# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_mo_20nov29zhy1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2112842'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-09-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H42 B F10 N3, 0.5[C6H14]'
_chemical_formula_sum            'C46 H49 B F10 N3'
_chemical_formula_weight         844.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.808(3)
_cell_length_b                   16.731(3)
_cell_length_c                   31.076(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.186(4)
_cell_angle_gamma                90
_cell_volume                     8739(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3275
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.579
_cell_measurement_theta_min      2.424
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.8749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2369
_diffrn_reflns_av_unetI/netI     0.1857
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.000
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2639
_reflns_number_total             6870
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      0.950
_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)+(0.0852P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C203(H203), C204(H204), C205(H205)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3226(3) 0.7261(3) 0.60142(13) 0.0430(12) Uani 1 1 d . . . . .
B1 B 0.6135(4) 0.7061(4) 0.6275(2) 0.0394(17) Uani 1 1 d . . . . .
C1 C 0.4489(3) 0.6601(3) 0.60986(15) 0.0372(14) Uani 1 1 d . . . . .
H1 H 0.422301 0.610145 0.607906 0.045 Uiso 1 1 calc R U . . .
N2 N 0.5672(3) 0.5858(3) 0.61901(13) 0.0455(12) Uani 1 1 d . . . . .
C2 C 0.4012(3) 0.7279(3) 0.60557(16) 0.0386(14) Uani 1 1 d . . . . .
N3 N 0.7000(3) 0.5576(3) 0.63314(15) 0.0540(14) Uani 1 1 d . . . . .
C3 C 0.4420(3) 0.8092(3) 0.60498(18) 0.0481(16) Uani 1 1 d . . . . .
H3A H 0.417565 0.843029 0.627500 0.058 Uiso 1 1 calc R U . . .
H3B H 0.498575 0.801562 0.612847 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4384(4) 0.8534(4) 0.5633(3) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.440032 0.910033 0.565407 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4337(4) 0.8265(4) 0.5272(2) 0.069(2) Uani 1 1 d . . . . .
H5 H 0.430649 0.769882 0.525233 0.083 Uiso 1 1 calc R U . . .
C6 C 0.2763(3) 0.6499(3) 0.59720(19) 0.0529(17) Uani 1 1 d . . . . .
H6 H 0.219844 0.667247 0.593045 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2966(4) 0.6042(3) 0.55675(18) 0.0638(18) Uani 1 1 d . . . . .
H7A H 0.302751 0.641681 0.532771 0.096 Uiso 1 1 calc R U . . .
H7B H 0.253695 0.566377 0.550128 0.096 Uiso 1 1 calc R U . . .
H7C H 0.346398 0.574827 0.561117 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2754(3) 0.6001(3) 0.63803(19) 0.0644(19) Uani 1 1 d . . . . .
H8A H 0.329599 0.582153 0.644698 0.097 Uiso 1 1 calc R U . . .
H8B H 0.240946 0.553455 0.633864 0.097 Uiso 1 1 calc R U . . .
H8C H 0.255210 0.632435 0.661896 0.097 Uiso 1 1 calc R U . . .
C9 C 0.2737(3) 0.7995(3) 0.59884(19) 0.0513(16) Uani 1 1 d . . . . .
H9 H 0.310838 0.846038 0.600918 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2298(3) 0.8066(3) 0.5560(2) 0.071(2) Uani 1 1 d . . . . .
H10A H 0.268411 0.806922 0.532424 0.106 Uiso 1 1 calc R U . . .
H10B H 0.199128 0.856440 0.555474 0.106 Uiso 1 1 calc R U . . .
H10C H 0.193658 0.761104 0.552509 0.106 Uiso 1 1 calc R U . . .
C11 C 0.2171(3) 0.8049(3) 0.63688(19) 0.070(2) Uani 1 1 d . . . . .
H11A H 0.176873 0.762701 0.634556 0.105 Uiso 1 1 calc R U . . .
H11B H 0.190963 0.857207 0.636850 0.105 Uiso 1 1 calc R U . . .
H11C H 0.247149 0.798128 0.663721 0.105 Uiso 1 1 calc R U . . .
C12 C 0.5302(4) 0.6568(3) 0.61659(16) 0.0418(15) Uani 1 1 d . . . . .
C13 C 0.5917(4) 0.5056(3) 0.53900(18) 0.0635(19) Uani 1 1 d . . . . .
H13A H 0.564969 0.554423 0.529275 0.095 Uiso 1 1 calc R U . . .
H13B H 0.595025 0.467624 0.515048 0.095 Uiso 1 1 calc R U . . .
H13C H 0.645449 0.518681 0.549085 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4854(4) 0.5123(3) 0.69092(18) 0.072(2) Uani 1 1 d . . . . .
H14A H 0.535520 0.507756 0.706940 0.109 Uiso 1 1 calc R U . . .
H14B H 0.442669 0.486603 0.707222 0.109 Uiso 1 1 calc R U . . .
H14C H 0.472565 0.568923 0.686628 0.109 Uiso 1 1 calc R U . . .
C15 C 0.6459(4) 0.6115(3) 0.62888(17) 0.0468(16) Uani 1 1 d . . . . .
C16 C 0.7841(4) 0.5746(3) 0.6439(2) 0.0614(19) Uani 1 1 d . . . . .
C17 C 0.8070(3) 0.6619(4) 0.6423(2) 0.080(2) Uani 1 1 d . . . . .
H17A H 0.801652 0.681548 0.612708 0.121 Uiso 1 1 calc R U . . .
H17B H 0.862206 0.668085 0.651888 0.121 Uiso 1 1 calc R U . . .
H17C H 0.771866 0.692636 0.661202 0.121 Uiso 1 1 calc R U . . .
C18 C 0.7983(4) 0.5384(4) 0.6888(2) 0.118(3) Uani 1 1 d . . . . .
H18A H 0.787479 0.480816 0.687918 0.177 Uiso 1 1 calc R U . . .
H18B H 0.762669 0.563856 0.709627 0.177 Uiso 1 1 calc R U . . .
H18C H 0.853649 0.547311 0.697494 0.177 Uiso 1 1 calc R U . . .
C19 C 0.8341(4) 0.5297(4) 0.6115(3) 0.106(3) Uani 1 1 d . . . . .
H19A H 0.890434 0.534165 0.619471 0.159 Uiso 1 1 calc R U . . .
H19B H 0.825873 0.552609 0.582834 0.159 Uiso 1 1 calc R U . . .
H19C H 0.818515 0.473281 0.611319 0.159 Uiso 1 1 calc R U . . .
C101 C 0.6098(3) 0.7534(3) 0.67373(18) 0.0460(16) Uani 1 1 d . . . . .
C102 C 0.6141(3) 0.7153(4) 0.7130(2) 0.0545(17) Uani 1 1 d . . . . .
F102 F 0.6240(2) 0.6336(2) 0.71504(10) 0.0728(11) Uani 1 1 d . . . . .
C103 C 0.6102(4) 0.7517(4) 0.7533(2) 0.0560(18) Uani 1 1 d . . . . .
F103 F 0.6152(2) 0.7090(2) 0.78992(11) 0.0847(12) Uani 1 1 d . . . . .
F104 F 0.5963(2) 0.8699(2) 0.79332(11) 0.0856(12) Uani 1 1 d . . . . .
C104 C 0.6009(4) 0.8341(5) 0.7546(2) 0.0615(19) Uani 1 1 d . . . . .
F105 F 0.5849(2) 0.9541(2) 0.71871(11) 0.0818(12) Uani 1 1 d . . . . .
C105 C 0.5941(4) 0.8741(4) 0.7172(2) 0.0537(17) Uani 1 1 d . . . . .
F106 F 0.59196(18) 0.88170(17) 0.64386(10) 0.0574(9) Uani 1 1 d . . . . .
C106 C 0.5985(3) 0.8353(4) 0.6791(2) 0.0485(16) Uani 1 1 d . . . . .
C111 C 0.6508(3) 0.7586(3) 0.5883(2) 0.0473(16) Uani 1 1 d . . . . .
F112 F 0.74235(18) 0.83010(18) 0.63283(12) 0.0632(10) Uani 1 1 d . . . . .
C112 C 0.7114(4) 0.8145(3) 0.5927(2) 0.0512(17) Uani 1 1 d . . . . .
F113 F 0.8014(2) 0.9123(2) 0.56810(12) 0.0856(13) Uani 1 1 d . . . . .
C113 C 0.7430(4) 0.8589(4) 0.5598(3) 0.0604(19) Uani 1 1 d . . . . .
F114 F 0.7477(2) 0.8899(2) 0.48643(13) 0.0895(13) Uani 1 1 d . . . . .
C114 C 0.7177(4) 0.8471(4) 0.5194(2) 0.0598(19) Uani 1 1 d . . . . .
F115 F 0.6312(2) 0.78025(19) 0.47212(11) 0.0699(11) Uani 1 1 d . . . . .
C115 C 0.6588(4) 0.7932(4) 0.5123(2) 0.0533(17) Uani 1 1 d . . . . .
C116 C 0.6273(4) 0.7499(3) 0.5459(2) 0.0465(15) Uani 1 1 d . . . . .
F116 F 0.57021(19) 0.69650(18) 0.53547(9) 0.0552(9) Uani 1 1 d . . . . .
C121 C 0.4320(3) 0.8714(5) 0.4847(2) 0.0608(18) Uani 1 1 d . . . . .
C122 C 0.4149(3) 0.9511(5) 0.4808(2) 0.0641(19) Uani 1 1 d . . . . .
H122 H 0.402895 0.980986 0.505945 0.077 Uiso 1 1 calc R U . . .
C123 C 0.4146(3) 0.9904(4) 0.4404(3) 0.066(2) Uani 1 1 d . . . . .
H123 H 0.402421 1.045722 0.438668 0.080 Uiso 1 1 calc R U . . .
C124 C 0.4321(3) 0.9476(4) 0.4032(2) 0.0542(17) Uani 1 1 d . . . . .
H124 H 0.431804 0.972334 0.375666 0.065 Uiso 1 1 calc R U . . .
C125 C 0.4498(3) 0.8677(4) 0.4080(2) 0.0585(18) Uani 1 1 d . . . . .
H125 H 0.462549 0.836734 0.383354 0.070 Uiso 1 1 calc R U . . .
C126 C 0.4493(3) 0.8316(4) 0.4480(2) 0.0621(18) Uani 1 1 d . . . . .
H126 H 0.461849 0.776314 0.449842 0.075 Uiso 1 1 calc R U . . .
C201 C 0.5341(3) 0.5068(3) 0.61418(19) 0.0425(15) Uani 1 1 d . . . . .
C202 C 0.5452(3) 0.4687(3) 0.5752(2) 0.0499(16) Uani 1 1 d . . . . .
C203 C 0.5095(3) 0.3939(4) 0.5685(2) 0.0595(18) Uani 1 1 d . . . . .
H203 H 0.513559 0.368224 0.541368 0.071 Uiso 1 1 calc R U . . .
C204 C 0.4684(4) 0.3576(4) 0.6019(2) 0.0624(19) Uani 1 1 d . . . . .
H204 H 0.446010 0.305933 0.597894 0.075 Uiso 1 1 calc R U . . .
C205 C 0.4596(4) 0.3970(4) 0.6416(2) 0.0608(18) Uani 1 1 d . . . . .
H205 H 0.430366 0.372539 0.664133 0.073 Uiso 1 1 calc R U . . .
C206 C 0.4938(4) 0.4718(3) 0.6477(2) 0.0525(17) 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
N1 C2 1.327(6) . ?
N1 C6 1.499(6) . ?
N1 C9 1.481(6) . ?
B1 C12 1.660(8) . ?
B1 C15 1.674(8) . ?
B1 C101 1.641(8) . ?
B1 C111 1.631(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(7) . ?
C1 C12 1.382(7) . ?
N2 C12 1.344(6) . ?
N2 C15 1.422(7) . ?
N2 C201 1.441(6) . ?
C2 C3 1.523(7) . ?
N3 C15 1.286(6) . ?
N3 C16 1.479(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.491(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.212(7) . ?
C5 H5 0.9500 . ?
C5 C121 1.522(8) . ?
C6 H6 1.0000 . ?
C6 C7 1.511(7) . ?
C6 C8 1.518(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.525(7) . ?
C9 C11 1.522(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C202 1.505(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C206 1.511(7) . ?
C16 C17 1.510(7) . ?
C16 C18 1.540(8) . ?
C16 C19 1.514(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C101 C102 1.379(7) . ?
C101 C106 1.393(7) . ?
C102 F102 1.378(6) . ?
C102 C103 1.393(8) . ?
C103 F103 1.348(6) . ?
C103 C104 1.387(8) . ?
F104 C104 1.347(6) . ?
C104 C105 1.347(8) . ?
F105 C105 1.347(6) . ?
C105 C106 1.352(7) . ?
F106 C106 1.345(6) . ?
C111 C112 1.389(7) . ?
C111 C116 1.381(7) . ?
F112 C112 1.374(6) . ?
C112 C113 1.372(8) . ?
F113 C113 1.351(7) . ?
C113 C114 1.342(8) . ?
F114 C114 1.348(6) . ?
C114 C115 1.358(8) . ?
F115 C115 1.348(7) . ?
C115 C116 1.377(8) . ?
C116 F116 1.351(6) . ?
C121 C122 1.370(8) . ?
C121 C126 1.352(8) . ?
C122 H122 0.9500 . ?
C122 C123 1.417(8) . ?
C123 H123 0.9500 . ?
C123 C124 1.392(8) . ?
C124 H124 0.9500 . ?
C124 C125 1.377(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.382(7) . ?
C126 H126 0.9500 . ?
C201 C202 1.382(7) . ?
C201 C206 1.375(7) . ?
C202 C203 1.403(7) . ?
C203 H203 0.9500 . ?
C203 C204 1.388(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.407(7) . ?
C205 H205 0.9500 . ?
C205 C206 1.391(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 123.0(5) . . ?
C2 N1 C9 122.6(5) . . ?
C9 N1 C6 114.4(4) . . ?
C12 B1 C15 79.0(4) . . ?
C101 B1 C12 112.6(5) . . ?
C101 B1 C15 116.6(5) . . ?
C111 B1 C12 116.1(5) . . ?
C111 B1 C15 113.7(5) . . ?
C111 B1 C101 114.2(5) . . ?
C2 C1 H1 116.0 . . ?
C12 C1 H1 116.0 . . ?
C12 C1 C2 127.9(5) . . ?
C12 N2 C15 100.1(5) . . ?
C12 N2 C201 128.7(5) . . ?
C15 N2 C201 131.2(5) . . ?
N1 C2 C1 124.2(5) . . ?
N1 C2 C3 117.9(5) . . ?
C1 C2 C3 117.9(5) . . ?
C15 N3 C16 124.3(5) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.9(5) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4 115.8 . . ?
C5 C4 C3 128.4(8) . . ?
C5 C4 H4 115.8 . . ?
C4 C5 H5 115.7 . . ?
C4 C5 C121 128.5(8) . . ?
C121 C5 H5 115.7 . . ?
N1 C6 H6 104.8 . . ?
N1 C6 C7 112.6(5) . . ?
N1 C6 C8 113.6(5) . . ?
C7 C6 H6 104.8 . . ?
C7 C6 C8 114.9(5) . . ?
C8 C6 H6 104.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 107.2 . . ?
N1 C9 C10 112.3(5) . . ?
N1 C9 C11 110.8(5) . . ?
C10 C9 H9 107.2 . . ?
C11 C9 H9 107.2 . . ?
C11 C9 C10 111.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 B1 147.6(5) . . ?
N2 C12 B1 92.1(4) . . ?
N2 C12 C1 120.1(5) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C202 C13 H13A 109.5 . . ?
C202 C13 H13B 109.5 . . ?
C202 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C206 C14 H14A 109.5 . . ?
C206 C14 H14B 109.5 . . ?
C206 C14 H14C 109.5 . . ?
N2 C15 B1 88.8(4) . . ?
N3 C15 B1 153.4(6) . . ?
N3 C15 N2 117.8(5) . . ?
N3 C16 C17 114.9(5) . . ?
N3 C16 C18 105.9(5) . . ?
N3 C16 C19 106.7(5) . . ?
C17 C16 C18 111.9(6) . . ?
C17 C16 C19 108.4(5) . . ?
