# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_20221109_auto
_database_code_depnum_ccdc_archive 'CCDC 2256776'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_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         'C37 H31 B F10 N2'
_chemical_formula_sum            'C37 H31 B F10 N2'
_chemical_formula_weight         704.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B F'
_chemical_oxdiff_usercomment     ' 1#'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.60718(19)
_cell_length_b                   14.4681(3)
_cell_length_c                   20.6391(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.6787(16)
_cell_angle_gamma                90
_cell_volume                     3465.76(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10313
_cell_measurement_temperature    296.22(11)
_cell_measurement_theta_max      67.1760
_cell_measurement_theta_min      3.0360
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.731
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.22(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 121.00   0.50    1.50    --   41.90  50.00-158.00   52
  2  ω     13.00  58.00   0.50    1.50    --   41.90  50.00-158.00   90
  3  ω    -12.00  47.00   0.50    1.50    --   41.90 -50.00  55.00  118
  4  ω     98.00 123.00   0.50    1.50    --   93.40  50.00-158.00   50
  5  ω     -4.00  66.00   0.50    1.50    --   41.90 -65.00   0.00  140
  6  ω     13.00  39.00   0.50    1.50    --   41.90 -54.00-150.00   52
  7  ω     19.00 118.00   0.50    1.50    --   41.90  65.00 -60.00  198
  8  ω     11.00  72.00   0.50    1.50    --   41.90  54.00 -60.00  122
  9  ω    -47.00  66.00   0.50    1.50    --   41.90 -77.00-120.00  226
 10  ω     16.00  93.00   0.50    1.50    --   41.90  77.00   0.00  154
 11  ω     85.00 110.00   0.50    1.50    --   41.90  54.00 -60.00   50
 12  ω    -20.00  74.00   0.50    1.50    --   41.90 -43.00 150.00  188
 13  ω     63.00 107.00   0.50    1.50    --   93.40  50.00 -30.00   88
 14  ω     64.00 162.00   0.50    1.50    --   93.40  50.00 -60.00  196
 15  ω     57.00  95.00   0.50    1.50    --   93.40 -68.00-120.00   76
 16  ω     10.00 116.00   0.50    1.50    --   93.40 -59.00  30.00  212
 17  ω     93.00 119.00   0.50    1.50    --   93.40 -77.00-150.00   52
 18  ω    130.00 156.00   0.50    1.50    --   93.40  50.00 -30.00   52
 19  ω     66.00 115.00   0.50    1.50    --   93.40  82.00 -30.00   98
 20  ω     66.00 109.00   0.50    1.50    --   93.40  59.00 -90.00   86
 21  ω     17.00  64.00   0.50    1.50    --   93.40 -77.00-150.00   94
 22  ω     60.00 162.00   0.50    1.50    --   93.40  33.00 -90.00  204
 23  ω    144.00 183.00   0.50    1.50    --   93.40  59.00 -90.00   78
 24  ω      8.00  33.00   0.50    1.50    --   93.40 -68.00-120.00   50
 25  ω     21.00 106.00   0.50    1.50    --   93.40 -77.00-180.00  170
 26  ω     18.00  81.00   0.50    1.50    --   93.40 -50.00  55.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1195680000
_diffrn_orient_matrix_UB_12      0.0223113000
_diffrn_orient_matrix_UB_13      -0.0292020000
_diffrn_orient_matrix_UB_21      0.0019108000
_diffrn_orient_matrix_UB_22      0.0945654000
_diffrn_orient_matrix_UB_23      0.0342624000
_diffrn_orient_matrix_UB_31      0.0576546000
_diffrn_orient_matrix_UB_32      0.0433577000
_diffrn_orient_matrix_UB_33      -0.0596028000
_diffrn_oxdiff_digest_frames     
;
0105b5f7a1acb4899a1500eed3f461ad1901564ba99
;
_diffrn_oxdiff_digest_hkl        
;
01e1b8c695f6540a519f37d599e34e9f29c7f2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5176
_reflns_number_total             6102
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0022(3)
_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   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.065
_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)+(0.1179P)²+1.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C124-C123
 1.41 with sigma of 0.01
 C8-C6
 1.45 with sigma of 0.02
 C8-C7
 1.45 with sigma of 0.02
 C9-C10 \\sim C9A-C10
 with sigma of 0.02
 C11-C10 \\sim C11-C10A
 with sigma of 0.02
 C9-C10 \\sim C9-C10A
 with sigma of 0.02
 C10-C9A \\sim C10A-C9A
 with sigma of 0.02
3. Others
 Sof(C9A)=Sof(H9A)=Sof(H8B)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(H8A)=FVAR(1)
 Sof(C10A)=Sof(H10A)=1-FVAR(2)
 Sof(C10)=Sof(H10)=FVAR(2)
 Fixed X: C9(0.65433) C6(0.68682)
 Fixed Y: C9(0.172529) C6(0.01559)
 Fixed Z: C9(-0.170739) C6(-0.12412)
4.a Ternary CH refined with riding coordinates:
 C8(H8A), C8(H8B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C125(H125), C123(H123), C124(H124), C9(H9), C10(H10),
 C9A(H9A), C10A(H10A), C17(H17), C18(H18), C19(H19), C15(H15), C16(H16)
4.c Fitted hexagon refined as free rotating group:
 C17(C18,C14,C19,C15,C16)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C)
;
_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
F116 F 0.16669(12) 0.21101(13) 0.06211(7) 0.0827(5) Uani 1 1 d . . . . .
N2 N 0.14872(15) 0.35614(12) -0.05578(9) 0.0546(4) Uani 1 1 d . . . . .
H2 H 0.110141 0.324248 -0.028359 0.065 Uiso 1 1 calc R . . . .
F112 F 0.54305(13) 0.28073(13) -0.00660(8) 0.0910(5) Uani 1 1 d . . . . .
N1 N 0.40335(15) 0.22046(12) -0.10159(8) 0.0546(4) Uani 1 1 d . . . . .
H1 H 0.457465 0.179894 -0.100113 0.065 Uiso 1 1 calc R . . . .
F113 F 0.61198(16) 0.29458(18) 0.11478(10) 0.1178(7) Uani 1 1 d . . . . .
F102 F 0.41431(16) 0.05323(12) -0.03050(12) 0.1105(7) Uani 1 1 d . . . . .
C121 C 0.1092(2) 0.44904(15) -0.06784(10) 0.0582(6) Uani 1 1 d . . . . .
C1 C 0.39741(18) 0.28549(14) -0.14532(10) 0.0530(5) Uani 1 1 d . . . . .
F106 F 0.05204(16) 0.17569(14) -0.08252(15) 0.1351(10) Uani 1 1 d . . . . .
F115 F 0.23895(18) 0.2260(2) 0.18512(8) 0.1281(9) Uani 1 1 d . . . . .
C3 C 0.23950(17) 0.31401(14) -0.08285(9) 0.0482(5) Uani 1 1 d . . . . .
B1 B 0.3041(2) 0.22351(16) -0.05298(11) 0.0502(5) Uani 1 1 d . . . . .
C111 C 0.35054(18) 0.24289(14) 0.02128(10) 0.0522(5) Uani 1 1 d . . . . .
C101 C 0.2383(2) 0.12304(15) -0.05641(10) 0.0564(5) Uani 1 1 d . . . . .
C2 C 0.29897(18) 0.34410(14) -0.13686(9) 0.0512(5) Uani 1 1 d . . . . .
C126 C 0.1736(2) 0.52183(17) -0.04224(13) 0.0700(7) Uani 1 1 d . . . . .
F114 F 0.4642(2) 0.2652(2) 0.21287(9) 0.1389(9) Uani 1 1 d . . . . .
C116 C 0.2785(2) 0.23171(17) 0.07302(11) 0.0621(6) Uani 1 1 d . . . . .
C122 C 0.0070(2) 0.46282(19) -0.10187(12) 0.0709(7) Uani 1 1 d . . . . .
C112 C 0.4630(2) 0.26577(17) 0.03853(12) 0.0626(6) Uani 1 1 d . . . . .
F103 F 0.3259(3) -0.11684(13) -0.03761(17) 0.1584(11) Uani 1 1 d . . . . .
F104 F 0.1002(3) -0.14160(14) -0.06871(15) 0.1563(11) Uani 1 1 d . . . . .
C102 C 0.3011(2) 0.04482(17) -0.04490(14) 0.0728(7) Uani 1 1 d . . . . .
C115 C 0.3139(3) 0.2393(2) 0.13722(13) 0.0827(8) Uani 1 1 d . . . . .
C11 C 0.4945(2) 0.29355(18) -0.19485(12) 0.0662(6) Uani 1 1 d D . . . .
F105 F -0.0338(2) 0.00651(19) -0.0890(2) 0.1796(15) Uani 1 1 d . . . . .
C114 C 0.4269(3) 0.2598(3) 0.15096(13) 0.0885(9) Uani 1 1 d . . . . .
C125 C 0.1350(3) 0.61155(19) -0.05458(15) 0.0872(9) Uani 1 1 d . . . . .
H125 H 0.177729 0.661328 -0.038955 0.105 Uiso 1 1 calc R . . . .
C113 C 0.5013(2) 0.2743(2) 0.10164(14) 0.0786(7) Uani 1 1 d . . . . .
