_total             4623
_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_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.923
_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)+(0.0403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H3)=1-FVAR(1)
 Sof(H1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13),
  C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27),
 C29(H29), C30(H30), C31(H31), C32(H32)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_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 0.47395(17) 0.37883(14) 0.85744(12) 0.0322(4) Uani 1 1 d . . . . .
H1 H 0.5213 0.4205 0.8239 0.039 Uiso 0.18(2) 1 calc R . P . .
N2 N 0.73565(18) 0.27684(13) 0.81768(12) 0.0337(4) Uani 1 1 d . . . . .
N3 N 0.41898(17) 0.55579(14) 0.76750(12) 0.0333(4) Uani 1 1 d . . . . .
H3 H 0.4736 0.5011 0.7652 0.040 Uiso 0.82(2) 1 calc R . P . .
N4 N 0.48079(17) 0.67977(13) 0.55323(12) 0.0338(4) Uani 1 1 d . . . . .
N5 N 0.28292(17) 0.49120(14) 0.88235(12) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.3521(2) 0.40399(17) 0.89537(14) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.3088(2) 0.31564(16) 0.94781(14) 0.0323(5) Uani 1 1 d . . . . .
C3 C 0.1972(2) 0.29833(18) 0.99702(16) 0.0418(5) Uani 1 1 d . . . . .
H3A H 0.1296 0.3510 1.0016 0.050 Uiso 1 1 calc R . . . .
C4 C 0.1866(3) 0.2021(2) 1.03951(17) 0.0520(6) Uani 1 1 d . . . . .
H4 H 0.1102 0.1884 1.0734 0.062 Uiso 1 1 calc R . . . .
C5 C 0.2850(3) 0.1252(2) 1.03369(17) 0.0519(6) Uani 1 1 d . . . . .
H5 H 0.2760 0.0603 1.0643 0.062 Uiso 1 1 calc R . . . .
C6 C 0.3962(3) 0.14178(19) 0.98394(16) 0.0444(6) Uani 1 1 d . . . . .
H6 H 0.4644 0.0894 0.9803 0.053 Uiso 1 1 calc R . . . .
C7 C 0.4057(2) 0.23684(17) 0.93944(15) 0.0338(5) Uani 1 1 d . . . . .
C8 C 0.5044(2) 0.28103(17) 0.88142(15) 0.0327(5) Uani 1 1 d . . . . .
C9 C 0.6118(2) 0.22116(17) 0.84423(15) 0.0337(5) Uani 1 1 d . . . . .
C10 C 0.5947(2) 0.10160(17) 0.81338(16) 0.0397(5) Uani 1 1 d . . . . .
H10 H 0.5198 0.0431 0.8236 0.048 Uiso 1 1 calc R . . . .
C11 C 0.7074(2) 0.07956(17) 0.76353(16) 0.0365(5) Uani 1 1 d . . . . .
C12 C 0.7412(2) -0.02380(18) 0.71317(17) 0.0464(6) Uani 1 1 d . . . . .
H12 H 0.6838 -0.0999 0.7097 0.056 Uiso 1 1 calc R . . . .
C13 C 0.8584(2) -0.01268(19) 0.66918(17) 0.0486(6) Uani 1 1 d . . . . .
H13 H 0.8808 -0.0820 0.6333 0.058 Uiso 1 1 calc R . . . .
C14 C 0.9455(2) 0.0989(2) 0.67622(18) 0.0489(6) Uani 1 1 d . . . . .
H14 H 1.0270 0.1038 0.6455 0.059 Uiso 1 1 calc R . . . .
C15 C 0.9172(2) 0.20206(18) 0.72628(16) 0.0422(5) Uani 1 1 d . . . . .
H15 H 0.9782 0.2778 0.7317 0.051 Uiso 1 1 calc R . . . .
C16 C 0.7948(2) 0.19035(17) 0.76865(15) 0.0337(5) Uani 1 1 d . . . . .
C17 C 0.8070(2) 0.40326(17) 0.84824(17) 0.0455(6) Uani 1 1 d . . . . .
H17A H 0.9228 0.4171 0.8630 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.7897 0.4424 0.9141 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.7567 0.4359 0.7883 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.3194(2) 0.56530(17) 0.82596(15) 0.0320(5) Uani 1 1 d . . . . .
C19 C 0.2607(2) 0.66646(17) 0.81135(15) 0.0327(5) Uani 1 1 d . . . . .
C20 C 0.1654(2) 0.72551(17) 0.85745(16) 0.0398(5) Uani 1 1 d . . . . .
H20 H 0.1189 0.6943 0.9035 0.048 Uiso 1 1 calc R . . . .
C21 C 0.1413(2) 0.82891(19) 0.83433(18) 0.0471(6) Uani 1 1 d . . . . .
H21 H 0.0770 0.8698 0.8649 0.057 Uiso 1 1 calc R . . . .
C22 C 0.2089(2) 0.87674(18) 0.76673(17) 0.0442(6) Uani 1 1 d . . . . .
H22 H 0.1903 0.9495 0.7533 0.053 Uiso 1 1 calc R . . . .
C23 C 0.3006(2) 0.82079(17) 0.71994(16) 0.0382(5) Uani 1 1 d . . . . .
H23 H 0.3456 0.8534 0.6739 0.046 Uiso 1 1 calc R . . . .
C24 C 0.3268(2) 0.71355(17) 0.74156(15) 0.0324(5) Uani 1 1 d . . . . .
C25 C 0.4240(2) 0.64024(17) 0.71350(15) 0.0316(5) Uani 1 1 d . . . . .
C26 C 0.5253(2) 0.64702(16) 0.64953(15) 0.0314(5) Uani 1 1 d . . . . .
C27 C 0.6761(2) 0.62853(16) 0.67207(15) 0.0350(5) Uani 1 1 d . . . . .
H27 H 0.7349 0.6055 0.7335 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7295(2) 0.64988(16) 0.58745(15) 0.0339(5) Uani 1 1 d . . . . .
C29 C 0.8700(2) 0.64693(18) 0.56556(17) 0.0457(6) Uani 1 1 d . . . . .
H29 H 0.9565 0.6255 0.6132 0.055 Uiso 1 1 calc R . . . .
C30 C 0.8808(3) 0.6757(2) 0.47366(18) 0.0544(7) Uani 1 1 d . . . . .
H30 H 0.9760 0.6737 0.4580 0.065 Uiso 1 1 calc R . . . .
C31 C 0.7563(3) 0.7074(2) 0.40333(17) 0.0525(6) Uani 1 1 d . . . . .
H31 H 0.7680 0.7273 0.3407 0.063 Uiso 1 1 calc R . . . .
C32 C 0.6159(2) 0.71087(18) 0.42237(16) 0.0430(6) Uani 1 1 d . . . . .
H32 H 0.5303 0.7324 0.3741 0.052 Uiso 1 1 calc R . . . .
C33 C 0.6046(2) 0.68177(16) 0.51427(15) 0.0337(5) Uani 1 1 d . . . . .
C34 C 0.3201(2) 0.68124(19) 0.48661(16) 0.0472(6) Uani 1 1 d . . . . .
H34A H 0.2869 0.6240 0.4147 0.071 Uiso 1 1 calc GR . . . .
H34B H 0.3201 0.7610 0.4777 0.071 Uiso 1 1 calc GR . . . .
H34C H 0.2447 0.6597 0.5225 0.071 Uiso 1 1 calc GR . . . .


_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 H1 0.8800 . ?
N1 C1 1.400(2) . ?
N1 C8 1.318(2) . ?
N2 C9 1.386(2) . ?
N2 C16 1.378(2) . ?
N2 C17 1.448(2) . ?
N3 H3 0.8800 . ?
N3 C18 1.371(2) . ?
N3 C25 1.358(2) . ?
N4 C26 1.384(2) . ?
N4 C33 1.375(2) . ?
N4 C34 1.450(2) . ?
N5 C1 1.310(2) . ?
N5 C18 1.340(2) . ?
C1 C2 1.448(3) . ?
C2 C3 1.379(3) . ?
C2 C7 1.395(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 C8 1.460(3) . ?
C8 C9 1.443(2) . ?
C9 C10 1.363(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(2) . ?
C11 C12 1.403(2) . ?
C11 C16 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.418(2) . ?
C19 C20 1.404(2) . ?
C19 C24 1.417(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(2) . ?
C24 C25 1.413(2) . ?
C25 C26 1.443(2) . ?
C26 C27 1.365(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.418(2) . ?
C28 C29 1.395(2) . ?
C28 C33 1.407(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 H1 126.5 . . ?
C8 N1 H1 126.5 . . ?