C19 C16 C18 108.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C102 C101 B1 123.3(5) . . ?
C102 C101 C106 110.9(6) . . ?
C106 C101 B1 125.8(5) . . ?
C101 C102 C103 126.2(6) . . ?
F102 C102 C101 120.3(6) . . ?
F102 C102 C103 113.5(6) . . ?
F103 C103 C102 121.6(6) . . ?
F103 C103 C104 120.6(6) . . ?
C104 C103 C102 117.8(6) . . ?
F104 C104 C103 118.3(6) . . ?
C105 C104 C103 118.5(6) . . ?
C105 C104 F104 123.1(7) . . ?
C104 C105 F105 118.2(6) . . ?
C104 C105 C106 120.8(6) . . ?
F105 C105 C106 120.9(6) . . ?
C105 C106 C101 125.7(6) . . ?
F106 C106 C101 118.8(5) . . ?
F106 C106 C105 115.5(6) . . ?
C112 C111 B1 124.9(6) . . ?
C116 C111 B1 123.2(6) . . ?
C116 C111 C112 111.9(6) . . ?
F112 C112 C111 119.6(6) . . ?
C113 C112 C111 125.2(7) . . ?
C113 C112 F112 115.2(6) . . ?
F113 C113 C112 120.0(7) . . ?
C114 C113 C112 119.8(7) . . ?
C114 C113 F113 120.2(7) . . ?
C113 C114 F114 121.0(7) . . ?
C113 C114 C115 118.6(7) . . ?
F114 C114 C115 120.3(7) . . ?
C114 C115 C116 120.5(7) . . ?
F115 C115 C114 120.3(6) . . ?
F115 C115 C116 119.1(7) . . ?
C115 C116 C111 124.0(6) . . ?
F116 C116 C111 119.9(6) . . ?
F116 C116 C115 116.1(6) . . ?
C122 C121 C5 124.1(7) . . ?
C126 C121 C5 119.1(7) . . ?
C126 C121 C122 116.9(7) . . ?
C121 C122 H122 119.0 . . ?
C121 C122 C123 121.9(7) . . ?
C123 C122 H122 119.0 . . ?
C122 C123 H123 120.1 . . ?
C124 C123 C122 119.8(6) . . ?
C124 C123 H123 120.1 . . ?
C123 C124 H124 121.5 . . ?
C125 C124 C123 117.0(6) . . ?
C125 C124 H124 121.5 . . ?
C124 C125 H125 119.3 . . ?
C124 C125 C126 121.4(6) . . ?
C126 C125 H125 119.3 . . ?
C121 C126 C125 123.0(7) . . ?
C121 C126 H126 118.5 . . ?
C125 C126 H126 118.5 . . ?
C202 C201 N2 117.5(5) . . ?
C206 C201 N2 120.2(5) . . ?
C206 C201 C202 122.4(6) . . ?
C201 C202 C13 122.6(5) . . ?
C201 C202 C203 118.8(6) . . ?
C203 C202 C13 118.6(6) . . ?
C202 C203 H203 120.2 . . ?
C204 C203 C202 119.6(6) . . ?
C204 C203 H203 120.2 . . ?
C203 C204 H204 119.9 . . ?
C203 C204 C205 120.2(6) . . ?
C205 C204 H204 119.9 . . ?
C204 C205 H205 120.1 . . ?
C206 C205 C204 119.9(6) . . ?
C206 C205 H205 120.1 . . ?
C201 C206 C14 122.0(5) . . ?
C201 C206 C205 118.9(6) . . ?
C205 C206 C14 119.0(6) . . ?

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 C2 C3 C4 -66.7(7) . . . . ?
B1 C101 C102 F102 1.7(8) . . . . ?
B1 C101 C102 C103 -179.0(5) . . . . ?
B1 C101 C106 C105 178.8(6) . . . . ?
B1 C101 C106 F106 -1.9(8) . . . . ?
B1 C111 C112 F112 -2.0(8) . . . . ?
B1 C111 C112 C113 -180.0(5) . . . . ?
B1 C111 C116 C115 -179.3(5) . . . . ?
B1 C111 C116 F116 0.8(8) . . . . ?
C1 C2 C3 C4 112.4(6) . . . . ?
N2 C201 C202 C13 1.7(8) . . . . ?
N2 C201 C202 C203 -176.2(5) . . . . ?
N2 C201 C206 C14 -2.4(8) . . . . ?
N2 C201 C206 C205 177.4(5) . . . . ?
C2 N1 C6 C7 -63.6(7) . . . . ?
C2 N1 C6 C8 69.1(7) . . . . ?
C2 N1 C9 C10 117.3(5) . . . . ?
C2 N1 C9 C11 -116.9(5) . . . . ?
C2 C1 C12 B1 8.5(12) . . . . ?
C2 C1 C12 N2 -178.5(5) . . . . ?
C2 C3 C4 C5 -28.4(10) . . . . ?
C3 C4 C5 C121 -178.4(5) . . . . ?
C4 C5 C121 C122 -17.8(11) . . . . ?
C4 C5 C121 C126 161.1(7) . . . . ?
C5 C121 C122 C123 179.6(5) . . . . ?
C5 C121 C126 C125 -179.5(5) . . . . ?
C6 N1 C2 C1 -5.2(8) . . . . ?
C6 N1 C2 C3 173.9(5) . . . . ?
C6 N1 C9 C10 -60.4(6) . . . . ?
C6 N1 C9 C11 65.4(6) . . . . ?
C9 N1 C2 C1 177.3(5) . . . . ?
C9 N1 C2 C3 -3.6(7) . . . . ?
C9 N1 C6 C7 114.1(5) . . . . ?
C9 N1 C6 C8 -113.2(5) . . . . ?
C12 B1 C15 N2 0.1(4) . . . . ?
C12 B1 C15 N3 178.1(11) . . . . ?
C12 B1 C101 C102 73.6(7) . . . . ?
C12 B1 C101 C106 -103.3(6) . . . . ?
C12 B1 C111 C112 168.2(5) . . . . ?
C12 B1 C111 C116 -14.6(8) . . . . ?
C12 C1 C2 N1 -176.2(5) . . . . ?
C12 C1 C2 C3 4.7(8) . . . . ?
C12 N2 C15 B1 -0.1(4) . . . . ?
C12 N2 C15 N3 -179.1(5) . . . . ?
C12 N2 C201 C202 101.2(6) . . . . ?
C12 N2 C201 C206 -79.4(7) . . . . ?
C13 C202 C203 C204 178.0(5) . . . . ?
C15 B1 C12 C1 173.8(8) . . . . ?
C15 B1 C12 N2 -0.1(4) . . . . ?
C15 B1 C101 C102 -15.1(8) . . . . ?
C15 B1 C101 C106 167.9(5) . . . . ?
C15 B1 C111 C112 -102.7(6) . . . . ?
C15 B1 C111 C116 74.5(7) . . . . ?
C15 N2 C12 B1 0.1(4) . . . . ?
C15 N2 C12 C1 -176.1(5) . . . . ?
C15 N2 C201 C202 -81.1(7) . . . . ?
C15 N2 C201 C206 98.3(7) . . . . ?
C15 N3 C16 C17 -10.1(9) . . . . ?
C15 N3 C16 C18 113.9(6) . . . . ?
C15 N3 C16 C19 -130.3(6) . . . . ?
C16 N3 C15 B1 3.1(15) . . . . ?
C16 N3 C15 N2 -179.2(5) . . . . ?
C101 B1 C12 C1 59.4(10) . . . . ?
C101 B1 C12 N2 -114.5(5) . . . . ?
C101 B1 C15 N2 110.0(5) . . . . ?
C101 B1 C15 N3 -72.0(13) . . . . ?
C101 B1 C111 C112 34.5(8) . . . . ?
C101 B1 C111 C116 -148.2(5) . . . . ?
C101 C102 C103 F103 -179.9(5) . . . . ?
C101 C102 C103 C104 0.2(9) . . . . ?
C102 C101 C106 C105 1.5(8) . . . . ?
C102 C101 C106 F106 -179.1(5) . . . . ?
C102 C103 C104 F104 179.4(5) . . . . ?
C102 C103 C104 C105 1.7(9) . . . . ?
F102 C102 C103 F103 -0.5(8) . . . . ?
F102 C102 C103 C104 179.5(5) . . . . ?
C103 C104 C105 F105 179.8(5) . . . . ?
C103 C104 C105 C106 -1.9(10) . . . . ?
F103 C103 C104 F104 -0.6(9) . . . . ?
F103 C103 C104 C105 -178.3(5) . . . . ?
F104 C104 C105 F105 2.3(9) . . . . ?
F104 C104 C105 C106 -179.4(5) . . . . ?
C104 C105 C106 C101 0.2(10) . . . . ?
C104 C105 C106 F106 -179.2(5) . . . . ?
F105 C105 C106 C101 178.4(5) . . . . ?
F105 C105 C106 F106 -0.9(8) . . . . ?
C106 C101 C102 F102 179.0(5) . . . . ?
C106 C101 C102 C103 -1.7(8) . . . . ?
C111 B1 C12 C1 -75.0(10) . . . . ?
C111 B1 C12 N2 111.1(5) . . . . ?
C111 B1 C15 N2 -113.8(5) . . . . ?
C111 B1 C15 N3 64.2(13) . . . . ?
C111 B1 C101 C102 -151.1(5) . . . . ?
C111 B1 C101 C106 31.9(8) . . . . ?
C111 C112 C113 F113 179.2(5) . . . . ?
C111 C112 C113 C114 -3.1(10) . . . . ?
F112 C112 C113 F113 1.2(8) . . . . ?
F112 C112 C113 C114 178.9(5) . . . . ?
C112 C111 C116 C115 -1.7(8) . . . . ?
C112 C111 C116 F116 178.3(5) . . . . ?
C112 C113 C114 F114 179.9(5) . . . . ?
C112 C113 C114 C115 2.5(10) . . . . ?
F113 C113 C114 F114 -2.4(9) . . . . ?
F113 C113 C114 C115 -179.8(5) . . . . ?
C113 C114 C115 F115 179.3(5) . . . . ?
C113 C114 C115 C116 -1.8(10) . . . . ?
F114 C114 C115 F115 1.9(9) . . . . ?
F114 C114 C115 C116 -179.2(5) . . . . ?
C114 C115 C116 C111 1.5(9) . . . . ?
C114 C115 C116 F116 -178.6(5) . . . . ?
F115 C115 C116 C111 -179.6(5) . . . . ?
F115 C115 C116 F116 0.3(8) . . . . ?
C116 C111 C112 F112 -179.5(5) . . . . ?
C116 C111 C112 C113 2.5(8) . . . . ?
C121 C122 C123 C124 -0.1(9) . . . . ?
C122 C121 C126 C125 -0.5(9) . . . . ?
C122 C123 C124 C125 -0.5(8) . . . . ?
C123 C124 C125 C126 0.6(8) . . . . ?
C124 C125 C126 C121 -0.1(9) . . . . ?
C126 C121 C122 C123 0.6(9) . . . . ?
C201 N2 C12 B1 178.3(5) . . . . ?
C201 N2 C12 C1 2.1(8) . . . . ?
C201 N2 C15 B1 -178.2(5) . . . . ?
C201 N2 C15 N3 2.8(8) . . . . ?
C201 C202 C203 C204 -4.0(8) . . . . ?
C202 C201 C206 C14 177.0(5) . . . . ?
C202 C201 C206 C205 -3.3(9) . . . . ?
C202 C203 C204 C205 2.6(9) . . . . ?
C203 C204 C205 C206 -1.4(9) . . . . ?
C204 C205 C206 C14 -178.6(5) . . . . ?
C204 C205 C206 C201 1.7(9) . . . . ?
C206 C201 C202 C13 -177.7(5) . . . . ?
C206 C201 C202 C203 4.4(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 178 electrons were 
found in a volume of 1416Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
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 -0.053 0.659 0.250 708.0 88.7 '2 C6H14'
2 0.296 0.308 0.750 708.0 88.7 '2 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_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_mo_19dec22zhy2_0m
_database_code_depnum_ccdc_archive 'CCDC 2112836'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H16 B F10 N'
_chemical_formula_sum            'C29 H16 B F10 N'
_chemical_formula_weight         579.24
_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                   8.8271(7)
_cell_length_b                   11.0748(8)
_cell_length_c                   14.0033(9)
_cell_angle_alpha                103.662(2)
_cell_angle_beta                 107.548(2)
_cell_angle_gamma                100.309(2)
_cell_volume                     1221.19(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      29.648
_cell_measurement_theta_min      2.447
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.9551.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30127
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4871
_reflns_number_total             7121
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.263
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.035
_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)+(0.0460P)²+0.2232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1169
_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:
 C2(H2), C3(H3), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C113(H113), C114(H114), C115(H115)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F122 F 0.06664(10) 0.59031(8) 0.13629(6) 0.0386(2) Uani 1 1 d . . . . .
F123 F -0.16133(10) 0.70508(8) 0.17356(7) 0.0478(2) Uani 1 1 d . . . . .
F124 F -0.08433(12) 0.89335(9) 0.35817(8) 0.0515(2) Uani 1 1 d . . . . .
F125 F 0.22275(13) 0.96078(9) 0.50666(7) 0.0520(2) Uani 1 1 d . . . . .
F126 F 0.45145(11) 0.84945(8) 0.47165(6) 0.0429(2) Uani 1 1 d . . . . .
F132 F 0.31231(11) 0.48411(8) 0.04057(6) 0.0422(2) Uani 1 1 d . . . . .
F133 F 0.37948(13) 0.57528(10) -0.10632(7) 0.0534(3) Uani 1 1 d . . . . .
F134 F 0.54196(14) 0.82619(11) -0.05831(8) 0.0646(3) Uani 1 1 d . . . . .
F135 F 0.62187(13) 0.98990(9) 0.13976(8) 0.0580(3) Uani 1 1 d . . . . .
F136 F 0.55190(11) 0.90209(7) 0.28672(6) 0.0396(2) Uani 1 1 d . . . . .
N1 N 0.27334(13) 0.38053(11) 0.21669(8) 0.0290(2) Uani 1 1 d . . . . .
C1 C 0.32494(16) 0.48919(13) 0.23477(10) 0.0284(3) Uani 1 1 d . . . . .
C2 C 0.57832(16) 0.67221(13) 0.36616(10) 0.0311(3) Uani 1 1 d . . . . .
H2 H 0.654625 0.753199 0.382868 0.037 Uiso 1 1 calc R . . . .
C3 C 0.62784(18) 0.59797(14) 0.42417(11) 0.0342(3) Uani 1 1 d . . . . .
H3 H 0.552597 0.516649 0.408021 0.041 Uiso 1 1 calc R . . . .
C4 C -0.0498(2) 0.28430(16) 0.06420(13) 0.0468(4) Uani 1 1 d . . . . .
H4A H -0.074113 0.348179 0.114941 0.070 Uiso 1 1 calc GR . . . .
H4B H -0.152995 0.230627 0.007529 0.070 Uiso 1 1 calc GR . . . .
H4C H 0.021880 0.328757 0.034457 0.070 Uiso 1 1 calc GR . . . .
C5 C 0.4604(2) 0.22980(16) 0.31622(13) 0.0461(4) Uani 1 1 d . . . . .
H5A H 0.522156 0.285779 0.288080 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.511776 0.159898 0.325752 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.461646 0.280414 0.384214 0.069 Uiso 1 1 calc GR . . . .
C101 C 0.78700(17) 0.62777(14) 0.51106(10) 0.0333(3) Uani 1 1 d . . . . .
C102 C 0.82979(19) 0.53038(16) 0.55262(12) 0.0404(3) Uani 1 1 d . . . . .
H102 H 0.754647 0.446882 0.525989 0.048 Uiso 1 1 calc R . . . .
C103 C 0.9805(2) 0.55405(18) 0.63222(13) 0.0483(4) Uani 1 1 d . . . . .
H103 H 1.008148 0.486436 0.658908 0.058 Uiso 1 1 calc R . . . .
C104 C 1.0897(2) 0.67412(19) 0.67263(13) 0.0500(4) Uani 1 1 d . . . . .
H104 H 1.192643 0.689806 0.727233 0.060 Uiso 1 1 calc R . . . .