C106 C 0.1252(3) 0.10609(19) -0.07175(16) 0.0819(8) Uani 1 1 d . . . . .
C123 C -0.0275(3) 0.5550(3) -0.11221(15) 0.0921(10) Uani 1 1 d D . . . .
H123 H -0.095077 0.567175 -0.135333 0.111 Uiso 1 1 calc R . . . .
C104 C 0.1445(4) -0.0563(2) -0.06500(18) 0.1010(11) Uani 1 1 d . . . . .
C5 C 0.2808(3) 0.5063(2) -0.00317(17) 0.0903(9) Uani 1 1 d . . . . .
H5A H 0.263738 0.467636 0.033274 0.135 Uiso 1 1 calc GR . . . .
H5B H 0.310065 0.564616 0.011929 0.135 Uiso 1 1 calc GR . . . .
H5C H 0.337474 0.476728 -0.029555 0.135 Uiso 1 1 calc GR . . . .
C124 C 0.0378(3) 0.6277(2) -0.08839(17) 0.0968(11) Uani 1 1 d D . . . .
H124 H 0.014135 0.688203 -0.095899 0.116 Uiso 1 1 calc R . . . .
C103 C 0.2575(4) -0.04371(19) -0.04932(18) 0.0966(10) Uani 1 1 d . . . . .
C4 C -0.0625(3) 0.3844(3) -0.12660(16) 0.0924(9) Uani 1 1 d . . . . .
H4A H -0.019047 0.350780 -0.158118 0.139 Uiso 1 1 calc GR . . . .
H4B H -0.132068 0.407368 -0.146374 0.139 Uiso 1 1 calc GR . . . .
H4C H -0.081467 0.344088 -0.091339 0.139 Uiso 1 1 calc GR . . . .
C9 C 0.654330 0.172529 -0.170739 0.118(5) Uani 0.564(14) 1 d D . P A 1
H9 H 0.689944 0.215625 -0.143732 0.142 Uiso 0.564(14) 1 calc R . P A 1
C12 C 0.5677(3) 0.3752(3) -0.17543(18) 0.1080(12) Uani 1 1 d . . . . .
H12A H 0.523750 0.431045 -0.180492 0.162 Uiso 1 1 calc GR . . . .
H12B H 0.634372 0.377962 -0.202445 0.162 Uiso 1 1 calc GR . . . .
H12C H 0.591604 0.368775 -0.130969 0.162 Uiso 1 1 calc GR . . . .
C105 C 0.0783(3) 0.0179(2) -0.0760(2) 0.1035(11) Uani 1 1 d . . . . .
C13 C 0.4489(3) 0.3070(3) -0.26361(14) 0.1128(13) Uani 1 1 d . . . . .
H13A H 0.402944 0.254561 -0.275986 0.169 Uiso 1 1 calc GR . . . .
H13B H 0.512408 0.312965 -0.292689 0.169 Uiso 1 1 calc GR . . . .
H13C H 0.402544 0.361888 -0.265561 0.169 Uiso 1 1 calc GR . . . .
C10 C 0.5482(9) 0.1977(4) -0.2042(4) 0.070(2) Uani 0.58(2) 1 d D . P A 1
H10 H 0.512484 0.155232 -0.231700 0.084 Uiso 0.58(2) 1 calc R . P A 1
C9A C 0.6249(8) 0.1589(6) -0.1923(5) 0.072(3) Uani 0.436(14) 1 d D . P A 2
H9A H 0.587218 0.145619 -0.231217 0.086 Uiso 0.436(14) 1 calc R . P A 2
C10A C 0.5913(11) 0.2260(11) -0.1746(9) 0.091(5) Uani 0.42(2) 1 d D . P A 2
H10A H 0.631852 0.246800 -0.138283 0.109 Uiso 0.42(2) 1 calc R . P A 2
C17 C 0.2724(2) 0.56854(10) -0.23049(10) 0.1080(12) Uani 1 1 d . . . . .
H17 H 0.302013 0.628270 -0.229640 0.130 Uiso 1 1 calc R . . . .
C18 C 0.30538(17) 0.50529(11) -0.18309(8) 0.0773(7) Uani 1 1 d G . . . .
H18 H 0.357027 0.522701 -0.150522 0.093 Uiso 1 1 calc R . . . .
C14 C 0.26116(14) 0.41602(10) -0.18435(6) 0.0574(5) Uani 1 1 d G . . . .
C19 C 0.18398(15) 0.39000(12) -0.23302(8) 0.0798(8) Uani 1 1 d G . . . .
H19 H 0.154386 0.330267 -0.233871 0.096 Uiso 1 1 calc R . . . .
C15 C 0.15101(18) 0.45325(18) -0.28043(8) 0.1103(13) Uani 1 1 d G . . . .
H15 H 0.099372 0.435835 -0.312989 0.132 Uiso 1 1 calc R . . . .
C16 C 0.1952(2) 0.54252(16) -0.27916(9) 0.1159(15) Uani 1 1 d G . . . .
H16 H 0.173184 0.584837 -0.310874 0.139 Uiso 1 1 calc R . . . .
C7 C 0.8008(6) 0.0696(5) -0.2220(3) 0.213(4) Uani 1 1 d D . . . .
H7A H 0.777198 0.089056 -0.264592 0.320 Uiso 1 1 calc GR . . . .
H7B H 0.823084 0.005707 -0.223179 0.320 Uiso 1 1 calc GR . . . .
H7C H 0.864889 0.106379 -0.207526 0.320 Uiso 1 1 calc GR . . . .
C6 C 0.686820 0.015590 -0.124120 0.248(5) Uani 1 1 d D . . . .
H6A H 0.752015 0.016296 -0.095065 0.373 Uiso 1 1 calc GR . . . .
H6B H 0.676293 -0.045665 -0.141062 0.373 Uiso 1 1 calc GR . . . .
H6C H 0.619072 0.033935 -0.101189 0.373 Uiso 1 1 calc GR . . . .
C8 C 0.7070(5) 0.0808(4) -0.1783(3) 0.167(3) Uani 1 1 d D . . . .
H8A H 0.647462 0.055705 -0.207361 0.201 Uiso 0.564(14) 1 calc R . P A 1
H8B H 0.754011 0.120708 -0.150134 0.201 Uiso 0.436(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F116 C116 1.348(3) . ?
N2 H2 0.8600 . ?
N2 C121 1.441(3) . ?
N2 C3 1.345(3) . ?
F112 C112 1.341(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.305(3) . ?
N1 B1 1.537(3) . ?
F113 C113 1.343(3) . ?
F102 C102 1.350(3) . ?
C121 C126 1.392(4) . ?
C121 C122 1.386(4) . ?
C1 C2 1.435(3) . ?
C1 C11 1.535(3) . ?
F106 C106 1.335(3) . ?
F115 C115 1.339(3) . ?
C3 B1 1.626(3) . ?
C3 C2 1.388(3) . ?
B1 C111 1.643(3) . ?
B1 C101 1.643(3) . ?
C111 C116 1.374(3) . ?
C111 C112 1.389(3) . ?
C101 C102 1.365(3) . ?
C101 C106 1.368(4) . ?
C2 C14 1.492(2) . ?
C126 C125 1.396(4) . ?
C126 C5 1.491(4) . ?
F114 C114 1.347(3) . ?
C116 C115 1.387(4) . ?
C122 C123 1.408(4) . ?
C122 C4 1.480(4) . ?
C112 C113 1.377(4) . ?
F103 C103 1.343(4) . ?
F104 C104 1.339(4) . ?
C102 C103 1.380(4) . ?
C115 C114 1.370(4) . ?
C11 C12 1.507(4) . ?
C11 C13 1.521(4) . ?
C11 C10 1.534(6) . ?
C11 C10A 1.544(9) . ?
F105 C105 1.336(4) . ?
C114 C113 1.359(4) . ?
C125 H125 0.9300 . ?
C125 C124 1.340(5) . ?
C106 C105 1.389(4) . ?
C123 H123 0.9300 . ?
C123 C124 1.384(5) . ?
C104 C103 1.360(6) . ?
C104 C105 1.339(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C124 H124 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.451(11) . ?
C9 C8 1.470(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.110(17) . ?
C9A C8 1.504(8) . ?
C10A H10A 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9300 . ?
C18 C14 1.3900 . ?
C14 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.430(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C8 1.484(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C121 N2 H2 116.5 . . ?
C3 N2 H2 116.5 . . ?
C3 N2 C121 126.90(17) . . ?
C1 N1 H1 123.3 . . ?
C1 N1 B1 113.38(17) . . ?
B1 N1 H1 123.3 . . ?
C126 C121 N2 118.1(2) . . ?
C122 C121 N2 119.4(2) . . ?
C122 C121 C126 122.4(2) . . ?
N1 C1 C2 112.18(18) . . ?
N1 C1 C11 118.83(19) . . ?
C2 C1 C11 128.90(19) . . ?
N2 C3 B1 124.56(17) . . ?
N2 C3 C2 126.24(19) . . ?
C2 C3 B1 109.00(16) . . ?
N1 B1 C3 96.97(15) . . ?
N1 B1 C111 111.92(17) . . ?
N1 B1 C101 107.33(17) . . ?
C3 B1 C111 111.16(17) . . ?
C3 B1 C101 118.96(18) . . ?
