# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_191030_wsn_lgm_4fbcn_0m
_database_code_depnum_ccdc_archive 'CCDC 2013632'
loop_
_audit_author_name
_audit_author_address
'Guanming Liao'
;BIT
China
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yinxd18@bit.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H12 B F9 N2'
_chemical_formula_sum            'C29 H12 B F9 N2'
_chemical_formula_weight         570.22
_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                   6.8971(3)
_cell_length_b                   17.6628(7)
_cell_length_c                   20.2921(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.795(2)
_cell_angle_gamma                90
_cell_volume                     2470.81(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0887 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.8517. 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    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3926
_reflns_number_total             5681
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.248
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.122
_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)+(0.0544P)²+0.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F8-F9 \\sim F9-F7
 with sigma of 0.04
 C29-F8 \\sim C29-F9 \\sim C29-F7 \\sim C29-C24
 with sigma of 0.02
 F9-F8 \\sim F9-F7 \\sim F8-F7 \\sim F8A-F7A \\sim F8A-F9A \\sim F7A-F9A
 with sigma of 0.04
 C29-F9 \\sim C29-C24 \\sim C29-F8 \\sim C29-F7 \\sim C29-F8A \\sim C29-F7A
\\sim C29-F9A
 with sigma of 0.02
 F8A-F7A \\sim F9A-F7A
 with sigma of 0.04
 C29-F8A \\sim C29-F7 \\sim C29-F9A \\sim C29-F8 \\sim C29-F9 \\sim C29-F7A
\\sim C29-C24
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F9, F8, F7, C29, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8A, F7A, F9A, C29, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(1)
 Sof(F9)=Sof(F8)=Sof(F7)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C11(H11), C14(H14), C12(H12), C25(H25), C2(H2), C5(H5),
 C13(H13), C23(H23), C4(H4), C3(H3)
;
_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
F1 F 0.21632(16) 0.84980(6) 0.52344(6) 0.0452(3) Uani 1 1 d . . . . .
F4 F 0.87414(17) 0.74076(7) 0.46931(5) 0.0456(3) Uani 1 1 d . . . . .
F2 F 0.09219(15) 0.93040(7) 0.45574(6) 0.0517(3) Uani 1 1 d . . . . .
F5 F 1.00581(16) 0.78097(7) 0.38274(6) 0.0557(4) Uani 1 1 d . . . . .
F3 F 0.31018(18) 0.96452(7) 0.52561(6) 0.0557(4) Uani 1 1 d . . . . .
F6 F 0.77942(19) 0.69894(7) 0.37541(7) 0.0597(4) Uani 1 1 d . . . . .
F9 F 0.5889(4) 0.94272(14) 0.22439(9) 0.0577(8) Uani 0.700(5) 1 d D U P A 1
C17 C 0.4354(2) 0.70569(9) 0.51829(8) 0.0226(3) Uani 1 1 d . . . . .
C10 C 0.2977(2) 0.55493(9) 0.52829(8) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.4093(2) 0.67076(9) 0.58175(8) 0.0226(3) Uani 1 1 d . . . . .
C21 C 0.5453(2) 0.83198(9) 0.44887(8) 0.0229(3) Uani 1 1 d . . . . .
C9 C 0.3446(2) 0.59739(9) 0.58547(8) 0.0237(3) Uani 1 1 d . . . . .
H9 H 0.331186 0.574702 0.627530 0.028 Uiso 1 1 calc R . . . .
C26 C 0.6884(2) 0.82349(9) 0.40154(8) 0.0250(4) Uani 1 1 d . . . . .
C16 C 0.3776(2) 0.66555(9) 0.46272(8) 0.0241(3) Uani 1 1 d . . . . .
H16 H 0.385192 0.689377 0.420911 0.029 Uiso 1 1 calc R . . . .
C15 C 0.3076(2) 0.59046(9) 0.46548(8) 0.0235(3) Uani 1 1 d . . . . .
C6 C 0.6114(2) 0.77290(9) 0.63877(8) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.4114(2) 0.89056(9) 0.43667(8) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.2403(2) 0.47808(9) 0.53124(8) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.235493 0.453212 0.572664 0.032 Uiso 1 1 calc R . . . .
C7 C 0.4512(2) 0.71687(9) 0.64085(8) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.6422(2) 0.81106(9) 0.57867(8) 0.0249(4) Uani 1 1 d . . . . .
C14 C 0.2557(2) 0.54881(10) 0.40820(8) 0.0286(4) Uani 1 1 d . . . . .
H14 H 0.260969 0.572129 0.366104 0.034 Uiso 1 1 calc R . . . .
N1 N 0.0364(3) 0.63111(11) 0.71232(9) 0.0552(5) Uani 1 1 d . . . . .
C12 C 0.1918(2) 0.43962(9) 0.47480(9) 0.0294(4) Uani 1 1 d . . . . .
H12 H 0.153385 0.388071 0.477336 0.035 Uiso 1 1 calc R . . . .
C18 C 0.3374(2) 0.71373(10) 0.69462(8) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.3587(3) 0.80286(11) 0.79528(8) 0.0505(5) Uani 1 1 d . . . . .
C25 C 0.6997(2) 0.87093(9) 0.34719(8) 0.0292(4) Uani 1 1 d . . . . .
H25 H 0.799603 0.864011 0.316578 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7847(2) 0.86751(10) 0.57861(9) 0.0306(4) Uani 1 1 d . . . . .
H2 H 0.803885 0.895470 0.539357 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7287(3) 0.78843(10) 0.69399(9) 0.0315(4) Uani 1 1 d . . . . .
H5 H 0.710237 0.761367 0.733765 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1978(2) 0.47514(10) 0.41312(9) 0.0310(4) Uani 1 1 d . . . . .
H13 H 0.161398 0.447719 0.374403 0.037 Uiso 1 1 calc R . . . .
C28 C 0.8365(3) 0.76159(10) 0.40708(9) 0.0311(4) Uani 1 1 d . . . . .
C23 C 0.4196(3) 0.93756(10) 0.38228(8) 0.0295(4) Uani 1 1 d . . . . .
H23 H 0.325161 0.976181 0.375578 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1715(3) 0.66571(11) 0.70095(9) 0.0348(4) Uani 1 1 d . . . . .
C27 C 0.2581(2) 0.90808(10) 0.48504(9) 0.0294(4) Uani 1 1 d . . . . .
C4 C 0.8725(3) 0.84308(11) 0.69156(9) 0.0361(4) Uani 1 1 d . . . . .
H4 H 0.953553 0.852732 0.729332 0.043 Uiso 1 1 calc R . . . .
C24 C 0.5650(3) 0.92830(10) 0.33776(8) 0.0315(4) Uani 1 1 d D U . . .
C3 C 0.8979(3) 0.88357(11) 0.63415(9) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.993092 0.922371 0.632938 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3576(3) 0.76410(11) 0.75002(9) 0.0325(4) Uani 1 1 d . . . . .
F8 F 0.7469(6) 1.0175(2) 0.28138(15) 0.0950(18) Uani 0.700(5) 1 d D U P A 1
C29 C 0.5815(3) 0.98137(12) 0.28086(10) 0.0456(5) Uani 1 1 d D U . . .
F7 F 0.4387(8) 1.0265(3) 0.2729(2) 0.140(3) Uani 0.700(5) 1 d D U P A 1
B1 B 0.5357(3) 0.78297(10) 0.51486(9) 0.0237(4) Uani 1 1 d . . . . .
F8A F 0.720(2) 0.9765(8) 0.2470(8) 0.239(9) Uani 0.300(5) 1 d D U P A 2
F7A F 0.5997(15) 1.0530(3) 0.3061(3) 0.078(2) Uani 0.300(5) 1 d D U P A 2
F9A F 0.4192(14) 0.9927(6) 0.2503(5) 0.124(5) Uani 0.300(5) 1 d D U 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
F1 C27 1.328(2) . ?
F4 C28 1.333(2) . ?
F2 C27 1.332(2) . ?
F5 C28 1.327(2) . ?
F3 C27 1.335(2) . ?
F6 C28 1.333(2) . ?
F9 C29 1.336(3) . ?
C17 C8 1.444(2) . ?
C17 C16 1.380(2) . ?
C17 B1 1.533(2) . ?
C10 C9 1.411(2) . ?
C10 C15 1.424(2) . ?
C10 C11 1.416(2) . ?
C8 C9 1.374(2) . ?
C8 C7 1.471(2) . ?
C21 C26 1.407(2) . ?
C21 C22 1.404(2) . ?
C21 B1 1.598(2) . ?
C26 C25 1.389(2) . ?
C26 C28 1.498(2) . ?
C16 C15 1.413(2) . ?
C15 C14 1.412(2) . ?
C6 C7 1.485(2) . ?
C6 C1 1.415(2) . ?
C6 C5 1.389(2) . ?
C22 C23 1.384(2) . ?
C22 C27 1.498(2) . ?
C11 C12 1.364(2) . ?
C7 C18 1.365(2) . ?
C1 C2 1.400(2) . ?
C1 B1 1.550(3) . ?
C14 C13 1.366(2) . ?
N1 C19 1.143(2) . ?
C12 C13 1.402(2) . ?
C18 C19 1.434(2) . ?
C18 C20 1.437(2) . ?
N2 C20 1.145(2) . ?
C25 C24 1.384(2) . ?
C2 C3 1.380(3) . ?
C5 C4 1.386(3) . ?
C23 C24 1.380(2) . ?
C4 C3 1.383(3) . ?
C24 C29 1.494(2) . ?
F8 C29 1.307(3) . ?
C29 F7 1.274(4) . ?
C29 F8A 1.199(6) . ?
C29 F7A 1.369(6) . ?
C29 F9A 1.278(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
C8 C17 B1 119.33(14) . . ?
C16 C17 C8 117.92(14) . . ?
C16 C17 B1 122.64(14) . . ?
C9 C10 C15 119.05(14) . . ?
C9 C10 C11 122.16(15) . . ?
C11 C10 C15 118.79(15) . . ?
C17 C8 C7 117.63(14) . . ?
C9 C8 C17 120.12(15) . . ?
C9 C8 C7 122.24(14) . . ?
C26 C21 B1 124.25(14) . . ?
C22 C21 C26 115.46(14) . . ?
C22 C21 B1 120.20(14) . . ?
C8 C9 C10 121.53(15) . . ?
C21 C26 C28 121.19(14) . . ?
C25 C26 C21 122.39(15) . . ?
C25 C26 C28 116.41(14) . . ?
C17 C16 C15 122.69(15) . . ?
C16 C15 C10 118.36(14) . . ?
C14 C15 C10 119.27(15) . . ?
C14 C15 C16 122.31(15) . . ?
C1 C6 C7 118.30(15) . . ?
C5 C6 C7 121.59(15) . . ?
C5 C6 C1 120.11(15) . . ?
C21 C22 C27 120.73(14) . . ?
C23 C22 C21 122.68(15) . . ?
C23 C22 C27 116.49(15) . . ?
C12 C11 C10 120.24(16) . . ?
C8 C7 C6 118.24(14) . . ?
C18 C7 C8 121.74(15) . . ?
C18 C7 C6 119.79(15) . . ?
C6 C1 B1 119.15(14) . . ?
C2 C1 C6 117.68(16) . . ?
C2 C1 B1 122.78(15) . . ?
C13 C14 C15 120.22(16) . . ?
C11 C12 C13 120.88(15) . . ?
C7 C18 C19 125.19(16) . . ?
C7 C18 C20 123.78(16) . . ?
C19 C18 C20 110.76(14) . . ?
C24 C25 C26 119.82(15) . . ?
C3 C2 C1 121.65(17) . . ?
C4 C5 C6 120.54(17) . . ?
C14 C13 C12 120.57(16) . . ?
F4 C28 C26 112.63(14) . . ?
F5 C28 F4 106.02(15) . . ?
F5 C28 F6 106.53(14) . . ?
F5 C28 C26 112.94(14) . . ?
F6 C28 F4 105.88(14) . . ?
F6 C28 C26 112.31(15) . . ?
C24 C23 C22 119.97(16) . . ?
N1 C19 C18 172.69(19) . . ?
F1 C27 F2 106.99(14) . . ?
F1 C27 F3 106.02(14) . . ?
F1 C27 C22 113.26(14) . . ?
F2 C27 F3 105.37(14) . . ?
F2 C27 C22 112.52(14) . . ?
F3 C27 C22 112.11(14) . . ?
C3 C4 C5 120.00(17) . . ?
C25 C24 C29 119.93(16) . . ?
C23 C24 C25 119.64(16) . . ?
C23 C24 C29 120.40(16) . . ?
C2 C3 C4 119.88(16) . . ?
N2 C20 C18 174.52(19) . . ?
F9 C29 C24 110.37(18) . . ?
F8 C29 F9 101.5(2) . . ?
F8 C29 C24 112.8(2) . . ?
F7 C29 F9 105.1(3) . . ?
F7 C29 C24 114.4(2) . . ?
F7 C29 F8 111.5(3) . . ?
F8A C29 C24 118.7(4) . . ?
F8A C29 F7A 102.4(8) . . ?
F8A C29 F9A 115.9(9) . . ?
F7A C29 C24 107.4(3) . . ?
F9A C29 C24 112.7(5) . . ?
F9A C29 F7A 96.0(5) . . ?
C17 B1 C21 123.45(15) . . ?
C17 B1 C1 116.73(14) . . ?
C1 B1 C21 119.71(14) . . ?