C105 C 1.0494(2) 0.77279(18) 0.63351(12) 0.0485(4) Uani 1 1 d . . . . .
H105 H 1.124618 0.856345 0.661413 0.058 Uiso 1 1 calc R . . . .
C106 C 0.89926(19) 0.74919(15) 0.55368(11) 0.0405(3) Uani 1 1 d . . . . .
H106 H 0.872439 0.817351 0.527512 0.049 Uiso 1 1 calc R . . . .
C111 C 0.19725(17) 0.24847(12) 0.19140(10) 0.0302(3) Uani 1 1 d . . . . .
C112 C 0.03575(18) 0.20058(14) 0.11882(11) 0.0352(3) Uani 1 1 d . . . . .
C113 C -0.0408(2) 0.07249(15) 0.09928(13) 0.0452(4) Uani 1 1 d . . . . .
H113 H -0.151546 0.036345 0.051462 0.054 Uiso 1 1 calc R . . . .
C114 C 0.0416(2) -0.00374(16) 0.14842(14) 0.0520(4) Uani 1 1 d . . . . .
H114 H -0.013737 -0.091307 0.134857 0.062 Uiso 1 1 calc R . . . .
C115 C 0.2029(2) 0.04562(15) 0.21681(13) 0.0467(4) Uani 1 1 d . . . . .
H115 H 0.258102 -0.009312 0.248051 0.056 Uiso 1 1 calc R . . . .
C116 C 0.28646(19) 0.17395(14) 0.24104(11) 0.0359(3) Uani 1 1 d . . . . .
C121 C 0.26925(16) 0.71200(12) 0.30239(10) 0.0262(3) Uani 1 1 d . . . . .
C122 C 0.10989(16) 0.68136(12) 0.23049(10) 0.0287(3) Uani 1 1 d . . . . .
C123 C -0.01022(16) 0.73845(13) 0.24778(11) 0.0321(3) Uani 1 1 d . . . . .
C124 C 0.02821(18) 0.83318(13) 0.34122(12) 0.0354(3) Uani 1 1 d . . . . .
C125 C 0.18401(19) 0.86751(13) 0.41569(11) 0.0347(3) Uani 1 1 d . . . . .
C126 C 0.30094(17) 0.80757(13) 0.39539(10) 0.0306(3) Uani 1 1 d . . . . .
C131 C 0.43590(15) 0.68742(12) 0.17271(10) 0.0278(3) Uani 1 1 d . . . . .
C132 C 0.39336(16) 0.60996(13) 0.07012(11) 0.0318(3) Uani 1 1 d . . . . .
C133 C 0.42748(18) 0.65449(15) -0.00755(11) 0.0382(3) Uani 1 1 d . . . . .
C134 C 0.50724(19) 0.78231(17) 0.01613(12) 0.0423(4) Uani 1 1 d . . . . .
C135 C 0.54743(18) 0.86423(14) 0.11567(12) 0.0388(3) Uani 1 1 d . . . . .
C136 C 0.51099(16) 0.81608(13) 0.19091(10) 0.0310(3) Uani 1 1 d . . . . .
B1 B 0.40596(18) 0.64325(14) 0.27112(11) 0.0276(3) 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
F122 C122 1.3538(15) . ?
F123 C123 1.3424(16) . ?
F124 C124 1.3385(15) . ?
F125 C125 1.3401(16) . ?
F126 C126 1.3456(15) . ?
F132 C132 1.3483(16) . ?
F133 C133 1.3425(17) . ?
F134 C134 1.3399(16) . ?
F135 C135 1.3416(17) . ?
F136 C136 1.3486(16) . ?
N1 C1 1.1446(17) . ?
N1 C111 1.4057(17) . ?
C1 B1 1.617(2) . ?
C2 C3 1.3255(18) . ?
C2 B1 1.6098(19) . ?
C3 C101 1.4754(19) . ?
C4 C112 1.501(2) . ?
C5 C116 1.492(2) . ?
C101 C102 1.3980(19) . ?
C101 C106 1.391(2) . ?
C102 C103 1.387(2) . ?
C103 C104 1.369(3) . ?
C104 C105 1.387(2) . ?
C105 C106 1.385(2) . ?
C111 C112 1.396(2) . ?
C111 C116 1.3992(18) . ?
C112 C113 1.381(2) . ?
C113 C114 1.381(2) . ?
C114 C115 1.377(2) . ?
C115 C116 1.388(2) . ?
C121 C122 1.3861(18) . ?
C121 C126 1.3849(18) . ?
C121 B1 1.6485(19) . ?
C122 C123 1.3802(18) . ?
C123 C124 1.373(2) . ?
C124 C125 1.373(2) . ?
C125 C126 1.3856(19) . ?
C131 C132 1.3849(18) . ?
C131 C136 1.3868(18) . ?
C131 B1 1.6433(19) . ?
C132 C133 1.384(2) . ?
C133 C134 1.375(2) . ?
C134 C135 1.372(2) . ?
C135 C136 1.3806(19) . ?

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 C111 175.40(13) . . ?
N1 C1 B1 174.87(13) . . ?
C3 C2 B1 128.56(13) . . ?
C2 C3 C101 127.13(13) . . ?
C102 C101 C3 119.35(13) . . ?
C106 C101 C3 122.96(12) . . ?
C106 C101 C102 117.68(13) . . ?
C103 C102 C101 120.87(15) . . ?
C104 C103 C102 120.50(15) . . ?
C103 C104 C105 119.75(14) . . ?
C106 C105 C104 119.84(16) . . ?
C105 C106 C101 121.35(14) . . ?
C112 C111 N1 117.40(11) . . ?
C112 C111 C116 124.22(13) . . ?
C116 C111 N1 118.38(13) . . ?
C111 C112 C4 121.48(13) . . ?
C113 C112 C4 121.73(14) . . ?
C113 C112 C111 116.79(13) . . ?
C112 C113 C114 120.80(16) . . ?
C115 C114 C113 120.80(15) . . ?
C114 C115 C116 121.36(14) . . ?
C111 C116 C5 121.86(13) . . ?
C115 C116 C5 122.19(13) . . ?
C115 C116 C111 115.95(14) . . ?
C122 C121 B1 120.28(11) . . ?
C126 C121 C122 114.20(12) . . ?
C126 C121 B1 125.39(11) . . ?
F122 C122 C121 118.99(11) . . ?
F122 C122 C123 116.70(12) . . ?
C123 C122 C121 124.32(12) . . ?
F123 C123 C122 120.89(12) . . ?
F123 C123 C124 120.06(12) . . ?
C124 C123 C122 119.03(13) . . ?
F124 C124 C123 120.11(13) . . ?
F124 C124 C125 120.52(13) . . ?
C125 C124 C123 119.35(12) . . ?
F125 C125 C124 119.63(13) . . ?
F125 C125 C126 120.52(13) . . ?
C124 C125 C126 119.83(13) . . ?
F126 C126 C121 120.90(12) . . ?
F126 C126 C125 115.82(12) . . ?
C121 C126 C125 123.27(13) . . ?
C132 C131 C136 114.25(12) . . ?
C132 C131 B1 127.32(12) . . ?
C136 C131 B1 118.43(11) . . ?
F132 C132 C131 120.29(12) . . ?
F132 C132 C133 116.12(12) . . ?
C133 C132 C131 123.58(13) . . ?
F133 C133 C132 120.80(14) . . ?
F133 C133 C134 119.67(13) . . ?
C134 C133 C132 119.50(13) . . ?
F134 C134 C133 119.97(14) . . ?
F134 C134 C135 120.69(15) . . ?
C135 C134 C133 119.33(13) . . ?
F135 C135 C134 120.29(13) . . ?
F135 C135 C136 120.32(14) . . ?
C134 C135 C136 119.39(14) . . ?
F136 C136 C131 119.78(11) . . ?
F136 C136 C135 116.34(12) . . ?
C135 C136 C131 123.88(13) . . ?
C1 B1 C121 106.40(11) . . ?
C1 B1 C131 110.53(11) . . ?
C2 B1 C1 105.87(10) . . ?
C2 B1 C121 115.35(11) . . ?
C2 B1 C131 110.97(11) . . ?
C131 B1 C121 107.60(10) . . ?

_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_mo_20aug23zhy11_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2112838'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 B F10 N2'
_chemical_formula_sum            'C38 H33 B F10 N2'
_chemical_formula_weight         718.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.684(6)
_cell_length_b                   12.759(6)
_cell_length_c                   19.053(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.678(9)
_cell_angle_gamma                90
_cell_volume                     3519(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      19.524
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0920 after correction.
The Ratio of minimum to maximum transmission is 0.7196.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2428
_diffrn_reflns_av_unetI/netI     0.2181
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25560
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.245
_diffrn_reflns_theta_max         23.245
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      150.15
_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 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2048
_reflns_number_total             5041
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.301
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2210
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      0.897
_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)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C203(H203), C204(H204), C205(H205)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7209(5) 0.3167(6) 0.6399(4) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.7017(4) 0.1463(5) 0.5332(4) 0.0346(17) Uani 1 1 d . . . . .
H1 H 0.737182 0.083786 0.534918 0.042 Uiso 1 1 calc R . . . .
N1 N 0.6166(3) 0.0970(4) 0.4190(3) 0.0368(14) Uani 1 1 d . . . . .
N2 N 0.7927(4) 0.2285(4) 0.6401(3) 0.0349(14) Uani 1 1 d . . . . .
C2 C 0.6330(4) 0.1622(5) 0.4764(4) 0.0363(17) Uani 1 1 d . . . . .
C3 C 0.5726(4) 0.2575(4) 0.4740(3) 0.0357(17) Uani 1 1 d . . . . .
H3A H 0.510785 0.239414 0.447430 0.043 Uiso 1 1 calc R . . . .
H3B H 0.565083 0.274840 0.523370 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6061(4) 0.3535(5) 0.4410(3) 0.0392(18) Uani 1 1 d . . . . .
H4 H 0.563896 0.410274 0.432583 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6883(4) 0.3680(5) 0.4222(3) 0.0393(18) Uani 1 1 d . . . . .
H5 H 0.727058 0.308239 0.423634 0.047 Uiso 1 1 calc R . . . .
C6 C 0.6525(4) -0.0116(5) 0.4192(3) 0.0402(18) Uani 1 1 d . . . . .
H6 H 0.621321 -0.043654 0.373568 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7562(4) -0.0185(5) 0.4176(4) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.772636 0.031759 0.382934 0.085 Uiso 1 1 calc GR . . . .
H7B H 0.771634 -0.089594 0.404026 0.085 Uiso 1 1 calc GR . . . .
H7C H 0.790859 -0.002188 0.464960 0.085 Uiso 1 1 calc GR . . . .
C8 C 0.6238(5) -0.0780(5) 0.4780(4) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.644564 -0.150342 0.473574 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.556382 -0.076751 0.473903 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.651970 -0.049808 0.524442 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.5582(4) 0.1297(5) 0.3503(3) 0.0415(18) Uani 1 1 d . . . . .
H9 H 0.541233 0.204870 0.355628 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6126(5) 0.1242(6) 0.2886(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.630538 0.051372 0.281701 0.095 Uiso 1 1 calc GR . . . .
H10B H 0.668203 0.167687 0.299581 0.095 Uiso 1 1 calc GR . . . .
H10C H 0.574066 0.149861 0.244986 0.095 Uiso 1 1 calc GR . . . .
C11 C 0.4692(4) 0.0684(5) 0.3354(4) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.483187 -0.006523 0.333617 0.085 Uiso 1 1 calc GR . . . .
H11B H 0.433643 0.090576 0.289646 0.085 Uiso 1 1 calc GR . . . .
H11C H 0.433088 0.081444 0.373344 0.085 Uiso 1 1 calc GR . . . .
C12 C 0.7216(5) 0.2179(5) 0.5886(4) 0.0371(17) Uani 1 1 d . . . . .
C13 C 0.9152(4) 0.2178(5) 0.5316(3) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.884892 0.164861 0.498427 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.972161 0.241291 0.516027 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.873698 0.277671 0.532692 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.8515(5) 0.1662(5) 0.7825(3) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.841112 0.241634 0.786842 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.882115 0.138549 0.828476 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.792016 0.130707 0.768408 0.076 Uiso 1 1 calc GR . . . .
C101 C 0.6566(4) 0.3156(5) 0.7019(3) 0.0357(17) Uani 1 1 d . . . . .
C102 C 0.6815(5) 0.3751(5) 0.7633(4) 0.0392(18) Uani 1 1 d . . . . .
F102 F 0.7592(3) 0.4342(3) 0.77271(19) 0.0505(11) Uani 1 1 d . . . . .
C103 C 0.6318(5) 0.3750(5) 0.8190(4) 0.0411(18) Uani 1 1 d . . . . .
F103 F 0.6606(3) 0.4335(3) 0.8782(2) 0.0601(12) Uani 1 1 d . . . . .
F104 F 0.5015(3) 0.3185(3) 0.8664(2) 0.0625(12) Uani 1 1 d . . . . .
C104 C 0.5528(5) 0.3173(6) 0.8126(4) 0.050(2) Uani 1 1 d . . . . .
C105 C 0.5238(5) 0.2574(6) 0.7532(4) 0.051(2) Uani 1 1 d . . . . .
F105 F 0.4466(3) 0.1996(3) 0.7477(2) 0.0660(13) Uani 1 1 d . . . . .
F106 F 0.5438(3) 0.1999(3) 0.6417(2) 0.0571(12) Uani 1 1 d . . . . .
C106 C 0.5760(5) 0.2595(5) 0.7003(4) 0.0414(18) Uani 1 1 d . . . . .
C111 C 0.7459(5) 0.4300(5) 0.6122(3) 0.0356(17) Uani 1 1 d . . . . .
C112 C 0.6797(5) 0.4996(5) 0.5816(3) 0.0365(17) Uani 1 1 d . . . . .
F112 F 0.5881(2) 0.4713(3) 0.57678(19) 0.0458(10) Uani 1 1 d . . . . .
C113 C 0.6983(5) 0.5965(5) 0.5561(4) 0.0427(19) Uani 1 1 d . . . . .
F113 F 0.6264(3) 0.6589(3) 0.52609(19) 0.0526(11) Uani 1 1 d . . . . .
C114 C 0.7865(5) 0.6288(5) 0.5622(4) 0.0415(18) Uani 1 1 d . . . . .
F114 F 0.8045(3) 0.7252(3) 0.53820(19) 0.0542(11) Uani 1 1 d . . . . .
C115 C 0.8561(5) 0.5654(5) 0.5918(4) 0.0425(19) Uani 1 1 d . . . . .
F115 F 0.9450(3) 0.5972(3) 0.5991(2) 0.0575(12) Uani 1 1 d . . . . .
C116 C 0.8349(5) 0.4701(5) 0.6174(3) 0.0378(18) Uani 1 1 d . . . . .
F116 F 0.9078(2) 0.4103(3) 0.64816(19) 0.0476(10) Uani 1 1 d . . . . .
C121 C 0.7251(5) 0.4661(5) 0.3995(3) 0.0379(18) Uani 1 1 d . . . . .
C122 C 0.8212(5) 0.4740(6) 0.4017(3) 0.0465(19) Uani 1 1 d . . . . .
H122 H 0.859432 0.414372 0.413636 0.056 Uiso 1 1 calc R . . . .
C123 C 0.8603(5) 0.5692(6) 0.3864(4) 0.057(2) Uani 1 1 d . . . . .
H123 H 0.925206 0.574576 0.388427 0.069 Uiso 1 1 calc R . . . .
C124 C 0.8050(6) 0.6553(6) 0.3685(4) 0.056(2) Uani 1 1 d . . . . .
H124 H 0.832357 0.720071 0.358978 0.067 Uiso 1 1 calc R . . . .
C125 C 0.7105(6) 0.6491(6) 0.3642(4) 0.056(2) Uani 1 1 d . . . . .
H125 H 0.672571 0.708454 0.350681 0.067 Uiso 1 1 calc R . . . .
C126 C 0.6716(5) 0.5543(5) 0.3800(3) 0.048(2) Uani 1 1 d . . . . .
H126 H 0.606557 0.549935 0.377400 0.058 Uiso 1 1 calc R . . . .
C201 C 0.8827(4) 0.1817(5) 0.6579(3) 0.0338(17) Uani 1 1 d . . . . .