C8 N1 C1 107.06(16) . . ?
C9 N2 C17 126.85(15) . . ?
C16 N2 C9 108.02(16) . . ?
C16 N2 C17 124.66(16) . . ?
C18 N3 H3 123.8 . . ?
C25 N3 H3 123.8 . . ?
C25 N3 C18 112.44(16) . . ?
C26 N4 C34 127.13(16) . . ?
C33 N4 C26 108.47(15) . . ?
C33 N4 C34 122.52(16) . . ?
C1 N5 C18 122.33(16) . . ?
N1 C1 C2 109.52(16) . . ?
N5 C1 N1 125.65(18) . . ?
N5 C1 C2 124.78(17) . . ?
C3 C2 C1 133.18(18) . . ?
C3 C2 C7 120.8(2) . . ?
C7 C2 C1 106.05(17) . . ?
C2 C3 H3A 121.0 . . ?
C2 C3 C4 118.1(2) . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(2) . . ?
C7 C6 H6 120.9 . . ?
C2 C7 C8 105.52(18) . . ?
C6 C7 C2 120.75(19) . . ?
C6 C7 C8 133.72(19) . . ?
N1 C8 C7 111.84(17) . . ?
N1 C8 C9 122.59(18) . . ?
C9 C8 C7 125.32(19) . . ?
N2 C9 C8 124.01(18) . . ?
C10 C9 N2 108.71(16) . . ?
C10 C9 C8 126.54(19) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.27(18) . . ?
C11 C10 H10 125.9 . . ?
C12 C11 C10 134.0(2) . . ?
C16 C11 C10 106.44(16) . . ?
C16 C11 C12 119.52(19) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.94(19) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 121.6 . . ?
C14 C15 C16 116.9(2) . . ?
C16 C15 H15 121.6 . . ?
N2 C16 C11 108.53(17) . . ?
N2 C16 C15 129.45(19) . . ?
C15 C16 C11 122.00(17) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 105.88(17) . . ?
N5 C18 N3 126.30(17) . . ?
N5 C18 C19 127.79(17) . . ?
C20 C19 C18 132.17(19) . . ?
C20 C19 C24 120.05(18) . . ?
C24 C19 C18 107.62(16) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.1(2) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.92(19) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.25(19) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C19 120.37(17) . . ?
C23 C24 C25 132.00(19) . . ?
C25 C24 C19 107.38(18) . . ?
N3 C25 C24 106.62(17) . . ?
N3 C25 C26 120.85(16) . . ?
C24 C25 C26 132.36(19) . . ?
N4 C26 C25 122.54(16) . . ?
C27 C26 N4 109.03(17) . . ?
C27 C26 C25 128.38(18) . . ?
C26 C27 H27 126.1 . . ?
C26 C27 C28 107.82(17) . . ?
C28 C27 H27 126.1 . . ?
C29 C28 C27 134.77(19) . . ?
C29 C28 C33 118.61(18) . . ?
C33 C28 C27 106.62(16) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(2) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(2) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 121.3 . . ?
C31 C32 C33 117.30(19) . . ?
C33 C32 H32 121.3 . . ?
N4 C33 C28 108.05(16) . . ?
N4 C33 C32 129.30(18) . . ?
C32 C33 C28 122.64(18) . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
N1 C1 C2 C3 -179.24(19) . . . . ?
N1 C1 C2 C7 -0.60(19) . . . . ?
N1 C8 C9 N2 25.1(3) . . . . ?
N1 C8 C9 C10 -143.9(2) . . . . ?
N2 C9 C10 C11 -1.4(2) . . . . ?
N3 C18 C19 C20 -174.25(18) . . . . ?
N3 C18 C19 C24 0.99(19) . . . . ?
N3 C25 C26 N4 144.68(18) . . . . ?
N3 C25 C26 C27 -38.0(3) . . . . ?
N4 C26 C27 C28 -0.1(2) . . . . ?
N5 C1 C2 C3 -1.5(3) . . . . ?
N5 C1 C2 C7 177.13(16) . . . . ?
N5 C18 C19 C20 7.5(3) . . . . ?
N5 C18 C19 C24 -177.28(17) . . . . ?
C1 N1 C8 C7 -1.28(19) . . . . ?
C1 N1 C8 C9 173.21(16) . . . . ?
C1 N5 C18 N3 6.0(3) . . . . ?
C1 N5 C18 C19 -176.02(17) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C1 C2 C7 C6 178.79(17) . . . . ?
C1 C2 C7 C8 -0.15(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C7 C8 N1 0.9(2) . . . . ?
C2 C7 C8 C9 -173.40(17) . . . . ?
C3 C2 C7 C6 -2.4(3) . . . . ?
C3 C2 C7 C8 178.70(16) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C2 1.9(3) . . . . ?
C5 C6 C7 C8 -179.5(2) . . . . ?
C6 C7 C8 N1 -177.8(2) . . . . ?
C6 C7 C8 C9 7.9(3) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C7 C8 C9 N2 -161.12(17) . . . . ?
C7 C8 C9 C10 29.8(3) . . . . ?
C8 N1 C1 N5 -176.53(17) . . . . ?
C8 N1 C1 C2 1.17(19) . . . . ?
C8 C9 C10 C11 169.05(18) . . . . ?
C9 N2 C16 C11 0.4(2) . . . . ?
C9 N2 C16 C15 178.81(19) . . . . ?
C9 C10 C11 C12 -177.1(2) . . . . ?
C9 C10 C11 C16 1.6(2) . . . . ?
C10 C11 C12 C13 177.8(2) . . . . ?
C10 C11 C16 N2 -1.2(2) . . . . ?
C10 C11 C16 C15 -179.78(17) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C12 C11 C16 N2 177.72(17) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 N2 -176.56(19) . . . . ?
C14 C15 C16 C11 1.7(3) . . . . ?
C16 N2 C9 C8 -170.11(17) . . . . ?
C16 N2 C9 C10 0.6(2) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C17 N2 C9 C8 17.6(3) . . . . ?
C17 N2 C9 C10 -171.68(17) . . . . ?
C17 N2 C16 C11 172.91(17) . . . . ?
C17 N2 C16 C15 -8.7(3) . . . . ?
C18 N3 C25 C24 2.6(2) . . . . ?
C18 N3 C25 C26 178.41(15) . . . . ?
C18 N5 C1 N1 2.5(3) . . . . ?
C18 N5 C1 C2 -174.85(17) . . . . ?
C18 C19 C20 C21 173.78(19) . . . . ?
C18 C19 C24 C23 -174.51(16) . . . . ?
C18 C19 C24 C25 0.5(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C19 C24 C25 N3 -1.8(2) . . . . ?
C19 C24 C25 C26 -176.98(18) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
C20 C19 C24 C25 176.43(16) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C19 -0.8(3) . . . . ?
C22 C23 C24 C25 -174.34(19) . . . . ?
C23 C24 C25 N3 172.39(18) . . . . ?
C23 C24 C25 C26 -2.8(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
C24 C25 C26 N4 -40.7(3) . . . . ?
C24 C25 C26 C27 136.6(2) . . . . ?
C25 N3 C18 N5 176.06(17) . . . . ?
C25 N3 C18 C19 -2.2(2) . . . . ?
C25 C26 C27 C28 -177.70(18) . . . . ?
C26 N4 C33 C28 -0.1(2) . . . . ?
C26 N4 C33 C32 -178.89(19) . . . . ?
C26 C27 C28 C29 179.2(2) . . . . ?
C26 C27 C28 C33 0.1(2) . . . . ?
C27 C28 C29 C30 -178.9(2) . . . . ?
C27 C28 C33 N4 0.0(2) . . . . ?
C27 C28 C33 C32 178.91(18) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C28 C33 N4 -179.30(16) . . . . ?
C29 C28 C33 C32 -0.4(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 N4 178.85(18) . . . . ?
C31 C32 C33 C28 0.2(3) . . . . ?
C33 N4 C26 C25 177.88(16) . . . . ?
C33 N4 C26 C27 0.1(2) . . . . ?
C33 C28 C29 C30 0.2(3) . . . . ?
C34 N4 C26 C25 -17.6(3) . . . . ?
C34 N4 C26 C27 164.66(17) . . . . ?
C34 N4 C33 C28 -165.48(17) . . . . ?
C34 N4 C33 C32 15.7(3) . . . . ?

_olex2_date_sample_data_collection 2015-10-28
_olex2_date_sample_submission    2015-09-28
_olex2_exptl_crystal_mounting_method 'mounted on a glas fiber with epoxy'
_olex2_submission_original_sample_id LTY-2-ligand
_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_jh_lty_3
_database_code_depnum_ccdc_archive 'CCDC 1470376'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2017-04-29 downloaded from the CCDC.