_olex2_submission_original_sample_id 4FBCN_BIT
_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_4-fbcn
_database_code_depnum_ccdc_archive 'CCDC 2086880'
loop_
_audit_author_name
_audit_author_address
'Guanming Liao'
;BIT
China
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-07-13 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 H12 B F9 N2'
_chemical_formula_sum            'C29 H12 B F9 N2'
_chemical_formula_weight         570.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   7.0142(3)
_cell_length_b                   17.7383(6)
_cell_length_c                   20.3579(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.096(3)
_cell_angle_gamma                90
_cell_volume                     2532.47(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    299.99(13)
_cell_measurement_theta_max      74.3910
_cell_measurement_theta_min      4.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13805
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.287
_diffrn_reflns_theta_min         4.344
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  13.00   1.00    5.00    --    0.00 -82.00-150.00   39
  2  ω    -89.00 -37.00   1.00    5.00    --    0.00 -19.00-150.00   52
  3  ω    -38.00  34.00   1.00    5.00    --    0.00 -82.00  90.00   72
  4  ω     19.00  54.00   1.00   40.00    --  101.30 -38.00-120.00   35
  5  ω     22.00 101.00   1.00   40.00    --  101.30 -38.00   0.00   79
  6  ω     22.00 123.00   1.00   40.00    --  101.30 -38.00 120.00  101
  7  ω    137.00 168.00   1.00   40.00    --  101.30  57.00  30.00   31
  8  ω     75.00 123.00   1.00   40.00    --  101.30  57.00  30.00   48
  9  ω     15.00  40.00   1.00   40.00    --  101.30 -19.00  90.00   25
 10  ω     52.00 134.00   1.00   40.00    --  101.30 -19.00  90.00   82
 11  ω     59.00  86.00   1.00   40.00    --  101.30 -38.00-120.00   27
 12  ω    118.00 191.00   1.00   40.00    --  101.30  82.00-180.00   73
 13  ω     69.00 128.00   1.00   40.00    --  101.30  19.00   0.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1617692000
_diffrn_orient_matrix_UB_12      0.0549918000
_diffrn_orient_matrix_UB_13      0.0170702000
_diffrn_orient_matrix_UB_21      0.0988086000
_diffrn_orient_matrix_UB_22      0.0167965000
_diffrn_orient_matrix_UB_23      0.0666556000
_diffrn_orient_matrix_UB_31      0.1110746000
_diffrn_orient_matrix_UB_32      0.0650497000
_diffrn_orient_matrix_UB_33      -0.0315714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3066
_reflns_number_total             5124
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.100
_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)+(0.0682P)²+0.8994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.058) H5(0.056) H6(0.062) H9(0.066) H11(0.067) H7(0.067)
 H12(0.066) H8(0.071) H1(0.068) H4(0.071) H2(0.081) H3(0.084)
 Fixed X: H10(0.383803) H5(0.331533) H6(0.236444) H9(0.261189) H11(0.793711)
 H7(0.154686) H12(0.333666) H8(0.165094) H1(0.801679) H4(0.70269) H2(0.984478)
 H3(0.940022)
 Fixed Y: H10(0.310852) H5(0.425301) H6(0.545635) H9(0.426618) H11(0.135787)
 H7(0.609174) H12(0.025032) H8(0.549565) H1(0.108565) H4(0.239997) H2(0.082796)
 H3(0.150675)
 Fixed Z: H10(0.421889) H5(0.625463) H6(0.570303) H9(0.367367) H11(0.317434)
 H7(0.47633) H12(0.377944) H8(0.374952) H1(0.539472) H4(0.73155) H2(0.631746)
 H3(0.726993)
;
_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
F4 F 0.2215(3) 0.15005(11) 0.52450(10) 0.0908(7) Uani 1 1 d . . . . .
F1 F 0.8672(3) 0.26142(12) 0.46680(9) 0.0890(7) Uani 1 1 d . . . . .
F5 F 0.1017(3) 0.07064(15) 0.45804(11) 0.1025(8) Uani 1 1 d . . . . .
F3 F 0.9963(3) 0.22053(14) 0.38118(13) 0.1092(9) Uani 1 1 d . . . . .
F6 F 0.3103(4) 0.03674(14) 0.52563(12) 0.1149(9) Uani 1 1 d . . . . .
F2 F 0.7744(4) 0.30035(13) 0.37413(13) 0.1138(9) Uani 1 1 d . . . . .
C8 C 0.4080(4) 0.32985(14) 0.58085(11) 0.0448(6) Uani 1 1 d . . . . .
C17 C 0.4340(4) 0.29464(14) 0.51796(11) 0.0447(6) Uani 1 1 d . . . . .
C10 C 0.2977(4) 0.44474(15) 0.52745(12) 0.0454(6) Uani 1 1 d . . . . .
C21 C 0.5454(4) 0.16875(14) 0.44918(12) 0.0453(6) Uani 1 1 d . . . . .
C16 C 0.3767(4) 0.33442(15) 0.46258(12) 0.0483(6) Uani 1 1 d . . . . .
H10 H 0.383803 0.310852 0.421889 0.058 Uiso 1 1 calc R . . . .
C9 C 0.3443(4) 0.40289(15) 0.58448(12) 0.0468(6) Uani 1 1 d . . . . .
H5 H 0.331533 0.425301 0.625463 0.056 Uiso 1 1 calc R . . . .
C7 C 0.4491(4) 0.28432(15) 0.64000(12) 0.0463(6) Uani 1 1 d . . . . .
C22 C 0.6867(4) 0.17712(15) 0.40144(12) 0.0483(6) Uani 1 1 d . . . . .
C26 C 0.4155(4) 0.10979(14) 0.43798(13) 0.0477(6) Uani 1 1 d . . . . .
C15 C 0.3081(4) 0.40899(15) 0.46497(12) 0.0464(6) Uani 1 1 d . . . . .
C6 C 0.6084(4) 0.22906(15) 0.63769(12) 0.0485(6) Uani 1 1 d . . . . .
C1 C 0.6408(4) 0.19156(15) 0.57785(12) 0.0483(6) Uani 1 1 d . . . . .
C11 C 0.2409(4) 0.52108(15) 0.53000(14) 0.0513(7) Uani 1 1 d . . . . .
H6 H 0.236444 0.545635 0.570303 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3349(4) 0.28727(16) 0.69356(12) 0.0535(7) Uani 1 1 d . . . . .
C14 C 0.2565(4) 0.44975(16) 0.40830(13) 0.0554(7) Uani 1 1 d . . . . .
H9 H 0.261189 0.426618 0.367367 0.066 Uiso 1 1 calc R . . . .
C23 C 0.6978(4) 0.12905(16) 0.34780(13) 0.0562(7) Uani 1 1 d . . . . .
H11 H 0.793711 0.135787 0.317434 0.067 Uiso 1 1 calc R . . . .
C12 C 0.1926(4) 0.55902(16) 0.47395(15) 0.0560(7) Uani 1 1 d . . . . .
H7 H 0.154686 0.609174 0.476330 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4245(5) 0.06270(16) 0.38401(13) 0.0553(7) Uani 1 1 d . . . . .
H12 H 0.333666 0.025032 0.377944 0.066 Uiso 1 1 calc R . . . .
F9 F 0.5930(9) 0.0558(3) 0.22631(15) 0.0952(18) Uani 0.656(9) 1 d D U P A 1
C24 C 0.5676(5) 0.07135(16) 0.33916(13) 0.0577(7) Uani 1 1 d D U . . .
C13 C 0.1996(4) 0.52318(17) 0.41283(15) 0.0588(7) Uani 1 1 d . . . . .
H8 H 0.165094 0.549565 0.374952 0.071 Uiso 1 1 calc R . . . .
C27 C 0.8303(5) 0.23894(17) 0.40582(14) 0.0594(8) Uani 1 1 d . . . . .
C2 C 0.7816(4) 0.13581(16) 0.57775(14) 0.0569(7) Uani 1 1 d . . . . .
H1 H 0.801679 0.108565 0.539472 0.068 Uiso 1 1 calc R . . . .
C28 C 0.2633(4) 0.09294(17) 0.48610(15) 0.0576(7) Uani 1 1 d . . . . .
C5 C 0.7221(4) 0.21376(18) 0.69270(14) 0.0590(7) Uani 1 1 d . . . . .
H4 H 0.702690 0.239997 0.731550 0.071 Uiso 1 1 calc R . . . .
C20 C 0.3545(5) 0.23811(19) 0.74926(14) 0.0636(8) Uani 1 1 d . . . . .
C19 C 0.1706(5) 0.33468(18) 0.69927(14) 0.0643(8) Uani 1 1 d . . . . .
N2 N 0.3550(5) 0.2007(2) 0.79458(14) 0.0945(11) Uani 1 1 d . . . . .
N1 N 0.0367(5) 0.3682(2) 0.70987(16) 0.0983(11) Uani 1 1 d . . . . .
C3 C 0.8916(5) 0.1202(2) 0.63302(16) 0.0678(9) Uani 1 1 d . . . . .
H2 H 0.984478 0.082796 0.631746 0.081 Uiso 1 1 calc R . . . .
C4 C 0.8634(5) 0.1601(2) 0.69012(16) 0.0701(9) Uani 1 1 d . . . . .
H3 H 0.940022 0.150675 0.726993 0.084 Uiso 1 1 calc R . . . .
B1 B 0.5356(4) 0.21835(17) 0.51468(14) 0.0467(7) Uani 1 1 d . . . . .
C29 C 0.5849(6) 0.0180(2) 0.28353(17) 0.0781(10) Uani 1 1 d D U . . .
F8 F 0.7441(12) -0.0175(5) 0.2834(3) 0.155(4) Uani 0.656(9) 1 d D U P A 1
F7 F 0.4419(15) -0.0263(6) 0.2752(5) 0.187(5) Uani 0.656(9) 1 d D U P A 1
F8A F 0.743(2) 0.0173(9) 0.2549(9) 0.183(9) Uani 0.344(9) 1 d D U P A 2
F9A F 0.435(2) 0.0151(9) 0.2469(8) 0.164(8) Uani 0.344(9) 1 d D U P A 2
F7A F 0.588(2) -0.0535(4) 0.3086(5) 0.104(4) Uani 0.344(9) 1 d D U 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
F4 C28 1.316(3) . ?
F1 C27 1.325(3) . ?
F5 C28 1.320(4) . ?
F3 C27 1.318(4) . ?
F6 C28 1.319(4) . ?
F2 C27 1.322(4) . ?
C8 C17 1.439(3) . ?
C8 C9 1.373(4) . ?
C8 C7 1.474(4) . ?
C17 C16 1.383(4) . ?
C17 B1 1.531(4) . ?
C10 C9 1.411(4) . ?
C10 C15 1.424(3) . ?
C10 C11 1.413(4) . ?
C21 C22 1.409(3) . ?
C21 C26 1.403(4) . ?
C21 B1 1.600(4) . ?
C16 C15 1.409(4) . ?
C7 C6 1.487(4) . ?
C7 C18 1.366(3) . ?
C22 C23 1.389(4) . ?
C22 C27 1.490(4) . ?
C26 C25 1.383(4) . ?
C26 C28 1.493(4) . ?
C15 C14 1.403(4) . ?
C6 C1 1.410(4) . ?
C6 C5 1.389(4) . ?
C1 C2 1.397(4) . ?
C1 B1 1.545(4) . ?
C11 C12 1.362(4) . ?
C18 C20 1.435(4) . ?
C18 C19 1.433(4) . ?
C14 C13 1.366(4) . ?
C23 C24 1.381(4) . ?
C12 C13 1.399(4) . ?
C25 C24 1.378(4) . ?
F9 C29 1.346(5) . ?
C24 C29 1.482(4) . ?
C2 C3 1.380(4) . ?
C5 C4 1.376(4) . ?
C20 N2 1.136(4) . ?
C19 N1 1.135(4) . ?
C3 C4 1.378(5) . ?
C29 F8 1.283(6) . ?
C29 F7 1.283(6) . ?
C29 F8A 1.261(9) . ?
C29 F9A 1.277(10) . ?
C29 F7A 1.368(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
C17 C8 C7 117.6(2) . . ?
C9 C8 C17 120.3(2) . . ?
C9 C8 C7 122.1(2) . . ?
C8 C17 B1 119.3(2) . . ?
C16 C17 C8 117.6(2) . . ?
C16 C17 B1 122.9(2) . . ?
C9 C10 C15 119.1(2) . . ?
C9 C10 C11 122.3(2) . . ?
C11 C10 C15 118.6(2) . . ?
C22 C21 B1 124.0(2) . . ?
C26 C21 C22 115.4(2) . . ?
C26 C21 B1 120.5(2) . . ?
C17 C16 C15 123.0(2) . . ?
C8 C9 C10 121.5(2) . . ?
C8 C7 C6 118.1(2) . . ?
C18 C7 C8 121.5(2) . . ?
C18 C7 C6 120.2(2) . . ?
C21 C22 C27 121.3(2) . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 C27 116.8(2) . . ?
C21 C26 C28 120.9(2) . . ?
C25 C26 C21 122.7(2) . . ?
C25 C26 C28 116.4(2) . . ?
C16 C15 C10 118.2(2) . . ?
C14 C15 C10 119.2(2) . . ?
C14 C15 C16 122.6(2) . . ?
C1 C6 C7 118.2(2) . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 C1 120.3(3) . . ?
C6 C1 B1 119.4(2) . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 B1 122.9(2) . . ?
C12 C11 C10 120.6(3) . . ?
C7 C18 C20 124.0(3) . . ?
C7 C18 C19 124.9(3) . . ?
C19 C18 C20 110.9(2) . . ?
C13 C14 C15 120.5(3) . . ?
C24 C23 C22 120.6(2) . . ?
C11 C12 C13 120.5(3) . . ?
C24 C25 C26 120.3(3) . . ?
C23 C24 C29 120.4(3) . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 C29 120.4(3) . . ?
C14 C13 C12 120.6(3) . . ?
F1 C27 C22 113.4(2) . . ?
F3 C27 F1 105.8(3) . . ?
F3 C27 F2 105.9(3) . . ?
F3 C27 C22 113.3(2) . . ?
F2 C27 F1 105.1(3) . . ?
F2 C27 C22 112.5(3) . . ?
C3 C2 C1 121.7(3) . . ?
F4 C28 F5 106.8(3) . . ?
F4 C28 F6 106.0(3) . . ?
F4 C28 C26 113.9(2) . . ?
F5 C28 C26 113.3(3) . . ?
F6 C28 F5 103.9(3) . . ?
F6 C28 C26 112.2(3) . . ?
C4 C5 C6 120.5(3) . . ?
N2 C20 C18 174.4(4) . . ?
N1 C19 C18 172.6(3) . . ?
C4 C3 C2 119.8(3) . . ?
C5 C4 C3 120.2(3) . . ?
C17 B1 C21 123.3(2) . . ?
C17 B1 C1 116.8(2) . . ?
C1 B1 C21 119.8(2) . . ?
F9 C29 C24 110.5(3) . . ?
F8 C29 F9 101.0(4) . . ?
F8 C29 C24 113.6(4) . . ?
F8 C29 F7 112.1(6) . . ?
F7 C29 F9 103.6(6) . . ?
F7 C29 C24 114.6(4) . . ?
F8A C29 C24 116.5(6) . . ?
F8A C29 F9A 116.6(10) . . ?
F8A C29 F7A 99.0(9) . . ?
F9A C29 C24 113.2(8) . . ?
F9A C29 F7A 100.7(8) . . ?
F7A C29 C24 107.9(4) . . ?