C202 C 0.9108(5) 0.1476(5) 0.7279(4) 0.0391(18) Uani 1 1 d . . . . .
C203 C 0.9968(5) 0.0989(5) 0.7443(4) 0.053(2) Uani 1 1 d . . . . .
H203 H 1.018337 0.076913 0.791861 0.063 Uiso 1 1 calc R . . . .
C204 C 1.0516(5) 0.0820(5) 0.6929(5) 0.057(2) Uani 1 1 d . . . . .
H204 H 1.108302 0.045009 0.704267 0.068 Uiso 1 1 calc R . . . .
C205 C 1.0227(4) 0.1195(5) 0.6247(4) 0.050(2) Uani 1 1 d . . . . .
H205 H 1.061417 0.110090 0.590025 0.061 Uiso 1 1 calc R . . . .
C206 C 0.9384(4) 0.1708(5) 0.6054(4) 0.0404(18) 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
B1 N2 1.542(9) . ?
B1 C12 1.596(10) . ?
B1 C101 1.632(9) . ?
B1 C111 1.603(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(8) . ?
C1 C12 1.390(8) . ?
N1 C2 1.363(7) . ?
N1 C6 1.481(7) . ?
N1 C9 1.499(7) . ?
N2 C12 1.313(7) . ?
N2 C201 1.437(7) . ?
C2 C3 1.500(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.328(8) . ?
C5 H5 0.9500 . ?
C5 C121 1.457(8) . ?
C6 H6 1.0000 . ?
C6 C7 1.532(8) . ?
C6 C8 1.519(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.530(8) . ?
C9 C11 1.508(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C206 1.513(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C202 1.485(8) . ?
C101 C102 1.390(8) . ?
C101 C106 1.379(8) . ?
C102 F102 1.355(7) . ?
C102 C103 1.385(8) . ?
C103 F103 1.359(7) . ?
C103 C104 1.362(9) . ?
F104 C104 1.370(7) . ?
C104 C105 1.373(9) . ?
C105 F105 1.342(7) . ?
C105 C106 1.365(8) . ?
F106 C106 1.368(7) . ?
C111 C112 1.372(8) . ?
C111 C116 1.391(8) . ?
C112 F112 1.380(6) . ?
C112 C113 1.373(8) . ?
C113 F113 1.368(7) . ?
C113 C114 1.346(9) . ?
C114 F114 1.354(7) . ?
C114 C115 1.351(9) . ?
C115 F115 1.351(7) . ?
C115 C116 1.366(8) . ?
C116 F116 1.363(7) . ?
C121 C122 1.407(8) . ?
C121 C126 1.388(8) . ?
C122 H122 0.9500 . ?
C122 C123 1.396(8) . ?
C123 H123 0.9500 . ?
C123 C124 1.374(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.379(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.391(8) . ?
C126 H126 0.9500 . ?
C201 C202 1.398(8) . ?
C201 C206 1.401(8) . ?
C202 C203 1.396(8) . ?
C203 H203 0.9500 . ?
C203 C204 1.386(9) . ?
C204 H204 0.9500 . ?
C204 C205 1.382(9) . ?
C205 H205 0.9500 . ?
C205 C206 1.394(8) . ?

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 C12 49.4(4) . . ?
N2 B1 C101 118.1(5) . . ?
N2 B1 C111 117.7(5) . . ?
C12 B1 C101 120.0(5) . . ?
C12 B1 C111 119.0(6) . . ?
C111 B1 C101 116.1(6) . . ?
C2 C1 H1 118.7 . . ?
C2 C1 C12 122.5(6) . . ?
C12 C1 H1 118.7 . . ?
C2 N1 C6 123.6(5) . . ?
C2 N1 C9 121.9(5) . . ?
C6 N1 C9 114.5(5) . . ?
C12 N2 B1 67.4(5) . . ?
C12 N2 C201 135.8(5) . . ?
C201 N2 B1 154.8(6) . . ?
C1 C2 C3 119.9(6) . . ?
N1 C2 C1 123.5(6) . . ?
N1 C2 C3 116.6(6) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 116.1(5) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4 116.4 . . ?
C5 C4 C3 127.3(6) . . ?
C5 C4 H4 116.4 . . ?
C4 C5 H5 116.6 . . ?
C4 C5 C121 126.9(6) . . ?
C121 C5 H5 116.6 . . ?
N1 C6 H6 105.7 . . ?
N1 C6 C7 114.1(5) . . ?
N1 C6 C8 112.5(5) . . ?
C7 C6 H6 105.7 . . ?
C8 C6 H6 105.7 . . ?
C8 C6 C7 112.5(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 107.1 . . ?
N1 C9 C10 111.2(5) . . ?
N1 C9 C11 111.7(5) . . ?
C10 C9 H9 107.1 . . ?
C11 C9 H9 107.1 . . ?
C11 C9 C10 112.3(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 B1 164.2(7) . . ?
N2 C12 B1 63.1(5) . . ?
N2 C12 C1 132.4(6) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C206 C13 H13A 109.5 . . ?
C206 C13 H13B 109.5 . . ?
C206 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C202 C14 H14A 109.5 . . ?
C202 C14 H14B 109.5 . . ?
C202 C14 H14C 109.5 . . ?
C102 C101 B1 120.2(6) . . ?
C106 C101 B1 126.0(6) . . ?
C106 C101 C102 113.9(6) . . ?
F102 C102 C101 120.8(6) . . ?
F102 C102 C103 116.0(6) . . ?
C103 C102 C101 123.1(7) . . ?
F103 C103 C102 120.3(6) . . ?
F103 C103 C104 120.8(7) . . ?
C104 C103 C102 118.8(7) . . ?
C103 C104 F104 119.6(7) . . ?
C103 C104 C105 121.1(7) . . ?
F104 C104 C105 119.3(7) . . ?
F105 C105 C104 120.7(7) . . ?
F105 C105 C106 121.7(7) . . ?
C106 C105 C104 117.6(7) . . ?
C105 C106 C101 125.4(7) . . ?
C105 C106 F106 115.6(6) . . ?
F106 C106 C101 118.9(6) . . ?
C112 C111 B1 122.5(6) . . ?
C112 C111 C116 112.5(6) . . ?
C116 C111 B1 124.9(6) . . ?
C111 C112 F112 118.2(6) . . ?
C111 C112 C113 124.3(6) . . ?
C113 C112 F112 117.5(6) . . ?
F113 C113 C112 119.1(6) . . ?
C114 C113 C112 119.4(7) . . ?
C114 C113 F113 121.5(7) . . ?
C113 C114 F114 119.3(7) . . ?
C113 C114 C115 120.2(6) . . ?
C115 C114 F114 120.5(6) . . ?
C114 C115 F115 120.9(6) . . ?
C114 C115 C116 118.7(6) . . ?
F115 C115 C116 120.4(6) . . ?
C115 C116 C111 124.7(6) . . ?
F116 C116 C111 119.1(6) . . ?
F116 C116 C115 116.2(6) . . ?
C122 C121 C5 118.2(6) . . ?
C126 C121 C5 123.6(6) . . ?
C126 C121 C122 118.0(6) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 C121 120.1(7) . . ?
C123 C122 H122 119.9 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.1(7) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.5 . . ?
C123 C124 C125 121.0(7) . . ?
C125 C124 H124 119.5 . . ?
C124 C125 H125 120.6 . . ?
C124 C125 C126 118.8(7) . . ?
C126 C125 H125 120.6 . . ?
C121 C126 C125 121.9(7) . . ?
C121 C126 H126 119.0 . . ?
C125 C126 H126 119.0 . . ?
C202 C201 N2 117.8(6) . . ?
C202 C201 C206 122.4(6) . . ?
C206 C201 N2 119.8(6) . . ?
C201 C202 C14 120.4(6) . . ?
C203 C202 C14 121.9(7) . . ?
C203 C202 C201 117.7(6) . . ?
C202 C203 H203 119.3 . . ?
C204 C203 C202 121.4(7) . . ?
C204 C203 H203 119.3 . . ?
C203 C204 H204 120.4 . . ?
C205 C204 C203 119.2(7) . . ?
C205 C204 H204 120.4 . . ?
C204 C205 H205 119.0 . . ?
C204 C205 C206 122.0(7) . . ?
C206 C205 H205 119.0 . . ?
C201 C206 C13 123.8(6) . . ?
C205 C206 C13 118.9(6) . . ?
C205 C206 C201 117.2(6) . . ?

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 N2 C12 C1 176.3(8) . . . . ?
B1 N2 C201 C202 74.4(14) . . . . ?
B1 N2 C201 C206 -106.2(13) . . . . ?
B1 C101 C102 F102 -0.4(9) . . . . ?
B1 C101 C102 C103 -177.8(6) . . . . ?
B1 C101 C106 C105 178.6(6) . . . . ?
B1 C101 C106 F106 -1.3(10) . . . . ?
B1 C111 C112 F112 2.0(9) . . . . ?
B1 C111 C112 C113 -178.7(6) . . . . ?
B1 C111 C116 C115 177.9(6) . . . . ?
B1 C111 C116 F116 0.0(10) . . . . ?
C1 C2 C3 C4 88.9(7) . . . . ?
N1 C2 C3 C4 -89.4(7) . . . . ?
N2 B1 C12 C1 -170(2) . . . . ?
N2 B1 C101 C102 95.9(7) . . . . ?
N2 B1 C101 C106 -84.3(9) . . . . ?
N2 B1 C111 C112 152.0(6) . . . . ?
N2 B1 C111 C116 -29.5(10) . . . . ?
N2 C201 C202 C14 -4.1(9) . . . . ?
N2 C201 C202 C203 177.8(5) . . . . ?
N2 C201 C206 C13 8.0(9) . . . . ?
N2 C201 C206 C205 -176.4(6) . . . . ?
C2 C1 C12 B1 2(3) . . . . ?
C2 C1 C12 N2 -165.4(6) . . . . ?
C2 N1 C6 C7 -73.4(7) . . . . ?
C2 N1 C6 C8 56.2(8) . . . . ?
C2 N1 C9 C10 121.1(6) . . . . ?
C2 N1 C9 C11 -112.5(6) . . . . ?
C2 C3 C4 C5 -9.6(10) . . . . ?
C3 C4 C5 C121 -170.6(6) . . . . ?
C4 C5 C121 C122 161.7(7) . . . . ?
C4 C5 C121 C126 -14.2(10) . . . . ?
C5 C121 C122 C123 -174.4(6) . . . . ?
C5 C121 C126 C125 174.7(6) . . . . ?
C6 N1 C2 C1 17.3(9) . . . . ?
C6 N1 C2 C3 -164.4(5) . . . . ?
C6 N1 C9 C10 -60.2(7) . . . . ?
C6 N1 C9 C11 66.2(7) . . . . ?
C9 N1 C2 C1 -164.1(6) . . . . ?
C9 N1 C2 C3 14.2(8) . . . . ?
C9 N1 C6 C7 107.9(6) . . . . ?
C9 N1 C6 C8 -122.5(6) . . . . ?
C12 B1 N2 C201 160.1(13) . . . . ?
C12 B1 C101 C102 153.0(6) . . . . ?
C12 B1 C101 C106 -27.2(10) . . . . ?
C12 B1 C111 C112 95.2(8) . . . . ?
C12 B1 C111 C116 -86.2(9) . . . . ?
C12 C1 C2 N1 175.0(6) . . . . ?
C12 C1 C2 C3 -3.2(9) . . . . ?
C12 N2 C201 C202 -132.3(7) . . . . ?
C12 N2 C201 C206 47.0(10) . . . . ?
C14 C202 C203 C204 -180.0(6) . . . . ?
C101 B1 N2 C12 106.9(7) . . . . ?
C101 B1 N2 C201 -93.0(13) . . . . ?
C101 B1 C12 C1 87(2) . . . . ?
C101 B1 C12 N2 -102.8(7) . . . . ?
C101 B1 C111 C112 -60.1(8) . . . . ?
C101 B1 C111 C116 118.5(7) . . . . ?
C101 C102 C103 F103 178.8(5) . . . . ?
C101 C102 C103 C104 -2.7(10) . . . . ?
C102 C101 C106 C105 -1.6(10) . . . . ?
C102 C101 C106 F106 178.6(5) . . . . ?
C102 C103 C104 F104 -178.3(5) . . . . ?
C102 C103 C104 C105 2.0(10) . . . . ?
F102 C102 C103 F103 1.3(9) . . . . ?
F102 C102 C103 C104 179.8(5) . . . . ?
C103 C104 C105 F105 179.1(6) . . . . ?
C103 C104 C105 C106 -1.2(10) . . . . ?
F103 C103 C104 F104 0.3(10) . . . . ?
F103 C103 C104 C105 -179.5(6) . . . . ?
F104 C104 C105 F105 -0.7(10) . . . . ?
F104 C104 C105 C106 179.0(6) . . . . ?
C104 C105 C106 C101 1.1(11) . . . . ?
C104 C105 C106 F106 -179.1(6) . . . . ?
F105 C105 C106 C101 -179.2(6) . . . . ?
F105 C105 C106 F106 0.6(10) . . . . ?
C106 C101 C102 F102 179.8(6) . . . . ?
C106 C101 C102 C103 2.4(9) . . . . ?
C111 B1 N2 C12 -105.8(7) . . . . ?
C111 B1 N2 C201 54.3(15) . . . . ?
C111 B1 C12 C1 -67(2) . . . . ?
C111 B1 C12 N2 102.9(7) . . . . ?
C111 B1 C101 C102 -52.0(8) . . . . ?
C111 B1 C101 C106 127.9(7) . . . . ?
C111 C112 C113 F113 179.5(6) . . . . ?
C111 C112 C113 C114 -1.8(10) . . . . ?
C112 C111 C116 C115 -3.4(10) . . . . ?
C112 C111 C116 F116 178.6(5) . . . . ?
C112 C113 C114 F114 -178.7(5) . . . . ?
C112 C113 C114 C115 1.5(10) . . . . ?
F112 C112 C113 F113 -1.3(8) . . . . ?
F112 C112 C113 C114 177.5(6) . . . . ?
C113 C114 C115 F115 -179.2(6) . . . . ?
C113 C114 C115 C116 -2.3(10) . . . . ?
F113 C113 C114 F114 0.0(10) . . . . ?
F113 C113 C114 C115 -179.8(6) . . . . ?
C114 C115 C116 C111 3.4(10) . . . . ?
C114 C115 C116 F116 -178.6(6) . . . . ?
F114 C114 C115 F115 1.0(10) . . . . ?
F114 C114 C115 C116 177.9(6) . . . . ?
F115 C115 C116 C111 -179.6(6) . . . . ?
F115 C115 C116 F116 -1.6(9) . . . . ?
C116 C111 C112 F112 -176.7(5) . . . . ?
C116 C111 C112 C113 2.6(9) . . . . ?
C121 C122 C123 C124 -0.6(10) . . . . ?
C122 C121 C126 C125 -1.2(10) . . . . ?
C122 C123 C124 C125 -1.0(11) . . . . ?
C123 C124 C125 C126 1.5(11) . . . . ?
C124 C125 C126 C121 -0.4(10) . . . . ?
C126 C121 C122 C123 1.7(10) . . . . ?
C201 N2 C12 B1 -168.0(8) . . . . ?
C201 N2 C12 C1 8.3(12) . . . . ?
C201 C202 C203 C204 -1.9(10) . . . . ?
C202 C201 C206 C13 -172.7(6) . . . . ?
C202 C201 C206 C205 2.9(9) . . . . ?
C202 C203 C204 C205 3.8(11) . . . . ?
C203 C204 C205 C206 -2.3(11) . . . . ?
C204 C205 C206 C13 174.8(6) . . . . ?
C204 C205 C206 C201 -0.9(10) . . . . ?
C206 C201 C202 C14 176.6(6) . . . . ?
C206 C201 C202 C203 -1.5(9) . . . . ?

_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_mo_20aug09zhy1_0m
_database_code_depnum_ccdc_archive 'CCDC 2112837'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 B F10 N'
_chemical_formula_sum            'C29 H24 B F10 N'
_chemical_formula_weight         587.30
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   28.371(3)
_cell_length_b                   8.6644(9)
_cell_length_c                   22.055(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5421.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      20.977
_cell_measurement_theta_min      2.340
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1318 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.8378. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27507
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_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       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2499
_reflns_number_total             4738
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.184
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.020
_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)+(0.0467P)²+1.4648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.57628(9) 0.0548(3) 0.38803(11) 0.0302(7) Uani 1 1 d . . . . .