;
_audit_creation_date             2015-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 B F2 N3 S2 Si2'
_chemical_formula_sum            'C30 H30 B F2 N3 S2 Si2'
_chemical_formula_weight         601.68
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.3714(19)
_cell_length_b                   11.612(2)
_cell_length_c                   13.514(3)
_cell_angle_alpha                104.995(7)
_cell_angle_beta                 111.124(6)
_cell_angle_gamma                91.603(7)
_cell_volume                     1453.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.191
_cell_measurement_theta_min      2.612
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was crystallised by sublimation'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22037
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.687
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4972
_reflns_number_total             6984
_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_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.034
_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)+(0.0527P)²+0.2179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1125
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C18(H18), C19(H19),
 C20(H20), C21(H21), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
H3 H -0.0464 0.2432 -0.0721 0.049 Uiso 1 1 calc R . . . .
H4 H -0.2833 0.2197 -0.1797 0.055 Uiso 1 1 calc R . . . .
H5 H -0.4274 0.3495 -0.1266 0.052 Uiso 1 1 calc R . . . .
H6 H -0.3410 0.5079 0.0349 0.047 Uiso 1 1 calc R . . . .
H10 H 0.0292 0.6885 0.4087 0.043 Uiso 1 1 calc R . . . .
H11 H -0.0930 0.8561 0.4575 0.045 Uiso 1 1 calc R . . . .
H13A H -0.3592 0.9567 0.1185 0.081 Uiso 1 1 calc GR . . . .
H13B H -0.4801 1.0184 0.1508 0.081 Uiso 1 1 calc GR . . . .
H13C H -0.4911 0.8749 0.1108 0.081 Uiso 1 1 calc GR . . . .
H14A H -0.5009 0.8339 0.3264 0.071 Uiso 1 1 calc GR . . . .
H14B H -0.5253 0.9722 0.3532 0.071 Uiso 1 1 calc GR . . . .
H14C H -0.4025 0.9280 0.4412 0.071 Uiso 1 1 calc GR . . . .
H15A H -0.1910 1.0973 0.4611 0.078 Uiso 1 1 calc GR . . . .
H15B H -0.2786 1.1603 0.3704 0.078 Uiso 1 1 calc GR . . . .
H15C H -0.1439 1.1017 0.3615 0.078 Uiso 1 1 calc GR . . . .
H18 H 0.4194 0.2611 0.0716 0.050 Uiso 1 1 calc R . . . .
H19 H 0.6549 0.2450 0.1159 0.056 Uiso 1 1 calc R . . . .
H20 H 0.8226 0.3721 0.2767 0.056 Uiso 1 1 calc R . . . .
H21 H 0.7600 0.5198 0.3973 0.049 Uiso 1 1 calc R . . . .
H25 H 0.3768 0.6726 0.5266 0.042 Uiso 1 1 calc R . . . .
H26 H 0.5376 0.8151 0.6961 0.044 Uiso 1 1 calc R . . . .
H28A H 0.8994 0.9953 0.6342 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.9555 1.0830 0.7581 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.7929 1.0637 0.6819 0.071 Uiso 1 1 calc GR . . . .
H29A H 0.7229 0.9841 0.8594 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.8857 1.0049 0.9351 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.7957 0.8767 0.9016 0.078 Uiso 1 1 calc GR . . . .
H30A H 0.9926 0.7548 0.8101 0.085 Uiso 1 1 calc GR . . . .
H30B H 1.0872 0.8761 0.8295 0.085 Uiso 1 1 calc GR . . . .
H30C H 1.0166 0.7838 0.7080 0.085 Uiso 1 1 calc GR . . . .
B1 B 0.2098(2) 0.5828(2) 0.31899(18) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.0832(2) 0.42825(17) 0.12882(16) 0.0335(4) Uani 1 1 d . . . . .
C2 C -0.0525(2) 0.39150(17) 0.04666(16) 0.0346(4) Uani 1 1 d . . . . .
C3 C -0.1051(2) 0.29688(19) -0.05017(17) 0.0412(5) Uani 1 1 d . . . . .
C4 C -0.2447(2) 0.2837(2) -0.11289(18) 0.0459(6) Uani 1 1 d . . . . .
C5 C -0.3310(2) 0.36163(19) -0.08116(17) 0.0434(5) Uani 1 1 d . . . . .
C6 C -0.2808(2) 0.45537(19) 0.01375(17) 0.0390(5) Uani 1 1 d . . . . .
C7 C -0.1385(2) 0.47169(17) 0.07877(16) 0.0334(4) Uani 1 1 d . . . . .
C8 C -0.0520(2) 0.55632(17) 0.18168(16) 0.0330(4) Uani 1 1 d . . . . .
C9 C -0.0943(2) 0.65652(17) 0.24443(16) 0.0325(4) Uani 1 1 d . . . . .
C10 C -0.0451(2) 0.71257(18) 0.35567(17) 0.0359(5) Uani 1 1 d . . . . .
C11 C -0.1154(2) 0.80877(19) 0.38318(17) 0.0379(5) Uani 1 1 d . . . . .
C12 C -0.2183(2) 0.82996(18) 0.29613(17) 0.0363(5) Uani 1 1 d . . . . .
C13 C -0.4271(3) 0.9499(2) 0.15234(19) 0.0543(6) Uani 1 1 d . . . . .
C14 C -0.4548(2) 0.9171(2) 0.3622(2) 0.0474(6) Uani 1 1 d . . . . .
C15 C -0.2240(2) 1.0941(2) 0.3826(2) 0.0522(6) Uani 1 1 d . . . . .
C16 C 0.3171(2) 0.43057(17) 0.20665(16) 0.0336(4) Uani 1 1 d . . . . .
C17 C 0.4500(2) 0.40103(17) 0.20973(16) 0.0350(4) Uani 1 1 d . . . . .
C18 C 0.4878(2) 0.31318(19) 0.13736(18) 0.0414(5) Uani 1 1 d . . . . .
C19 C 0.6264(3) 0.3044(2) 0.16399(19) 0.0463(6) Uani 1 1 d . . . . .
C20 C 0.7269(3) 0.3807(2) 0.26025(19) 0.0464(5) Uani 1 1 d . . . . .
C21 C 0.6907(2) 0.46806(19) 0.33180(19) 0.0409(5) Uani 1 1 d . . . . .
C22 C 0.5495(2) 0.47914(18) 0.30614(16) 0.0338(4) Uani 1 1 d . . . . .
C23 C 0.4748(2) 0.55496(17) 0.36212(16) 0.0311(4) Uani 1 1 d . . . . .
C24 C 0.5326(2) 0.64304(17) 0.46788(16) 0.0314(4) Uani 1 1 d . . . . .
C25 C 0.4724(2) 0.69229(18) 0.54062(16) 0.0347(4) Uani 1 1 d . . . . .
C26 C 0.5648(2) 0.77446(18) 0.63764(17) 0.0364(5) Uani 1 1 d . . . . .
C27 C 0.6973(2) 0.79180(17) 0.64176(16) 0.0337(4) Uani 1 1 d . . . . .
C28 C 0.8776(2) 1.02475(19) 0.7004(2) 0.0475(6) Uani 1 1 d . . . . .
C29 C 0.8087(3) 0.9465(2) 0.87648(18) 0.0522(6) Uani 1 1 d . . . . .
C30 C 1.0046(2) 0.8189(2) 0.7778(2) 0.0565(7) Uani 1 1 d . . . . .
N1 N 0.07966(17) 0.52674(13) 0.21033(13) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.33545(17) 0.52466(13) 0.29951(13) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.19680(18) 0.38214(14) 0.12670(13) 0.0346(4) Uani 1 1 d . . . . .
F1 F 0.23323(11) 0.70435(9) 0.34077(9) 0.0335(3) Uani 1 1 d . . . . .
F2 F 0.18765(12) 0.55172(10) 0.40351(9) 0.0373(3) Uani 1 1 d . . . . .
Si1 Si -0.33441(6) 0.94923(5) 0.29768(5) 0.03799(15) Uani 1 1 d . . . . .
Si2 Si 0.84944(6) 0.89757(5) 0.75126(5) 0.03696(15) Uani 1 1 d . . . . .
S1 S -0.22798(6) 0.72719(5) 0.17700(4) 0.04077(14) Uani 1 1 d . . . . .
S2 S 0.70629(5) 0.70208(5) 0.52368(4) 0.03893(14) Uani 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
C1 C2 1.411(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.403(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(3) . ?
C7 C8 1.431(3) . ?