_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 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_191016_wsn_lgm_4fb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2010873'
loop_
_audit_author_name
_audit_author_address
'Guanming Liao'
;BIT
China
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yinxd18@bit.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H14 B F9'
_chemical_formula_sum            'C26 H14 B F9'
_chemical_formula_weight         508.18
_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'

_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                   17.458(8)
_cell_length_b                   8.246(3)
_cell_length_c                   30.523(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.837(14)
_cell_angle_gamma                90
_cell_volume                     4371(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6250
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0798 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.7534. 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    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.683
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3224
_reflns_number_total             5027
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.481
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.114
_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)+(0.0696P)²+4.1931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F8-F9 \\sim F8-F7 \\sim F9-F7 \\sim F8A-F7A \\sim F8A-F9A \\sim F7A-F9A
 with sigma of 0.04
 C26-F8 \\sim C26-F9 \\sim C26-F7 \\sim C26-C21 \\sim C26-F8A \\sim C26-F7A
\\sim C26-F9A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F8, F9, F7, C26, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, C26, F9, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8A, F7A, F9A, C26, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F7)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C14(H14), C2(H2), C11(H11), C22(H22), C5(H5), C12(H12),
 C13(H13), C3(H3), C4(H4), C16(H16)
;
_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
F8 F 0.3518(11) -0.0253(6) 0.5404(2) 0.168(6) Uani 0.446(8) 1 d D U P A 1
F1 F 0.43984(9) 0.70370(15) 0.43504(5) 0.0559(4) Uani 1 1 d . . . . .
F9 F 0.2920(3) 0.1827(11) 0.5577(2) 0.106(3) Uani 0.446(8) 1 d D U P A 1
F6 F 0.35122(10) -0.02274(17) 0.38084(5) 0.0630(4) Uani 1 1 d . . . . .
F7 F 0.4056(3) 0.1693(10) 0.57547(13) 0.0687(19) Uani 0.446(8) 1 d D U P A 1
F3 F 0.42296(12) 0.69480(17) 0.50248(5) 0.0762(5) Uani 1 1 d . . . . .
F2 F 0.32649(9) 0.70649(17) 0.45368(7) 0.0737(5) Uani 1 1 d . . . . .
F4 F 0.38551(12) 0.18517(17) 0.34622(4) 0.0803(6) Uani 1 1 d . . . . .
F5 F 0.46892(9) 0.0407(2) 0.38339(6) 0.0772(5) Uani 1 1 d . . . . .
C26 C 0.35414(17) 0.1241(3) 0.54098(8) 0.0550(7) Uani 1 1 d D U . . .
C10 C 0.24351(12) 0.6977(2) 0.28700(6) 0.0318(5) Uani 1 1 d . . . . .
C19 C 0.39131(12) 0.2061(2) 0.42340(7) 0.0348(5) Uani 1 1 d . . . . .
C9 C 0.32258(13) 0.7306(2) 0.28572(6) 0.0351(5) Uani 1 1 d . . . . .
H9 H 0.337609 0.804131 0.264217 0.042 Uiso 1 1 calc R . . . .
C20 C 0.37646(13) 0.1246(2) 0.46150(7) 0.0398(5) Uani 1 1 d . . . . .
H20 H 0.371082 0.009984 0.461233 0.048 Uiso 1 1 calc R . . . .
C17 C 0.35682(12) 0.5521(2) 0.34778(6) 0.0317(5) Uani 1 1 d . . . . .
C14 C 0.14177(13) 0.5557(3) 0.32133(7) 0.0389(5) Uani 1 1 d . . . . .
H14 H 0.126262 0.483697 0.343059 0.047 Uiso 1 1 calc R . . . .
C1 C 0.50537(13) 0.4853(3) 0.36870(7) 0.0362(5) Uani 1 1 d . . . . .
C8 C 0.37859(12) 0.6602(2) 0.31437(6) 0.0339(5) Uani 1 1 d . . . . .
C23 C 0.39188(12) 0.4574(2) 0.46141(6) 0.0334(5) Uani 1 1 d . . . . .
C2 C 0.56610(13) 0.3973(3) 0.39088(7) 0.0433(5) Uani 1 1 d . . . . .
H2 H 0.555448 0.323795 0.413451 0.052 Uiso 1 1 calc R . . . .
C21 C 0.36952(13) 0.2103(3) 0.49970(7) 0.0394(5) Uani 1 1 d D U . . .
C11 C 0.18539(14) 0.7687(3) 0.25722(7) 0.0409(5) Uani 1 1 d . . . . .
H11 H 0.199421 0.841370 0.235249 0.049 Uiso 1 1 calc R . . . .
C22 C 0.37675(13) 0.3778(3) 0.49980(7) 0.0377(5) Uani 1 1 d . . . . .
H22 H 0.371420 0.437786 0.525893 0.045 Uiso 1 1 calc R . . . .
C6 C 0.52269(13) 0.5945(3) 0.33544(7) 0.0383(5) Uani 1 1 d . . . . .
C25 C 0.39560(13) 0.6389(3) 0.46336(7) 0.0387(5) Uani 1 1 d . . . . .
C24 C 0.39888(14) 0.1036(3) 0.38345(7) 0.0424(5) Uani 1 1 d . . . . .
C5 C 0.59874(13) 0.6096(3) 0.32564(7) 0.0453(6) Uani 1 1 d . . . . .
H5 H 0.610468 0.682698 0.303215 0.054 Uiso 1 1 calc R . . . .
C12 C 0.10975(14) 0.7338(3) 0.25970(7) 0.0458(6) Uani 1 1 d . . . . .
H12 H 0.071643 0.783016 0.239540 0.055 Uiso 1 1 calc R . . . .
C13 C 0.08726(14) 0.6259(3) 0.29177(7) 0.0452(6) Uani 1 1 d . . . . .
H13 H 0.034299 0.601663 0.292916 0.054 Uiso 1 1 calc R . . . .
C7 C 0.46194(14) 0.7024(3) 0.31187(8) 0.0488(6) Uani 1 1 d . . . . .
H7A H 0.470303 0.813727 0.323531 0.059 Uiso 1 1 calc R . . . .
H7B H 0.470925 0.705355 0.280377 0.059 Uiso 1 1 calc R . . . .
C3 C 0.64124(14) 0.4145(3) 0.38077(8) 0.0498(6) Uani 1 1 d . . . . .
H3 H 0.681541 0.353937 0.396357 0.060 Uiso 1 1 calc R . . . .
C4 C 0.65706(14) 0.5205(3) 0.34782(9) 0.0514(6) Uani 1 1 d . . . . .
H4 H 0.708357 0.532048 0.340454 0.062 Uiso 1 1 calc R . . . .
C16 C 0.27940(12) 0.5211(2) 0.34957(6) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.264718 0.450420 0.371841 0.038 Uiso 1 1 calc R . . . .
C18 C 0.40047(12) 0.3754(2) 0.42188(6) 0.0315(4) Uani 1 1 d . . . . .
C15 C 0.22122(12) 0.5897(2) 0.31979(6) 0.0324(4) Uani 1 1 d . . . . .
B1 B 0.42071(15) 0.4713(3) 0.37895(7) 0.0337(5) Uani 1 1 d . . . . .
F8A F 0.3062(3) 0.0021(7) 0.53208(19) 0.0774(16) Uani 0.554(8) 1 d D U P A 2
F7A F 0.4148(3) 0.0459(13) 0.5579(3) 0.129(3) Uani 0.554(8) 1 d D U P A 2
F9A F 0.3233(7) 0.2084(5) 0.5682(2) 0.170(4) Uani 0.554(8) 1 d D U 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
F8 C26 1.233(6) . ?
F1 C25 1.329(2) . ?
F9 C26 1.335(6) . ?
F6 C24 1.330(3) . ?
F7 C26 1.364(5) . ?
F3 C25 1.323(3) . ?
F2 C25 1.335(3) . ?
F4 C24 1.321(3) . ?
F5 C24 1.328(3) . ?
C26 C21 1.495(3) . ?
C26 F8A 1.320(5) . ?
C26 F7A 1.301(5) . ?
C26 F9A 1.247(6) . ?
C10 C9 1.411(3) . ?
C10 C11 1.418(3) . ?
C10 C15 1.423(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.500(3) . ?
C19 C18 1.406(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.372(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C17 C8 1.434(3) . ?
C17 C16 1.382(3) . ?
C17 B1 1.542(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(3) . ?
C14 C15 1.421(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.412(3) . ?
C1 B1 1.546(3) . ?
C8 C7 1.505(3) . ?
C23 C22 1.392(3) . ?
C23 C25 1.499(3) . ?
C23 C18 1.405(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C21 C22 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(3) . ?
C22 H22 0.9500 . ?
C6 C5 1.396(3) . ?
C6 C7 1.509(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(3) . ?
C13 H13 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.411(3) . ?
C18 B1 1.601(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
F8 C26 F9 109.9(7) . . ?
F8 C26 F7 107.7(6) . . ?
F8 C26 C21 118.1(4) . . ?
F9 C26 F7 95.9(4) . . ?
F9 C26 C21 111.8(3) . . ?
F7 C26 C21 111.1(3) . . ?
F8A C26 C21 110.7(3) . . ?
F7A C26 C21 111.2(3) . . ?
F7A C26 F8A 100.2(4) . . ?
F9A C26 C21 115.1(3) . . ?
F9A C26 F8A 104.7(5) . . ?
F9A C26 F7A 113.7(5) . . ?
C9 C10 C11 122.78(18) . . ?
C9 C10 C15 118.53(18) . . ?
C11 C10 C15 118.7(2) . . ?
C20 C19 C24 116.56(18) . . ?
C20 C19 C18 122.59(19) . . ?
C18 C19 C24 120.84(18) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.47(18) . . ?
C8 C9 H9 118.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.98(19) . . ?
C21 C20 H20 120.0 . . ?
C8 C17 B1 118.67(19) . . ?
C16 C17 C8 118.30(18) . . ?
C16 C17 B1 123.00(18) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 B1 123.7(2) . . ?
C6 C1 B1 118.16(19) . . ?
C9 C8 C17 119.51(19) . . ?
C9 C8 C7 119.98(18) . . ?
C17 C8 C7 120.46(19) . . ?
C22 C23 C25 116.65(18) . . ?
C22 C23 C18 122.84(19) . . ?
C18 C23 C25 120.46(17) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C20 C21 C26 120.5(2) . . ?
C20 C21 C22 119.76(19) . . ?
C22 C21 C26 119.7(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 H22 120.2 . . ?
C1 C6 C7 121.79(19) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 118.9(2) . . ?
F1 C25 F2 105.10(18) . . ?
F1 C25 C23 113.68(18) . . ?
F3 C25 F1 105.47(19) . . ?
F3 C25 F2 106.82(19) . . ?
F3 C25 C23 113.20(17) . . ?
F2 C25 C23 111.94(19) . . ?
F6 C24 C19 112.55(19) . . ?
F4 C24 F6 107.02(19) . . ?
F4 C24 F5 106.3(2) . . ?
F4 C24 C19 112.94(17) . . ?
F5 C24 F6 105.33(18) . . ?
F5 C24 C19 112.22(19) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C7 C6 118.40(19) . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C6 C7 H7A 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C17 C16 H16 118.6 . . ?
C17 C16 C15 122.89(18) . . ?
C15 C16 H16 118.6 . . ?
C19 C18 B1 123.58(18) . . ?
C23 C18 C19 115.29(18) . . ?
C23 C18 B1 121.12(17) . . ?
C14 C15 C10 118.98(18) . . ?
C16 C15 C10 118.28(19) . . ?
C16 C15 C14 122.74(18) . . ?
C17 B1 C1 119.31(18) . . ?
C17 B1 C18 120.84(19) . . ?
C1 B1 C18 119.85(19) . . ?

_olex2_submission_original_sample_id 4FB_BIT
_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_4-FBCN
_database_code_depnum_ccdc_archive 'CCDC 2086881'
loop_
_audit_author_name
_audit_author_address
'Guanming Liao'
;BIT
China
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-07-13 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 H12 B F9 N2'
_chemical_formula_sum            'C29 H12 B F9 N2'
_chemical_formula_weight         570.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   7.1478(4)
_cell_length_b                   17.7447(10)
_cell_length_c                   20.4230(16)
_cell_angle_alpha                90
_cell_angle_beta                 83.00
_cell_angle_gamma                90
_cell_volume                     2571.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    400
_cell_measurement_theta_max      85.784
_cell_measurement_theta_min      4.985
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10115
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         85.784
_diffrn_reflns_theta_min         4.985
_diffrn_ambient_temperature      400
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3340
_reflns_number_total             4773
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+3.0199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.081) H10(0.083) H6(0.089) H7(0.098) H12(0.099) H1(0.102)
 H11(0.097) H9(0.096) H4(0.103) H8(0.102) H3(0.118) H2(0.118)
 Fixed X: H5(0.329622) H10(0.3848) H6(0.23468) H7(0.154686) H12(0.79716)
 H1(0.804964) H11(0.338962) H9(0.263722) H4(0.690055) H8(0.167608) H3(0.923625)
 H2(0.975745)
 Fixed Y: H5(0.072186) H10(0.19126) H6(-0.047134) H7(-0.107761) H12(0.364806)
 H1(0.390348) H11(0.474277) H9(0.075723) H4(0.254447) H8(-0.046665)
 H3(0.344478) H2(0.413709)
 Fixed Z: H5(1.123866) H10(0.922426) H6(1.068376) H7(0.975927) H12(0.814995)
 H1(1.038627) H11(0.882692) H9(0.867677) H4(1.228997) H8(0.875573) H3(1.222653)
 H2(1.127194)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.2272(4) 0.35060(14) 1.02573(13) 0.1534(12) Uani 1 1 d . . . A 4
F4 F 0.8619(10) 0.2399(5) 0.9643(3) 0.112(2) Uani 0.78(2) 1 d D . P B 1
F5A F 0.9875(8) 0.2756(5) 0.8773(4) 0.148(3) Uani 0.78(2) 1 d D . P B 1
C8 C 0.4064(4) 0.16873(16) 1.07975(13) 0.0628(7) Uani 1 1 d . . . . .
F3 F 0.1128(4) 0.42860(19) 0.96115(14) 0.1601(12) Uani 1 1 d . . . . .
C21 C 0.5462(4) 0.33071(15) 0.94947(13) 0.0637(7) Uani 1 1 d . . . . .
C17 C 0.4335(4) 0.20467(15) 1.01736(13) 0.0637(7) Uani 1 1 d . . . . .
C26 C 0.6861(4) 0.32226(16) 0.90112(14) 0.0706(8) Uani 1 1 d D . . . .
C7 C 0.4472(4) 0.21378(16) 1.13877(13) 0.0662(7) Uani 1 1 d . . . . .
C9 C 0.3436(4) 0.09621(16) 1.08309(14) 0.0671(8) Uani 1 1 d . . . . .