C1 C 0.59639(13) 0.1966(4) 0.29795(14) 0.0276(9) Uani 1 1 d . . . . .
H1 H 0.5713(10) 0.265(4) 0.3070(11) 0.017(8) Uiso 1 1 d . . . . .
B1 B 0.62327(13) 0.2468(5) 0.24501(16) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.60305(11) 0.0744(4) 0.33831(14) 0.0246(9) Uani 1 1 d . . . . .
C3 C 0.64139(11) -0.0436(4) 0.32642(13) 0.0275(9) Uani 1 1 d . . . . .
H3A H 0.630003 -0.144064 0.339205 0.033 Uiso 1 1 calc R . . . .
H3B H 0.646874 -0.048644 0.283051 0.033 Uiso 1 1 calc R . . . .
C4 C 0.68745(11) -0.0134(4) 0.35724(14) 0.0291(9) Uani 1 1 d . . . . .
H4 H 0.710662 -0.088064 0.352053 0.035 Uiso 1 1 calc R . . . .
C5 C 0.69900(11) 0.1065(4) 0.39089(14) 0.0303(9) Uani 1 1 d . . . . .
H5 H 0.676412 0.183207 0.396025 0.036 Uiso 1 1 calc R . . . .
C6 C 0.53194(12) 0.1422(5) 0.39932(16) 0.0413(11) Uani 1 1 d . . . . .
H6 H 0.517103 0.090579 0.433946 0.050 Uiso 1 1 calc R . . . .
C7 C 0.53984(14) 0.3088(5) 0.42003(17) 0.0609(13) Uani 1 1 d . . . . .
H7A H 0.511031 0.349492 0.436345 0.091 Uiso 1 1 calc GR . . . .
H7B H 0.549564 0.370385 0.386067 0.091 Uiso 1 1 calc GR . . . .
H7C H 0.563871 0.311106 0.450653 0.091 Uiso 1 1 calc GR . . . .
C8 C 0.49624(12) 0.1288(5) 0.34771(17) 0.0558(12) Uani 1 1 d . . . . .
H8A H 0.502654 0.206377 0.317766 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.464985 0.143051 0.363433 0.084 Uiso 1 1 calc GR . . . .
H8C H 0.498640 0.028420 0.329518 0.084 Uiso 1 1 calc GR . . . .
C9 C 0.58785(12) -0.0629(4) 0.43555(14) 0.0344(10) Uani 1 1 d . . . . .
H9 H 0.619069 -0.104337 0.425727 0.041 Uiso 1 1 calc R . . . .
C10 C 0.59154(14) 0.0117(5) 0.49807(15) 0.0557(13) Uani 1 1 d . . . . .
H10A H 0.611852 0.100095 0.495876 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.604308 -0.061498 0.526342 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.560789 0.043233 0.511325 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.55346(12) -0.1978(5) 0.43411(17) 0.0500(12) Uani 1 1 d . . . . .
H11A H 0.522338 -0.161580 0.443517 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.562853 -0.273635 0.463476 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.553529 -0.243391 0.394430 0.075 Uiso 1 1 calc GR . . . .
C101 C 0.60646(11) 0.4017(4) 0.21236(14) 0.0277(9) Uani 1 1 d . . . . .
C102 C 0.59253(13) 0.5345(5) 0.24235(15) 0.0348(10) Uani 1 1 d . . . . .
F102 F 0.59627(8) 0.5414(3) 0.30369(8) 0.0537(7) Uani 1 1 d . . . . .
C103 C 0.57464(13) 0.6641(5) 0.21507(17) 0.0387(10) Uani 1 1 d . . . . .
F103 F 0.56108(8) 0.7873(3) 0.24803(10) 0.0639(7) Uani 1 1 d . . . . .
C104 C 0.57027(13) 0.6674(5) 0.15290(18) 0.0399(10) Uani 1 1 d . . . . .
F104 F 0.55267(8) 0.7916(3) 0.12526(10) 0.0629(7) Uani 1 1 d . . . . .
C105 C 0.58398(12) 0.5409(5) 0.12063(15) 0.0372(10) Uani 1 1 d . . . . .
F105 F 0.57918(8) 0.5417(3) 0.05956(9) 0.0636(7) Uani 1 1 d . . . . .
F106 F 0.61351(7) 0.2931(3) 0.11429(8) 0.0452(6) Uani 1 1 d . . . . .
C106 C 0.60158(12) 0.4156(4) 0.14991(15) 0.0310(9) Uani 1 1 d . . . . .
C111 C 0.66951(11) 0.1687(4) 0.21617(13) 0.0251(8) Uani 1 1 d . . . . .
C112 C 0.71416(12) 0.2170(4) 0.23224(15) 0.0303(9) Uani 1 1 d . . . . .
F112 F 0.71850(7) 0.3322(3) 0.27337(9) 0.0449(6) Uani 1 1 d . . . . .
F113 F 0.79726(7) 0.2084(3) 0.22612(10) 0.0585(7) Uani 1 1 d . . . . .
C113 C 0.75462(12) 0.1585(5) 0.20740(16) 0.0386(10) Uani 1 1 d . . . . .
C114 C 0.75159(13) 0.0465(5) 0.16328(16) 0.0383(10) Uani 1 1 d . . . . .
F114 F 0.79090(7) -0.0097(3) 0.13790(10) 0.0614(7) Uani 1 1 d . . . . .
F115 F 0.70465(8) -0.1176(3) 0.10393(9) 0.0584(7) Uani 1 1 d . . . . .
C115 C 0.70829(14) -0.0061(5) 0.14611(15) 0.0368(9) Uani 1 1 d . . . . .
F116 F 0.62662(7) -0.0065(3) 0.15567(8) 0.0433(6) Uani 1 1 d . . . . .
C116 C 0.66867(12) 0.0535(4) 0.17274(14) 0.0312(9) Uani 1 1 d . . . . .
C121 C 0.74456(12) 0.1285(4) 0.42078(14) 0.0319(9) Uani 1 1 d . . . . .
C122 C 0.74794(14) 0.2143(5) 0.47355(16) 0.0467(11) Uani 1 1 d . . . . .
H122 H 0.721317 0.264375 0.488309 0.056 Uiso 1 1 calc R . . . .
C123 C 0.79003(15) 0.2272(6) 0.50483(16) 0.0554(13) Uani 1 1 d . . . . .
H123 H 0.791376 0.285207 0.540283 0.066 Uiso 1 1 calc R . . . .
C124 C 0.82985(15) 0.1547(6) 0.48369(17) 0.0551(13) Uani 1 1 d . . . . .
H124 H 0.857904 0.160124 0.505398 0.066 Uiso 1 1 calc R . . . .
C125 C 0.82771(13) 0.0735(5) 0.42967(17) 0.0484(12) Uani 1 1 d . . . . .
H125 H 0.854701 0.027190 0.414125 0.058 Uiso 1 1 calc R . . . .
C126 C 0.78563(12) 0.0615(5) 0.39901(16) 0.0401(10) Uani 1 1 d . . . . .
H126 H 0.784692 0.006895 0.362714 0.048 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
N1 C2 1.345(4) . ?
N1 C6 1.489(4) . ?
N1 C9 1.499(4) . ?
C1 H1 0.95(3) . ?
C1 B1 1.461(5) . ?
C1 C2 1.396(5) . ?
B1 C101 1.596(5) . ?
B1 C111 1.607(5) . ?
C2 C3 1.516(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.496(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.319(4) . ?
C5 H5 0.9300 . ?
C5 C121 1.464(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.531(5) . ?
C6 C8 1.528(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.526(5) . ?
C9 C11 1.523(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C101 C102 1.384(5) . ?
C101 C106 1.390(4) . ?
C102 F102 1.358(4) . ?
C102 C103 1.371(5) . ?
C103 F103 1.348(4) . ?
C103 C104 1.377(5) . ?
C104 F104 1.334(4) . ?
C104 C105 1.364(5) . ?
C105 F105 1.354(4) . ?
C105 C106 1.358(5) . ?
F106 C106 1.363(4) . ?
C111 C112 1.380(4) . ?
C111 C116 1.384(5) . ?
C112 F112 1.354(4) . ?
C112 C113 1.369(5) . ?
F113 C113 1.349(4) . ?
C113 C114 1.377(5) . ?
C114 F114 1.340(4) . ?
C114 C115 1.364(5) . ?
F115 C115 1.345(4) . ?
C115 C116 1.369(5) . ?
F116 C116 1.355(4) . ?
C121 C122 1.384(5) . ?
C121 C126 1.388(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.384(5) . ?
C123 H123 0.9300 . ?
C123 C124 1.374(6) . ?
C124 H124 0.9300 . ?
C124 C125 1.385(5) . ?
C125 H125 0.9300 . ?
C125 C126 1.376(4) . ?
C126 H126 0.9300 . ?

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
C2 N1 C6 123.3(3) . . ?
C2 N1 C9 122.2(3) . . ?
C6 N1 C9 114.5(3) . . ?
B1 C1 H1 112.1(17) . . ?
C2 C1 H1 116.1(17) . . ?
C2 C1 B1 131.7(3) . . ?
C1 B1 C101 117.1(3) . . ?
C1 B1 C111 128.1(3) . . ?
C101 B1 C111 114.8(3) . . ?
N1 C2 C1 122.6(3) . . ?
N1 C2 C3 117.5(3) . . ?
C1 C2 C3 119.9(3) . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.5(3) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C3 C4 H4 116.2 . . ?
C5 C4 C3 127.6(3) . . ?
C5 C4 H4 116.2 . . ?
C4 C5 H5 117.4 . . ?
C4 C5 C121 125.2(3) . . ?
C121 C5 H5 117.4 . . ?
N1 C6 H6 105.1 . . ?
N1 C6 C7 113.9(3) . . ?
N1 C6 C8 113.4(3) . . ?
C7 C6 H6 105.1 . . ?
C8 C6 H6 105.1 . . ?
C8 C6 C7 113.0(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 107.0 . . ?
N1 C9 C10 111.0(3) . . ?
N1 C9 C11 111.6(3) . . ?
C10 C9 H9 107.0 . . ?
C11 C9 H9 107.0 . . ?
C11 C9 C10 112.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C102 C101 B1 124.6(3) . . ?
C102 C101 C106 111.9(3) . . ?
C106 C101 B1 123.3(3) . . ?
F102 C102 C101 119.4(3) . . ?
F102 C102 C103 115.4(3) . . ?
C103 C102 C101 125.2(3) . . ?
C102 C103 C104 119.2(4) . . ?
F103 C103 C102 121.2(3) . . ?
F103 C103 C104 119.7(4) . . ?
F104 C104 C103 120.4(4) . . ?
F104 C104 C105 121.1(3) . . ?
C105 C104 C103 118.5(4) . . ?
F105 C105 C104 119.1(3) . . ?
F105 C105 C106 121.0(4) . . ?
C106 C105 C104 119.9(3) . . ?
C105 C106 C101 125.3(4) . . ?
C105 C106 F106 116.1(3) . . ?
F106 C106 C101 118.6(3) . . ?
C112 C111 B1 121.3(3) . . ?
C112 C111 C116 114.3(3) . . ?
C116 C111 B1 124.3(3) . . ?
F112 C112 C111 118.6(3) . . ?
F112 C112 C113 117.7(3) . . ?
C113 C112 C111 123.7(4) . . ?
C112 C113 C114 119.4(3) . . ?
F113 C113 C112 120.7(4) . . ?
F113 C113 C114 119.9(4) . . ?
F114 C114 C113 120.0(4) . . ?
F114 C114 C115 120.8(4) . . ?
C115 C114 C113 119.2(4) . . ?
C114 C115 C116 119.6(4) . . ?
F115 C115 C114 120.1(3) . . ?
F115 C115 C116 120.3(4) . . ?
C115 C116 C111 123.7(3) . . ?
F116 C116 C111 119.0(3) . . ?
F116 C116 C115 117.3(3) . . ?
C122 C121 C5 120.7(3) . . ?
C122 C121 C126 117.2(3) . . ?
C126 C121 C5 122.1(3) . . ?
C121 C122 H122 119.2 . . ?
C123 C122 C121 121.5(4) . . ?
C123 C122 H122 119.2 . . ?
C122 C123 H123 119.9 . . ?
C124 C123 C122 120.2(4) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 120.4 . . ?
C123 C124 C125 119.2(4) . . ?
C125 C124 H124 120.4 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0(4) . . ?
C126 C125 H125 120.0 . . ?
C121 C126 H126 119.1 . . ?
C125 C126 C121 121.8(3) . . ?
C125 C126 H126 119.1 . . ?

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 C2 C3 C4 -86.2(4) . . . . ?
C1 B1 C101 C102 42.3(5) . . . . ?
C1 B1 C101 C106 -133.9(3) . . . . ?
C1 B1 C111 C112 -93.7(5) . . . . ?
C1 B1 C111 C116 88.4(4) . . . . ?
C1 C2 C3 C4 94.5(4) . . . . ?
B1 C1 C2 N1 174.1(3) . . . . ?
B1 C1 C2 C3 -6.6(6) . . . . ?
B1 C101 C102 F102 5.2(5) . . . . ?
B1 C101 C102 C103 -174.7(3) . . . . ?
B1 C101 C106 C105 174.6(3) . . . . ?
B1 C101 C106 F106 -2.8(5) . . . . ?
B1 C111 C112 F112 0.3(5) . . . . ?
B1 C111 C112 C113 -177.5(3) . . . . ?
B1 C111 C116 C115 176.3(3) . . . . ?
B1 C111 C116 F116 -4.7(5) . . . . ?
C2 N1 C6 C7 -76.3(4) . . . . ?
C2 N1 C6 C8 54.9(4) . . . . ?
C2 N1 C9 C10 125.0(3) . . . . ?
C2 N1 C9 C11 -108.2(4) . . . . ?
C2 C1 B1 C101 -175.7(3) . . . . ?
C2 C1 B1 C111 1.8(6) . . . . ?
C2 C3 C4 C5 -3.4(5) . . . . ?
C3 C4 C5 C121 178.9(3) . . . . ?
C4 C5 C121 C122 -151.8(4) . . . . ?
C4 C5 C121 C126 26.1(5) . . . . ?
C5 C121 C122 C123 175.3(3) . . . . ?
C5 C121 C126 C125 -175.3(3) . . . . ?
C6 N1 C2 C1 11.5(5) . . . . ?
C6 N1 C2 C3 -167.8(3) . . . . ?
C6 N1 C9 C10 -57.5(4) . . . . ?
C6 N1 C9 C11 69.3(4) . . . . ?
C9 N1 C2 C1 -171.2(3) . . . . ?
C9 N1 C2 C3 9.5(4) . . . . ?
C9 N1 C6 C7 106.3(3) . . . . ?
C9 N1 C6 C8 -122.6(3) . . . . ?
C101 B1 C111 C112 83.9(4) . . . . ?
C101 B1 C111 C116 -94.1(4) . . . . ?
C101 C102 C103 F103 178.7(3) . . . . ?
C101 C102 C103 C104 -0.9(6) . . . . ?
C102 C101 C106 C105 -2.0(5) . . . . ?
C102 C101 C106 F106 -179.4(3) . . . . ?
C102 C103 C104 F104 179.5(3) . . . . ?
C102 C103 C104 C105 0.0(6) . . . . ?
F102 C102 C103 F103 -1.2(5) . . . . ?
F102 C102 C103 C104 179.2(3) . . . . ?
C103 C104 C105 F105 179.0(3) . . . . ?
C103 C104 C105 C106 -0.2(6) . . . . ?
F103 C103 C104 F104 -0.1(6) . . . . ?
F103 C103 C104 C105 -179.6(3) . . . . ?
C104 C105 C106 C101 1.3(6) . . . . ?
C104 C105 C106 F106 178.7(3) . . . . ?
F104 C104 C105 F105 -0.5(6) . . . . ?
F104 C104 C105 C106 -179.7(3) . . . . ?
F105 C105 C106 C101 -177.9(3) . . . . ?
F105 C105 C106 F106 -0.4(5) . . . . ?
C106 C101 C102 F102 -178.3(3) . . . . ?