C111 B1 C101 109.78(17) . . ?
C116 C111 B1 120.58(19) . . ?
C116 C111 C112 114.1(2) . . ?
C112 C111 B1 125.24(19) . . ?
C102 C101 B1 118.6(2) . . ?
C102 C101 C106 113.6(2) . . ?
C106 C101 B1 127.8(2) . . ?
C1 C2 C14 124.10(17) . . ?
C3 C2 C1 108.45(18) . . ?
C3 C2 C14 126.95(18) . . ?
C121 C126 C125 117.7(3) . . ?
C121 C126 C5 122.2(2) . . ?
C125 C126 C5 120.2(3) . . ?
F116 C116 C111 119.3(2) . . ?
F116 C116 C115 116.8(2) . . ?
C111 C116 C115 123.8(2) . . ?
C121 C122 C123 117.0(3) . . ?
C121 C122 C4 121.6(2) . . ?
C123 C122 C4 121.4(3) . . ?
F112 C112 C111 121.1(2) . . ?
F112 C112 C113 115.1(2) . . ?
C113 C112 C111 123.7(2) . . ?
F102 C102 C101 118.7(2) . . ?
F102 C102 C103 117.0(3) . . ?
C101 C102 C103 124.3(3) . . ?
F115 C115 C116 120.4(3) . . ?
F115 C115 C114 120.5(3) . . ?
C114 C115 C116 119.2(2) . . ?
C1 C11 C10A 108.0(4) . . ?
C12 C11 C1 107.4(2) . . ?
C12 C11 C13 109.7(3) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 C10A 91.1(9) . . ?
C13 C11 C1 112.4(2) . . ?
C13 C11 C10 97.8(4) . . ?
C13 C11 C10A 125.3(8) . . ?
C10 C11 C1 108.6(3) . . ?
F114 C114 C115 120.4(3) . . ?
F114 C114 C113 120.1(3) . . ?
C113 C114 C115 119.5(2) . . ?
C126 C125 H125 119.2 . . ?
C124 C125 C126 121.6(3) . . ?
C124 C125 H125 119.2 . . ?
F113 C113 C112 120.5(3) . . ?
F113 C113 C114 119.8(3) . . ?
C114 C113 C112 119.6(2) . . ?
F106 C106 C101 120.7(2) . . ?
F106 C106 C105 115.7(3) . . ?
C101 C106 C105 123.6(3) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 C122 120.8(3) . . ?
C124 C123 H123 119.6 . . ?
F104 C104 C103 120.4(4) . . ?
C105 C104 F104 120.7(4) . . ?
C105 C104 C103 118.9(3) . . ?
C126 C5 H5A 109.5 . . ?
C126 C5 H5B 109.5 . . ?
C126 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C125 C124 C123 120.5(3) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
F103 C103 C102 120.3(4) . . ?
F103 C103 C104 120.2(3) . . ?
C104 C103 C102 119.5(3) . . ?
C122 C4 H4A 109.5 . . ?
C122 C4 H4B 109.5 . . ?
C122 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C8 C9 H9 119.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F105 C105 C106 120.5(3) . . ?
F105 C105 C104 119.4(3) . . ?
C104 C105 C106 120.1(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.7(8) . . ?
C9 C10 H10 119.7 . . ?
C10A C9A H9A 107.6 . . ?
C10A C9A C8 144.9(15) . . ?
C8 C9A H9A 107.6 . . ?
C11 C10A H10A 111.9 . . ?
C9A C10A C11 136(2) . . ?
C9A C10A H10A 111.9 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C14 C18 C17 120.0 . . ?
C14 C18 H18 120.0 . . ?
C18 C14 C2 122.01(13) . . ?
C19 C14 C2 117.90(13) . . ?
C19 C14 C18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C15 120.0 . . ?
C15 C19 H19 120.0 . . ?
C19 C15 H15 120.0 . . ?
C19 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
C9 C8 C6 115.1(3) . . ?
C9 C8 H8A 96.2 . . ?
C9A C8 H8B 91.1 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 C9A 116.7(5) . . ?
C7 C8 C6 122.0(3) . . ?
C7 C8 H8A 96.2 . . ?
C7 C8 H8B 91.1 . . ?
C6 C8 C9A 121.1(4) . . ?
C6 C8 H8A 96.2 . . ?
C6 C8 H8B 91.1 . . ?

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
F116 C116 C115 F115 0.3(4) . . . . ?
F116 C116 C115 C114 179.6(3) . . . . ?
N2 C121 C126 C125 179.6(2) . . . . ?
N2 C121 C126 C5 -0.1(3) . . . . ?
N2 C121 C122 C123 179.9(2) . . . . ?
N2 C121 C122 C4 -0.4(3) . . . . ?
N2 C3 B1 N1 -173.67(19) . . . . ?
N2 C3 B1 C111 -56.9(3) . . . . ?
N2 C3 B1 C101 72.1(3) . . . . ?
N2 C3 C2 C1 173.5(2) . . . . ?
N2 C3 C2 C14 -14.4(3) . . . . ?
F112 C112 C113 F113 -1.1(4) . . . . ?
F112 C112 C113 C114 -179.5(3) . . . . ?
N1 C1 C2 C3 0.9(3) . . . . ?
N1 C1 C2 C14 -171.45(18) . . . . ?
N1 C1 C11 C12 -104.7(3) . . . . ?
N1 C1 C11 C13 134.6(3) . . . . ?
N1 C1 C11 C10 27.6(6) . . . . ?
N1 C1 C11 C10A -7.7(10) . . . . ?
N1 B1 C111 C116 -168.24(19) . . . . ?
N1 B1 C111 C112 7.8(3) . . . . ?
N1 B1 C101 C102 57.1(3) . . . . ?
N1 B1 C101 C106 -120.7(3) . . . . ?
F102 C102 C103 F103 2.0(5) . . . . ?
F102 C102 C103 C104 -178.7(3) . . . . ?
C121 N2 C3 B1 160.3(2) . . . . ?
C121 N2 C3 C2 -14.0(3) . . . . ?
C121 C126 C125 C124 1.7(4) . . . . ?
C121 C122 C123 C124 -0.8(4) . . . . ?
C1 N1 B1 C3 -0.9(2) . . . . ?
C1 N1 B1 C111 -117.1(2) . . . . ?
C1 N1 B1 C101 122.4(2) . . . . ?
C1 C2 C14 C18 -86.7(2) . . . . ?
C1 C2 C14 C19 89.8(2) . . . . ?
C1 C11 C10 C9 -98.9(4) . . . . ?
C1 C11 C10A C9A 107.0(11) . . . . ?
F106 C106 C105 F105 -1.2(6) . . . . ?
F106 C106 C105 C104 -178.9(4) . . . . ?
F115 C115 C114 F114 1.0(5) . . . . ?
F115 C115 C114 C113 -179.1(3) . . . . ?
C3 N2 C121 C126 -73.3(3) . . . . ?
C3 N2 C121 C122 109.3(3) . . . . ?
C3 B1 C111 C116 84.5(2) . . . . ?
C3 B1 C111 C112 -99.4(2) . . . . ?
C3 B1 C101 C102 165.6(2) . . . . ?
C3 B1 C101 C106 -12.2(3) . . . . ?
C3 C2 C14 C18 102.3(2) . . . . ?
C3 C2 C14 C19 -81.2(2) . . . . ?
B1 N1 C1 C2 0.1(3) . . . . ?
B1 N1 C1 C11 176.92(19) . . . . ?
B1 C3 C2 C1 -1.5(2) . . . . ?
B1 C3 C2 C14 170.59(18) . . . . ?
B1 C111 C116 F116 -4.7(3) . . . . ?
B1 C111 C116 C115 174.5(2) . . . . ?
B1 C111 C112 F112 5.0(3) . . . . ?
B1 C111 C112 C113 -174.6(2) . . . . ?
B1 C101 C102 F102 0.7(4) . . . . ?
B1 C101 C102 C103 -176.8(3) . . . . ?
B1 C101 C106 F106 -4.0(5) . . . . ?
B1 C101 C106 C105 177.2(3) . . . . ?
C111 B1 C101 C102 -64.8(3) . . . . ?
C111 B1 C101 C106 117.4(3) . . . . ?
C111 C116 C115 F115 -178.9(3) . . . . ?
C111 C116 C115 C114 0.5(5) . . . . ?
C111 C112 C113 F113 178.5(3) . . . . ?
C111 C112 C113 C114 0.1(4) . . . . ?
C101 B1 C111 C116 -49.2(3) . . . . ?
C101 B1 C111 C112 126.9(2) . . . . ?
C101 C102 C103 F103 179.5(3) . . . . ?
C101 C102 C103 C104 -1.2(5) . . . . ?
C101 C106 C105 F105 177.6(4) . . . . ?
C101 C106 C105 C104 -0.1(6) . . . . ?
C2 C1 C11 C12 71.5(3) . . . . ?
C2 C1 C11 C13 -49.2(4) . . . . ?
C2 C1 C11 C10 -156.2(5) . . . . ?
C2 C1 C11 C10A 168.5(10) . . . . ?
C2 C3 B1 N1 1.5(2) . . . . ?
C2 C3 B1 C111 118.24(19) . . . . ?
C2 C3 B1 C101 -112.8(2) . . . . ?