H5 H 0.329622 0.072186 1.123866 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3766(4) 0.16591(16) 0.96253(14) 0.0692(8) Uani 1 1 d . . . . .
H10 H 0.384800 0.191260 0.922426 0.083 Uiso 1 1 calc R U . . .
C10 C 0.2977(4) 0.05491(15) 1.02627(14) 0.0642(7) Uani 1 1 d . . . . .
F6 F 0.7626(12) 0.1988(3) 0.8758(5) 0.139(3) Uani 0.78(2) 1 d D . P B 1
C22 C 0.4192(4) 0.38924(16) 0.93906(14) 0.0691(8) Uani 1 1 d . . . . .
C1 C 0.6387(4) 0.30598(16) 1.07674(14) 0.0699(8) Uani 1 1 d . . . . .
C15 C 0.3085(4) 0.09137(16) 0.96485(13) 0.0659(7) Uani 1 1 d . . . . .
F2 F 0.3100(5) 0.46187(19) 1.02585(16) 0.1872(16) Uani 1 1 d . . . . .
C6 C 0.6037(4) 0.26818(17) 1.13629(14) 0.0689(8) Uani 1 1 d . . . . .
C18 C 0.3336(5) 0.21069(18) 1.19222(14) 0.0758(9) Uani 1 1 d . . . . .
C11 C 0.2406(4) -0.02096(17) 1.02872(16) 0.0741(8) Uani 1 1 d . . . . .
H6 H 0.234680 -0.047134 1.068376 0.089 Uiso 1 1 calc R U . . .
C12 C 0.1928(4) -0.05766(18) 0.97268(18) 0.0819(9) Uani 1 1 d . . . . .
H7 H 0.154686 -0.107761 0.975927 0.098 Uiso 1 1 calc R U . . .
C25 C 0.6971(5) 0.37109(18) 0.84818(15) 0.0825(10) Uani 1 1 d . . . . .
H12 H 0.797160 0.364806 0.814995 0.099 Uiso 1 1 calc R U . . .
C2 C 0.7784(5) 0.36118(19) 1.07645(17) 0.0847(10) Uani 1 1 d . . . . .
H1 H 0.804964 0.390348 1.038627 0.102 Uiso 1 1 calc R U . . .
C23 C 0.4295(5) 0.43728(18) 0.88591(15) 0.0807(9) Uani 1 1 d . . . . .
H11 H 0.338962 0.474277 0.882692 0.097 Uiso 1 1 calc R U . . .
C14 C 0.2574(5) 0.05107(19) 0.90807(16) 0.0802(9) Uani 1 1 d . . . . .
H9 H 0.263722 0.075723 0.867677 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7151(5) 0.2828(2) 1.19063(17) 0.0858(10) Uani 1 1 d . . . . .
H4 H 0.690055 0.254447 1.228997 0.103 Uiso 1 1 calc R U . . .
C19 C 0.1703(6) 0.1649(2) 1.19783(17) 0.0948(12) Uani 1 1 d . . . . .
C13 C 0.2007(5) -0.0215(2) 0.91240(18) 0.0854(10) Uani 1 1 d . . . . .
H8 H 0.167608 -0.046665 0.875573 0.102 Uiso 1 1 calc R U . . .
C28 C 0.8244(5) 0.2610(2) 0.90426(18) 0.0891(11) Uani 1 1 d D . . . .
C24 C 0.5708(5) 0.42870(18) 0.84061(15) 0.0835(10) Uani 1 1 d D . . . .
C27 C 0.2685(5) 0.4056(2) 0.98755(18) 0.0870(10) Uani 1 1 d . . . . .
N1 N 0.0378(6) 0.1316(2) 1.20775(19) 0.1452(17) Uani 1 1 d . . . . .
C4 C 0.8542(5) 0.3362(2) 1.1877(2) 0.0985(11) Uani 1 1 d . . . . .
H3 H 0.923625 0.344478 1.222653 0.118 Uiso 1 1 calc R U . . .
F9A F 0.6175(13) 0.4471(4) 0.7294(2) 0.163(3) Uani 0.693(11) 1 d D . P C 1
C3 C 0.8847(5) 0.3760(2) 1.1312(2) 0.0980(12) Uani 1 1 d . . . . .
H2 H 0.975745 0.413709 1.127194 0.118 Uiso 1 1 calc R U . . .
C20 C 0.3517(5) 0.2587(2) 1.24842(17) 0.0948(11) Uani 1 1 d . . . . .
F7 F 0.722(2) 0.5280(7) 0.7910(4) 0.298(7) Uani 0.693(11) 1 d D . P C 1
N2 N 0.3539(6) 0.2952(3) 1.29397(17) 0.1413(16) Uani 1 1 d . . . . .
C29 C 0.5872(7) 0.4830(3) 0.7857(2) 0.1141(14) Uani 1 1 d D U . . .
B1 B 0.5346(5) 0.28056(19) 1.01413(16) 0.0673(9) Uani 1 1 d . . . . .
F8 F 0.4316(14) 0.5163(8) 0.7704(5) 0.237(6) Uani 0.693(11) 1 d D . P C 1
F7A F 0.7643(12) 0.4946(6) 0.7669(6) 0.104(4) Uani 0.307(11) 1 d D U P C 2
F9 F 0.492(3) 0.4692(10) 0.7375(8) 0.154(6) Uani 0.307(11) 1 d D U P C 2
F8A F 0.555(3) 0.5514(5) 0.8088(7) 0.157(9) Uani 0.307(11) 1 d D . P C 2
F5 F 0.990(2) 0.2950(13) 0.902(2) 0.183(13) Uani 0.22(2) 1 d D . P B 2
F4A F 0.828(5) 0.214(2) 0.9547(13) 0.189(18) Uani 0.22(2) 1 d D . P B 2
F6A F 0.833(5) 0.218(2) 0.8517(12) 0.159(13) Uani 0.22(2) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C27 1.262(4) . ?
F4 C28 1.340(6) . ?
F5A C28 1.254(6) . ?
C8 C17 1.417(4) . ?
C8 C7 1.504(4) . ?
C8 C9 1.362(4) . ?
F3 C27 1.357(4) . ?
C21 C26 1.326(3) . ?
C21 C22 1.412(4) . ?
C21 B1 1.586(4) . ?
C17 C16 1.415(4) . ?
C17 B1 1.526(4) . ?
C26 C25 1.380(4) . ?
C26 C28 1.475(4) . ?
C7 C6 1.474(4) . ?
C7 C18 1.280(4) . ?
C9 C10 1.444(4) . ?
C16 C15 1.408(4) . ?
C10 C15 1.405(4) . ?
C10 C11 1.406(4) . ?
F6 C28 1.347(6) . ?
C22 C23 1.375(4) . ?
C22 C27 1.402(4) . ?
C1 C6 1.385(4) . ?
C1 C2 1.399(4) . ?
C1 B1 1.620(5) . ?
C15 C14 1.447(4) . ?
F2 C27 1.324(4) . ?
C6 C5 1.466(4) . ?
C18 C19 1.415(5) . ?
C18 C20 1.447(5) . ?
C11 C12 1.395(4) . ?
C12 C13 1.384(5) . ?
C25 C24 1.385(4) . ?
C2 C3 1.449(5) . ?
C23 C24 1.293(4) . ?
C14 C13 1.349(4) . ?
C5 C4 1.369(5) . ?
C19 N1 1.114(4) . ?
C28 F5 1.323(12) . ?
C28 F4A 1.327(13) . ?
C28 F6A 1.312(12) . ?
C24 C29 1.473(5) . ?
C4 C3 1.348(5) . ?
F9A C29 1.308(6) . ?
C20 N2 1.135(4) . ?
F7 C29 1.269(8) . ?
C29 F8 1.330(8) . ?
C29 F7A 1.294(9) . ?
C29 F9 1.285(10) . ?
C29 F8A 1.314(10) . ?

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
C17 C8 C7 117.6(2) . . ?
C9 C8 C17 118.6(3) . . ?
C9 C8 C7 123.8(2) . . ?
C26 C21 C22 114.3(3) . . ?
C26 C21 B1 121.0(3) . . ?
C22 C21 B1 124.7(2) . . ?
C8 C17 B1 116.6(3) . . ?
C16 C17 C8 118.2(3) . . ?
C16 C17 B1 125.1(3) . . ?
C21 C26 C25 118.6(3) . . ?
C21 C26 C28 120.0(3) . . ?
C25 C26 C28 121.4(3) . . ?
C6 C7 C8 122.7(2) . . ?
C18 C7 C8 119.7(3) . . ?
C18 C7 C6 117.2(3) . . ?
C8 C9 C10 123.0(3) . . ?
C15 C16 C17 124.1(3) . . ?
C15 C10 C9 119.4(3) . . ?
C15 C10 C11 117.2(3) . . ?
C11 C10 C9 123.4(3) . . ?
C23 C22 C21 126.9(3) . . ?
C23 C22 C27 113.1(3) . . ?
C27 C22 C21 119.9(3) . . ?
C6 C1 C2 113.3(3) . . ?
C6 C1 B1 120.5(3) . . ?
C2 C1 B1 126.0(3) . . ?
C16 C15 C14 123.9(3) . . ?
C10 C15 C16 116.3(3) . . ?
C10 C15 C14 119.8(3) . . ?
C1 C6 C7 113.7(3) . . ?
C1 C6 C5 121.5(3) . . ?
C5 C6 C7 124.8(3) . . ?
C7 C18 C19 121.7(3) . . ?
C7 C18 C20 122.8(3) . . ?
C19 C18 C20 115.2(3) . . ?
C12 C11 C10 121.1(3) . . ?
C13 C12 C11 121.7(3) . . ?
C26 C25 C24 125.1(3) . . ?
C1 C2 C3 124.4(3) . . ?
C24 C23 C22 117.0(3) . . ?
C13 C14 C15 121.5(3) . . ?
C4 C5 C6 123.2(3) . . ?
N1 C19 C18 173.7(4) . . ?
C14 C13 C12 118.7(3) . . ?
F4 C28 C26 117.1(4) . . ?
F4 C28 F6 106.1(5) . . ?
F5A C28 F4 100.4(5) . . ?
F5A C28 C26 114.9(4) . . ?
F5A C28 F6 108.4(5) . . ?
F6 C28 C26 109.2(4) . . ?
F5 C28 C26 105.3(11) . . ?
F5 C28 F4A 102.3(16) . . ?
F4A C28 C26 124.8(13) . . ?
F6A C28 C26 110.8(12) . . ?
F6A C28 F5 106.4(12) . . ?
F6A C28 F4A 105.6(15) . . ?
C25 C24 C29 125.1(3) . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 C29 116.8(3) . . ?
F1 C27 F3 109.7(3) . . ?
F1 C27 C22 112.2(3) . . ?
F1 C27 F2 105.7(4) . . ?
F3 C27 C22 112.2(3) . . ?
F2 C27 F3 105.2(3) . . ?
F2 C27 C22 111.4(3) . . ?
C3 C4 C5 116.2(4) . . ?
C4 C3 C2 121.3(3) . . ?
N2 C20 C18 175.5(4) . . ?
F9A C29 C24 109.9(4) . . ?
F9A C29 F7 109.6(7) . . ?
F9A C29 F8 93.6(7) . . ?
F7 C29 C24 109.7(5) . . ?
F7 C29 F8 114.1(8) . . ?
F8 C29 C24 118.6(5) . . ?
F7A C29 C24 108.3(6) . . ?
F9 C29 C24 117.3(7) . . ?
F9 C29 F7A 113.1(10) . . ?
F9 C29 F8A 111.4(11) . . ?
F8A C29 C24 109.6(6) . . ?
F8A C29 F7A 94.7(10) . . ?
C21 B1 C1 121.2(3) . . ?
C17 B1 C21 120.5(3) . . ?
C17 B1 C1 118.2(3) . . ?

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

data_mo_191113_wsn_lgm4fbo_0m
_database_code_depnum_ccdc_archive 'CCDC 2013631'
loop_
_audit_author_name
_audit_author_address
'Guanming Liao'
;BIT
China
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yinxd18@bit.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H12 B F9 O'
_chemical_formula_sum            'C26 H12 B F9 O'
_chemical_formula_weight         522.17
_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'
O O 0.0106 0.0060 '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'

_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                   8.2738(5)
_cell_length_b                   8.7041(6)
_cell_length_c                   15.6890(10)
_cell_angle_alpha                85.630(3)
_cell_angle_beta                 77.392(2)
_cell_angle_gamma                77.652(3)
_cell_volume                     1076.59(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0784 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.7747. 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    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14208
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2965
_reflns_number_total             4936
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.477
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.128
_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)+(0.0634P)²+0.3383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A \\sim F8-F7 \\sim F8-F9 \\sim F7-F9
 with sigma of 0.04
 C26-F7A \\sim C26-F8A \\sim C26-F9A \\sim C26-C21 \\sim C26-F8 \\sim C26-F7
\\sim C26-F9
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F7A, F8A, F9A, C26, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8, F7, F9, C26, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F8)=Sof(F7)=Sof(F9)=1-FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C9(H9), C22(H22), C14(H14), C5(H5), C2(H2), C13(H13),
 C4(H4), C11(H11), C3(H3), C12(H12)
;
_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
F1 F 0.48077(18) 0.1108(2) 0.79711(9) 0.0548(4) Uani 1 1 d . . . . .
F2 F 0.30295(19) 0.0896(2) 0.72077(9) 0.0591(5) Uani 1 1 d . . . . .
F3 F 0.3083(2) 0.3135(2) 0.76364(10) 0.0658(5) Uani 1 1 d . . . . .
F4 F 1.01688(19) 0.2910(3) 0.63349(10) 0.0743(6) Uani 1 1 d . . . . .
O1 O 1.0792(2) 0.1117(2) 0.92255(10) 0.0452(5) Uani 1 1 d . . . . .
F7A F 0.3928(13) 0.4085(10) 0.4163(7) 0.078(3) Uani 0.59(2) 1 d D U P A 1
F5 F 1.0502(2) 0.3146(3) 0.49588(11) 0.0801(6) Uani 1 1 d . . . . .
F6 F 1.0840(2) 0.0913(2) 0.55757(15) 0.0852(6) Uani 1 1 d . . . . .
F8A F 0.4295(8) 0.1625(9) 0.4065(5) 0.0593(15) Uani 0.59(2) 1 d D U P A 1
C18 C 0.7005(3) 0.2040(3) 0.65249(13) 0.0272(5) Uani 1 1 d . . . . .
C19 C 0.5314(3) 0.2047(3) 0.65091(13) 0.0297(5) Uani 1 1 d . . . . .