C106 C101 C102 C103 1.8(5) . . . . ?
C111 B1 C101 C102 -135.6(3) . . . . ?
C111 B1 C101 C106 48.3(5) . . . . ?
C111 C112 C113 F113 -178.5(3) . . . . ?
C111 C112 C113 C114 0.9(6) . . . . ?
C112 C111 C116 C115 -1.8(5) . . . . ?
C112 C111 C116 F116 177.3(3) . . . . ?
C112 C113 C114 F114 178.8(3) . . . . ?
C112 C113 C114 C115 -1.4(5) . . . . ?
F112 C112 C113 F113 3.7(5) . . . . ?
F112 C112 C113 C114 -176.9(3) . . . . ?
F113 C113 C114 F114 -1.8(5) . . . . ?
F113 C113 C114 C115 178.0(3) . . . . ?
C113 C114 C115 F115 -178.7(3) . . . . ?
C113 C114 C115 C116 0.3(6) . . . . ?
C114 C115 C116 C111 1.4(6) . . . . ?
C114 C115 C116 F116 -177.7(3) . . . . ?
F114 C114 C115 F115 1.1(5) . . . . ?
F114 C114 C115 C116 -179.9(3) . . . . ?
F115 C115 C116 C111 -179.6(3) . . . . ?
F115 C115 C116 F116 1.3(5) . . . . ?
C116 C111 C112 F112 178.4(3) . . . . ?
C116 C111 C112 C113 0.6(5) . . . . ?
C121 C122 C123 C124 0.3(6) . . . . ?
C122 C121 C126 C125 2.7(6) . . . . ?
C122 C123 C124 C125 2.4(7) . . . . ?
C123 C124 C125 C126 -2.4(6) . . . . ?
C124 C125 C126 C121 -0.2(6) . . . . ?
C126 C121 C122 C123 -2.8(6) . . . . ?

_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_mo_20nov01zhy2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2112839'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H34 B F10 N3'
_chemical_formula_sum            'C39 H34 B F10 N3'
_chemical_formula_weight         745.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2344(8)
_cell_length_b                   18.7674(16)
_cell_length_c                   20.7528(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.808(3)
_cell_angle_gamma                90
_cell_volume                     3532.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8634.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light orange'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.1436
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43451
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4573
_reflns_number_total             10578
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.346
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.000
_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)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C403(H403), C404(H404), C405(H405)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36380(17) 0.83650(9) 0.35344(9) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.5868(2) 0.79041(10) 0.42026(11) 0.0273(5) Uani 1 1 d . . . . .
H1 H 0.646410 0.812729 0.393475 0.033 Uiso 1 1 calc R . . . .
B1 B 0.8115(2) 0.71024(12) 0.45585(12) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.4367(2) 0.80571(11) 0.40862(11) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.58715(16) 0.73018(9) 0.51999(8) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.3531(2) 0.77978(11) 0.45986(10) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.307492 0.733100 0.446270 0.033 Uiso 1 1 calc R . . . .
H3B H 0.273178 0.813851 0.463414 0.033 Uiso 1 1 calc R . . . .
N3 N 0.95770(19) 0.83390(10) 0.43589(10) 0.0399(5) Uani 1 1 d . . . . .
C4 C 0.4539(2) 0.77222(11) 0.52621(11) 0.0296(5) Uani 1 1 d . . . . .
H4 H 0.399019 0.745156 0.555511 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5006(2) 0.84329(12) 0.55915(12) 0.0385(6) Uani 1 1 d . . . . .
H5A H 0.558668 0.833925 0.603496 0.046 Uiso 1 1 calc R . . . .
H5B H 0.565984 0.868016 0.533628 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2000(2) 0.83694(12) 0.33761(12) 0.0359(6) Uani 1 1 d . . . . .
H6 H 0.164666 0.819564 0.377525 0.043 Uiso 1 1 calc R . . . .
C7 C 0.1393(2) 0.91148(13) 0.32381(14) 0.0521(7) Uani 1 1 d . . . . .
H7A H 0.185463 0.943582 0.358969 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.032404 0.910975 0.321669 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.160840 0.928135 0.281844 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.1446(2) 0.78450(13) 0.28297(12) 0.0492(7) Uani 1 1 d . . . . .
H8A H 0.168748 0.802123 0.241796 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.037532 0.779342 0.278100 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.191875 0.738139 0.293688 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.4380(2) 0.86256(11) 0.30023(11) 0.0327(6) Uani 1 1 d . . . . .
H9 H 0.357571 0.883525 0.266562 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5435(2) 0.92389(12) 0.32238(12) 0.0431(6) Uani 1 1 d . . . . .
H10A H 0.494174 0.959607 0.345117 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.573577 0.945707 0.284037 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.630775 0.905848 0.352230 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.5053(2) 0.80310(12) 0.26442(12) 0.0423(6) Uani 1 1 d . . . . .
H11A H 0.602157 0.790056 0.289764 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.516293 0.819933 0.220890 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.440373 0.761371 0.259730 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.6544(2) 0.74365(10) 0.46960(11) 0.0244(5) Uani 1 1 d . . . . .
C13 C 0.8336(2) 0.76554(12) 0.62758(12) 0.0404(6) Uani 1 1 d . . . . .
H13A H 0.830460 0.784646 0.583397 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.936405 0.758145 0.649052 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.786740 0.799350 0.653265 0.061 Uiso 1 1 calc GR . . . .
C14 C 0.4305(2) 0.59749(12) 0.51648(12) 0.0385(6) Uani 1 1 d . . . . .
H14A H 0.347502 0.629133 0.519310 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.400563 0.547877 0.520723 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.460522 0.604112 0.474020 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.9021(2) 0.78154(11) 0.44592(11) 0.0268(5) Uani 1 1 d . . . . .
C101 C 0.7864(2) 0.66926(10) 0.38416(11) 0.0278(5) Uani 1 1 d . . . . .
F102 F 0.52960(13) 0.64484(7) 0.37537(7) 0.0446(4) Uani 1 1 d . . . . .
C102 C 0.6542(3) 0.64240(11) 0.34937(12) 0.0344(6) Uani 1 1 d . . . . .
F103 F 0.50535(17) 0.58702(8) 0.25822(7) 0.0683(5) Uani 1 1 d . . . . .
C103 C 0.6381(3) 0.61129(12) 0.28851(12) 0.0426(7) Uani 1 1 d . . . . .
C104 C 0.7577(3) 0.60426(12) 0.25956(12) 0.0483(7) Uani 1 1 d . . . . .
F104 F 0.7442(2) 0.57299(8) 0.20001(7) 0.0760(5) Uani 1 1 d . . . . .
C105 C 0.8928(3) 0.62690(12) 0.29214(13) 0.0443(7) Uani 1 1 d . . . . .
F105 F 1.01325(18) 0.61677(8) 0.26509(8) 0.0698(5) Uani 1 1 d . . . . .
F106 F 1.04129(13) 0.67786(7) 0.38306(7) 0.0413(3) Uani 1 1 d . . . . .
C106 C 0.9041(2) 0.65809(11) 0.35260(11) 0.0332(5) Uani 1 1 d . . . . .
C111 C 0.9092(2) 0.65730(10) 0.50983(10) 0.0222(5) Uani 1 1 d . . . . .
F112 F 1.10153(12) 0.73962(6) 0.54948(6) 0.0377(3) Uani 1 1 d . . . . .
C112 C 1.0418(2) 0.67406(11) 0.55051(11) 0.0276(5) Uani 1 1 d . . . . .
C113 C 1.1199(2) 0.62696(12) 0.59472(11) 0.0310(5) Uani 1 1 d . . . . .
F113 F 1.24770(13) 0.64805(7) 0.63342(6) 0.0444(4) Uani 1 1 d . . . . .
F114 F 1.14461(14) 0.51431(7) 0.64399(7) 0.0522(4) Uani 1 1 d . . . . .
C114 C 1.0691(2) 0.55962(12) 0.59977(11) 0.0340(6) Uani 1 1 d . . . . .
C115 C 0.9404(2) 0.53894(11) 0.56028(11) 0.0307(5) Uani 1 1 d . . . . .
F115 F 0.88836(14) 0.47244(6) 0.56506(6) 0.0436(4) Uani 1 1 d . . . . .
C116 C 0.8661(2) 0.58697(11) 0.51622(10) 0.0249(5) Uani 1 1 d . . . . .
F116 F 0.74054(12) 0.56318(6) 0.47746(6) 0.0317(3) Uani 1 1 d . . . . .
C121 C 0.3737(2) 0.89238(13) 0.56547(12) 0.0367(6) Uani 1 1 d . . . . .
C122 C 0.2912(3) 0.88178(14) 0.61319(13) 0.0484(7) Uani 1 1 d . . . . .
H122 H 0.314042 0.843165 0.642958 0.058 Uiso 1 1 calc R . . . .
C123 C 0.1732(3) 0.92737(16) 0.61854(15) 0.0612(8) Uani 1 1 d . . . . .
H123 H 0.115580 0.919337 0.651266 0.073 Uiso 1 1 calc R . . . .
C124 C 0.1424(3) 0.98339(16) 0.57611(17) 0.0655(9) Uani 1 1 d . . . . .
H124 H 0.064631 1.015249 0.580100 0.079 Uiso 1 1 calc R . . . .
C125 C 0.2233(3) 0.99385(14) 0.52773(17) 0.0618(9) Uani 1 1 d . . . . .
H125 H 0.200928 1.032662 0.498146 0.074 Uiso 1 1 calc R . . . .
C126 C 0.3371(3) 0.94805(13) 0.52206(14) 0.0500(7) Uani 1 1 d . . . . .
H126 H 0.390925 0.954931 0.487787 0.060 Uiso 1 1 calc R . . . .
C401 C 0.6359(2) 0.67907(11) 0.57234(10) 0.0261(5) Uani 1 1 d . . . . .
C402 C 0.7524(2) 0.69558(12) 0.62304(11) 0.0314(5) Uani 1 1 d . . . . .
C403 C 0.7949(3) 0.64382(14) 0.67104(11) 0.0406(6) Uani 1 1 d . . . . .
H403 H 0.875526 0.653113 0.705730 0.049 Uiso 1 1 calc R . . . .
C404 C 0.7224(3) 0.57949(15) 0.66929(12) 0.0467(7) Uani 1 1 d . . . . .
H404 H 0.754450 0.544734 0.702160 0.056 Uiso 1 1 calc R . . . .
C405 C 0.6041(2) 0.56545(13) 0.62027(12) 0.0410(6) Uani 1 1 d . . . . .
H405 H 0.553332 0.521413 0.620132 0.049 Uiso 1 1 calc R . . . .
C406 C 0.5575(2) 0.61489(12) 0.57070(11) 0.0317(5) 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
N1 C2 1.345(2) . ?
N1 C6 1.487(2) . ?
N1 C9 1.487(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(3) . ?
C1 C12 1.403(3) . ?
B1 C12 1.654(3) . ?
B1 C15 1.611(3) . ?
B1 C101 1.652(3) . ?
B1 C111 1.636(3) . ?
C2 C3 1.507(3) . ?
N2 C4 1.488(2) . ?
N2 C12 1.337(3) . ?
N2 C401 1.456(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(3) . ?
N3 C15 1.146(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C121 1.516(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.514(3) . ?
C6 C8 1.516(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.523(3) . ?
C9 C11 1.535(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C402 1.506(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C406 1.501(3) . ?
C101 C102 1.391(3) . ?
C101 C106 1.387(3) . ?
F102 C102 1.360(3) . ?
C102 C103 1.374(3) . ?
F103 C103 1.348(3) . ?
C103 C104 1.359(4) . ?
C104 F104 1.353(3) . ?
C104 C105 1.370(4) . ?
C105 F105 1.350(3) . ?
C105 C106 1.371(3) . ?
F106 C106 1.357(2) . ?
C111 C112 1.387(3) . ?
C111 C116 1.392(3) . ?
F112 C112 1.350(2) . ?
C112 C113 1.377(3) . ?
C113 F113 1.356(2) . ?
C113 C114 1.359(3) . ?
F114 C114 1.346(2) . ?
C114 C115 1.367(3) . ?
C115 F115 1.348(2) . ?
C115 C116 1.372(3) . ?
C116 F116 1.357(2) . ?
C121 C122 1.373(3) . ?
C121 C126 1.380(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.406(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.367(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.374(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.379(3) . ?
C126 H126 0.9500 . ?
C401 C402 1.392(3) . ?
C401 C406 1.402(3) . ?
C402 C403 1.394(3) . ?
C403 H403 0.9500 . ?
C403 C404 1.378(3) . ?
C404 H404 0.9500 . ?
C404 C405 1.371(3) . ?
C405 H405 0.9500 . ?
C405 C406 1.392(3) . ?

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
C2 N1 C6 121.10(17) . . ?
C2 N1 C9 123.14(17) . . ?
C6 N1 C9 115.19(16) . . ?
C2 C1 H1 118.4 . . ?
C2 C1 C12 123.2(2) . . ?
C12 C1 H1 118.4 . . ?
C15 B1 C12 101.55(16) . . ?
C15 B1 C101 105.08(18) . . ?
C15 B1 C111 111.06(16) . . ?
C101 B1 C12 110.61(16) . . ?
C111 B1 C12 120.05(18) . . ?
C111 B1 C101 107.49(16) . . ?
N1 C2 C1 124.0(2) . . ?
N1 C2 C3 119.92(17) . . ?
C1 C2 C3 115.85(18) . . ?
C12 N2 C4 118.74(17) . . ?
C12 N2 C401 125.75(16) . . ?
C401 N2 C4 115.45(17) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.27(16) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C4 C3 110.32(17) . . ?
N2 C4 H4 107.8 . . ?
N2 C4 C5 109.50(16) . . ?
C3 C4 H4 107.8 . . ?
C3 C4 C5 113.54(18) . . ?
C5 C4 H4 107.8 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C121 C5 C4 114.35(17) . . ?
C121 C5 H5A 108.7 . . ?
C121 C5 H5B 108.7 . . ?
N1 C6 H6 106.9 . . ?
N1 C6 C7 111.83(18) . . ?
N1 C6 C8 110.36(19) . . ?
C7 C6 H6 106.9 . . ?
C7 C6 C8 113.4(2) . . ?
C8 C6 H6 106.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 105.2 . . ?
N1 C9 C10 112.48(19) . . ?
N1 C9 C11 113.90(18) . . ?
C10 C9 H9 105.2 . . ?
C10 C9 C11 113.67(18) . . ?
C11 C9 H9 105.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 B1 113.33(19) . . ?
N2 C12 C1 118.73(18) . . ?
N2 C12 B1 127.93(18) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C402 C13 H13A 109.5 . . ?
C402 C13 H13B 109.5 . . ?
C402 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C406 C14 H14A 109.5 . . ?
C406 C14 H14B 109.5 . . ?
C406 C14 H14C 109.5 . . ?
N3 C15 B1 175.1(2) . . ?
C102 C101 B1 126.7(2) . . ?
C106 C101 B1 120.36(19) . . ?
C106 C101 C102 112.9(2) . . ?
F102 C102 C101 120.5(2) . . ?
F102 C102 C103 115.2(2) . . ?
C103 C102 C101 124.4(2) . . ?
F103 C103 C102 120.3(3) . . ?
F103 C103 C104 120.3(2) . . ?
C104 C103 C102 119.4(2) . . ?
C103 C104 C105 119.4(2) . . ?
F104 C104 C103 120.2(3) . . ?
F104 C104 C105 120.3(3) . . ?
C104 C105 C106 119.4(2) . . ?
F105 C105 C104 119.7(2) . . ?
F105 C105 C106 120.9(2) . . ?
C105 C106 C101 124.4(2) . . ?
F106 C106 C101 119.0(2) . . ?
F106 C106 C105 116.6(2) . . ?
C112 C111 B1 126.12(18) . . ?
C112 C111 C116 113.11(18) . . ?
C116 C111 B1 120.70(17) . . ?
F112 C112 C111 120.92(18) . . ?
F112 C112 C113 115.53(18) . . ?
C113 C112 C111 123.5(2) . . ?
F113 C113 C112 119.8(2) . . ?
F113 C113 C114 120.05(19) . . ?
C114 C113 C112 120.19(19) . . ?
C113 C114 C115 119.5(2) . . ?