C8 C9 1.432(3) . ?
C9 C10 1.366(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 C17 1.418(3) . ?
C17 C18 1.390(3) . ?
C17 C22 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(3) . ?
C22 C23 1.436(3) . ?
C23 C24 1.428(3) . ?
C24 C25 1.361(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 B1 1.559(3) . ?
N1 C1 1.379(2) . ?
N1 C8 1.359(2) . ?
N2 B1 1.558(3) . ?
N2 C16 1.383(2) . ?
N2 C23 1.366(2) . ?
N3 C1 1.314(3) . ?
N3 C16 1.310(2) . ?
F1 B1 1.360(2) . ?
F2 B1 1.373(2) . ?
Si1 C12 1.861(2) . ?
Si1 C13 1.852(2) . ?
Si1 C14 1.840(2) . ?
Si1 C15 1.845(2) . ?
Si2 C27 1.859(2) . ?
Si2 C28 1.839(2) . ?
Si2 C29 1.843(2) . ?
Si2 C30 1.841(2) . ?
S1 C9 1.722(2) . ?
S1 C12 1.706(2) . ?
S2 C24 1.723(2) . ?
S2 C27 1.701(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
N2 B1 N1 106.09(15) . . ?
F1 B1 N1 111.13(17) . . ?
F1 B1 N2 110.10(16) . . ?
F1 B1 F2 111.45(17) . . ?
F2 B1 N1 107.97(16) . . ?
F2 B1 N2 109.95(16) . . ?
N1 C1 C2 108.60(18) . . ?
N3 C1 C2 126.59(18) . . ?
N3 C1 N1 124.71(18) . . ?
C3 C2 C1 131.5(2) . . ?
C3 C2 C7 121.44(19) . . ?
C7 C2 C1 107.07(17) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C4 C3 C2 117.5(2) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.7(2) . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(2) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C8 106.81(18) . . ?
C6 C7 C2 119.82(18) . . ?
C6 C7 C8 133.3(2) . . ?
C7 C8 C9 126.64(19) . . ?
N1 C8 C7 108.36(17) . . ?
N1 C8 C9 124.99(17) . . ?
C8 C9 S1 119.62(15) . . ?
C10 C9 C8 131.1(2) . . ?
C10 C9 S1 109.28(16) . . ?
C9 C10 H10 123.6 . . ?
C9 C10 C11 112.89(19) . . ?
C11 C10 H10 123.6 . . ?
C10 C11 H11 122.4 . . ?
C12 C11 H11 122.4 . . ?
C12 C11 C10 115.14(19) . . ?
C11 C12 Si1 128.37(16) . . ?
C11 C12 S1 108.91(16) . . ?
S1 C12 Si1 122.73(12) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
N2 C16 C17 108.67(17) . . ?
N3 C16 C17 126.19(19) . . ?
N3 C16 N2 125.03(19) . . ?
C18 C17 C16 131.1(2) . . ?
C18 C17 C22 121.8(2) . . ?
C22 C17 C16 107.13(17) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C19 C18 C17 117.7(2) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(2) . . ?
C22 C21 H21 120.8 . . ?
C17 C22 C23 107.01(18) . . ?
C21 C22 C17 119.42(19) . . ?
C21 C22 C23 133.50(19) . . ?
C24 C23 C22 127.02(18) . . ?
N2 C23 C22 108.34(17) . . ?
N2 C23 C24 124.55(18) . . ?
C23 C24 S2 120.55(15) . . ?
C25 C24 C23 130.48(19) . . ?
C25 C24 S2 108.96(15) . . ?
C24 C25 H25 123.3 . . ?
C24 C25 C26 113.50(18) . . ?
C26 C25 H25 123.3 . . ?
C25 C26 H26 122.7 . . ?
C27 C26 H26 122.7 . . ?
C27 C26 C25 114.56(19) . . ?
C26 C27 Si2 128.69(16) . . ?
C26 C27 S2 109.04(15) . . ?
S2 C27 Si2 122.23(12) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
C1 N1 B1 121.85(17) . . ?
C8 N1 B1 128.90(16) . . ?
C8 N1 C1 109.12(16) . . ?
C16 N2 B1 121.79(16) . . ?
C23 N2 B1 129.35(16) . . ?
C23 N2 C16 108.83(16) . . ?
C16 N3 C1 119.46(17) . . ?
C13 Si1 C12 107.28(11) . . ?
C14 Si1 C12 109.06(10) . . ?
C14 Si1 C13 112.36(12) . . ?
C14 Si1 C15 108.87(11) . . ?
C15 Si1 C12 107.92(10) . . ?
C15 Si1 C13 111.22(12) . . ?
C28 Si2 C27 108.25(10) . . ?
C28 Si2 C29 111.85(12) . . ?
C28 Si2 C30 109.39(12) . . ?
C29 Si2 C27 107.52(10) . . ?
C30 Si2 C27 108.87(11) . . ?
C30 Si2 C29 110.85(12) . . ?
C12 S1 C9 93.78(10) . . ?
C27 S2 C24 93.94(10) . . ?

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
B1 N1 C1 C2 174.32(16) . . . . ?
B1 N1 C1 N3 -9.2(3) . . . . ?
B1 N1 C8 C7 -174.19(17) . . . . ?
B1 N1 C8 C9 6.5(3) . . . . ?
B1 N2 C16 C17 177.31(16) . . . . ?
B1 N2 C16 N3 0.8(3) . . . . ?
B1 N2 C23 C22 -176.55(17) . . . . ?
B1 N2 C23 C24 6.6(3) . . . . ?
C1 C2 C3 C4 179.0(2) . . . . ?
C1 C2 C7 C6 -178.44(18) . . . . ?
C1 C2 C7 C8 -0.3(2) . . . . ?
C1 N1 B1 N2 11.8(2) . . . . ?
C1 N1 B1 F1 131.44(18) . . . . ?
C1 N1 B1 F2 -106.1(2) . . . . ?
C1 N1 C8 C7 1.6(2) . . . . ?
C1 N1 C8 C9 -177.70(18) . . . . ?
C1 N3 C16 C17 -171.91(19) . . . . ?
C1 N3 C16 N2 4.0(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C7 C8 C9 178.52(18) . . . . ?
C2 C7 C8 N1 -0.7(2) . . . . ?
C3 C2 C7 C6 1.4(3) . . . . ?
C3 C2 C7 C8 179.46(18) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C2 -1.2(3) . . . . ?
C5 C6 C7 C8 -178.7(2) . . . . ?
C6 C7 C8 C9 -3.8(4) . . . . ?
C6 C7 C8 N1 177.0(2) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C7 C8 C9 C10 150.8(2) . . . . ?
C7 C8 C9 S1 -30.0(3) . . . . ?
C8 C9 C10 C11 179.48(19) . . . . ?
C8 N1 B1 N2 -172.93(17) . . . . ?
C8 N1 B1 F1 -53.3(3) . . . . ?
C8 N1 B1 F2 69.2(2) . . . . ?
C8 N1 C1 C2 -1.8(2) . . . . ?
C8 N1 C1 N3 174.67(18) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C9 S1 C12 C11 -0.01(16) . . . . ?
C9 S1 C12 Si1 179.69(13) . . . . ?
C10 C11 C12 Si1 -179.51(15) . . . . ?
C10 C11 C12 S1 0.2(2) . . . . ?
C12 S1 C9 C8 -179.47(16) . . . . ?
C12 S1 C9 C10 -0.15(16) . . . . ?
C13 Si1 C12 C11 168.84(19) . . . . ?
C13 Si1 C12 S1 -10.79(17) . . . . ?
C14 Si1 C12 C11 -69.2(2) . . . . ?
C14 Si1 C12 S1 111.15(14) . . . . ?
C15 Si1 C12 C11 48.9(2) . . . . ?
C15 Si1 C12 S1 -130.72(14) . . . . ?
C16 C17 C18 C19 -178.5(2) . . . . ?
C16 C17 C22 C21 178.39(18) . . . . ?
C16 C17 C22 C23 0.9(2) . . . . ?
C16 N2 B1 N1 -7.9(2) . . . . ?
C16 N2 B1 F1 -128.28(18) . . . . ?
C16 N2 B1 F2 108.56(19) . . . . ?
C16 N2 C23 C22 1.3(2) . . . . ?
C16 N2 C23 C24 -175.58(17) . . . . ?
C16 N3 C1 C2 176.15(19) . . . . ?
C16 N3 C1 N1 0.3(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C17 C22 C23 C24 175.41(18) . . . . ?
C17 C22 C23 N2 -1.4(2) . . . . ?
C18 C17 C22 C21 -0.9(3) . . . . ?