C2 C14 C19 C15 -176.56(16) . . . . ?
C126 C121 C122 C123 2.7(3) . . . . ?
C126 C121 C122 C4 -177.7(2) . . . . ?
C126 C125 C124 C123 0.0(4) . . . . ?
F114 C114 C113 F113 -0.4(5) . . . . ?
F114 C114 C113 C112 178.0(3) . . . . ?
C116 C111 C112 F112 -178.7(2) . . . . ?
C116 C111 C112 C113 1.7(4) . . . . ?
C116 C115 C114 F114 -178.3(3) . . . . ?
C116 C115 C114 C113 1.5(5) . . . . ?
C122 C121 C126 C125 -3.1(3) . . . . ?
C122 C121 C126 C5 177.2(2) . . . . ?
C122 C123 C124 C125 -0.5(4) . . . . ?
C112 C111 C116 F116 178.8(2) . . . . ?
C112 C111 C116 C115 -2.0(4) . . . . ?
F104 C104 C103 F103 0.2(6) . . . . ?
F104 C104 C103 C102 -179.1(3) . . . . ?
F104 C104 C105 F105 2.0(6) . . . . ?
F104 C104 C105 C106 179.7(4) . . . . ?
C102 C101 C106 F106 178.1(3) . . . . ?
C102 C101 C106 C105 -0.7(5) . . . . ?
C115 C114 C113 F113 179.8(3) . . . . ?
C115 C114 C113 C112 -1.8(5) . . . . ?
C11 C1 C2 C3 -175.5(2) . . . . ?
C11 C1 C2 C14 12.2(4) . . . . ?
C106 C101 C102 F102 178.8(3) . . . . ?
C106 C101 C102 C103 1.3(4) . . . . ?
C5 C126 C125 C124 -178.6(3) . . . . ?
C103 C104 C105 F105 -177.4(4) . . . . ?
C103 C104 C105 C106 0.3(6) . . . . ?
C4 C122 C123 C124 179.5(3) . . . . ?
C12 C11 C10 C9 25.7(5) . . . . ?
C12 C11 C10A C9A -144.3(11) . . . . ?
C105 C104 C103 F103 179.6(4) . . . . ?
C105 C104 C103 C102 0.3(6) . . . . ?
C13 C11 C10 C9 144.2(4) . . . . ?
C13 C11 C10A C9A -29.1(15) . . . . ?
C10 C9 C8 C7 99.1(7) . . . . ?
C10 C9 C8 C6 -101.5(5) . . . . ?
C10A C9A C8 C7 -114.3(15) . . . . ?
C10A C9A C8 C6 69.4(18) . . . . ?
C17 C18 C14 C2 176.41(17) . . . . ?
C17 C18 C14 C19 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C18 C14 C19 C15 0.0 . . . . ?
C14 C19 C15 C16 0.0 . . . . ?
C19 C15 C16 C17 0.0 . . . . ?
C16 C17 C18 C14 0.0 . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?
C8 C9A C10A C11 -173.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.473
_oxdiff_exptl_absorpt_empirical_full_min 0.597
####################################################################### 
# 
# 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_20jan17cj1_0m
_database_code_depnum_ccdc_archive 'CCDC 2256777'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_audit_creation_date             2022-09-11
_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         'C31 H27 B F10 N2'
_chemical_formula_sum            'C31 H27 B F10 N2'
_chemical_formula_weight         628.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8832(10)
_cell_length_b                   12.8668(13)
_cell_length_c                   13.2576(15)
_cell_angle_alpha                118.991(3)
_cell_angle_beta                 94.734(3)
_cell_angle_gamma                91.945(3)
_cell_volume                     1464.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3939
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.524
_cell_measurement_theta_min      2.570
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0930 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.9052. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23798
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                3332
_reflns_number_total             6630
_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       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.026
_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)+(0.0580P)²+0.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C125(H125), C124(H124), C123(H123), C2(H2), C10(H10), C9(H9), N2(H2A), N1(H1)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_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 0.2481(3) 0.3956(2) 0.7121(3) 0.0286(7) Uani 1 1 d . . . . .
C125 C 0.7358(3) 0.0742(3) 0.6022(3) 0.0520(9) Uani 1 1 d . . . . .
H125 H 0.776452 0.023778 0.627490 0.062 Uiso 1 1 calc R . . . .
C124 C 0.8043(3) 0.1101(3) 0.5371(3) 0.0664(11) Uani 1 1 d . . . . .
H124 H 0.892623 0.085129 0.518912 0.080 Uiso 1 1 calc R . . . .
C123 C 0.7474(3) 0.1813(3) 0.4978(3) 0.0636(10) Uani 1 1 d . . . . .
H123 H 0.796487 0.205083 0.452656 0.076 Uiso 1 1 calc R . . . .
C122 C 0.6173(3) 0.2194(2) 0.5237(3) 0.0442(8) Uani 1 1 d . . . . .
C121 C 0.5512(2) 0.1842(2) 0.5922(2) 0.0321(6) Uani 1 1 d . . . . .
C126 C 0.6081(2) 0.1109(2) 0.6312(2) 0.0347(7) Uani 1 1 d . . . . .
C5 C 0.5317(3) 0.0714(3) 0.7014(3) 0.0508(8) Uani 1 1 d . . . . .
H5A H 0.447653 0.023627 0.655129 0.076 Uiso 1 1 calc GR . . . .
H5B H 0.509134 0.141423 0.771416 0.076 Uiso 1 1 calc GR . . . .
H5C H 0.588483 0.023141 0.723705 0.076 Uiso 1 1 calc GR . . . .
C4 C 0.5513(3) 0.2908(3) 0.4742(3) 0.0623(10) Uani 1 1 d . . . . .
H4A H 0.559527 0.375138 0.533606 0.093 Uiso 1 1 calc GR . . . .
H4B H 0.454745 0.262464 0.449154 0.093 Uiso 1 1 calc GR . . . .
H4C H 0.596542 0.281245 0.407516 0.093 Uiso 1 1 calc GR . . . .
C3 C 0.3956(2) 0.3375(2) 0.6934(2) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.4963(2) 0.4285(2) 0.7488(2) 0.0319(6) Uani 1 1 d . . . . .
H2 H 0.591136 0.418899 0.747602 0.038 Uiso 1 1 calc R . . . .
C1 C 0.4394(2) 0.5387(2) 0.8079(2) 0.0289(6) Uani 1 1 d . . . . .
C11 C 0.5181(2) 0.6597(2) 0.8803(2) 0.0340(7) Uani 1 1 d . . . . .
C12 C 0.5547(3) 0.6743(2) 1.0010(3) 0.0516(8) Uani 1 1 d . . . . .
H12A H 0.471061 0.672812 1.035321 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.608718 0.750599 1.050428 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.607915 0.608940 0.994765 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.6505(3) 0.6641(2) 0.8281(3) 0.0537(9) Uani 1 1 d . . . . .
H13A H 0.707023 0.602297 0.826386 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.700629 0.742616 0.875771 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.628024 0.650287 0.748909 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.4349(3) 0.7550(2) 0.8785(3) 0.0430(7) Uani 1 1 d . . . . .
H10 H 0.416960 0.750396 0.804908 0.052 Uiso 1 1 calc R . . . .
C9 C 0.3850(3) 0.8411(3) 0.9621(3) 0.0509(8) Uani 1 1 d . . . . .
H9 H 0.396154 0.842867 1.034811 0.061 Uiso 1 1 calc R . . . .
C6 C 0.3101(3) 0.9407(3) 0.9591(3) 0.0622(10) Uani 1 1 d . . . . .
H6 H 0.370533 1.015440 1.009562 0.075 Uiso 1 1 calc R . . . .
C8 C 0.2891(4) 0.9334(3) 0.8433(3) 0.0767(12) Uani 1 1 d . . . . .
H8A H 0.377530 0.932033 0.814335 0.115 Uiso 1 1 calc GR . . . .
H8B H 0.244064 1.002833 0.850185 0.115 Uiso 1 1 calc GR . . . .
H8C H 0.232044 0.860345 0.789005 0.115 Uiso 1 1 calc GR . . . .
C7 C 0.1843(4) 0.9562(3) 1.0154(4) 0.0905(14) Uani 1 1 d . . . . .
H7A H 0.124737 0.881930 0.974697 0.136 Uiso 1 1 calc GR . . . .
H7B H 0.137190 1.020649 1.012378 0.136 Uiso 1 1 calc GR . . . .
H7C H 0.207135 0.976383 1.096495 0.136 Uiso 1 1 calc GR . . . .
C101 C 0.1342(2) 0.3566(2) 0.7729(2) 0.0294(6) Uani 1 1 d . . . . .
C102 C 0.1272(2) 0.2569(2) 0.7864(2) 0.0323(6) Uani 1 1 d . . . . .
C103 C 0.0278(3) 0.2293(2) 0.8381(3) 0.0410(7) Uani 1 1 d . . . . .
C104 C -0.0747(3) 0.3036(3) 0.8777(3) 0.0425(7) Uani 1 1 d . . . . .
C105 C -0.0749(2) 0.4039(2) 0.8668(2) 0.0367(7) Uani 1 1 d . . . . .
C106 C 0.0278(2) 0.4279(2) 0.8165(2) 0.0316(6) Uani 1 1 d . . . . .