C20 C 0.4704(3) 0.2314(3) 0.57456(14) 0.0335(5) Uani 1 1 d . . . . .
H20 H 0.354644 0.232662 0.576147 0.040 Uiso 1 1 calc R . . . .
C23 C 0.8040(3) 0.2323(3) 0.57121(13) 0.0288(5) Uani 1 1 d . . . . .
C16 C 0.6430(3) 0.4447(3) 0.80206(14) 0.0309(5) Uani 1 1 d . . . . .
H16 H 0.582434 0.466178 0.756123 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7546(3) 0.3030(3) 0.80371(13) 0.0293(5) Uani 1 1 d . . . . .
C15 C 0.6143(3) 0.5595(3) 0.86530(13) 0.0311(5) Uani 1 1 d . . . . .
C10 C 0.7123(3) 0.5304(3) 0.93150(13) 0.0317(5) Uani 1 1 d . . . . .
C8 C 0.8522(3) 0.2758(3) 0.87113(13) 0.0290(5) Uani 1 1 d . . . . .
C9 C 0.8320(3) 0.3886(3) 0.93088(14) 0.0333(5) Uani 1 1 d . . . . .
H9 H 0.900843 0.370559 0.973249 0.040 Uiso 1 1 calc R . . . .
C22 C 0.7442(3) 0.2569(3) 0.49428(14) 0.0320(5) Uani 1 1 d . . . . .
H22 H 0.818210 0.274146 0.440544 0.038 Uiso 1 1 calc R . . . .
F9A F 0.6262(8) 0.2726(19) 0.3425(4) 0.094(3) Uani 0.59(2) 1 d D U P A 1
C6 C 0.9634(3) -0.0135(3) 0.82889(14) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.8728(3) 0.0060(3) 0.76071(14) 0.0326(5) Uani 1 1 d . . . . .
C24 C 0.4067(3) 0.1791(3) 0.73309(15) 0.0364(6) Uani 1 1 d . . . . .
C21 C 0.5769(3) 0.2564(3) 0.49612(14) 0.0332(5) Uani 1 1 d D U . . .
C14 C 0.4918(3) 0.7004(3) 0.86598(15) 0.0369(6) Uani 1 1 d . . . . .
H14 H 0.427530 0.721588 0.821562 0.044 Uiso 1 1 calc R . . . .
C7 C 0.9739(3) 0.1239(3) 0.87741(13) 0.0336(5) Uani 1 1 d . . . . .
C25 C 0.9867(3) 0.2346(3) 0.56483(15) 0.0386(6) Uani 1 1 d . . . . .
C5 C 1.0471(3) -0.1619(3) 0.85140(15) 0.0391(6) Uani 1 1 d . . . . .
H5 H 1.108799 -0.173478 0.896734 0.047 Uiso 1 1 calc R . . . .
C2 C 0.8724(3) -0.1295(3) 0.71744(16) 0.0380(6) Uani 1 1 d . . . . .
H2 H 0.814293 -0.119440 0.670720 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4651(3) 0.8062(3) 0.92979(15) 0.0423(6) Uani 1 1 d . . . . .
H13 H 0.380191 0.899056 0.930509 0.051 Uiso 1 1 calc R . . . .
C4 C 1.0415(3) -0.2926(3) 0.80872(17) 0.0445(6) Uani 1 1 d . . . . .
H4 H 1.097442 -0.393719 0.825547 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6826(3) 0.6453(3) 0.99536(15) 0.0406(6) Uani 1 1 d . . . . .
H11 H 0.747625 0.628825 1.039422 0.049 Uiso 1 1 calc R . . . .
C3 C 0.9545(3) -0.2771(3) 0.74114(16) 0.0419(6) Uani 1 1 d . . . . .
H3 H 0.951450 -0.367171 0.711420 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5623(4) 0.7788(3) 0.99457(16) 0.0450(7) Uani 1 1 d . . . . .
H12 H 0.543787 0.854185 1.038199 0.054 Uiso 1 1 calc R . . . .
C26 C 0.5100(3) 0.2813(3) 0.41400(15) 0.0445(6) Uani 1 1 d D U . . .
B1 B 0.7759(3) 0.1711(3) 0.73950(16) 0.0300(6) Uani 1 1 d . . . . .
F8 F 0.489(3) 0.1635(12) 0.3807(14) 0.117(6) Uani 0.41(2) 1 d D U P A 2
F7 F 0.3655(13) 0.3891(16) 0.4195(8) 0.057(3) Uani 0.41(2) 1 d D U P A 2
F9 F 0.6089(14) 0.363(3) 0.3541(9) 0.098(5) Uani 0.41(2) 1 d D U 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
F1 C24 1.326(2) . ?
F2 C24 1.327(3) . ?
F3 C24 1.331(3) . ?
F4 C25 1.309(3) . ?
O1 C7 1.221(2) . ?
F7A C26 1.303(7) . ?
F5 C25 1.313(3) . ?
F6 C25 1.330(3) . ?
F8A C26 1.369(6) . ?
C18 C19 1.403(3) . ?
C18 C23 1.409(3) . ?
C18 B1 1.603(3) . ?
C19 C20 1.384(3) . ?
C19 C24 1.500(3) . ?
C20 C21 1.381(3) . ?
C23 C22 1.387(3) . ?
C23 C25 1.497(3) . ?
C16 C17 1.376(3) . ?
C16 C15 1.409(3) . ?
C17 C8 1.442(3) . ?
C17 B1 1.541(3) . ?
C15 C10 1.428(3) . ?
C15 C14 1.414(3) . ?
C10 C9 1.407(3) . ?
C10 C11 1.415(3) . ?
C8 C9 1.368(3) . ?
C8 C7 1.492(3) . ?
C22 C21 1.380(3) . ?
F9A C26 1.304(6) . ?
C6 C1 1.415(3) . ?
C6 C7 1.493(3) . ?
C6 C5 1.389(3) . ?
C1 C2 1.405(3) . ?
C1 B1 1.539(4) . ?
C21 C26 1.494(3) . ?
C14 C13 1.362(3) . ?
C5 C4 1.376(4) . ?
C2 C3 1.384(3) . ?
C13 C12 1.405(3) . ?
C4 C3 1.389(3) . ?
C11 C12 1.360(4) . ?
C26 F8 1.246(9) . ?
C26 F7 1.343(9) . ?
C26 F9 1.368(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
C19 C18 C23 115.57(18) . . ?
C19 C18 B1 123.47(19) . . ?
C23 C18 B1 120.95(19) . . ?
C18 C19 C24 121.14(18) . . ?
C20 C19 C18 122.2(2) . . ?
C20 C19 C24 116.64(19) . . ?
C21 C20 C19 120.3(2) . . ?
C18 C23 C25 120.37(19) . . ?
C22 C23 C18 122.5(2) . . ?
C22 C23 C25 117.10(19) . . ?
C17 C16 C15 123.09(19) . . ?
C16 C17 C8 117.72(19) . . ?
C16 C17 B1 123.49(19) . . ?
C8 C17 B1 118.8(2) . . ?
C16 C15 C10 118.3(2) . . ?
C16 C15 C14 122.53(19) . . ?
C14 C15 C10 119.2(2) . . ?
C9 C10 C15 118.6(2) . . ?
C9 C10 C11 123.1(2) . . ?
C11 C10 C15 118.2(2) . . ?
C17 C8 C7 120.51(19) . . ?
C9 C8 C17 120.1(2) . . ?
C9 C8 C7 119.34(18) . . ?
C8 C9 C10 122.02(19) . . ?
C21 C22 C23 119.7(2) . . ?
C1 C6 C7 121.3(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 118.3(2) . . ?
C6 C1 B1 119.1(2) . . ?
C2 C1 C6 117.4(2) . . ?
C2 C1 B1 123.4(2) . . ?
F1 C24 F2 107.0(2) . . ?
F1 C24 F3 106.55(19) . . ?
F1 C24 C19 112.70(19) . . ?
F2 C24 F3 105.9(2) . . ?
F2 C24 C19 112.19(19) . . ?
F3 C24 C19 112.0(2) . . ?
C20 C21 C26 119.6(2) . . ?
C22 C21 C20 119.71(19) . . ?
C22 C21 C26 120.7(2) . . ?
C13 C14 C15 120.5(2) . . ?
O1 C7 C8 120.4(2) . . ?
O1 C7 C6 120.5(2) . . ?
C8 C7 C6 119.14(18) . . ?
F4 C25 F5 107.5(2) . . ?
F4 C25 F6 104.6(2) . . ?
F4 C25 C23 113.68(19) . . ?
F5 C25 F6 104.9(2) . . ?
F5 C25 C23 113.0(2) . . ?
F6 C25 C23 112.4(2) . . ?
C4 C5 C6 120.7(2) . . ?
C3 C2 C1 121.7(2) . . ?
C14 C13 C12 120.5(2) . . ?
C5 C4 C3 120.3(2) . . ?
C12 C11 C10 121.0(2) . . ?
C2 C3 C4 119.5(2) . . ?
C11 C12 C13 120.6(2) . . ?
F7A C26 F8A 104.2(6) . . ?
F7A C26 F9A 113.0(7) . . ?
F7A C26 C21 111.5(5) . . ?
F8A C26 C21 109.6(4) . . ?
F9A C26 F8A 103.1(5) . . ?
F9A C26 C21 114.4(4) . . ?
F8 C26 C21 117.7(7) . . ?
F8 C26 F7 106.7(9) . . ?
F8 C26 F9 110.6(7) . . ?
F7 C26 C21 114.2(6) . . ?
F7 C26 F9 96.6(8) . . ?
F9 C26 C21 109.0(5) . . ?
C17 B1 C18 121.3(2) . . ?
C1 B1 C18 120.5(2) . . ?
C1 B1 C17 118.25(19) . . ?

_olex2_submission_original_sample_id 4FBO_BIT
_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_tx3761
_database_code_depnum_ccdc_archive 'CCDC 2082134'
loop_
_audit_author_name
_audit_author_address
'Guanming Liao'
;BIT
China
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_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 H12 B F9 N2'
_chemical_formula_sum            'C29 H12 B F9 N2'
_chemical_formula_weight         570.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNB
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           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                   34.0175(5)
_cell_length_b                   10.25990(10)
_cell_length_c                   43.7874(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.4470(10)
_cell_angle_gamma                90
_cell_volume                     14923.3(3)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    16734
_cell_measurement_temperature    170.00(13)
_cell_measurement_theta_max      74.1260
_cell_measurement_theta_min      2.6480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            59715
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.514
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   9.00   0.50    1.50    --  -47.20  19.00 -60.00   62
  2  ω    -22.00  27.00   0.50    1.50    --  -47.20  19.00-120.00   98
  3  ω    -54.00 -29.00   0.50    5.00    --  -99.00 135.00 -88.00   50
  4  ω   -111.00 -71.00   0.50    5.00    --  -99.00 125.00-150.00   80
  5  ω   -111.00 -86.00   0.50    5.00    --  -99.00 125.00-180.00   50
  6  ω   -119.00 -59.00   0.50    5.00    --  -99.00 135.00 -88.00  120
  7  ω    -84.00 -59.00   0.50    1.50    --  -47.20 135.00  91.00   50
  8  ω    -68.00 -43.00   0.50    5.00    --  -99.00  61.00 120.00   50
  9  ω   -119.00 -91.00   0.50    5.00    --  -99.00 135.00  91.00   56
 10  ω   -165.00 -89.00   0.50    5.00    --  -99.00 -15.00   0.00  152
 11  ω   -119.00 -74.00   0.50    1.50    --  -47.20-125.00-120.00   90
 12  ω   -118.00 -93.00   0.50    1.50    --  -47.20-135.00-154.00   50
 13  ω     32.00 104.00   0.50    1.50    --   47.20  57.00 120.00  144
 14  ω     97.00 122.00   0.50    5.00    --  103.25 135.00  91.00   50
 15  ω     97.00 122.00   0.50    5.00    --  103.25 135.00 -88.00   50
 16  ω     92.00 169.00   0.50    5.00    --  103.25  30.00-150.00  154
 17  ω     49.00  81.00   0.50    5.00    --  103.25 -77.00   0.00   64
 18  ω     35.00  94.00   0.50    1.50    --   47.20-135.00  25.00  118
 19  ω     36.00  73.00   0.50    5.00    --  103.25 -61.00  60.00   74
 20  ω     38.00  75.00   0.50    5.00    --  103.25 -61.00-120.00   74
 21  ω     32.00  65.00   0.50    5.00    --  103.25 -61.00-150.00   66
 22  ω     32.00 105.00   0.50    5.00    --  103.25 -94.00-150.00  146
 23  ω     39.00  64.00   0.50    1.50    --   47.20-135.00-154.00   50
 24  ω     32.00 104.00   0.50    5.00    --  103.25-135.00-154.00  144
 25  ω   -104.00 -77.00   0.50    1.50    --  -47.20-135.00  25.00   54
 26  ω   -142.00-117.00   0.50    5.00    --  -99.00-135.00  25.00   50
 27  ω   -168.00 -86.00   0.50    5.00    --  -99.00 -45.00 -30.00  164
 28  ω   -165.00-122.00   0.50    5.00    --  -99.00 -30.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0364684000
_diffrn_orient_matrix_UB_12      -0.0788893000
_diffrn_orient_matrix_UB_13      -0.0175232000
_diffrn_orient_matrix_UB_21      0.0227098000
_diffrn_orient_matrix_UB_22      -0.1277497000
_diffrn_orient_matrix_UB_23      0.0105339000
_diffrn_orient_matrix_UB_31      -0.0174448000
_diffrn_orient_matrix_UB_32      -0.0013136000
_diffrn_orient_matrix_UB_33      0.0296782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10296
_reflns_number_total             14702
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.693
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         14702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.044
_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)+(0.0887P)²+21.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(F8C)=Sof(F9C)=Sof(F7C)=1-FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C23(H23), C25(H25), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
  C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C16A(H16A),
 C23A(H23A), C25A(H25A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C9B(H9B),
 C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C16B(H16B), C23B(H23B),
 C25B(H25B)
;
_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
F1 F 0.34890(6) 0.91480(18) 0.25371(6) 0.0719(6) Uani 1 1 d . . . . .
F2 F 0.33768(7) 0.7677(2) 0.28515(4) 0.0732(6) Uani 1 1 d . . . . .
F3 F 0.29152(5) 0.81989(19) 0.24599(5) 0.0630(5) Uani 1 1 d . . . . .
F4 F 0.28102(9) 0.3611(3) 0.21313(6) 0.1049(10) Uani 1 1 d . . . . .