C18 C17 C22 C23 -178.43(18) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 0.5(3) . . . . ?
C20 C21 C22 C23 177.2(2) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C21 C22 C23 N2 -178.4(2) . . . . ?
C22 C17 C18 C19 0.7(3) . . . . ?
C22 C23 C24 C25 -158.1(2) . . . . ?
C22 C23 C24 S2 20.4(3) . . . . ?
C23 C24 C25 C26 178.56(19) . . . . ?
C23 N2 B1 N1 169.68(17) . . . . ?
C23 N2 B1 F1 49.3(3) . . . . ?
C23 N2 B1 F2 -73.8(2) . . . . ?
C23 N2 C16 C17 -0.7(2) . . . . ?
C23 N2 C16 N3 -177.28(18) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C24 S2 C27 C26 0.84(16) . . . . ?
C24 S2 C27 Si2 -177.12(12) . . . . ?
C25 C26 C27 Si2 176.74(15) . . . . ?
C25 C26 C27 S2 -1.0(2) . . . . ?
C27 S2 C24 C23 -179.24(16) . . . . ?
C27 S2 C24 C25 -0.43(16) . . . . ?
C28 Si2 C27 C26 -104.4(2) . . . . ?
C28 Si2 C27 S2 73.17(15) . . . . ?
C29 Si2 C27 C26 16.7(2) . . . . ?
C29 Si2 C27 S2 -165.82(13) . . . . ?
C30 Si2 C27 C26 136.8(2) . . . . ?
C30 Si2 C27 S2 -45.66(16) . . . . ?
N1 C1 C2 C3 -178.5(2) . . . . ?
N1 C1 C2 C7 1.3(2) . . . . ?
N1 C8 C9 C10 -30.0(3) . . . . ?
N1 C8 C9 S1 149.13(16) . . . . ?
N2 C16 C17 C18 179.1(2) . . . . ?
N2 C16 C17 C22 -0.1(2) . . . . ?
N2 C23 C24 C25 18.2(3) . . . . ?
N2 C23 C24 S2 -163.33(15) . . . . ?
N3 C1 C2 C3 5.1(4) . . . . ?
N3 C1 C2 C7 -175.09(19) . . . . ?
N3 C16 C17 C18 -4.4(4) . . . . ?
N3 C16 C17 C22 176.36(19) . . . . ?
S1 C9 C10 C11 0.3(2) . . . . ?
S2 C24 C25 C26 -0.1(2) . . . . ?

_olex2_date_sample_data_collection 2015-10-18
_olex2_date_sample_submission    2015-10-07
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre with two-component glue'
_olex2_submission_original_sample_id LTY-3
_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_lty-2_100k
_database_code_depnum_ccdc_archive 'CCDC 1470374'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2017-04-29 downloaded from the CCDC.
;
_audit_creation_date             2016-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 B F2 N5'
_chemical_formula_sum            'C34 H24 B F2 N5'
_chemical_formula_weight         551.39
_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      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                   10.9204(11)
_cell_length_b                   11.8225(12)
_cell_length_c                   12.8908(13)
_cell_angle_alpha                85.313(4)
_cell_angle_beta                 73.628(3)
_cell_angle_gamma                65.884(3)
_cell_volume                     1456.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.744
_cell_measurement_theta_min      2.426
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.027
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30684
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.648
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker KAPPA APEX2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4368
_reflns_number_total             6779
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.046
_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)+(0.1302P)²+0.0043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2122
_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
 C16B-C11B \\sim C11A-C16A
 with sigma of 0.01
 C10B-C11B \\sim C11A-C10A
 with sigma of 0.01
 N4B-C16B \\sim N4A-C16A
 with sigma of 0.01
 N4B-C9 \\sim N4A-C9
 with sigma of 0.01
 C9-C10A \\sim C10B-C9
 with sigma of 0.01
 C15B-C16B \\sim C15A-C16A
 with sigma of 0.01
 C14B-C15B \\sim C15A-C14A
 with sigma of 0.01
 C12A-C13A \\sim C12B-C13B
 with sigma of 0.01
 C12A-C11A \\sim C11B-C12B
 with sigma of 0.01
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C13B) = Uanis(C13A)
Uanis(C14A) = Uanis(C14B)
Uanis(C12A) = Uanis(C12B)
Uanis(C15A) = Uanis(C15B)
Uanis(C11B) = Uanis(C11A)
Uanis(C16B) = Uanis(C16A)
Uanis(C10B) = Uanis(C10A)
Uanis(N4A) = Uanis(N4B)
Uanis(C17A) = Uanis(C17B)
4. Others
 Sof(N4B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(C17B)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(N4A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C14A)=Sof(H14A)=
 Sof(C13A)=Sof(H13A)=Sof(C10A)=Sof(H10A)=Sof(C15A)=Sof(H15A)=Sof(C11A)=
 Sof(C12A)=Sof(H12A)=Sof(C16A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10B(H10B), C12B(H12B), C13B(H13B),
 C14B(H14B), C15B(H15B), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27),
 C29(H29), C30(H30), C31(H31), C32(H32), C14A(H14A), C13A(H13A), C10A(H10A),
 C15A(H15A), C12A(H12A)
5.b Idealised Me refined as rotating group:
 C17B(H17A,H17B,H17C), C34(H34A,H34B,H34C), C17A(H17D,H17E,H17F)
;
_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
F1 F 0.57173(15) 0.53828(16) 0.36963(11) 0.0300(4) Uani 1 1 d . . . . .
F2 F 0.70046(15) 0.64922(15) 0.29228(11) 0.0304(4) Uani 1 1 d . . . . .
N1 N 0.5756(2) 0.6857(2) 0.48357(15) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.7149(2) 0.5682(2) 0.60099(14) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.7866(2) 0.4938(2) 0.41608(15) 0.0194(4) Uani 1 1 d . . . . .
N4B N 0.4415(18) 0.906(2) 0.3133(14) 0.0296(12) Uani 0.190(5) 1 d D . P A 2
N5 N 1.0313(2) 0.3670(2) 0.15717(15) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.6019(2) 0.6599(2) 0.58429(18) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.4915(2) 0.7503(2) 0.66163(19) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.4661(2) 0.7711(3) 0.77247(18) 0.0221(5) Uani 1 1 d . . . . .
H3 H 0.5296 0.7190 0.8111 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3466(3) 0.8693(3) 0.8239(2) 0.0267(6) Uani 1 1 d . . . . .
H4 H 0.3279 0.8850 0.8990 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2510(3) 0.9472(3) 0.7678(2) 0.0300(6) Uani 1 1 d . . . . .
H5 H 0.1684 1.0132 0.8061 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2757(3) 0.9289(3) 0.6586(2) 0.0283(6) Uani 1 1 d . . . . .
H6 H 0.2123 0.9826 0.6207 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3968(3) 0.8289(3) 0.60445(19) 0.0234(6) Uani 1 1 d . . . . .
C8 C 0.4545(3) 0.7869(3) 0.4936(2) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.4034(3) 0.8465(3) 0.4017(2) 0.0325(7) Uani 1 1 d D . . . .
C10B C 0.272(3) 0.855(4) 0.399(3) 0.0350(12) Uani 0.190(5) 1 d D . P A 2
H10B H 0.2201 0.8230 0.4560 0.042 Uiso 0.190(5) 1 calc R . P A 2
C11B C 0.2161(15) 0.9130(16) 0.3101(12) 0.0206(8) Uani 0.190(5) 1 d D . P A 2
C12B C 0.0999(16) 0.9559(17) 0.2705(12) 0.0243(8) Uani 0.190(5) 1 d D . P A 2
H12B H 0.0155 0.9467 0.3054 0.029 Uiso 0.190(5) 1 calc R . P A 2
C13B C 0.123(3) 1.014(2) 0.1742(15) 0.0285(10) Uani 0.190(5) 1 d D . P A 2
H13B H 0.0542 1.0325 0.1360 0.034 Uiso 0.190(5) 1 calc R . P A 2
C14B C 0.232(2) 1.048(3) 0.126(2) 0.0295(11) Uani 0.190(5) 1 d D . P A 2
H14B H 0.2303 1.0997 0.0654 0.035 Uiso 0.190(5) 1 calc R . P A 2
C15B C 0.3432(17) 1.0021(18) 0.1701(13) 0.0245(8) Uani 0.190(5) 1 d D . P A 2
H15B H 0.4242 1.0175 0.1373 0.029 Uiso 0.190(5) 1 calc R . P A 2
C16B C 0.3367(18) 0.9331(16) 0.2634(13) 0.0206(8) Uani 0.190(5) 1 d D . P A 2
C17B C 0.5545(15) 0.9134(16) 0.3147(12) 0.0315(8) Uani 0.190(5) 1 d . . P A 2
H17A H 0.5400 1.0007 0.3165 0.047 Uiso 0.190(5) 1 calc GR . P A 2
H17B H 0.6282 0.8711 0.2497 0.047 Uiso 0.190(5) 1 calc GR . P A 2
H17C H 0.5820 0.8739 0.3792 0.047 Uiso 0.190(5) 1 calc GR . P A 2
C18 C 0.8043(2) 0.4903(2) 0.52028(18) 0.0190(5) Uani 1 1 d . . . . .