C111 C 0.1854(2) 0.3760(2) 0.5860(2) 0.0281(6) Uani 1 1 d . . . . .
C112 C 0.1335(2) 0.2632(2) 0.4994(2) 0.0306(6) Uani 1 1 d . . . . .
C113 C 0.0865(3) 0.2333(2) 0.3880(2) 0.0375(7) Uani 1 1 d . . . . .
C114 C 0.0891(3) 0.3200(3) 0.3560(3) 0.0400(7) Uani 1 1 d . . . . .
C115 C 0.1385(3) 0.4339(2) 0.4369(3) 0.0377(7) Uani 1 1 d . . . . .
C116 C 0.1832(2) 0.4598(2) 0.5485(2) 0.0333(6) Uani 1 1 d . . . . .
F102 F 0.22351(14) 0.17745(12) 0.74639(14) 0.0435(4) Uani 1 1 d . . . . .
F103 F 0.02887(17) 0.13050(15) 0.84779(17) 0.0652(6) Uani 1 1 d . . . . .
F104 F -0.17464(16) 0.27788(15) 0.92771(17) 0.0654(6) Uani 1 1 d . . . . .
F105 F -0.17464(14) 0.47717(14) 0.90686(15) 0.0540(5) Uani 1 1 d . . . . .
F106 F 0.02341(14) 0.52949(13) 0.80904(14) 0.0446(4) Uani 1 1 d . . . . .
F112 F 0.12951(13) 0.17275(12) 0.52600(13) 0.0389(4) Uani 1 1 d . . . . .
F113 F 0.03970(16) 0.12068(14) 0.31047(15) 0.0568(5) Uani 1 1 d . . . . .
F114 F 0.04497(17) 0.29265(15) 0.24734(15) 0.0588(5) Uani 1 1 d . . . . .
F115 F 0.14125(16) 0.52023(14) 0.40749(15) 0.0544(5) Uani 1 1 d . . . . .
F116 F 0.22596(15) 0.57540(13) 0.62281(14) 0.0472(4) Uani 1 1 d . . . . .
N2 N 0.41899(19) 0.22329(17) 0.62230(18) 0.0308(5) Uani 1 1 d . . . . .
H2A H 0.348797 0.169418 0.592512 0.037 Uiso 1 1 calc R . . . .
N1 N 0.30612(19) 0.52651(17) 0.79491(18) 0.0301(5) Uani 1 1 d . . . . .
H1 H 0.255012 0.585971 0.829310 0.036 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
B1 C3 1.643(3) . ?
B1 C101 1.635(4) . ?
B1 C111 1.629(4) . ?
B1 N1 1.552(3) . ?
C125 H125 0.9500 . ?
C125 C124 1.369(5) . ?
C125 C126 1.382(4) . ?
C124 H124 0.9500 . ?
C124 C123 1.370(5) . ?
C123 H123 0.9500 . ?
C123 C122 1.401(4) . ?
C122 C121 1.390(4) . ?
C122 C4 1.502(4) . ?
C121 C126 1.391(4) . ?
C121 N2 1.434(3) . ?
C126 C5 1.498(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 C2 1.366(3) . ?
C3 N2 1.348(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.411(3) . ?
C1 C11 1.515(3) . ?
C1 N1 1.309(3) . ?
C11 C12 1.529(4) . ?
C11 C13 1.542(4) . ?
C11 C10 1.507(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.279(4) . ?
C9 H9 0.9500 . ?
C9 C6 1.517(4) . ?
C6 H6 1.0000 . ?
C6 C8 1.488(5) . ?
C6 C7 1.473(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C101 C102 1.378(3) . ?
C101 C106 1.390(3) . ?
C102 C103 1.373(4) . ?
C102 F102 1.363(3) . ?
C103 C104 1.372(4) . ?
C103 F103 1.338(3) . ?
C104 C105 1.366(4) . ?
C104 F104 1.351(3) . ?
C105 C106 1.364(3) . ?
C105 F105 1.345(3) . ?
C106 F106 1.359(3) . ?
C111 C112 1.387(3) . ?
C111 C116 1.389(3) . ?
C112 C113 1.366(4) . ?
C112 F112 1.371(3) . ?
C113 C114 1.373(4) . ?
C113 F113 1.342(3) . ?
C114 C115 1.371(4) . ?
C114 F114 1.335(3) . ?
C115 C116 1.378(4) . ?
C115 F115 1.344(3) . ?
C116 F116 1.352(3) . ?
N2 H2A 0.8800 . ?
N1 H1 0.8800 . ?

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
C101 B1 C3 120.3(2) . . ?
C111 B1 C3 106.3(2) . . ?
C111 B1 C101 111.3(2) . . ?
N1 B1 C3 96.41(18) . . ?
N1 B1 C101 109.8(2) . . ?
N1 B1 C111 111.9(2) . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.5(3) . . ?
C126 C125 H125 119.8 . . ?
C125 C124 H124 119.5 . . ?
C125 C124 C123 121.1(3) . . ?
C123 C124 H124 119.5 . . ?
C124 C123 H123 119.8 . . ?
C124 C123 C122 120.5(3) . . ?
C122 C123 H123 119.8 . . ?
C123 C122 C4 120.4(3) . . ?
C121 C122 C123 117.4(3) . . ?
C121 C122 C4 122.1(2) . . ?
C122 C121 C126 122.3(2) . . ?
C122 C121 N2 119.0(2) . . ?
C126 C121 N2 118.8(2) . . ?
C125 C126 C121 118.3(3) . . ?
C125 C126 C5 120.9(3) . . ?
C121 C126 C5 120.8(2) . . ?
C126 C5 H5A 109.5 . . ?
C126 C5 H5B 109.5 . . ?
C126 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C122 C4 H4A 109.5 . . ?
C122 C4 H4B 109.5 . . ?
C122 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 B1 108.1(2) . . ?
N2 C3 B1 127.5(2) . . ?
N2 C3 C2 123.7(2) . . ?
C3 C2 H2 124.8 . . ?
C3 C2 C1 110.4(2) . . ?
C1 C2 H2 124.8 . . ?
C2 C1 C11 126.1(2) . . ?
N1 C1 C2 112.2(2) . . ?
N1 C1 C11 121.7(2) . . ?
C1 C11 C12 106.5(2) . . ?
C1 C11 C13 110.2(2) . . ?
C12 C11 C13 109.0(2) . . ?
C10 C11 C1 109.8(2) . . ?
C10 C11 C12 114.5(2) . . ?
C10 C11 C13 106.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10 H10 115.4 . . ?
C9 C10 C11 129.2(3) . . ?
C9 C10 H10 115.4 . . ?
C10 C9 H9 116.1 . . ?
C10 C9 C6 127.8(3) . . ?
C6 C9 H9 116.1 . . ?
C9 C6 H6 105.6 . . ?
C8 C6 C9 115.1(3) . . ?
C8 C6 H6 105.6 . . ?
C7 C6 C9 110.6(3) . . ?
C7 C6 H6 105.6 . . ?
C7 C6 C8 113.4(3) . . ?
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 . . ?
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 . . ?
C102 C101 B1 127.8(2) . . ?
C102 C101 C106 112.9(2) . . ?
C106 C101 B1 119.3(2) . . ?
C103 C102 C101 124.7(2) . . ?
F102 C102 C101 119.7(2) . . ?
F102 C102 C103 115.5(2) . . ?
C104 C103 C102 118.8(3) . . ?
F103 C103 C102 120.8(2) . . ?
F103 C103 C104 120.4(2) . . ?
C105 C104 C103 119.8(3) . . ?
F104 C104 C103 120.0(3) . . ?
F104 C104 C105 120.2(2) . . ?
C106 C105 C104 118.9(2) . . ?
F105 C105 C104 119.6(2) . . ?
F105 C105 C106 121.5(2) . . ?
C105 C106 C101 124.9(2) . . ?
F106 C106 C101 118.7(2) . . ?
F106 C106 C105 116.4(2) . . ?
C112 C111 B1 119.8(2) . . ?
C112 C111 C116 112.5(2) . . ?
C116 C111 B1 127.6(2) . . ?
C113 C112 C111 125.6(2) . . ?
C113 C112 F112 116.4(2) . . ?
F112 C112 C111 118.1(2) . . ?
C112 C113 C114 119.0(3) . . ?
F113 C113 C112 120.7(2) . . ?
F113 C113 C114 120.3(3) . . ?
C115 C114 C113 118.8(3) . . ?
F114 C114 C113 120.1(3) . . ?
F114 C114 C115 121.1(3) . . ?
C114 C115 C116 119.9(3) . . ?
F115 C115 C114 119.8(3) . . ?
F115 C115 C116 120.3(3) . . ?
C115 C116 C111 124.1(3) . . ?
F116 C116 C111 120.5(2) . . ?
F116 C116 C115 115.4(2) . . ?
C121 N2 H2A 118.0 . . ?
C3 N2 C121 124.0(2) . . ?
C3 N2 H2A 118.0 . . ?
B1 N1 H1 123.7 . . ?
C1 N1 B1 112.53(19) . . ?
C1 N1 H1 123.7 . . ?