F5 F 0.32453(9) 0.2784(2) 0.19330(8) 0.1112(10) Uani 1 1 d . . . . .
F6 F 0.28505(10) 0.4132(3) 0.16745(6) 0.1253(13) Uani 1 1 d . . . . .
F7 F 0.45781(8) 0.4893(2) 0.21612(9) 0.1144(11) Uani 1 1 d . . . . .
F8 F 0.43741(7) 0.6103(3) 0.17718(5) 0.1045(10) Uani 1 1 d . . . . .
F9 F 0.46297(5) 0.69449(17) 0.22088(4) 0.0546(5) Uani 1 1 d . . . . .
N1 N 0.46022(10) 1.1762(3) 0.35502(7) 0.0616(7) Uani 1 1 d . . . . .
N2 N 0.41677(12) 1.3823(3) 0.27405(7) 0.0746(9) Uani 1 1 d . . . . .
C1 C 0.42071(8) 0.9471(2) 0.22693(6) 0.0365(6) Uani 1 1 d . . . . .
C2 C 0.40816(9) 0.9557(3) 0.19435(7) 0.0423(6) Uani 1 1 d . . . . .
H2 H 0.394311 0.886172 0.183375 0.051 Uiso 1 1 calc R . . . .
C3 C 0.41584(10) 1.0651(3) 0.17808(7) 0.0471(7) Uani 1 1 d . . . . .
H3 H 0.407122 1.068813 0.156457 0.057 Uiso 1 1 calc R . . . .
C4 C 0.43658(9) 1.1691(3) 0.19418(7) 0.0437(7) Uani 1 1 d . . . . .
H4 H 0.442436 1.241904 0.183301 0.052 Uiso 1 1 calc R . . . .
C5 C 0.44859(9) 1.1649(3) 0.22637(7) 0.0396(6) Uani 1 1 d . . . . .
H5 H 0.462277 1.235491 0.237032 0.047 Uiso 1 1 calc R . . . .
C6 C 0.44044(8) 1.0563(2) 0.24309(6) 0.0356(6) Uani 1 1 d . . . . .
C7 C 0.45144(8) 1.0533(2) 0.27772(6) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.46173(8) 0.9266(2) 0.29350(6) 0.0347(6) Uani 1 1 d . . . . .
C9 C 0.48932(8) 0.9152(3) 0.32119(6) 0.0381(6) Uani 1 1 d . . . . .
H9 H 0.504517 0.987521 0.329297 0.046 Uiso 1 1 calc R . . . .
C10 C 0.49524(8) 0.7961(3) 0.33773(6) 0.0389(6) Uani 1 1 d . . . . .
C11 C 0.52279(10) 0.7838(3) 0.36646(7) 0.0510(7) Uani 1 1 d . . . . .
H11 H 0.539086 0.853955 0.374469 0.061 Uiso 1 1 calc R . . . .
C12 C 0.52581(11) 0.6695(4) 0.38269(8) 0.0607(9) Uani 1 1 d . . . . .
H12 H 0.543746 0.663107 0.401935 0.073 Uiso 1 1 calc R . . . .
C13 C 0.50216(11) 0.5613(4) 0.37072(8) 0.0593(9) Uani 1 1 d . . . . .
H13 H 0.504532 0.483921 0.382020 0.071 Uiso 1 1 calc R . . . .
C14 C 0.47573(10) 0.5697(3) 0.34256(7) 0.0502(7) Uani 1 1 d . . . . .
H14 H 0.460444 0.497285 0.334627 0.060 Uiso 1 1 calc R . . . .
C15 C 0.47133(9) 0.6866(3) 0.32536(6) 0.0397(6) Uani 1 1 d . . . . .
C16 C 0.44439(9) 0.6991(2) 0.29611(6) 0.0380(6) Uani 1 1 d . . . . .
H16 H 0.429264 0.627006 0.287769 0.046 Uiso 1 1 calc R . . . .
C17 C 0.43958(8) 0.8142(2) 0.27940(6) 0.0351(6) Uani 1 1 d . . . . .
C18 C 0.44798(9) 1.1625(3) 0.29478(7) 0.0414(6) Uani 1 1 d . . . . .
C19 C 0.45551(10) 1.1652(3) 0.32834(7) 0.0464(7) Uani 1 1 d . . . . .
C20 C 0.43124(11) 1.2840(3) 0.28171(7) 0.0522(8) Uani 1 1 d . . . . .
C21 C 0.38588(8) 0.7058(2) 0.23118(6) 0.0347(6) Uani 1 1 d . . . . .
C22 C 0.39805(9) 0.6031(2) 0.21438(6) 0.0361(6) Uani 1 1 d . . . . .
C23 C 0.37268(9) 0.5003(2) 0.20269(6) 0.0410(6) Uani 1 1 d . . . . .
H23 H 0.381703 0.433765 0.191510 0.049 Uiso 1 1 calc R . . . .
C24 C 0.33395(9) 0.4973(3) 0.20774(6) 0.0416(6) Uani 1 1 d . . . . .
C25 C 0.32073(9) 0.5966(3) 0.22433(6) 0.0413(6) Uani 1 1 d . . . . .
H25 H 0.294685 0.595158 0.227755 0.050 Uiso 1 1 calc R . . . .
C26 C 0.34648(8) 0.6987(3) 0.23587(6) 0.0383(6) Uani 1 1 d . . . . .
C27 C 0.43913(10) 0.5986(3) 0.20776(7) 0.0475(7) Uani 1 1 d . . . . .
C28 C 0.30600(11) 0.3894(3) 0.19508(8) 0.0542(8) Uani 1 1 d . . . . .
C29 C 0.33114(9) 0.8001(3) 0.25493(7) 0.0476(7) Uani 1 1 d . . . . .
B1 B 0.41479(9) 0.8229(3) 0.24563(7) 0.0355(6) Uani 1 1 d . . . . .
F1A F 0.26834(7) 0.68668(17) 0.32644(4) 0.0687(6) Uani 1 1 d . . . . .
F2A F 0.22805(6) 0.5267(2) 0.31355(5) 0.0685(6) Uani 1 1 d . . . . .
F3A F 0.25912(6) 0.60377(18) 0.28066(4) 0.0565(5) Uani 1 1 d . . . . .
F4A F 0.29663(9) 0.0940(3) 0.29000(9) 0.1279(13) Uani 1 1 d . . . . .
F5A F 0.35981(8) 0.0842(2) 0.30507(6) 0.0951(9) Uani 1 1 d . . . . .
F6A F 0.33315(12) 0.1871(2) 0.26551(6) 0.1202(12) Uani 1 1 d . . . . .
F7A F 0.39020(9) 0.3040(2) 0.40416(5) 0.0946(9) Uani 1 1 d . . . . .
F8A F 0.42109(6) 0.4428(3) 0.38404(5) 0.0955(9) Uani 1 1 d . . . . .
F9A F 0.37789(6) 0.50487(18) 0.40860(4) 0.0633(5) Uani 1 1 d . . . . .
N1A N 0.20348(10) 0.9613(3) 0.41802(9) 0.0783(10) Uani 1 1 d . . . . .
N2A N 0.27946(9) 1.1802(3) 0.37245(8) 0.0620(8) Uani 1 1 d . . . . .
C1A C 0.34363(8) 0.7531(2) 0.37255(6) 0.0347(6) Uani 1 1 d . . . . .
C2A C 0.37843(9) 0.7629(3) 0.36065(7) 0.0442(7) Uani 1 1 d . . . . .
H2A H 0.385457 0.694078 0.349074 0.053 Uiso 1 1 calc R . . . .
C3A C 0.40268(10) 0.8720(3) 0.36562(8) 0.0496(7) Uani 1 1 d . . . . .
H3A H 0.425784 0.875935 0.357530 0.059 Uiso 1 1 calc R . . . .
C4A C 0.39258(9) 0.9752(3) 0.38263(7) 0.0433(6) Uani 1 1 d . . . . .
H4A H 0.409480 1.047283 0.386717 0.052 Uiso 1 1 calc R . . . .
C5A C 0.35745(9) 0.9718(2) 0.39359(6) 0.0389(6) Uani 1 1 d . . . . .
H5A H 0.350332 1.042906 0.404402 0.047 Uiso 1 1 calc R . . . .
C6A C 0.33262(8) 0.8625(2) 0.38856(6) 0.0343(6) Uani 1 1 d . . . . .
C7A C 0.29517(8) 0.8562(2) 0.40065(6) 0.0354(6) Uani 1 1 d . . . . .
C8A C 0.28455(8) 0.7287(2) 0.41256(6) 0.0344(6) Uani 1 1 d . . . . .
C9A C 0.26744(9) 0.7185(3) 0.43812(6) 0.0411(6) Uani 1 1 d . . . . .
H9A H 0.263233 0.793491 0.448906 0.049 Uiso 1 1 calc R . . . .
C10A C 0.25603(9) 0.5958(3) 0.44841(7) 0.0428(6) Uani 1 1 d . . . . .
C11A C 0.23832(11) 0.5838(4) 0.47468(7) 0.0577(8) Uani 1 1 d . . . . .
H11A H 0.234383 0.657492 0.486021 0.069 Uiso 1 1 calc R . . . .
C12A C 0.22699(11) 0.4642(4) 0.48341(8) 0.0633(9) Uani 1 1 d . . . . .
H12A H 0.215842 0.456896 0.500948 0.076 Uiso 1 1 calc R . . . .
C13A C 0.23192(11) 0.3526(4) 0.46635(8) 0.0597(9) Uani 1 1 d . . . . .
H13A H 0.223481 0.272158 0.472308 0.072 Uiso 1 1 calc R . . . .
C14A C 0.24898(10) 0.3611(3) 0.44112(7) 0.0490(7) Uani 1 1 d . . . . .
H14A H 0.252200 0.286165 0.429976 0.059 Uiso 1 1 calc R . . . .
C15A C 0.26194(9) 0.4826(3) 0.43153(6) 0.0406(6) Uani 1 1 d . . . . .
C16A C 0.28043(8) 0.4952(3) 0.40579(6) 0.0380(6) Uani 1 1 d . . . . .
H16A H 0.284492 0.420742 0.394767 0.046 Uiso 1 1 calc R . . . .
C17A C 0.29271(8) 0.6140(2) 0.39633(6) 0.0342(5) Uani 1 1 d . . . . .
C18A C 0.27044(9) 0.9611(3) 0.39919(7) 0.0413(6) Uani 1 1 d . . . . .
C19A C 0.23316(11) 0.9588(3) 0.40980(9) 0.0550(8) Uani 1 1 d . . . . .
C20A C 0.27662(9) 1.0822(3) 0.38437(8) 0.0481(7) Uani 1 1 d . . . . .
C21A C 0.32427(8) 0.5026(2) 0.35055(6) 0.0333(5) Uani 1 1 d . . . . .
C22A C 0.35411(8) 0.4068(2) 0.35926(6) 0.0347(6) Uani 1 1 d . . . . .
C23A C 0.35594(9) 0.2972(3) 0.34094(6) 0.0392(6) Uani 1 1 d . . . . .
H23A H 0.376000 0.235382 0.347444 0.047 Uiso 1 1 calc R . . . .
C24A C 0.32840(9) 0.2794(3) 0.31338(6) 0.0416(6) Uani 1 1 d . . . . .
C25A C 0.29900(9) 0.3727(3) 0.30372(6) 0.0421(6) Uani 1 1 d . . . . .
H25A H 0.280402 0.362068 0.284927 0.051 Uiso 1 1 calc R . . . .
C26A C 0.29719(8) 0.4817(2) 0.32196(6) 0.0360(6) Uani 1 1 d . . . . .
C27A C 0.38515(9) 0.4152(3) 0.38894(6) 0.0406(6) Uani 1 1 d . . . . .
C28A C 0.32906(11) 0.1594(3) 0.29424(8) 0.0540(8) Uani 1 1 d . . . . .
C29A C 0.26342(9) 0.5748(3) 0.31054(6) 0.0408(6) Uani 1 1 d . . . . .
B1A B 0.31921(10) 0.6247(3) 0.37188(7) 0.0357(6) Uani 1 1 d . . . . .
F1B F 0.46949(7) -0.0453(3) 0.55904(7) 0.1087(10) Uani 1 1 d . . . . .
F2B F 0.50616(13) 0.1142(3) 0.57557(6) 0.1421(15) Uani 1 1 d . . . . .
F3B F 0.52210(7) -0.0097(2) 0.54334(6) 0.0860(7) Uani 1 1 d . . . . .
F4B F 0.53295(8) 0.3955(3) 0.48289(7) 0.1068(10) Uani 1 1 d . . . . .
F5B F 0.48006(9) 0.4905(2) 0.45998(6) 0.0941(8) Uani 1 1 d . . . . .
F6B F 0.49624(10) 0.3179(2) 0.44058(6) 0.1088(10) Uani 1 1 d . . . . .
F7B F 0.35259(14) 0.3452(4) 0.4762(2) 0.083(3) Uani 0.570(16) 1 d . . P A 1
F8B F 0.35084(14) 0.1572(8) 0.45762(15) 0.094(4) Uani 0.570(16) 1 d . . P A 1
F9B F 0.34526(13) 0.1870(9) 0.50375(13) 0.090(4) Uani 0.570(16) 1 d . . P A 1
N1B N 0.39051(12) -0.3486(3) 0.63289(7) 0.0700(9) Uani 1 1 d . . . . .
N2B N 0.40510(10) -0.5491(2) 0.55335(6) 0.0587(7) Uani 1 1 d . . . . .
C1B C 0.39258(8) -0.1149(3) 0.50932(6) 0.0371(6) Uani 1 1 d . . . . .
C2B C 0.39813(9) -0.1271(3) 0.47870(6) 0.0418(6) Uani 1 1 d . . . . .
H2B H 0.410238 -0.059180 0.470094 0.050 Uiso 1 1 calc R . . . .
C3B C 0.38621(10) -0.2367(3) 0.46089(7) 0.0467(7) Uani 1 1 d . . . . .
H3B H 0.391311 -0.243634 0.440927 0.056 Uiso 1 1 calc R . . . .
C4B C 0.36667(10) -0.3362(3) 0.47284(6) 0.0462(7) Uani 1 1 d . . . . .
H4B H 0.357132 -0.407886 0.460460 0.055 Uiso 1 1 calc R . . . .
C5B C 0.36128(9) -0.3291(3) 0.50331(6) 0.0410(6) Uani 1 1 d . . . . .
H5B H 0.348084 -0.396212 0.511283 0.049 Uiso 1 1 calc R . . . .
C6B C 0.37542(8) -0.2227(2) 0.52190(6) 0.0357(6) Uani 1 1 d . . . . .