C19 C 0.9362(2) 0.3925(2) 0.51882(18) 0.0196(5) Uani 1 1 d . . . . .
C20 C 1.0054(3) 0.3444(2) 0.59917(19) 0.0225(5) Uani 1 1 d . . . . .
H20 H 0.9663 0.3801 0.6706 0.027 Uiso 1 1 calc R . . . .
C21 C 1.1318(3) 0.2438(3) 0.57154(19) 0.0233(5) Uani 1 1 d . . . . .
H21 H 1.1804 0.2103 0.6250 0.028 Uiso 1 1 calc R . . . .
C22 C 1.1908(3) 0.1895(3) 0.46659(19) 0.0231(5) Uani 1 1 d . . . . .
H22 H 1.2773 0.1192 0.4508 0.028 Uiso 1 1 calc R . . . .
C23 C 1.1251(2) 0.2367(2) 0.38599(19) 0.0215(5) Uani 1 1 d . . . . .
H23 H 1.1651 0.2002 0.3149 0.026 Uiso 1 1 calc R . . . .
C24 C 0.9970(2) 0.3404(2) 0.41256(18) 0.0193(5) Uani 1 1 d . . . . .
C25 C 0.9001(2) 0.4056(2) 0.35112(18) 0.0181(5) Uani 1 1 d . . . . .
C26 C 0.9125(2) 0.3809(2) 0.23970(18) 0.0187(5) Uani 1 1 d . . . . .
C27 C 0.8214(3) 0.3582(3) 0.19894(18) 0.0220(5) Uani 1 1 d . . . . .
H27 H 0.7323 0.3615 0.2387 0.026 Uiso 1 1 calc R . . . .
C28 C 0.8841(2) 0.3288(2) 0.08654(18) 0.0192(5) Uani 1 1 d . . . . .
C29 C 0.8456(3) 0.2943(3) 0.00288(19) 0.0237(6) Uani 1 1 d . . . . .
H29 H 0.7591 0.2868 0.0168 0.028 Uiso 1 1 calc R . . . .
C30 C 0.9357(3) 0.2716(3) -0.09966(19) 0.0270(6) Uani 1 1 d . . . . .
H30 H 0.9115 0.2464 -0.1564 0.032 Uiso 1 1 calc R . . . .
C31 C 1.0626(3) 0.2848(3) -0.12203(19) 0.0262(6) Uani 1 1 d . . . . .
H31 H 1.1214 0.2704 -0.1940 0.031 Uiso 1 1 calc R . . . .
C32 C 1.1040(3) 0.3183(3) -0.04170(18) 0.0228(5) Uani 1 1 d . . . . .
H32 H 1.1895 0.3279 -0.0569 0.027 Uiso 1 1 calc R . . . .
C33 C 1.0142(2) 0.3373(2) 0.06310(18) 0.0195(5) Uani 1 1 d . . . . .
C34 C 1.1469(3) 0.3951(3) 0.16113(19) 0.0248(6) Uani 1 1 d . . . . .
H34A H 1.2339 0.3208 0.1394 0.037 Uiso 1 1 calc GR . . . .
H34B H 1.1332 0.4220 0.2350 0.037 Uiso 1 1 calc GR . . . .
H34C H 1.1522 0.4615 0.1117 0.037 Uiso 1 1 calc GR . . . .
B1 B 0.6555(3) 0.5927(3) 0.3844(2) 0.0215(6) Uani 1 1 d . . . . .
N4A N 0.2708(5) 0.8752(6) 0.3976(5) 0.0296(12) Uani 0.810(5) 1 d D . P A 1
C17A C 0.1805(3) 0.8234(4) 0.4648(3) 0.0315(8) Uani 0.810(5) 1 d . . P A 1
H17D H 0.1548 0.7787 0.4196 0.047 Uiso 0.810(5) 1 calc GR . P A 1
H17E H 0.0962 0.8900 0.5072 0.047 Uiso 0.810(5) 1 calc GR . P A 1
H17F H 0.2283 0.7658 0.5138 0.047 Uiso 0.810(5) 1 calc GR . P A 1
C14A C 0.1494(5) 1.0354(4) 0.1628(4) 0.0295(11) Uani 0.810(5) 1 d D . P A 1
H14A H 0.0729 1.0648 0.1321 0.035 Uiso 0.810(5) 1 calc R . P A 1
C13A C 0.2692(4) 1.0536(5) 0.1111(3) 0.0285(10) Uani 0.810(5) 1 d D . P A 1
H13A H 0.2733 1.0946 0.0445 0.034 Uiso 0.810(5) 1 calc R . P A 1
C10A C 0.4727(5) 0.8935(6) 0.3143(4) 0.0350(12) Uani 0.810(5) 1 d D . P A 1
H10A H 0.5655 0.8876 0.2995 0.042 Uiso 0.810(5) 1 calc R . P A 1
C15A C 0.1410(4) 0.9746(4) 0.2593(3) 0.0245(8) Uani 0.810(5) 1 d D . P A 1
H15A H 0.0600 0.9603 0.2950 0.029 Uiso 0.810(5) 1 calc R . P A 1
C11A C 0.3760(4) 0.9535(3) 0.2500(3) 0.0206(8) Uani 0.810(5) 1 d D . P A 1
C12A C 0.3825(4) 1.0144(4) 0.1524(3) 0.0243(8) Uani 0.810(5) 1 d D . P A 1
H12A H 0.4633 1.0284 0.1154 0.029 Uiso 0.810(5) 1 calc R . P A 1
C16A C 0.2557(4) 0.9346(3) 0.3029(3) 0.0206(8) Uani 0.810(5) 1 d D . P A 1


_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
F1 B1 1.373(3) . ?
F2 B1 1.381(3) . ?
N1 C1 1.391(3) . ?
N1 C8 1.354(3) . ?
N1 B1 1.556(3) . ?
N2 C1 1.327(3) . ?
N2 C18 1.317(3) . ?
N3 C18 1.405(3) . ?
N3 C25 1.351(3) . ?
N3 B1 1.571(3) . ?
N4B C9 1.346(11) . ?
N4B C10B 2.16(2) . ?
N4B C16B 1.382(11) . ?
N4B C17B 1.276(19) . ?
N5 C26 1.385(3) . ?
N5 C33 1.372(3) . ?
N5 C34 1.444(3) . ?
C1 C2 1.426(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.417(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(4) . ?
C7 C8 1.427(3) . ?
C8 C9 1.459(3) . ?
C8 C10B 2.449(13) . ?
C9 C10B 1.404(12) . ?
C9 C16B 2.140(13) . ?
C9 N4A 1.361(5) . ?
C9 C10A 1.383(6) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.443(11) . ?
C10B C16B 1.99(2) . ?
C11B C12B 1.387(10) . ?
C11B C16B 1.393(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.377(10) . ?
C12B C16B 2.464(18) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.381(11) . ?
C13B C16B 2.69(3) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.380(11) . ?
C14B C16B 2.41(2) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.399(10) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18 C19 1.428(3) . ?
C19 C20 1.400(3) . ?
C19 C24 1.410(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.405(4) . ?
C24 C25 1.431(3) . ?
C25 C26 1.447(3) . ?
C26 C27 1.369(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(3) . ?
C28 C29 1.404(3) . ?
C28 C33 1.411(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N4A C17A 1.422(5) . ?
N4A C16A 1.374(5) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.384(5) . ?
C14A C15A 1.384(5) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.376(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.446(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.407(4) . ?
C11A C12A 1.397(4) . ?
C11A C16A 1.396(5) . ?
C12A H12A 0.9500 . ?

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 B1 123.1(2) . . ?
C8 N1 C1 109.2(2) . . ?
C8 N1 B1 126.2(2) . . ?
C18 N2 C1 119.34(19) . . ?
C18 N3 B1 122.70(19) . . ?
C25 N3 C18 109.47(19) . . ?
C25 N3 B1 127.75(19) . . ?
C9 N4B C10B 39.3(6) . . ?
C9 N4B C16B 103.3(11) . . ?