_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_21sep19cj1_0m
_database_code_depnum_ccdc_archive 'CCDC 2256778'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H39 B F10 N2'
_chemical_formula_sum            'C41 H39 B F10 N2'
_chemical_formula_weight         760.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   41.95(7)
_cell_length_b                   11.256(17)
_cell_length_c                   16.35(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.28(4)
_cell_angle_gamma                90
_cell_volume                     7242(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1292
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      19.110
_cell_measurement_theta_min      2.384
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1346 before and 0.0857 after correction. The Ratio of minimum to maximum transmission is 0.8807. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2449
_diffrn_reflns_av_unetI/netI     0.2198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33864
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2532
_reflns_number_total             6166
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00057(7)
_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   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      0.934
_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)+(0.0010P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1249
_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 Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C14(H14), C203(H203), C205(H205), C213(H213), C215(H215)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C)
;
_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 0.37853(14) 0.2544(4) 0.4514(3) 0.0256(15) Uani 1 1 d . . . . .
C1 C 0.38837(12) 0.1656(4) 0.6907(3) 0.0296(13) Uani 1 1 d . . . . .
H1 H 0.383479 0.120044 0.733795 0.036 Uiso 1 1 calc R U . . .
C2 C 0.41342(12) 0.2444(4) 0.7049(3) 0.0297(13) Uani 1 1 d . . . . .
H2 H 0.429470 0.265811 0.760014 0.036 Uiso 1 1 calc R U . . .
C3 C 0.38587(12) 0.2371(4) 0.5588(3) 0.0268(13) Uani 1 1 d . . . . .
C4 C 0.31164(11) 0.2954(3) 0.5941(3) 0.0405(15) Uani 1 1 d . . . . .
H4A H 0.329397 0.312089 0.650300 0.061 Uiso 1 1 calc R U . . .
H4B H 0.289617 0.321847 0.595730 0.061 Uiso 1 1 calc R U . . .
H4C H 0.316733 0.337934 0.547736 0.061 Uiso 1 1 calc R U . . .
C5 C 0.36891(11) -0.1008(3) 0.5817(3) 0.0349(13) Uani 1 1 d . . . . .
H5A H 0.370428 -0.117534 0.524286 0.052 Uiso 1 1 calc R U . . .
H5B H 0.367191 -0.175767 0.610366 0.052 Uiso 1 1 calc R U . . .
H5C H 0.389275 -0.057796 0.617415 0.052 Uiso 1 1 calc R U . . .
C6 C 0.24653(11) -0.0879(4) 0.5545(3) 0.0420(14) Uani 1 1 d . . . . .
H6A H 0.247641 -0.107189 0.613927 0.063 Uiso 1 1 calc R U . . .
H6B H 0.244779 -0.161441 0.521164 0.063 Uiso 1 1 calc R U . . .
H6C H 0.226562 -0.038156 0.526273 0.063 Uiso 1 1 calc R U . . .
C7 C 0.38558(11) 0.5177(3) 0.6469(3) 0.0354(14) Uani 1 1 d . . . . .
H7A H 0.368908 0.463975 0.607270 0.053 Uiso 1 1 calc R U . . .
H7B H 0.377768 0.599915 0.634296 0.053 Uiso 1 1 calc R U . . .
H7C H 0.388103 0.498373 0.707323 0.053 Uiso 1 1 calc R U . . .
C8 C 0.48085(12) 0.2581(3) 0.6192(3) 0.0385(14) Uani 1 1 d . . . . .
H8A H 0.469949 0.197727 0.643804 0.058 Uiso 1 1 calc R U . . .
H8B H 0.505180 0.261329 0.653389 0.058 Uiso 1 1 calc R U . . .
H8C H 0.477738 0.237475 0.558635 0.058 Uiso 1 1 calc R U . . .
C9 C 0.49285(12) 0.7016(3) 0.6311(3) 0.0427(14) Uani 1 1 d . . . . .
H9A H 0.495517 0.709889 0.574170 0.064 Uiso 1 1 calc R U . . .
H9B H 0.515261 0.692709 0.676483 0.064 Uiso 1 1 calc R U . . .
H9C H 0.481640 0.772533 0.643108 0.064 Uiso 1 1 calc R U . . .
C10 C 0.33563(12) 0.0709(3) 0.3740(3) 0.0307(13) Uani 1 1 d . . . . .
H10 H 0.349786 0.029686 0.428705 0.037 Uiso 1 1 calc R U . . .
C11 C 0.29836(11) 0.0358(4) 0.3554(3) 0.0414(14) Uani 1 1 d . . . . .
H11A H 0.284200 0.068242 0.298818 0.062 Uiso 1 1 calc R U . . .
H11B H 0.290743 0.067804 0.401248 0.062 Uiso 1 1 calc R U . . .
H11C H 0.296380 -0.050971 0.354204 0.062 Uiso 1 1 calc R U . . .
C12 C 0.34546(12) 0.0210(3) 0.2990(3) 0.0372(14) Uani 1 1 d . . . . .
H12A H 0.340556 -0.064337 0.293102 0.056 Uiso 1 1 calc R U . . .
H12B H 0.369775 0.033882 0.311201 0.056 Uiso 1 1 calc R U . . .
H12C H 0.332346 0.061443 0.244673 0.056 Uiso 1 1 calc R U . . .
C13 C 0.34051(11) 0.2080(3) 0.3899(3) 0.0240(12) Uani 1 1 d . . . . .
H13 H 0.325009 0.230644 0.421945 0.029 Uiso 1 1 calc R U . . .
C14 C 0.32691(12) 0.2730(4) 0.3027(3) 0.0305(13) Uani 1 1 d . . . . .
H14 H 0.341719 0.276315 0.270031 0.037 Uiso 1 1 calc R U . . .
C15 C 0.29740(13) 0.3247(4) 0.2674(3) 0.0336(14) Uani 1 1 d . . . . .
C16 C 0.26865(12) 0.3264(4) 0.3033(3) 0.0487(16) Uani 1 1 d . . . . .
H16A H 0.249027 0.283933 0.263346 0.073 Uiso 1 1 calc R U . . .
H16B H 0.262265 0.408834 0.309340 0.073 Uiso 1 1 calc R U . . .
H16C H 0.276043 0.287590 0.360494 0.073 Uiso 1 1 calc R U . . .
C17 C 0.28856(12) 0.3923(4) 0.1807(3) 0.0497(15) Uani 1 1 d . . . . .
H17A H 0.307611 0.386858 0.159199 0.075 Uiso 1 1 calc R U . . .
H17B H 0.284186 0.475907 0.189784 0.075 Uiso 1 1 calc R U . . .
H17C H 0.268236 0.357248 0.137742 0.075 Uiso 1 1 calc R U . . .
C101 C 0.38366(11) 0.3996(4) 0.4368(3) 0.0233(12) Uani 1 1 d . . . . .
C102 C 0.35807(12) 0.4801(4) 0.4318(3) 0.0284(13) Uani 1 1 d . . . . .
C103 C 0.35910(13) 0.6008(4) 0.4169(3) 0.0332(14) Uani 1 1 d . . . . .
C104 C 0.38689(14) 0.6493(4) 0.4053(3) 0.0360(14) Uani 1 1 d . . . . .
C105 C 0.41331(12) 0.5755(4) 0.4098(3) 0.0265(12) Uani 1 1 d . . . . .
C106 C 0.41114(12) 0.4560(4) 0.4249(3) 0.0263(12) Uani 1 1 d . . . . .
C111 C 0.40847(11) 0.1748(4) 0.4287(3) 0.0207(11) Uani 1 1 d . . . . .
C112 C 0.42614(12) 0.0794(4) 0.4760(3) 0.0275(13) Uani 1 1 d . . . . .
C113 C 0.44786(12) 0.0061(4) 0.4510(3) 0.0320(13) Uani 1 1 d . . . . .
C114 C 0.45258(12) 0.0266(4) 0.3737(3) 0.0340(14) Uani 1 1 d . . . . .
C115 C 0.43570(12) 0.1188(4) 0.3231(3) 0.0283(13) Uani 1 1 d . . . . .
C116 C 0.41455(11) 0.1878(4) 0.3505(3) 0.0239(12) Uani 1 1 d . . . . .
C201 C 0.43261(12) 0.3920(4) 0.6241(3) 0.0271(12) Uani 1 1 d . . . . .
C202 C 0.41942(12) 0.5033(4) 0.6345(3) 0.0262(12) Uani 1 1 d . . . . .
C203 C 0.43928(12) 0.6021(4) 0.6357(3) 0.0305(13) Uani 1 1 d . . . . .
H203 H 0.430505 0.678655 0.640274 0.037 Uiso 1 1 calc R U . . .
C204 C 0.47150(12) 0.5934(4) 0.6306(3) 0.0305(13) Uani 1 1 d . . . . .
C205 C 0.48357(12) 0.4804(4) 0.6249(3) 0.0324(13) Uani 1 1 d . . . . .
H205 H 0.505868 0.472818 0.623065 0.039 Uiso 1 1 calc R U . . .
C206 C 0.46496(12) 0.3776(4) 0.6217(3) 0.0252(12) Uani 1 1 d . . . . .
C211 C 0.33845(12) 0.0987(4) 0.5759(3) 0.0254(12) Uani 1 1 d . . . . .
C212 C 0.31038(12) 0.1626(4) 0.5761(3) 0.0284(13) Uani 1 1 d . . . . .