C7B C 0.37436(8) -0.2194(2) 0.55556(6) 0.0359(6) Uani 1 1 d . . . . .
C8B C 0.36751(8) -0.0932(2) 0.56957(6) 0.0357(6) Uani 1 1 d . . . . .
C9B C 0.34640(9) -0.0842(3) 0.59307(6) 0.0387(6) Uani 1 1 d . . . . .
H9B H 0.335408 -0.159107 0.599821 0.046 Uiso 1 1 calc R . . . .
C10B C 0.34121(8) 0.0367(3) 0.60707(6) 0.0388(6) Uani 1 1 d . . . . .
C11B C 0.31901(9) 0.0484(3) 0.63088(6) 0.0446(7) Uani 1 1 d . . . . .
H11B H 0.307548 -0.025104 0.637819 0.053 Uiso 1 1 calc R . . . .
C12B C 0.31442(10) 0.1674(3) 0.64365(7) 0.0510(8) Uani 1 1 d . . . . .
H12B H 0.299483 0.174171 0.659035 0.061 Uiso 1 1 calc R . . . .
C13B C 0.33173(10) 0.2783(3) 0.63400(7) 0.0527(8) Uani 1 1 d . . . . .
H13B H 0.328330 0.358388 0.643046 0.063 Uiso 1 1 calc R . . . .
C14B C 0.35374(10) 0.2711(3) 0.61130(7) 0.0479(7) Uani 1 1 d . . . . .
H14B H 0.365288 0.346135 0.605135 0.058 Uiso 1 1 calc R . . . .
C15B C 0.35901(9) 0.1503(3) 0.59720(6) 0.0405(6) Uani 1 1 d . . . . .
C16B C 0.37992(9) 0.1383(3) 0.57276(7) 0.0410(6) Uani 1 1 d . . . . .
H16B H 0.391458 0.212473 0.566159 0.049 Uiso 1 1 calc R . . . .
C17B C 0.38391(8) 0.0220(2) 0.55838(6) 0.0359(6) Uani 1 1 d . . . . .
C18B C 0.38346(9) -0.3297(3) 0.57320(6) 0.0413(6) Uani 1 1 d . . . . .
C19B C 0.38687(11) -0.3348(3) 0.60654(7) 0.0500(8) Uani 1 1 d . . . . .
C20B C 0.39484(10) -0.4507(3) 0.56119(6) 0.0452(7) Uani 1 1 d . . . . .
C21B C 0.42604(9) 0.1255(3) 0.51612(6) 0.0388(6) Uani 1 1 d . . . . .
C22B C 0.40799(9) 0.2160(3) 0.49296(6) 0.0402(6) Uani 1 1 d . . . . .
C23B C 0.43039(10) 0.2994(3) 0.47836(7) 0.0473(7) Uani 1 1 d . . . . .
H23B H 0.417380 0.357277 0.463162 0.057 Uiso 1 1 calc R . . . .
C24B C 0.47181(10) 0.2964(3) 0.48637(7) 0.0496(7) Uani 1 1 d . . . . .
C25B C 0.49079(10) 0.2161(3) 0.51034(7) 0.0498(7) Uani 1 1 d . . . . .
H25B H 0.518689 0.217680 0.516757 0.060 Uiso 1 1 calc R . . . .
C26B C 0.46824(9) 0.1326(3) 0.52493(7) 0.0420(6) Uani 1 1 d . . . . .
C27B C 0.36329(10) 0.2251(3) 0.48257(7) 0.0467(7) Uani 1 1 d . . . . .
C28B C 0.49583(13) 0.3754(4) 0.46773(9) 0.0647(10) Uani 1 1 d . . . . .
C29B C 0.49104(10) 0.0486(3) 0.55036(7) 0.0473(7) Uani 1 1 d . . . . .
B1B B 0.40171(10) 0.0118(3) 0.52885(7) 0.0374(7) Uani 1 1 d . . . . .
F8C F 0.34835(18) 0.2744(13) 0.45463(19) 0.104(6) Uani 0.430(16) 1 d . . P A 2
F9C F 0.34354(16) 0.1100(6) 0.4812(3) 0.088(5) Uani 0.430(16) 1 d . . P A 2
F7C F 0.3445(2) 0.2941(12) 0.5004(2) 0.105(6) Uani 0.430(16) 1 d . . 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
F1 C29 1.329(3) . ?
F2 C29 1.336(4) . ?
F3 C29 1.336(4) . ?
F4 C28 1.312(4) . ?
F5 C28 1.312(4) . ?
F6 C28 1.288(4) . ?
F7 C27 1.302(4) . ?
F8 C27 1.333(4) . ?
F9 C27 1.325(3) . ?
N1 C19 1.150(4) . ?
N2 C20 1.141(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.414(4) . ?
C1 B1 1.551(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.482(4) . ?
C7 C8 1.478(4) . ?
C7 C18 1.366(4) . ?
C8 C9 1.369(4) . ?
C8 C17 1.441(4) . ?
C9 C10 1.412(4) . ?
C10 C11 1.403(4) . ?
C10 C15 1.424(4) . ?
C11 C12 1.364(5) . ?
C12 C13 1.404(5) . ?
C13 C14 1.363(5) . ?
C14 C15 1.407(4) . ?
C15 C16 1.411(4) . ?
C16 C17 1.380(4) . ?
C17 B1 1.539(4) . ?
C18 C19 1.436(4) . ?
C18 C20 1.437(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.401(4) . ?
C21 B1 1.595(4) . ?
C22 C23 1.389(4) . ?
C22 C27 1.488(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.382(4) . ?
C24 C28 1.486(4) . ?
C25 C26 1.389(4) . ?
C26 C29 1.496(4) . ?
F1A C29A 1.334(3) . ?
F2A C29A 1.333(4) . ?
F3A C29A 1.319(3) . ?
F4A C28A 1.270(4) . ?
F5A C28A 1.304(4) . ?
F6A C28A 1.326(4) . ?
F7A C27A 1.314(3) . ?
F8A C27A 1.317(4) . ?
F9A C27A 1.319(3) . ?
N1A C19A 1.143(4) . ?
N2A C20A 1.147(4) . ?
C1A C2A 1.396(4) . ?
C1A C6A 1.416(3) . ?
C1A B1A 1.554(4) . ?
C2A C3A 1.379(4) . ?
C3A C4A 1.380(4) . ?
C4A C5A 1.381(4) . ?
C5A C6A 1.392(4) . ?
C6A C7A 1.483(4) . ?
C7A C8A 1.481(3) . ?
C7A C18A 1.360(4) . ?
C8A C9A 1.372(4) . ?
C8A C17A 1.433(3) . ?
C9A C10A 1.419(4) . ?
C10A C11A 1.414(4) . ?
C10A C15A 1.414(4) . ?
C11A C12A 1.366(5) . ?
C12A C13A 1.396(5) . ?
C13A C14A 1.357(5) . ?
C14A C15A 1.415(4) . ?
C15A C16A 1.410(4) . ?
C16A C17A 1.380(4) . ?
C17A B1A 1.545(4) . ?
C18A C19A 1.442(4) . ?
C18A C20A 1.437(4) . ?
C21A C22A 1.406(4) . ?
C21A C26A 1.402(4) . ?
C21A B1A 1.594(4) . ?
C22A C23A 1.391(4) . ?
C22A C27A 1.490(4) . ?
C23A C24A 1.371(4) . ?
C24A C25A 1.383(4) . ?
C24A C28A 1.492(4) . ?
C25A C26A 1.384(4) . ?
C26A C29A 1.495(4) . ?
F1B C29B 1.315(4) . ?
F2B C29B 1.301(4) . ?
F3B C29B 1.307(4) . ?
F4B C28B 1.310(5) . ?
F5B C28B 1.312(4) . ?
F6B C28B 1.330(4) . ?
F7B C27B 1.298(5) . ?
F8B C27B 1.288(5) . ?
F9B C27B 1.278(5) . ?
N1B C19B 1.142(4) . ?
N2B C20B 1.145(4) . ?
C1B C2B 1.399(4) . ?
C1B C6B 1.417(4) . ?
C1B B1B 1.550(4) . ?
C2B C3B 1.378(4) . ?
C3B C4B 1.381(4) . ?
C4B C5B 1.387(4) . ?
C5B C6B 1.385(4) . ?
C6B C7B 1.482(4) . ?
C7B C8B 1.473(4) . ?
C7B C18B 1.367(4) . ?
C8B C9B 1.379(4) . ?
C8B C17B 1.437(3) . ?
C9B C10B 1.412(4) . ?
C10B C11B 1.418(4) . ?
C10B C15B 1.423(4) . ?
C11B C12B 1.365(4) . ?
C12B C13B 1.389(5) . ?
C13B C14B 1.369(4) . ?
C14B C15B 1.414(4) . ?
C15B C16B 1.412(4) . ?
C16B C17B 1.370(4) . ?
C17B B1B 1.545(4) . ?
C18B C19B 1.441(4) . ?
C18B C20B 1.434(4) . ?
C21B C22B 1.414(4) . ?
C21B C26B 1.406(4) . ?
C21B B1B 1.599(4) . ?
C22B C23B 1.389(4) . ?
C22B C27B 1.493(4) . ?
C23B C24B 1.377(5) . ?
C24B C25B 1.380(5) . ?
C24B C28B 1.509(4) . ?
C25B C26B 1.394(4) . ?
C26B C29B 1.488(4) . ?
C27B F8C 1.320(6) . ?
C27B F9C 1.354(6) . ?
C27B F7C 1.317(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
C2 C1 C6 117.8(2) . . ?
C2 C1 B1 122.9(2) . . ?
C6 C1 B1 119.2(2) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C4 119.6(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
C1 C6 C7 118.9(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 121.3(2) . . ?
C8 C7 C6 118.6(2) . . ?
C18 C7 C6 120.7(2) . . ?
C18 C7 C8 120.4(2) . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 C17 120.4(2) . . ?
C17 C8 C7 117.0(2) . . ?
C8 C9 C10 121.5(3) . . ?
C9 C10 C15 118.7(3) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 C15 119.1(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 120.8(3) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 120.7(3) . . ?
C14 C15 C10 118.9(3) . . ?
C14 C15 C16 122.5(3) . . ?
C16 C15 C10 118.7(2) . . ?
C17 C16 C15 122.6(3) . . ?
C8 C17 B1 119.5(2) . . ?
C16 C17 C8 117.8(2) . . ?
C16 C17 B1 122.5(2) . . ?
C7 C18 C19 123.9(3) . . ?
C7 C18 C20 124.6(3) . . ?
C19 C18 C20 111.0(2) . . ?
N1 C19 C18 175.0(3) . . ?
N2 C20 C18 173.2(4) . . ?
C22 C21 C26 116.1(2) . . ?
C22 C21 B1 123.3(2) . . ?
C26 C21 B1 120.6(2) . . ?
C21 C22 C27 121.6(2) . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 C27 116.1(2) . . ?
C24 C23 C22 119.7(3) . . ?
C23 C24 C28 120.8(3) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 C28 119.4(3) . . ?
C24 C25 C26 119.8(3) . . ?
C21 C26 C29 120.4(2) . . ?
C25 C26 C21 122.3(2) . . ?
C25 C26 C29 117.3(3) . . ?
F7 C27 F8 105.9(3) . . ?
F7 C27 F9 107.6(3) . . ?
F7 C27 C22 113.2(2) . . ?
F8 C27 C22 110.7(3) . . ?
F9 C27 F8 105.0(2) . . ?
F9 C27 C22 113.9(2) . . ?
F4 C28 F5 103.0(3) . . ?
F4 C28 C24 112.7(3) . . ?
F5 C28 C24 113.1(3) . . ?
F6 C28 F4 108.0(3) . . ?
F6 C28 F5 106.5(3) . . ?
F6 C28 C24 112.9(3) . . ?
F1 C29 F2 106.3(3) . . ?
F1 C29 F3 107.0(3) . . ?
F1 C29 C26 112.1(2) . . ?
F2 C29 C26 112.1(3) . . ?
F3 C29 F2 105.7(2) . . ?
F3 C29 C26 113.2(2) . . ?
C1 B1 C21 123.3(2) . . ?
C17 B1 C1 116.6(2) . . ?
C17 B1 C21 120.0(2) . . ?
C2A C1A C6A 117.6(2) . . ?
C2A C1A B1A 123.2(2) . . ?
C6A C1A B1A 118.9(2) . . ?
C3A C2A C1A 121.7(3) . . ?
C2A C3A C4A 119.9(3) . . ?
C3A C4A C5A 120.2(3) . . ?
C4A C5A C6A 120.4(2) . . ?
C1A C6A C7A 118.8(2) . . ?
C5A C6A C1A 120.0(2) . . ?
C5A C6A C7A 121.2(2) . . ?
C8A C7A C6A 117.3(2) . . ?
C18A C7A C6A 121.3(2) . . ?
C18A C7A C8A 121.4(2) . . ?
C9A C8A C7A 122.2(2) . . ?
C9A C8A C17A 120.2(2) . . ?
C17A C8A C7A 117.6(2) . . ?
C8A C9A C10A 121.3(3) . . ?
C11A C10A C9A 122.0(3) . . ?
C11A C10A C15A 119.1(3) . . ?
C15A C10A C9A 118.9(2) . . ?
C12A C11A C10A 120.1(3) . . ?
C11A C12A C13A 120.9(3) . . ?
C14A C13A C12A 120.3(3) . . ?
C13A C14A C15A 120.9(3) . . ?
C10A C15A C14A 118.7(3) . . ?
C16A C15A C10A 118.7(2) . . ?
C16A C15A C14A 122.6(3) . . ?
C17A C16A C15A 122.5(2) . . ?
C8A C17A B1A 119.3(2) . . ?
C16A C17A C8A 118.2(2) . . ?
C16A C17A B1A 122.0(2) . . ?
C7A C18A C19A 123.3(3) . . ?
C7A C18A C20A 123.8(3) . . ?
C20A C18A C19A 112.6(2) . . ?
N1A C19A C18A 177.7(4) . . ?
N2A C20A C18A 176.4(3) . . ?
C22A C21A B1A 123.6(2) . . ?
C26A C21A C22A 115.6(2) . . ?
C26A C21A B1A 120.7(2) . . ?
C21A C22A C27A 122.1(2) . . ?
C23A C22A C21A 121.9(2) . . ?
C23A C22A C27A 116.0(2) . . ?
C24A C23A C22A 120.5(3) . . ?
C23A C24A C25A 119.3(2) . . ?
C23A C24A C28A 120.9(3) . . ?
C25A C24A C28A 119.8(3) . . ?