F114 C114 C113 119.8(2) . . ?
F114 C114 C115 120.7(2) . . ?
C114 C115 C116 118.8(2) . . ?
F115 C115 C114 120.03(19) . . ?
F115 C115 C116 121.12(19) . . ?
C115 C116 C111 124.78(19) . . ?
F116 C116 C111 118.89(17) . . ?
F116 C116 C115 116.32(18) . . ?
C122 C121 C5 121.1(2) . . ?
C122 C121 C126 118.7(2) . . ?
C126 C121 C5 120.2(2) . . ?
C121 C122 H122 119.6 . . ?
C121 C122 C123 120.8(3) . . ?
C123 C122 H122 119.6 . . ?
C122 C123 H123 120.4 . . ?
C124 C123 C122 119.2(3) . . ?
C124 C123 H123 120.4 . . ?
C123 C124 H124 119.8 . . ?
C123 C124 C125 120.3(3) . . ?
C125 C124 H124 119.8 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C126 120.0(3) . . ?
C126 C125 H125 120.0 . . ?
C121 C126 H126 119.5 . . ?
C125 C126 C121 120.9(3) . . ?
C125 C126 H126 119.5 . . ?
C402 C401 N2 120.30(19) . . ?
C402 C401 C406 122.1(2) . . ?
C406 C401 N2 117.51(18) . . ?
C401 C402 C13 123.1(2) . . ?
C401 C402 C403 117.3(2) . . ?
C403 C402 C13 119.5(2) . . ?
C402 C403 H403 119.3 . . ?
C404 C403 C402 121.5(2) . . ?
C404 C403 H403 119.3 . . ?
C403 C404 H404 119.9 . . ?
C405 C404 C403 120.2(2) . . ?
C405 C404 H404 119.9 . . ?
C404 C405 H405 119.6 . . ?
C404 C405 C406 120.9(2) . . ?
C406 C405 H405 119.6 . . ?
C401 C406 C14 122.1(2) . . ?
C405 C406 C14 119.9(2) . . ?
C405 C406 C401 117.9(2) . . ?

_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_mo_20jan05zhy1_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2112841'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.10.14 svn.r9718050b for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H42 B F10 N3, 1[CH2Cl2]'
_chemical_formula_sum            'C48 H44 B Cl2 F10 N3'
_chemical_formula_weight         934.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.158(3)
_cell_length_b                   24.328(5)
_cell_length_c                   15.731(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.003(6)
_cell_angle_gamma                90
_cell_volume                     4595.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.835
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0845 after correction.
The Ratio of minimum to maximum transmission is 0.8988.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55725
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6265
_reflns_number_total             8079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.105
_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)+(0.0540P)²+0.4144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C203(H203), C204(H204), C205(H205), C303(H303), C304(H304),
 C305(H305)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_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
F102 F 0.89786(8) 0.23175(4) 0.66956(6) 0.0361(2) Uani 1 1 d . . . . .
F103 F 0.97560(8) 0.15479(4) 0.57592(7) 0.0457(3) Uani 1 1 d . . . . .
F104 F 0.83440(9) 0.08681(4) 0.47271(6) 0.0411(3) Uani 1 1 d . . . . .
F105 F 0.61121(9) 0.09841(4) 0.46606(7) 0.0522(3) Uani 1 1 d . . . . .
F106 F 0.52994(8) 0.17601(4) 0.55912(7) 0.0406(3) Uani 1 1 d . . . . .
F112 F 0.72353(8) 0.28211(4) 0.86427(6) 0.0325(2) Uani 1 1 d . . . . .
F113 F 0.86666(9) 0.35972(4) 0.92492(6) 0.0449(3) Uani 1 1 d . . . . .
F114 F 0.96121(10) 0.42592(4) 0.81546(7) 0.0521(3) Uani 1 1 d . . . . .
F115 F 0.91307(9) 0.40891(4) 0.64250(7) 0.0444(3) Uani 1 1 d . . . . .
F116 F 0.77269(8) 0.32832(4) 0.57987(6) 0.0332(2) Uani 1 1 d . . . . .
N1 N 0.60174(11) 0.13394(5) 0.91471(8) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.47796(10) 0.26170(5) 0.68898(8) 0.0233(3) Uani 1 1 d . . . . .
N3 N 0.48394(11) 0.32281(5) 0.57581(8) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.54453(13) 0.19613(6) 0.79792(10) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.471615 0.195767 0.812519 0.029 Uiso 1 1 calc R U . . .
C2 C 0.62383(13) 0.16147(6) 0.84598(10) 0.0242(4) Uani 1 1 d . . . . .
C3 C 0.73543(13) 0.15419(6) 0.81674(11) 0.0273(4) Uani 1 1 d . . . . .
H3A H 0.793148 0.148221 0.867697 0.033 Uiso 1 1 calc R U . . .
H3B H 0.754506 0.188271 0.787902 0.033 Uiso 1 1 calc R U . . .
C4 C 0.73639(15) 0.10620(7) 0.75539(11) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.669290 0.098220 0.717754 0.038 Uiso 1 1 calc R U . . .
C5 C 0.82269(16) 0.07498(7) 0.75040(12) 0.0408(5) Uani 1 1 d . . . . .
H5 H 0.886189 0.080161 0.793202 0.049 Uiso 1 1 calc R U . . .
C6 C 0.67846(14) 0.09067(7) 0.95782(11) 0.0329(4) Uani 1 1 d . . . . .
H6 H 0.738576 0.085030 0.921972 0.040 Uiso 1 1 calc R U . . .
C7 C 0.73398(17) 0.10914(9) 1.04653(12) 0.0495(5) Uani 1 1 d . . . . .
H7A H 0.775166 0.143287 1.041333 0.074 Uiso 1 1 calc R U . . .
H7B H 0.785548 0.080578 1.072273 0.074 Uiso 1 1 calc R U . . .
H7C H 0.677028 0.115458 1.083176 0.074 Uiso 1 1 calc R U . . .
C8 C 0.61722(18) 0.03627(8) 0.96042(15) 0.0529(6) Uani 1 1 d . . . . .
H8A H 0.561686 0.039551 0.999075 0.079 Uiso 1 1 calc R U . . .
H8B H 0.670614 0.007303 0.981457 0.079 Uiso 1 1 calc R U . . .
H8C H 0.579926 0.026942 0.902411 0.079 Uiso 1 1 calc R U . . .
C9 C 0.50198(14) 0.14526(7) 0.95687(11) 0.0317(4) Uani 1 1 d . . . . .
H9 H 0.515369 0.124269 1.012184 0.038 Uiso 1 1 calc R U . . .
C10 C 0.39298(15) 0.12225(8) 0.90824(12) 0.0412(5) Uani 1 1 d . . . . .
H10A H 0.366763 0.145764 0.858612 0.062 Uiso 1 1 calc R U . . .
H10B H 0.336812 0.121302 0.946616 0.062 Uiso 1 1 calc R U . . .
H10C H 0.405500 0.084936 0.888312 0.062 Uiso 1 1 calc R U . . .
C11 C 0.49531(17) 0.20530(8) 0.98346(12) 0.0424(5) Uani 1 1 d . . . . .
H11A H 0.570271 0.218900 1.005368 0.064 Uiso 1 1 calc R U . . .
H11B H 0.448477 0.208369 1.028591 0.064 Uiso 1 1 calc R U . . .
H11C H 0.462912 0.227229 0.933501 0.064 Uiso 1 1 calc R U . . .
C12 C 0.56229(13) 0.23040(6) 0.73199(10) 0.0228(3) Uani 1 1 d . . . . .
C13 C 0.45644(17) 0.34284(9) 0.81609(14) 0.0514(6) Uani 1 1 d . . . . .
H13A H 0.506658 0.317145 0.851019 0.077 Uiso 1 1 calc R U . . .
H13B H 0.431723 0.371039 0.853383 0.077 Uiso 1 1 calc R U . . .
H13C H 0.495752 0.360356 0.773449 0.077 Uiso 1 1 calc R U . . .
C14 C 0.29055(16) 0.20096(8) 0.59781(13) 0.0468(5) Uani 1 1 d . . . . .
H14A H 0.319522 0.219154 0.550330 0.070 Uiso 1 1 calc R U . . .
H14B H 0.218092 0.184364 0.576266 0.070 Uiso 1 1 calc R U . . .
H14C H 0.342666 0.172264 0.622257 0.070 Uiso 1 1 calc R U . . .
C15 C 0.53452(13) 0.28785(6) 0.62743(10) 0.0227(3) Uani 1 1 d . . . . .
C16 C 0.55390(18) 0.43141(8) 0.62539(14) 0.0495(5) Uani 1 1 d . . . . .
H16A H 0.479558 0.423564 0.639064 0.074 Uiso 1 1 calc R U . . .
H16B H 0.565900 0.471245 0.625679 0.074 Uiso 1 1 calc R U . . .
H16C H 0.610236 0.414137 0.668508 0.074 Uiso 1 1 calc R U . . .
C17 C 0.50676(18) 0.27467(8) 0.41064(12) 0.0470(5) Uani 1 1 d . . . . .
H17A H 0.567895 0.249490 0.431712 0.071 Uiso 1 1 calc R U . . .
H17B H 0.488502 0.271598 0.347899 0.071 Uiso 1 1 calc R U . . .
H17C H 0.441223 0.265118 0.436766 0.071 Uiso 1 1 calc R U . . .
C101 C 0.70799(13) 0.21046(6) 0.61576(9) 0.0227(3) Uani 1 1 d . . . . .
C102 C 0.82133(13) 0.20144(6) 0.61756(10) 0.0262(4) Uani 1 1 d . . . . .
C103 C 0.86469(13) 0.16107(7) 0.57040(11) 0.0290(4) Uani 1 1 d . . . . .
C104 C 0.79431(15) 0.12644(7) 0.51894(10) 0.0303(4) Uani 1 1 d . . . . .
C105 C 0.68134(15) 0.13260(7) 0.51532(11) 0.0322(4) Uani 1 1 d . . . . .
C106 C 0.64183(13) 0.17353(7) 0.56316(10) 0.0275(4) Uani 1 1 d . . . . .
C111 C 0.73871(13) 0.30186(6) 0.71807(10) 0.0234(3) Uani 1 1 d . . . . .
C112 C 0.76734(13) 0.31262(6) 0.80566(10) 0.0259(4) Uani 1 1 d . . . . .
C113 C 0.84098(15) 0.35303(7) 0.83917(10) 0.0312(4) Uani 1 1 d . . . . .
C114 C 0.88946(15) 0.38593(7) 0.78436(12) 0.0343(4) Uani 1 1 d . . . . .
C115 C 0.86470(14) 0.37732(7) 0.69673(11) 0.0310(4) Uani 1 1 d . . . . .
C116 C 0.79176(13) 0.33636(6) 0.66620(10) 0.0263(4) Uani 1 1 d . . . . .
C121 C 0.83113(19) 0.03233(7) 0.68452(12) 0.0446(5) Uani 1 1 d . . . . .
C122 C 0.9363(2) 0.01616(9) 0.67010(15) 0.0614(6) Uani 1 1 d . . . . .
H122 H 1.000592 0.030917 0.704639 0.074 Uiso 1 1 calc R U . . .
C123 C 0.9481(3) -0.02105(11) 0.60622(18) 0.0805(9) Uani 1 1 d . . . . .
H123 H 1.020396 -0.031280 0.596285 0.097 Uiso 1 1 calc R U . . .
C124 C 0.8561(3) -0.04340(10) 0.55689(18) 0.0836(10) Uani 1 1 d . . . . .
H124 H 0.865151 -0.069443 0.513518 0.100 Uiso 1 1 calc R U . . .
C125 C 0.7501(3) -0.02841(9) 0.56964(15) 0.0706(8) Uani 1 1 d . . . . .
H125 H 0.686531 -0.043872 0.535079 0.085 Uiso 1 1 calc R U . . .
C126 C 0.7375(2) 0.00978(8) 0.63401(14) 0.0548(6) Uani 1 1 d . . . . .
H126 H 0.665081 0.020340 0.643294 0.066 Uiso 1 1 calc R U . . .
C201 C 0.36767(13) 0.27193(6) 0.70901(10) 0.0257(4) Uani 1 1 d . . . . .
C202 C 0.27729(14) 0.24252(7) 0.66621(11) 0.0298(4) Uani 1 1 d . . . . .
C203 C 0.17261(14) 0.25380(7) 0.68805(12) 0.0362(4) Uani 1 1 d . . . . .
H203 H 0.109506 0.233789 0.661191 0.043 Uiso 1 1 calc R U . . .
C204 C 0.15962(15) 0.29368(8) 0.74823(12) 0.0399(5) Uani 1 1 d . . . . .
H204 H 0.087669 0.301250 0.761742 0.048 Uiso 1 1 calc R U . . .
C205 C 0.25025(16) 0.32247(8) 0.78864(12) 0.0409(5) Uani 1 1 d . . . . .
H205 H 0.240018 0.349957 0.829583 0.049 Uiso 1 1 calc R U . . .
C206 C 0.35674(14) 0.31203(7) 0.77058(11) 0.0341(4) Uani 1 1 d . . . . .
C301 C 0.53369(13) 0.35398(7) 0.51605(11) 0.0302(4) Uani 1 1 d . . . . .
C302 C 0.56312(14) 0.40875(7) 0.53755(13) 0.0388(4) Uani 1 1 d . . . . .
C303 C 0.60184(17) 0.44116(9) 0.47624(15) 0.0530(6) Uani 1 1 d . . . . .
H303 H 0.621064 0.478378 0.489432 0.064 Uiso 1 1 calc R U . . .
C304 C 0.61312(17) 0.42048(10) 0.39616(16) 0.0600(7) Uani 1 1 d . . . . .
H304 H 0.641626 0.443108 0.355470 0.072 Uiso 1 1 calc R U . . .
C305 C 0.58283(16) 0.36685(10) 0.37556(13) 0.0505(6) Uani 1 1 d . . . . .
H305 H 0.590229 0.352975 0.320282 0.061 Uiso 1 1 calc R U . . .
C306 C 0.54152(14) 0.33261(8) 0.43446(11) 0.0361(4) Uani 1 1 d . . . . .
B1 B 0.65217(15) 0.25573(7) 0.67219(11) 0.0232(4) 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
F102 C102 1.3566(19) . ?
F103 C103 1.3463(19) . ?
F104 C104 1.3442(18) . ?
F105 C105 1.3464(19) . ?
F106 C106 1.3532(19) . ?
F112 C112 1.3559(18) . ?
F113 C113 1.3461(19) . ?
F114 C114 1.3466(19) . ?
F115 C115 1.3495(19) . ?
F116 C116 1.3557(18) . ?
N1 C2 1.334(2) . ?
N1 C6 1.497(2) . ?
N1 C9 1.496(2) . ?
N2 C12 1.368(2) . ?
N2 C15 1.422(2) . ?
N2 C201 1.446(2) . ?
N3 C15 1.267(2) . ?
N3 C301 1.415(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.408(2) . ?
C1 C12 1.374(2) . ?
C2 C3 1.510(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.308(2) . ?
C5 H5 0.9500 . ?
C5 C121 1.481(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.520(3) . ?
C6 C8 1.522(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.529(2) . ?
C9 C11 1.525(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 B1 1.668(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C206 1.507(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C202 1.503(2) . ?
C15 B1 1.684(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C302 1.508(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C306 1.502(3) . ?
C101 C102 1.391(2) . ?
C101 C106 1.390(2) . ?
C101 B1 1.628(2) . ?
C102 C103 1.384(2) . ?
C103 C104 1.371(2) . ?
C104 C105 1.374(2) . ?
C105 C106 1.379(2) . ?
C111 C112 1.392(2) . ?
C111 C116 1.397(2) . ?
C111 B1 1.628(2) . ?
C112 C113 1.378(2) . ?
C113 C114 1.375(2) . ?
C114 C115 1.380(2) . ?
C115 C116 1.370(2) . ?
C121 C122 1.390(3) . ?
C121 C126 1.395(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.377(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.370(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.384(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.400(3) . ?
C126 H126 0.9500 . ?
C201 C202 1.393(2) . ?
C201 C206 1.396(2) . ?
C202 C203 1.396(2) . ?
C203 H203 0.9500 . ?
C203 C204 1.382(3) . ?