C213 C 0.28039(12) 0.1013(4) 0.5652(3) 0.0345(14) Uani 1 1 d . . . . .
H213 H 0.260683 0.144959 0.562636 0.041 Uiso 1 1 calc R U . . .
C214 C 0.27832(12) -0.0215(4) 0.5580(3) 0.0316(13) Uani 1 1 d . . . . .
C215 C 0.30742(12) -0.0825(4) 0.5604(3) 0.0333(13) Uani 1 1 d . . . . .
H215 H 0.306363 -0.166559 0.554609 0.040 Uiso 1 1 calc R U . . .
C216 C 0.33787(12) -0.0261(4) 0.5707(3) 0.0293(13) Uani 1 1 d . . . . .
F102 F 0.32975(6) 0.44298(19) 0.44676(16) 0.0348(7) Uani 1 1 d . . . . .
F103 F 0.33264(7) 0.6715(2) 0.41437(17) 0.0484(9) Uani 1 1 d . . . . .
F104 F 0.38896(7) 0.7672(2) 0.39193(17) 0.0473(8) Uani 1 1 d . . . . .
F105 F 0.44184(7) 0.62160(19) 0.40109(16) 0.0399(8) Uani 1 1 d . . . . .
F106 F 0.43994(6) 0.39381(19) 0.43122(15) 0.0314(7) Uani 1 1 d . . . . .
F112 F 0.42437(6) 0.05240(19) 0.55568(16) 0.0360(7) Uani 1 1 d . . . . .
F113 F 0.46440(7) -0.0824(2) 0.50374(18) 0.0525(9) Uani 1 1 d . . . . .
F114 F 0.47379(7) -0.0435(2) 0.34885(17) 0.0522(9) Uani 1 1 d . . . . .
F115 F 0.44023(6) 0.1393(2) 0.24654(16) 0.0389(8) Uani 1 1 d . . . . .
F116 F 0.39886(6) 0.2764(2) 0.29422(15) 0.0337(7) Uani 1 1 d . . . . .
N1 N 0.37090(10) 0.1620(3) 0.6025(3) 0.0280(10) Uani 1 1 d . . . . .
N2 N 0.41177(10) 0.2889(3) 0.6254(2) 0.0262(10) 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 C3 1.686(7) . ?
B1 C13 1.648(7) . ?
B1 C101 1.676(6) . ?
B1 C111 1.685(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.332(6) . ?
C1 N1 1.373(5) . ?
C2 H2 0.9500 . ?
C2 N2 1.372(5) . ?
C3 N1 1.389(5) . ?
C3 N2 1.374(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C212 1.521(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C216 1.508(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C214 1.513(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C202 1.511(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C206 1.509(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C204 1.511(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.538(6) . ?
C10 C12 1.529(5) . ?
C10 C13 1.567(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.526(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.307(6) . ?
C15 C16 1.514(6) . ?
C15 C17 1.536(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C101 C102 1.385(6) . ?
C101 C106 1.388(5) . ?
C102 C103 1.384(5) . ?
C102 F102 1.359(5) . ?
C103 C104 1.359(6) . ?
C103 F103 1.354(5) . ?
C104 C105 1.367(6) . ?
C104 F104 1.352(5) . ?
C105 C106 1.376(5) . ?
C105 F105 1.356(5) . ?
C106 F106 1.369(5) . ?
C111 C112 1.379(6) . ?
C111 C116 1.396(5) . ?
C112 C113 1.392(5) . ?
C112 F112 1.364(5) . ?
C113 C114 1.364(6) . ?
C113 F113 1.343(5) . ?
C114 C115 1.363(6) . ?
C114 F114 1.353(4) . ?
C115 C116 1.365(5) . ?
C115 F115 1.350(5) . ?
C116 F116 1.362(5) . ?
C201 C202 1.404(5) . ?
C201 C206 1.381(6) . ?
C201 N2 1.457(5) . ?
C202 C203 1.385(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.386(6) . ?
C204 C205 1.384(5) . ?
C205 H205 0.9500 . ?
C205 C206 1.386(5) . ?
C211 C212 1.382(6) . ?
C211 C216 1.406(6) . ?
C211 N1 1.463(5) . ?
C212 C213 1.391(6) . ?
C213 H213 0.9500 . ?
C213 C214 1.387(5) . ?
C214 C215 1.390(6) . ?
C215 H215 0.9500 . ?
C215 C216 1.383(6) . ?

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
C13 B1 C3 112.8(4) . . ?
C13 B1 C101 111.6(4) . . ?
C13 B1 C111 109.5(4) . . ?
C101 B1 C3 106.0(3) . . ?
C101 B1 C111 110.2(4) . . ?
C111 B1 C3 106.6(4) . . ?
C2 C1 H1 126.1 . . ?
C2 C1 N1 107.8(4) . . ?
N1 C1 H1 126.1 . . ?
C1 C2 H2 126.3 . . ?
C1 C2 N2 107.4(4) . . ?
N2 C2 H2 126.3 . . ?
N1 C3 B1 130.9(4) . . ?
N2 C3 B1 125.8(4) . . ?
N2 C3 N1 103.0(4) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C212 C4 H4A 109.5 . . ?
C212 C4 H4B 109.5 . . ?
C212 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C216 C5 H5A 109.5 . . ?
C216 C5 H5B 109.5 . . ?
C216 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C214 C6 H6A 109.5 . . ?
C214 C6 H6B 109.5 . . ?
C214 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C202 C7 H7A 109.5 . . ?
C202 C7 H7B 109.5 . . ?
C202 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C206 C8 H8A 109.5 . . ?
C206 C8 H8B 109.5 . . ?
C206 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C204 C9 H9A 109.5 . . ?
C204 C9 H9B 109.5 . . ?
C204 C9 H9C 109.5 . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C13 110.6(4) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 106.6(4) . . ?
C12 C10 C13 116.0(3) . . ?
C13 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
B1 C13 H13 105.5 . . ?
C10 C13 B1 117.2(4) . . ?
C10 C13 H13 105.5 . . ?
C14 C13 B1 112.8(3) . . ?
C14 C13 C10 109.4(4) . . ?
C14 C13 H13 105.5 . . ?
C13 C14 H14 116.0 . . ?
C15 C14 C13 128.1(4) . . ?
C15 C14 H14 116.0 . . ?
C14 C15 C16 126.4(5) . . ?
C14 C15 C17 121.1(4) . . ?
C16 C15 C17 112.4(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C102 C101 B1 120.7(4) . . ?
C102 C101 C106 110.9(4) . . ?
C106 C101 B1 128.3(4) . . ?
C103 C102 C101 125.6(4) . . ?
F102 C102 C101 119.8(4) . . ?
F102 C102 C103 114.6(4) . . ?
C104 C103 C102 120.0(4) . . ?
F103 C103 C102 120.4(4) . . ?
F103 C103 C104 119.6(4) . . ?
C103 C104 C105 117.8(4) . . ?
F104 C104 C103 121.5(4) . . ?
F104 C104 C105 120.6(4) . . ?
C104 C105 C106 120.1(4) . . ?
F105 C105 C104 119.3(4) . . ?
F105 C105 C106 120.6(4) . . ?
C105 C106 C101 125.6(4) . . ?
F106 C106 C101 120.6(4) . . ?
F106 C106 C105 113.7(4) . . ?
C112 C111 B1 126.0(4) . . ?
C112 C111 C116 111.2(4) . . ?
C116 C111 B1 122.1(4) . . ?
C111 C112 C113 125.2(4) . . ?
F112 C112 C111 120.8(4) . . ?
F112 C112 C113 114.0(4) . . ?
C114 C113 C112 119.4(4) . . ?
F113 C113 C112 119.8(4) . . ?
F113 C113 C114 120.8(4) . . ?
C115 C114 C113 118.6(4) . . ?
F114 C114 C113 120.1(4) . . ?
F114 C114 C115 121.3(4) . . ?
C114 C115 C116 119.6(4) . . ?
F115 C115 C114 118.8(4) . . ?
F115 C115 C116 121.6(4) . . ?
C115 C116 C111 125.9(4) . . ?
F116 C116 C111 119.8(4) . . ?
F116 C116 C115 114.3(4) . . ?
C202 C201 N2 116.5(4) . . ?
C206 C201 C202 122.7(4) . . ?
C206 C201 N2 120.5(4) . . ?
C201 C202 C7 122.6(4) . . ?
C203 C202 C7 120.1(4) . . ?
C203 C202 C201 117.3(4) . . ?
C202 C203 H203 118.8 . . ?
C202 C203 C204 122.4(4) . . ?
C204 C203 H203 118.8 . . ?
C203 C204 C9 122.1(4) . . ?
C205 C204 C9 120.8(4) . . ?
C205 C204 C203 117.1(4) . . ?
C204 C205 H205 118.1 . . ?
C204 C205 C206 123.7(4) . . ?
C206 C205 H205 118.1 . . ?
C201 C206 C8 123.6(4) . . ?
C201 C206 C205 116.6(4) . . ?
C205 C206 C8 119.8(4) . . ?
C212 C211 C216 121.6(4) . . ?
C212 C211 N1 116.8(4) . . ?
C216 C211 N1 120.0(4) . . ?
C211 C212 C4 122.7(4) . . ?
C211 C212 C213 118.3(4) . . ?