C16B N4B C10B 64.2(9) . . ?
C17B N4B C9 107.7(12) . . ?
C17B N4B C10B 146.6(13) . . ?
C17B N4B C16B 149.0(13) . . ?
C26 N5 C34 127.95(19) . . ?
C33 N5 C26 108.11(19) . . ?
C33 N5 C34 123.40(19) . . ?
N1 C1 C2 108.4(2) . . ?
N2 C1 N1 124.0(2) . . ?
N2 C1 C2 127.6(2) . . ?
C3 C2 C1 133.0(2) . . ?
C3 C2 C7 120.7(2) . . ?
C7 C2 C1 106.3(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(2) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C8 107.1(2) . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 C8 132.5(2) . . ?
N1 C8 C7 108.9(2) . . ?
N1 C8 C9 123.4(2) . . ?
N1 C8 C10B 134.0(12) . . ?
C7 C8 C9 127.5(2) . . ?
C7 C8 C10B 110.8(10) . . ?
C9 C8 C10B 30.5(5) . . ?
N4B C9 C8 138.9(7) . . ?
N4B C9 C10B 103.4(10) . . ?
N4B C9 C16B 38.9(6) . . ?
C8 C9 C16B 177.7(5) . . ?
C10B C9 C8 117.6(9) . . ?
C10B C9 C16B 64.6(9) . . ?
N4A C9 C8 122.7(3) . . ?
N4A C9 C10A 110.5(3) . . ?
C10A C9 C8 126.5(3) . . ?
C9 C10B H10B 119.9 . . ?
C9 C10B C11B 120.2(15) . . ?
C9 C10B C16B 75.9(9) . . ?
C11B C10B H10B 119.9 . . ?
C11B C10B C16B 44.3(7) . . ?
C16B C10B H10B 164.2 . . ?
C12B C11B C10B 145.5(14) . . ?
C12B C11B C16B 124.8(14) . . ?
C16B C11B C10B 89.3(13) . . ?
C10B C12B H12B 106.9 . . ?
C11B C12B C10B 17.6(7) . . ?
C11B C12B H12B 124.4 . . ?
C11B C12B C16B 27.7(7) . . ?
C13B C12B C10B 128.7(15) . . ?
C13B C12B C11B 111.2(16) . . ?
C13B C12B H12B 124.4 . . ?
C13B C12B C16B 83.6(13) . . ?
C16B C12B C10B 45.1(6) . . ?
C16B C12B H12B 151.9 . . ?
C12B C13B H13B 115.7 . . ?
C12B C13B C14B 129(2) . . ?
C12B C13B C16B 65.7(11) . . ?
C14B C13B H13B 115.7 . . ?
C14B C13B C16B 63.3(13) . . ?
C16B C13B H13B 172.1 . . ?
C13B C14B H14B 122.0 . . ?
C13B C14B C16B 85.9(16) . . ?
C15B C14B C13B 116(2) . . ?
C15B C14B H14B 122.0 . . ?
C15B C14B C16B 30.3(8) . . ?
C16B C14B H14B 152.1 . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 119.9(16) . . ?
C16B C15B H15B 120.0 . . ?
N4B C16B C11B 123.4(12) . . ?
N4B C16B C15B 117.1(12) . . ?
C11B C16B C15B 118.7(13) . . ?
N4B C17B C16B 16.1(7) . . ?
N4B C17B H17A 109.5 . . ?
N4B C17B H17B 109.5 . . ?
N4B C17B H17C 109.5 . . ?
C16B C17B H17A 100.5 . . ?
C16B C17B H17B 101.3 . . ?
C16B C17B H17C 125.6 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
N2 C18 N3 124.3(2) . . ?
N2 C18 C19 128.1(2) . . ?
N3 C18 C19 107.5(2) . . ?
C20 C19 C18 132.6(2) . . ?
C20 C19 C24 120.4(2) . . ?
C24 C19 C18 107.00(19) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.8(2) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 C25 107.2(2) . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 C25 131.6(2) . . ?
N3 C25 C24 108.80(19) . . ?
N3 C25 C26 123.5(2) . . ?
C24 C25 C26 127.7(2) . . ?
N5 C26 C25 122.2(2) . . ?
C27 C26 N5 109.30(19) . . ?
C27 C26 C25 128.3(2) . . ?
C26 C27 H27 126.1 . . ?
C26 C27 C28 107.7(2) . . ?
C28 C27 H27 126.1 . . ?
C29 C28 C27 134.8(2) . . ?
C29 C28 C33 119.0(2) . . ?
C33 C28 C27 106.19(19) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.7(2) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(2) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 121.5 . . ?
C31 C32 C33 116.9(2) . . ?
C33 C32 H32 121.5 . . ?
N5 C33 C28 108.6(2) . . ?
N5 C33 C32 128.9(2) . . ?
C32 C33 C28 122.4(2) . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F1 B1 F2 111.7(2) . . ?
F1 B1 N1 109.1(2) . . ?
F1 B1 N3 110.6(2) . . ?
F2 B1 N1 111.8(2) . . ?
F2 B1 N3 108.6(2) . . ?
N1 B1 N3 104.75(18) . . ?
C9 N4A C17A 124.2(4) . . ?
C9 N4A C16A 107.6(4) . . ?
C16A N4A C17A 126.3(3) . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.1(3) . . ?
C15A C14A H14A 120.0 . . ?
C14A C13A H13A 118.8 . . ?
C12A C13A C14A 122.5(4) . . ?
C12A C13A H13A 118.8 . . ?
C9 C10A H10A 126.8 . . ?
C9 C10A C11A 106.3(4) . . ?
C11A C10A H10A 126.8 . . ?
C14A C15A H15A 121.0 . . ?
C14A C15A C16A 118.1(3) . . ?
C16A C15A H15A 121.0 . . ?
C12A C11A C10A 134.9(3) . . ?
C16A C11A C10A 105.5(3) . . ?
C16A C11A C12A 119.6(3) . . ?
C13A C12A C11A 118.4(3) . . ?
C13A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
N4A C16A C15A 128.8(3) . . ?
N4A C16A C11A 109.9(3) . . ?
C11A C16A C15A 121.3(3) . . ?

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
N1 C1 C2 C3 -178.1(3) . . . . ?
N1 C1 C2 C7 1.4(3) . . . . ?
N1 C8 C9 N4B -63.1(19) . . . . ?
N1 C8 C9 C10B 121(2) . . . . ?
N1 C8 C9 N4A 130.4(5) . . . . ?
N1 C8 C9 C10A -57.1(5) . . . . ?
N2 C1 C2 C3 -0.4(5) . . . . ?
N2 C1 C2 C7 179.1(3) . . . . ?
N2 C18 C19 C20 5.0(5) . . . . ?
N2 C18 C19 C24 -176.3(2) . . . . ?
N3 C18 C19 C20 -177.5(3) . . . . ?
N3 C18 C19 C24 1.2(3) . . . . ?
N3 C25 C26 N5 133.4(3) . . . . ?
N3 C25 C26 C27 -52.1(4) . . . . ?
N4B C9 C10B C11B 3(4) . . . . ?
N4B C9 C10B C16B 3.7(19) . . . . ?
N4B C9 N4A C17A 171.5(12) . . . . ?
N4B C9 N4A C16A 6.4(14) . . . . ?
N4B C9 C10A C11A -12(6) . . . . ?
N5 C26 C27 C28 0.0(3) . . . . ?
C1 N1 C8 C7 -1.0(3) . . . . ?
C1 N1 C8 C9 173.6(3) . . . . ?
C1 N1 C8 C10B -149.3(7) . . . . ?
C1 N1 B1 F1 103.3(3) . . . . ?
C1 N1 B1 F2 -132.7(2) . . . . ?
C1 N1 B1 N3 -15.2(3) . . . . ?
C1 N2 C18 N3 -2.5(4) . . . . ?
C1 N2 C18 C19 174.6(2) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C7 C6 -179.8(3) . . . . ?
C1 C2 C7 C8 -2.0(3) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C2 C7 C8 N1 1.9(3) . . . . ?
C2 C7 C8 C9 -172.4(3) . . . . ?
C2 C7 C8 C10B 158.0(9) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C3 C2 C7 C8 177.6(2) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C6 C7 C8 N1 179.3(3) . . . . ?
C6 C7 C8 C9 5.0(5) . . . . ?
C6 C7 C8 C10B -24.5(10) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C7 C8 C9 N4B 110.4(19) . . . . ?
C7 C8 C9 C10B -65(2) . . . . ?
C7 C8 C9 N4A -56.1(6) . . . . ?
C7 C8 C9 C10A 116.4(5) . . . . ?