C204 H204 0.9500 . ?
C204 C205 1.375(3) . ?
C205 H205 0.9500 . ?
C205 C206 1.392(2) . ?
C301 C302 1.407(2) . ?
C301 C306 1.402(2) . ?
C302 C303 1.384(3) . ?
C303 H303 0.9500 . ?
C303 C304 1.383(3) . ?
C304 H304 0.9500 . ?
C304 C305 1.380(3) . ?
C305 H305 0.9500 . ?
C305 C306 1.397(3) . ?

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
C2 N1 C6 122.01(13) . . ?
C2 N1 C9 123.14(13) . . ?
C9 N1 C6 114.80(12) . . ?
C12 N2 C15 100.42(12) . . ?
C12 N2 C201 129.54(13) . . ?
C15 N2 C201 129.40(13) . . ?
C15 N3 C301 124.79(14) . . ?
C2 C1 H1 116.8 . . ?
C12 C1 H1 116.8 . . ?
C12 C1 C2 126.39(14) . . ?
N1 C2 C1 121.86(14) . . ?
N1 C2 C3 119.50(14) . . ?
C1 C2 C3 118.62(13) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.41(13) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4 117.6 . . ?
C5 C4 C3 124.87(17) . . ?
C5 C4 H4 117.6 . . ?
C4 C5 H5 116.8 . . ?
C4 C5 C121 126.36(19) . . ?
C121 C5 H5 116.8 . . ?
N1 C6 H6 107.4 . . ?
N1 C6 C7 111.34(15) . . ?
N1 C6 C8 110.54(14) . . ?
C7 C6 H6 107.4 . . ?
C7 C6 C8 112.41(16) . . ?
C8 C6 H6 107.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 105.0 . . ?
N1 C9 C10 114.21(14) . . ?
N1 C9 C11 112.29(13) . . ?
C10 C9 H9 105.0 . . ?
C11 C9 H9 105.0 . . ?
C11 C9 C10 114.13(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C1 121.13(14) . . ?
N2 C12 B1 91.26(12) . . ?
C1 C12 B1 147.61(15) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C206 C13 H13A 109.5 . . ?
C206 C13 H13B 109.5 . . ?
C206 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C202 C14 H14A 109.5 . . ?
C202 C14 H14B 109.5 . . ?
C202 C14 H14C 109.5 . . ?
N2 C15 B1 88.70(11) . . ?
N3 C15 N2 119.92(14) . . ?
N3 C15 B1 151.01(14) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C302 C16 H16A 109.5 . . ?
C302 C16 H16B 109.5 . . ?
C302 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C306 C17 H17A 109.5 . . ?
C306 C17 H17B 109.5 . . ?
C306 C17 H17C 109.5 . . ?
C102 C101 B1 126.28(14) . . ?
C106 C101 C102 112.92(14) . . ?
C106 C101 B1 120.68(14) . . ?
F102 C102 C101 120.68(14) . . ?
F102 C102 C103 115.22(14) . . ?
C103 C102 C101 124.06(15) . . ?
F103 C103 C102 120.51(15) . . ?
F103 C103 C104 119.64(14) . . ?
C104 C103 C102 119.85(15) . . ?
F104 C104 C103 120.96(15) . . ?
F104 C104 C105 120.04(15) . . ?
C103 C104 C105 119.00(14) . . ?
F105 C105 C104 119.70(14) . . ?
F105 C105 C106 121.12(15) . . ?
C104 C105 C106 119.17(15) . . ?
F106 C106 C101 118.89(13) . . ?
F106 C106 C105 116.11(14) . . ?
C105 C106 C101 124.97(15) . . ?
C112 C111 C116 113.48(14) . . ?
C112 C111 B1 127.78(14) . . ?
C116 C111 B1 118.74(14) . . ?
F112 C112 C111 120.41(14) . . ?
F112 C112 C113 115.55(14) . . ?
C113 C112 C111 124.04(15) . . ?
F113 C113 C112 120.31(15) . . ?
F113 C113 C114 120.20(15) . . ?
C114 C113 C112 119.48(15) . . ?
F114 C114 C113 120.65(16) . . ?
F114 C114 C115 120.01(15) . . ?
C113 C114 C115 119.34(15) . . ?
F115 C115 C114 119.77(15) . . ?
F115 C115 C116 120.99(15) . . ?
C116 C115 C114 119.25(15) . . ?
F116 C116 C111 118.45(14) . . ?
F116 C116 C115 117.12(14) . . ?
C115 C116 C111 124.41(15) . . ?
C122 C121 C5 118.6(2) . . ?
C122 C121 C126 119.0(2) . . ?
C126 C121 C5 122.30(19) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.6(3) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.4(3) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 119.7 . . ?
C123 C124 C125 120.6(2) . . ?
C125 C124 H124 119.7 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.3(3) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C125 120.1(2) . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C202 C201 N2 119.63(14) . . ?
C202 C201 C206 122.73(15) . . ?
C206 C201 N2 117.63(14) . . ?
C201 C202 C14 121.76(15) . . ?
C201 C202 C203 117.42(16) . . ?
C203 C202 C14 120.81(16) . . ?
C202 C203 H203 119.6 . . ?
C204 C203 C202 120.85(17) . . ?
C204 C203 H203 119.6 . . ?
C203 C204 H204 119.8 . . ?
C205 C204 C203 120.36(16) . . ?
C205 C204 H204 119.8 . . ?
C204 C205 H205 119.4 . . ?
C204 C205 C206 121.10(17) . . ?
C206 C205 H205 119.4 . . ?
C201 C206 C13 121.35(15) . . ?
C205 C206 C13 121.13(16) . . ?
C205 C206 C201 117.52(16) . . ?
C302 C301 N3 117.83(15) . . ?
C306 C301 N3 120.45(15) . . ?
C306 C301 C302 121.34(16) . . ?
C301 C302 C16 120.91(16) . . ?
C303 C302 C16 120.83(18) . . ?
C303 C302 C301 118.26(19) . . ?
C302 C303 H303 119.3 . . ?
C304 C303 C302 121.4(2) . . ?
C304 C303 H303 119.3 . . ?
C303 C304 H304 120.1 . . ?
C305 C304 C303 119.80(19) . . ?
C305 C304 H304 120.1 . . ?
C304 C305 H305 119.4 . . ?
C304 C305 C306 121.2(2) . . ?
C306 C305 H305 119.4 . . ?
C301 C306 C17 121.32(15) . . ?
C305 C306 C17 120.70(18) . . ?
C305 C306 C301 117.98(18) . . ?
C12 B1 C15 79.55(11) . . ?
C101 B1 C12 115.06(12) . . ?
C101 B1 C15 119.03(13) . . ?
C111 B1 C12 116.09(13) . . ?
C111 B1 C15 108.25(12) . . ?
C111 B1 C101 114.36(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F102 C102 C103 F103 -1.8(2) . . . . ?
F102 C102 C103 C104 176.92(14) . . . . ?
F103 C103 C104 F104 -1.1(2) . . . . ?
F103 C103 C104 C105 178.66(15) . . . . ?
F104 C104 C105 F105 0.7(2) . . . . ?
F104 C104 C105 C106 -179.94(14) . . . . ?
F105 C105 C106 F106 1.7(2) . . . . ?
F105 C105 C106 C101 179.84(15) . . . . ?
F112 C112 C113 F113 1.0(2) . . . . ?
F112 C112 C113 C114 179.98(14) . . . . ?
F113 C113 C114 F114 -1.4(3) . . . . ?
F113 C113 C114 C115 178.00(15) . . . . ?
F114 C114 C115 F115 0.3(2) . . . . ?
F114 C114 C115 C116 179.82(15) . . . . ?
F115 C115 C116 F116 1.5(2) . . . . ?
F115 C115 C116 C111 179.77(15) . . . . ?
N1 C2 C3 C4 87.46(17) . . . . ?
N2 C12 B1 C15 -1.91(10) . . . . ?
N2 C12 B1 C101 -119.19(14) . . . . ?
N2 C12 B1 C111 103.42(14) . . . . ?
N2 C15 B1 C12 1.83(10) . . . . ?
N2 C15 B1 C101 114.80(14) . . . . ?
N2 C15 B1 C111 -112.37(13) . . . . ?
N2 C201 C202 C14 -1.4(2) . . . . ?
N2 C201 C202 C203 179.82(14) . . . . ?
N2 C201 C206 C13 -1.3(2) . . . . ?
N2 C201 C206 C205 178.89(15) . . . . ?
N3 C15 B1 C12 173.2(3) . . . . ?
N3 C15 B1 C101 -73.9(3) . . . . ?
N3 C15 B1 C111 59.0(3) . . . . ?
N3 C301 C302 C16 6.8(2) . . . . ?
N3 C301 C302 C303 -173.88(16) . . . . ?
N3 C301 C306 C17 -5.3(2) . . . . ?
N3 C301 C306 C305 174.73(15) . . . . ?
C1 C2 C3 C4 -90.67(17) . . . . ?
C1 C12 B1 C15 179.2(2) . . . . ?
C1 C12 B1 C101 61.9(3) . . . . ?
C1 C12 B1 C111 -75.5(3) . . . . ?
C2 N1 C6 C7 111.23(17) . . . . ?
C2 N1 C6 C8 -123.09(17) . . . . ?
C2 N1 C9 C10 76.57(19) . . . . ?
C2 N1 C9 C11 -55.4(2) . . . . ?
C2 C1 C12 N2 179.02(14) . . . . ?
C2 C1 C12 B1 -2.3(3) . . . . ?
C2 C3 C4 C5 -147.04(17) . . . . ?
C3 C4 C5 C121 -171.92(16) . . . . ?
C4 C5 C121 C122 158.48(19) . . . . ?
C4 C5 C121 C126 -18.5(3) . . . . ?
C5 C121 C122 C123 -176.32(19) . . . . ?
C5 C121 C126 C125 176.77(18) . . . . ?
C6 N1 C2 C1 170.42(14) . . . . ?
C6 N1 C2 C3 -7.6(2) . . . . ?
C6 N1 C9 C10 -105.92(16) . . . . ?
C6 N1 C9 C11 122.10(16) . . . . ?
C9 N1 C2 C1 -12.2(2) . . . . ?
C9 N1 C2 C3 169.69(14) . . . . ?
C9 N1 C6 C7 -66.31(18) . . . . ?
C9 N1 C6 C8 59.37(19) . . . . ?
C12 N2 C15 N3 -177.40(14) . . . . ?
C12 N2 C15 B1 -2.23(12) . . . . ?
C12 N2 C201 C202 -99.60(19) . . . . ?
C12 N2 C201 C206 81.2(2) . . . . ?
C12 C1 C2 N1 172.88(14) . . . . ?
C12 C1 C2 C3 -9.0(2) . . . . ?
C14 C202 C203 C204 -177.16(17) . . . . ?
C15 N2 C12 C1 -178.43(14) . . . . ?
C15 N2 C12 B1 2.26(12) . . . . ?
C15 N2 C201 C202 91.34(19) . . . . ?
C15 N2 C201 C206 -87.8(2) . . . . ?
C15 N3 C301 C302 -100.77(19) . . . . ?
C15 N3 C301 C306 86.2(2) . . . . ?
C16 C302 C303 C304 178.48(18) . . . . ?
C101 C102 C103 F103 -179.72(14) . . . . ?
C101 C102 C103 C104 -1.0(3) . . . . ?
C102 C101 C106 F106 176.67(14) . . . . ?
C102 C101 C106 C105 -1.4(2) . . . . ?
C102 C101 B1 C12 -124.54(16) . . . . ?
C102 C101 B1 C15 143.71(15) . . . . ?
C102 C101 B1 C111 13.6(2) . . . . ?
C102 C103 C104 F104 -179.81(14) . . . . ?
C102 C103 C104 C105 0.0(2) . . . . ?
C103 C104 C105 F105 -179.05(15) . . . . ?
C103 C104 C105 C106 0.3(3) . . . . ?
C104 C105 C106 F106 -177.63(15) . . . . ?
C104 C105 C106 C101 0.5(3) . . . . ?
C106 C101 C102 F102 -176.17(13) . . . . ?
C106 C101 C102 C103 1.7(2) . . . . ?
C106 C101 B1 C12 51.2(2) . . . . ?
C106 C101 B1 C15 -40.6(2) . . . . ?
C106 C101 B1 C111 -170.70(14) . . . . ?
C111 C112 C113 F113 -178.06(14) . . . . ?
C111 C112 C113 C114 0.9(3) . . . . ?
C112 C111 C116 F116 177.89(13) . . . . ?
C112 C111 C116 C115 -0.4(2) . . . . ?
C112 C111 B1 C12 18.3(2) . . . . ?
C112 C111 B1 C15 105.38(17) . . . . ?
C112 C111 B1 C101 -119.37(17) . . . . ?
C112 C113 C114 F114 179.61(15) . . . . ?
C112 C113 C114 C115 -1.0(3) . . . . ?
C113 C114 C115 F115 -179.08(15) . . . . ?
C113 C114 C115 C116 0.4(3) . . . . ?
C114 C115 C116 F116 -177.99(14) . . . . ?
C114 C115 C116 C111 0.3(3) . . . . ?
C116 C111 C112 F112 -179.26(13) . . . . ?
C116 C111 C112 C113 -0.2(2) . . . . ?
C116 C111 B1 C12 -160.75(14) . . . . ?
C116 C111 B1 C15 -73.69(17) . . . . ?
C116 C111 B1 C101 61.56(19) . . . . ?
C121 C122 C123 C124 -1.1(4) . . . . ?
C122 C121 C126 C125 -0.2(3) . . . . ?
C122 C123 C124 C125 0.9(4) . . . . ?
C123 C124 C125 C126 -0.3(3) . . . . ?
C124 C125 C126 C121 0.0(3) . . . . ?
C126 C121 C122 C123 0.8(3) . . . . ?
C201 N2 C12 C1 10.1(2) . . . . ?
C201 N2 C12 B1 -169.17(15) . . . . ?
C201 N2 C15 N3 -6.0(2) . . . . ?
C201 N2 C15 B1 169.21(15) . . . . ?
C201 C202 C203 C204 1.7(2) . . . . ?
C202 C201 C206 C13 179.61(17) . . . . ?
C202 C201 C206 C205 -0.2(3) . . . . ?
C202 C203 C204 C205 -0.9(3) . . . . ?
C203 C204 C205 C206 -0.4(3) . . . . ?
C204 C205 C206 C13 -178.84(19) . . . . ?
C204 C205 C206 C201 1.0(3) . . . . ?
C206 C201 C202 C14 177.74(17) . . . . ?
C206 C201 C202 C203 -1.1(2) . . . . ?
C301 N3 C15 N2 175.54(14) . . . . ?
C301 N3 C15 B1 5.5(4) . . . . ?
C301 C302 C303 C304 -0.9(3) . . . . ?
C302 C301 C306 C17 -178.09(16) . . . . ?
C302 C301 C306 C305 1.9(2) . . . . ?
C302 C303 C304 C305 1.6(3) . . . . ?
C303 C304 C305 C306 -0.5(3) . . . . ?
C304 C305 C306 C17 178.80(18) . . . . ?
C304 C305 C306 C301 -1.2(3) . . . . ?
C306 C301 C302 C16 179.72(16) . . . . ?
C306 C301 C302 C303 -0.9(3) . . . . ?
B1 C101 C102 F102 -0.2(2) . . . . ?
B1 C101 C102 C103 177.68(15) . . . . ?
B1 C101 C106 F106 0.4(2) . . . . ?
B1 C101 C106 C105 -177.69(15) . . . . ?
B1 C111 C112 F112 1.6(2) . . . . ?
B1 C111 C112 C113 -179.35(15) . . . . ?
B1 C111 C116 F116 -2.9(2) . . . . ?
B1 C111 C116 C115 178.83(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 168 electrons were 
found in a volume of 692Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[CH2Cl2] per Formula Unit 
which account for 168 electrons per unit cell.
;
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 0.000 0.500 0.000 321.7 84.3 '2 DCM'
2 0.500 0.000 0.500 321.7 84.3 '2 DCM'
3 0.242 0.735 0.576 12.2 0.0 ?
4 0.258 0.235 0.924 12.2 0.0 ?
5 0.742 0.765 0.076 12.2 0.0 ?
6 0.758 0.265 0.424 12.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