C213 C212 C4 118.8(4) . . ?
C212 C213 H213 118.9 . . ?
C214 C213 C212 122.2(4) . . ?
C214 C213 H213 118.9 . . ?
C213 C214 C6 121.6(4) . . ?
C213 C214 C215 117.5(4) . . ?
C215 C214 C6 120.7(4) . . ?
C214 C215 H215 118.6 . . ?
C216 C215 C214 122.7(4) . . ?
C216 C215 H215 118.6 . . ?
C211 C216 C5 123.6(4) . . ?
C215 C216 C5 118.7(4) . . ?
C215 C216 C211 117.5(4) . . ?
C1 N1 C3 110.5(4) . . ?
C1 N1 C211 115.4(4) . . ?
C3 N1 C211 133.1(4) . . ?
C2 N2 C3 111.2(4) . . ?
C2 N2 C201 118.1(4) . . ?
C3 N2 C201 129.8(4) . . ?

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 C3 N1 C1 171.0(4) . . . . ?
B1 C3 N1 C211 -20.9(7) . . . . ?
B1 C3 N2 C2 -171.8(4) . . . . ?
B1 C3 N2 C201 19.2(7) . . . . ?
B1 C13 C14 C15 -129.0(5) . . . . ?
B1 C101 C102 C103 -177.6(4) . . . . ?
B1 C101 C102 F102 6.1(6) . . . . ?
B1 C101 C106 C105 177.2(4) . . . . ?
B1 C101 C106 F106 -5.5(7) . . . . ?
B1 C111 C112 C113 172.1(4) . . . . ?
B1 C111 C112 F112 -10.6(7) . . . . ?
B1 C111 C116 C115 -172.9(4) . . . . ?
B1 C111 C116 F116 7.8(6) . . . . ?
C1 C2 N2 C3 -1.1(5) . . . . ?
C1 C2 N2 C201 169.3(4) . . . . ?
C2 C1 N1 C3 2.3(5) . . . . ?
C2 C1 N1 C211 -168.1(4) . . . . ?
C3 B1 C13 C10 -79.3(4) . . . . ?
C3 B1 C13 C14 152.3(3) . . . . ?
C3 B1 C101 C102 -79.9(5) . . . . ?
C3 B1 C101 C106 102.9(5) . . . . ?
C3 B1 C111 C112 23.5(6) . . . . ?
C3 B1 C111 C116 -166.6(4) . . . . ?
C4 C212 C213 C214 -172.9(4) . . . . ?
C6 C214 C215 C216 -174.6(4) . . . . ?
C7 C202 C203 C204 175.5(4) . . . . ?
C9 C204 C205 C206 -178.2(4) . . . . ?
C10 C13 C14 C15 98.6(5) . . . . ?
C11 C10 C13 B1 153.4(4) . . . . ?
C11 C10 C13 C14 -76.6(4) . . . . ?
C12 C10 C13 B1 -85.2(5) . . . . ?
C12 C10 C13 C14 44.9(5) . . . . ?
C13 B1 C3 N1 21.8(6) . . . . ?
C13 B1 C3 N2 -165.6(4) . . . . ?
C13 B1 C101 C102 43.2(5) . . . . ?
C13 B1 C101 C106 -134.0(5) . . . . ?
C13 B1 C111 C112 -98.8(5) . . . . ?
C13 B1 C111 C116 71.1(5) . . . . ?
C13 C14 C15 C16 -3.6(8) . . . . ?
C13 C14 C15 C17 176.7(4) . . . . ?
C101 B1 C3 N1 144.1(4) . . . . ?
C101 B1 C3 N2 -43.3(6) . . . . ?
C101 B1 C13 C10 161.6(3) . . . . ?
C101 B1 C13 C14 33.2(4) . . . . ?
C101 B1 C111 C112 138.1(4) . . . . ?
C101 B1 C111 C116 -52.0(6) . . . . ?
C101 C102 C103 C104 0.3(8) . . . . ?
C101 C102 C103 F103 -179.2(4) . . . . ?
C102 C101 C106 C105 -0.2(7) . . . . ?
C102 C101 C106 F106 177.0(4) . . . . ?
C102 C103 C104 C105 -0.6(8) . . . . ?
C102 C103 C104 F104 -178.9(4) . . . . ?
C103 C104 C105 C106 0.5(7) . . . . ?
C103 C104 C105 F105 -178.0(4) . . . . ?
C104 C105 C106 C101 -0.1(8) . . . . ?
C104 C105 C106 F106 -177.5(4) . . . . ?
C106 C101 C102 C103 0.1(7) . . . . ?
C106 C101 C102 F102 -176.3(4) . . . . ?
C111 B1 C3 N1 -98.4(5) . . . . ?
C111 B1 C3 N2 74.1(5) . . . . ?
C111 B1 C13 C10 39.3(5) . . . . ?
C111 B1 C13 C14 -89.1(4) . . . . ?
C111 B1 C101 C102 165.1(4) . . . . ?
C111 B1 C101 C106 -12.1(7) . . . . ?
C111 C112 C113 C114 -0.5(8) . . . . ?
C111 C112 C113 F113 178.3(4) . . . . ?
C112 C111 C116 C115 -1.6(7) . . . . ?
C112 C111 C116 F116 179.0(4) . . . . ?
C112 C113 C114 C115 -0.1(7) . . . . ?
C112 C113 C114 F114 179.6(4) . . . . ?
C113 C114 C115 C116 -0.2(7) . . . . ?
C113 C114 C115 F115 -179.8(4) . . . . ?
C114 C115 C116 C111 1.2(7) . . . . ?
C114 C115 C116 F116 -179.4(4) . . . . ?
C116 C111 C112 C113 1.2(7) . . . . ?
C116 C111 C112 F112 178.6(4) . . . . ?
C201 C202 C203 C204 -2.6(7) . . . . ?
C202 C201 C206 C8 174.0(4) . . . . ?
C202 C201 C206 C205 -3.8(7) . . . . ?
C202 C201 N2 C2 -82.3(5) . . . . ?
C202 C201 N2 C3 86.1(5) . . . . ?
C202 C203 C204 C9 179.4(4) . . . . ?
C202 C203 C204 C205 -0.6(7) . . . . ?
C203 C204 C205 C206 1.8(7) . . . . ?
C204 C205 C206 C8 -177.6(4) . . . . ?
C204 C205 C206 C201 0.3(7) . . . . ?
C206 C201 C202 C7 -173.2(4) . . . . ?
C206 C201 C202 C203 4.9(7) . . . . ?
C206 C201 N2 C2 91.3(5) . . . . ?
C206 C201 N2 C3 -100.3(6) . . . . ?
C211 C212 C213 C214 2.8(7) . . . . ?
C212 C211 C216 C5 -171.9(4) . . . . ?
C212 C211 C216 C215 3.9(7) . . . . ?
C212 C211 N1 C1 85.3(5) . . . . ?
C212 C211 N1 C3 -82.4(6) . . . . ?
C212 C213 C214 C6 174.3(4) . . . . ?
C212 C213 C214 C215 -1.2(7) . . . . ?
C213 C214 C215 C216 1.0(7) . . . . ?
C214 C215 C216 C5 173.8(4) . . . . ?
C214 C215 C216 C211 -2.2(7) . . . . ?
C216 C211 C212 C4 171.4(4) . . . . ?
C216 C211 C212 C213 -4.2(7) . . . . ?
C216 C211 N1 C1 -80.4(5) . . . . ?
C216 C211 N1 C3 111.9(5) . . . . ?
F102 C102 C103 C104 176.9(4) . . . . ?
F102 C102 C103 F103 -2.7(7) . . . . ?
F103 C103 C104 C105 178.9(4) . . . . ?
F103 C103 C104 F104 0.6(7) . . . . ?
F104 C104 C105 C106 178.8(4) . . . . ?
F104 C104 C105 F105 0.3(7) . . . . ?
F105 C105 C106 C101 178.4(4) . . . . ?
F105 C105 C106 F106 1.0(6) . . . . ?
F112 C112 C113 C114 -178.0(4) . . . . ?
F112 C112 C113 F113 0.8(6) . . . . ?
F113 C113 C114 C115 -178.8(4) . . . . ?
F113 C113 C114 F114 0.8(7) . . . . ?
F114 C114 C115 C116 -179.9(4) . . . . ?
F114 C114 C115 F115 0.5(7) . . . . ?
F115 C115 C116 C111 -179.2(4) . . . . ?
F115 C115 C116 F116 0.2(6) . . . . ?
N1 C1 C2 N2 -0.7(5) . . . . ?
N1 C3 N2 C2 2.4(4) . . . . ?
N1 C3 N2 C201 -166.6(4) . . . . ?
N1 C211 C212 C4 6.0(6) . . . . ?
N1 C211 C212 C213 -169.7(4) . . . . ?
N1 C211 C216 C5 -6.9(7) . . . . ?
N1 C211 C216 C215 168.9(4) . . . . ?
N2 C3 N1 C1 -2.8(4) . . . . ?
N2 C3 N1 C211 165.3(4) . . . . ?
N2 C201 C202 C7 0.3(6) . . . . ?
N2 C201 C202 C203 178.3(4) . . . . ?
N2 C201 C206 C8 0.8(7) . . . . ?
N2 C201 C206 C205 -177.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