C8 N1 C1 N2 -178.0(2) . . . . ?
C8 N1 C1 C2 -0.3(3) . . . . ?
C8 N1 B1 F1 -61.0(3) . . . . ?
C8 N1 B1 F2 63.0(3) . . . . ?
C8 N1 B1 N3 -179.5(2) . . . . ?
C8 C9 C10B C11B -180(3) . . . . ?
C8 C9 C10B C16B -179.3(6) . . . . ?
C8 C9 N4A C17A -17.4(8) . . . . ?
C8 C9 N4A C16A 177.5(3) . . . . ?
C8 C9 C10A C11A -174.6(3) . . . . ?
C9 N4B C16B C11B 7(3) . . . . ?
C9 N4B C16B C15B 176.8(17) . . . . ?
C9 N4B C17B C16B -178(6) . . . . ?
C9 C10B C11B C12B -171(2) . . . . ?
C9 C10B C11B C16B 1(4) . . . . ?
C9 N4A C16A C15A 175.4(4) . . . . ?
C9 N4A C16A C11A -5.0(6) . . . . ?
C9 C10A C11A C12A -177.8(4) . . . . ?
C9 C10A C11A C16A -1.6(5) . . . . ?
C10B N4B C9 C8 -176(3) . . . . ?
C10B N4B C9 C16B 5(3) . . . . ?
C10B N4B C9 N4A -7(2) . . . . ?
C10B N4B C9 C10A 162(7) . . . . ?
C10B N4B C16B C11B 4(2) . . . . ?
C10B N4B C16B C15B 173(2) . . . . ?
C10B N4B C17B C16B -171(9) . . . . ?
C10B C8 C9 N4B 176(3) . . . . ?
C10B C8 C9 N4A 9(3) . . . . ?
C10B C8 C9 C10A -178(2) . . . . ?
C10B C9 N4A C17A 42(10) . . . . ?
C10B C9 N4A C16A -123(11) . . . . ?
C10B C9 C10A C11A 7(2) . . . . ?
C10B C11B C12B C13B 175(4) . . . . ?
C10B C11B C12B C16B 170(5) . . . . ?
C10B C11B C16B N4B -5(3) . . . . ?
C10B C11B C16B C15B -174(3) . . . . ?
C10B C12B C13B C14B -9(4) . . . . ?
C10B C12B C13B C16B -0.1(19) . . . . ?
C11B C12B C13B C14B -11(3) . . . . ?
C11B C12B C13B C16B -2.1(12) . . . . ?
C12B C11B C16B N4B 170(2) . . . . ?
C12B C11B C16B C15B 0(3) . . . . ?
C12B C13B C14B C15B 11(4) . . . . ?
C12B C13B C14B C16B 9(3) . . . . ?
C13B C14B C15B C16B -4(3) . . . . ?
C14B C15B C16B N4B -170(2) . . . . ?
C14B C15B C16B C11B -1(3) . . . . ?
C16B N4B C9 C8 178.7(9) . . . . ?
C16B N4B C9 C10B -5(3) . . . . ?
C16B N4B C9 N4A -12.8(19) . . . . ?
C16B N4B C9 C10A 157(8) . . . . ?
C16B C9 C10B C11B -1(3) . . . . ?
C16B C9 N4A C17A 162.3(10) . . . . ?
C16B C9 N4A C16A -2.9(7) . . . . ?
C16B C9 C10A C11A 6.1(7) . . . . ?
C16B C10B C11B C12B -172(4) . . . . ?
C16B C11B C12B C10B -170(5) . . . . ?
C16B C11B C12B C13B 4(3) . . . . ?
C16B C12B C13B C14B -9(3) . . . . ?
C16B C13B C14B C15B 2.2(18) . . . . ?
C17B N4B C9 C8 -2(3) . . . . ?
C17B N4B C9 C10B 174(3) . . . . ?
C17B N4B C9 C16B 179(3) . . . . ?
C17B N4B C9 N4A 166.4(17) . . . . ?
C17B N4B C9 C10A -24(5) . . . . ?
C17B N4B C16B C11B -171(4) . . . . ?
C17B N4B C16B C15B -2(6) . . . . ?
C18 N2 C1 N1 -5.0(4) . . . . ?
C18 N2 C1 C2 177.7(2) . . . . ?
C18 N3 C25 C24 0.2(3) . . . . ?
C18 N3 C25 C26 177.1(2) . . . . ?
C18 N3 B1 F1 -109.2(2) . . . . ?
C18 N3 B1 F2 127.9(2) . . . . ?
C18 N3 B1 N1 8.3(3) . . . . ?
C18 C19 C20 C21 177.1(3) . . . . ?
C18 C19 C24 C23 -176.4(2) . . . . ?
C18 C19 C24 C25 -1.1(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C19 C24 C25 N3 0.6(3) . . . . ?
C19 C24 C25 C26 -176.2(2) . . . . ?
C20 C19 C24 C23 2.5(4) . . . . ?
C20 C19 C24 C25 177.8(2) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C22 C23 C24 C25 -175.6(3) . . . . ?
C23 C24 C25 N3 175.3(3) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
C24 C19 C20 C21 -1.5(4) . . . . ?
C24 C25 C26 N5 -50.2(4) . . . . ?
C24 C25 C26 C27 124.3(3) . . . . ?
C25 N3 C18 N2 176.8(2) . . . . ?
C25 N3 C18 C19 -0.8(3) . . . . ?
C25 N3 B1 F1 74.4(3) . . . . ?
C25 N3 B1 F2 -48.6(3) . . . . ?
C25 N3 B1 N1 -168.2(2) . . . . ?
C25 C26 C27 C28 -175.0(3) . . . . ?
C26 N5 C33 C28 -1.6(3) . . . . ?
C26 N5 C33 C32 177.8(3) . . . . ?
C26 C27 C28 C29 178.0(3) . . . . ?
C26 C27 C28 C33 -1.0(3) . . . . ?
C27 C28 C29 C30 -179.7(3) . . . . ?
C27 C28 C33 N5 1.6(3) . . . . ?
C27 C28 C33 C32 -177.9(2) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C29 C28 C33 N5 -177.5(2) . . . . ?
C29 C28 C33 C32 3.0(4) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 N5 177.8(3) . . . . ?
C31 C32 C33 C28 -2.8(4) . . . . ?
C33 N5 C26 C25 176.4(2) . . . . ?
C33 N5 C26 C27 1.0(3) . . . . ?
C33 C28 C29 C30 -0.8(4) . . . . ?
C34 N5 C26 C25 -12.0(4) . . . . ?
C34 N5 C26 C27 172.6(3) . . . . ?
C34 N5 C33 C28 -173.7(2) . . . . ?
C34 N5 C33 C32 5.7(4) . . . . ?
B1 N1 C1 N2 15.3(4) . . . . ?
B1 N1 C1 C2 -166.9(2) . . . . ?
B1 N1 C8 C7 165.1(2) . . . . ?
B1 N1 C8 C9 -20.3(4) . . . . ?
B1 N1 C8 C10B 16.8(8) . . . . ?
B1 N3 C18 N2 -0.2(4) . . . . ?
B1 N3 C18 C19 -177.8(2) . . . . ?
B1 N3 C25 C24 177.0(2) . . . . ?
B1 N3 C25 C26 -6.0(4) . . . . ?
N4A C9 C10B C11B 55(7) . . . . ?
N4A C9 C10B C16B 56(9) . . . . ?
N4A C9 C10A C11A -1.4(6) . . . . ?
C17A N4A C16A C15A 10.7(9) . . . . ?
C17A N4A C16A C11A -169.7(5) . . . . ?
C14A C13A C12A C11A 0.3(7) . . . . ?
C14A C15A C16A N4A 178.6(5) . . . . ?
C14A C15A C16A C11A -1.0(5) . . . . ?
C13A C14A C15A C16A 1.1(6) . . . . ?
C10A C9 C10B C11B -1(5) . . . . ?
C10A C9 C10B C16B -1(2) . . . . ?
C10A C9 N4A C17A 169.0(6) . . . . ?
C10A C9 N4A C16A 3.9(6) . . . . ?
C10A C11A C12A C13A 175.5(6) . . . . ?
C10A C11A C16A N4A 4.1(6) . . . . ?
C10A C11A C16A C15A -176.2(4) . . . . ?
C15A C14A C13A C12A -0.8(7) . . . . ?
C12A C11A C16A N4A -179.1(4) . . . . ?
C12A C11A C16A C15A 0.6(5) . . . . ?
C16A C11A C12A C13A -0.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 204.0 84.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

_scan_rate                       21
_scan_width                      0.3