C24A C25A C26A 120.1(3) . . ?
C21A C26A C29A 120.7(2) . . ?
C25A C26A C21A 122.5(2) . . ?
C25A C26A C29A 116.7(2) . . ?
F7A C27A F8A 104.2(3) . . ?
F7A C27A F9A 107.3(2) . . ?
F7A C27A C22A 112.5(2) . . ?
F8A C27A F9A 105.5(3) . . ?
F8A C27A C22A 112.3(2) . . ?
F9A C27A C22A 114.4(2) . . ?
F4A C28A F5A 110.1(3) . . ?
F4A C28A F6A 103.9(3) . . ?
F4A C28A C24A 113.6(3) . . ?
F5A C28A F6A 103.4(3) . . ?
F5A C28A C24A 113.1(3) . . ?
F6A C28A C24A 111.9(3) . . ?
F1A C29A C26A 112.0(2) . . ?
F2A C29A F1A 106.3(2) . . ?
F2A C29A C26A 112.0(2) . . ?
F3A C29A F1A 107.4(2) . . ?
F3A C29A F2A 105.8(2) . . ?
F3A C29A C26A 112.9(2) . . ?
C1A B1A C21A 123.5(2) . . ?
C17A B1A C1A 115.9(2) . . ?
C17A B1A C21A 120.2(2) . . ?
C2B C1B C6B 117.1(2) . . ?
C2B C1B B1B 123.5(2) . . ?
C6B C1B B1B 119.4(2) . . ?
C3B C2B C1B 122.1(3) . . ?
C2B C3B C4B 119.7(3) . . ?
C3B C4B C5B 120.0(3) . . ?
C6B C5B C4B 120.4(3) . . ?
C1B C6B C7B 118.0(2) . . ?
C5B C6B C1B 120.4(2) . . ?
C5B C6B C7B 121.5(2) . . ?
C8B C7B C6B 118.3(2) . . ?
C18B C7B C6B 119.4(2) . . ?
C18B C7B C8B 121.9(2) . . ?
C9B C8B C7B 121.6(2) . . ?
C9B C8B C17B 120.2(2) . . ?
C17B C8B C7B 118.2(2) . . ?
C8B C9B C10B 121.1(2) . . ?
C9B C10B C11B 122.0(3) . . ?
C9B C10B C15B 119.1(2) . . ?
C11B C10B C15B 118.9(3) . . ?
C12B C11B C10B 120.2(3) . . ?
C11B C12B C13B 121.0(3) . . ?
C14B C13B C12B 120.7(3) . . ?
C13B C14B C15B 120.3(3) . . ?
C14B C15B C10B 118.9(3) . . ?
C16B C15B C10B 118.4(2) . . ?
C16B C15B C14B 122.6(3) . . ?
C17B C16B C15B 122.7(2) . . ?
C8B C17B B1B 118.7(2) . . ?
C16B C17B C8B 118.4(2) . . ?
C16B C17B B1B 122.6(2) . . ?
C7B C18B C19B 124.2(3) . . ?
C7B C18B C20B 123.8(2) . . ?
C20B C18B C19B 111.8(2) . . ?
N1B C19B C18B 174.7(3) . . ?
N2B C20B C18B 176.0(3) . . ?
C22B C21B B1B 123.5(3) . . ?
C26B C21B C22B 115.0(2) . . ?
C26B C21B B1B 121.1(2) . . ?
C21B C22B C27B 121.1(2) . . ?
C23B C22B C21B 122.5(3) . . ?
C23B C22B C27B 116.4(3) . . ?
C24B C23B C22B 120.1(3) . . ?
C23B C24B C25B 119.4(3) . . ?
C23B C24B C28B 119.6(3) . . ?
C25B C24B C28B 120.8(3) . . ?
C24B C25B C26B 120.1(3) . . ?
C21B C26B C29B 120.8(2) . . ?
C25B C26B C21B 122.4(3) . . ?
C25B C26B C29B 116.7(3) . . ?
F7B C27B C22B 110.2(3) . . ?
F8B C27B F7B 107.8(5) . . ?
F8B C27B C22B 110.6(3) . . ?
F9B C27B F7B 106.8(5) . . ?
F9B C27B F8B 109.2(5) . . ?
F9B C27B C22B 112.1(3) . . ?
F8C C27B C22B 118.0(3) . . ?
F8C C27B F9C 101.9(6) . . ?
F9C C27B C22B 115.0(3) . . ?
F7C C27B C22B 116.5(4) . . ?
F7C C27B F8C 101.8(7) . . ?
F7C C27B F9C 101.2(6) . . ?
F4B C28B F5B 106.6(3) . . ?
F4B C28B F6B 109.2(3) . . ?
F4B C28B C24B 112.7(3) . . ?
F5B C28B F6B 104.5(3) . . ?
F5B C28B C24B 112.6(3) . . ?
F6B C28B C24B 110.9(3) . . ?
F1B C29B C26B 114.0(3) . . ?
F2B C29B F1B 106.1(3) . . ?
F2B C29B F3B 104.2(3) . . ?
F2B C29B C26B 112.4(3) . . ?
F3B C29B F1B 105.2(3) . . ?
F3B C29B C26B 114.0(2) . . ?
C1B B1B C21B 118.5(2) . . ?
C17B B1B C1B 116.8(2) . . ?
C17B B1B C21B 124.6(2) . . ?

_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 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# 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_201127_lgm4tbcn_0m
_database_code_depnum_ccdc_archive 'CCDC 2081903'
loop_
_audit_author_name
_audit_author_address
'Guanming Liao'
;BIT
China
;
_audit_update_record             
;
2021-05-05 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_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         'C38 H39 B N2'
_chemical_formula_sum            'C38 H39 B N2'
_chemical_formula_weight         534.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   8.8732(4)
_cell_length_b                   11.4960(6)
_cell_length_c                   16.2386(9)
_cell_angle_alpha                71.283(2)
_cell_angle_beta                 77.713(2)
_cell_angle_gamma                89.499(2)
_cell_volume                     1529.73(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3989
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0628 before and 0.0466 after correction. The Ratio of minimum to maximum transmission is 0.8200. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18561
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4321
_reflns_number_total             7019
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.039
_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)+(0.0711P)²+0.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1518
_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:
 C23(H23), C16(H16), C14(H14), C13(H13), C12(H12), C9(H9), C11(H11), C5(H5),
 C4(H4), C3(H3), C2(H2), C25(H25)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C)
;
_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
N1 N 0.9497(2) 0.29124(18) 0.95712(13) 0.0507(5) Uani 1 1 d . . . . .
N2 N 0.67516(19) 0.04293(16) 0.89969(12) 0.0423(4) Uani 1 1 d . . . . .
C38 C 0.5061(3) 0.9765(2) 0.35731(16) 0.0595(7) Uani 1 1 d . . . . .
H38A H 0.487156 1.026746 0.299524 0.089 Uiso 1 1 calc GR . . . .
H38B H 0.595894 0.928252 0.347817 0.089 Uiso 1 1 calc GR . . . .
H38C H 0.526395 1.030226 0.390474 0.089 Uiso 1 1 calc GR . . . .
C35 C 0.3650(2) 0.89006(16) 0.41022(12) 0.0299(4) Uani 1 1 d . . . . .
C24 C 0.39576(19) 0.80546(15) 0.49896(11) 0.0245(4) Uani 1 1 d . . . . .
C23 C 0.53160(19) 0.74631(16) 0.50146(11) 0.0256(4) Uani 1 1 d . . . . .
H23 H 0.606752 0.762084 0.447240 0.031 Uiso 1 1 calc R . . . .
C22 C 0.56505(19) 0.66464(15) 0.57900(11) 0.0226(4) Uani 1 1 d . . . . .
C21 C 0.45674(18) 0.64269(15) 0.66198(11) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.42003(19) 0.41002(16) 0.78054(11) 0.0231(4) Uani 1 1 d . . . . .
C16 C 0.30942(19) 0.37563(16) 0.74329(12) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.287142 0.432937 0.691080 0.030 Uiso 1 1 calc R . . . .
C15 C 0.22753(19) 0.25908(16) 0.77912(12) 0.0261(4) Uani 1 1 d . . . . .
C14 C 0.1121(2) 0.22493(18) 0.74158(13) 0.0328(4) Uani 1 1 d . . . . .
H14 H 0.089667 0.280646 0.688800 0.039 Uiso 1 1 calc R . . . .
C13 C 0.0327(2) 0.11278(19) 0.78040(14) 0.0378(5) Uani 1 1 d . . . . .
H13 H -0.043054 0.090395 0.753777 0.045 Uiso 1 1 calc R . . . .
C12 C 0.0620(2) 0.03012(18) 0.85953(14) 0.0373(5) Uani 1 1 d . . . . .
H12 H 0.004890 -0.047181 0.886659 0.045 Uiso 1 1 calc R . . . .
C8 C 0.45890(19) 0.31932(15) 0.85606(11) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.37624(19) 0.20724(16) 0.89488(12) 0.0265(4) Uani 1 1 d . . . . .
H9 H 0.398660 0.150654 0.947333 0.032 Uiso 1 1 calc R . . . .
C10 C 0.25884(19) 0.17476(16) 0.85829(12) 0.0256(4) Uani 1 1 d . . . . .
C11 C 0.1722(2) 0.06050(17) 0.89740(13) 0.0331(5) Uani 1 1 d . . . . .
H11 H 0.190939 0.004004 0.950927 0.040 Uiso 1 1 calc R . . . .
C7 C 0.59365(19) 0.35008(16) 0.88723(11) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.6962(2) 0.26266(17) 0.91014(12) 0.0282(4) Uani 1 1 d . . . . .
C19 C 0.8373(2) 0.28279(18) 0.93588(13) 0.0344(5) Uani 1 1 d . . . . .
C20 C 0.6805(2) 0.14049(19) 0.90407(13) 0.0320(4) Uani 1 1 d . . . . .
C6 C 0.62072(18) 0.47898(16) 0.88383(11) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.68965(19) 0.50641(17) 0.94577(12) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.716406 0.441420 0.992629 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7192(2) 0.62697(18) 0.93951(12) 0.0315(4) Uani 1 1 d . . . . .
H4 H 0.765600 0.644404 0.982221 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6817(2) 0.72238(18) 0.87146(13) 0.0328(5) Uani 1 1 d . . . . .
H3 H 0.703591 0.805342 0.866687 0.039 Uiso 1 1 calc R . . . .
C2 C 0.6120(2) 0.69620(17) 0.81014(13) 0.0296(4) Uani 1 1 d . . . . .
H2 H 0.586924 0.762284 0.763339 0.036 Uiso 1 1 calc R . . . .
C1 C 0.57745(18) 0.57533(16) 0.81525(11) 0.0239(4) Uani 1 1 d . . . . .
C36 C 0.3322(3) 0.8116(2) 0.35520(16) 0.0566(7) Uani 1 1 d . . . . .
H36A H 0.313510 0.865199 0.298228 0.085 Uiso 1 1 calc GR . . . .
H36B H 0.240618 0.755807 0.387993 0.085 Uiso 1 1 calc GR . . . .
H36C H 0.421230 0.763390 0.344038 0.085 Uiso 1 1 calc GR . . . .
C37 C 0.2265(3) 0.9669(2) 0.42406(16) 0.0637(7) Uani 1 1 d . . . . .
H37A H 0.211489 1.019864 0.366023 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.245373 1.017965 0.459367 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.133614 0.912106 0.455682 0.096 Uiso 1 1 calc GR . . . .
C25 C 0.2901(2) 0.78179(16) 0.57971(12) 0.0263(4) Uani 1 1 d . . . . .
H25 H 0.194739 0.820073 0.579925 0.032 Uiso 1 1 calc R . . . .
C26 C 0.31659(19) 0.70438(15) 0.66092(11) 0.0240(4) Uani 1 1 d . . . . .
C31 C 0.18142(19) 0.69212(16) 0.74222(12) 0.0267(4) Uani 1 1 d . . . . .
C33 C 0.1253(3) 0.8189(2) 0.74106(15) 0.0491(6) Uani 1 1 d . . . . .
H33A H 0.087972 0.857455 0.686551 0.074 Uiso 1 1 calc GR . . . .
H33B H 0.210984 0.870752 0.742674 0.074 Uiso 1 1 calc GR . . . .
H33C H 0.041153 0.809539 0.793206 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.2178(2) 0.6344(2) 0.83370(13) 0.0414(5) Uani 1 1 d . . . . .
H34A H 0.251543 0.551219 0.839760 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.125006 0.630072 0.880070 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.300319 0.684699 0.840152 0.062 Uiso 1 1 calc GR . . . .
C32 C 0.0469(2) 0.6146(2) 0.73673(14) 0.0415(5) Uani 1 1 d . . . . .
H32A H 0.021686 0.649348 0.678122 0.062 Uiso 1 1 calc GR . . . .
H32B H -0.043564 0.614899 0.783362 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.076363 0.529894 0.745205 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.72129(19) 0.60497(16) 0.56386(11) 0.0252(4) Uani 1 1 d . . . . .
C30 C 0.7604(2) 0.51194(17) 0.64619(12) 0.0300(4) Uani 1 1 d . . . . .
H30A H 0.858919 0.477444 0.628960 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.678570 0.445623 0.672962 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.768944 0.552971 0.689548 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.8524(2) 0.70692(18) 0.52517(14) 0.0388(5) Uani 1 1 d . . . . .
H28A H 0.951840 0.670000 0.515487 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.851785 0.752249 0.567073 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.837235 0.763516 0.468290 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.7201(2) 0.53554(19) 0.49720(13) 0.0364(5) Uani 1 1 d . . . . .
H29A H 0.697480 0.592004 0.442238 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.640618 0.467380 0.523365 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.821475 0.503012 0.483546 0.055 Uiso 1 1 calc GR . . . .
B1 B 0.4884(2) 0.54508(19) 0.74978(13) 0.0236(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
N1 C19 1.137(2) . ?
N2 C20 1.148(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C35 1.520(3) . ?
C35 C24 1.536(2) . ?
C35 C36 1.526(3) . ?
C35 C37 1.527(3) . ?
C24 C23 1.380(2) . ?
C24 C25 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.397(2) . ?
C22 C21 1.428(2) . ?
C22 C27 1.549(2) . ?
C21 C26 1.427(2) . ?
C21 B1 1.584(2) . ?
C17 C16 1.378(2) . ?
C17 C8 1.436(2) . ?
C17 B1 1.555(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.414(2) . ?
C15 C14 1.415(2) . ?
C15 C10 1.420(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.364(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.406(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.362(3) . ?
C8 C9 1.376(2) . ?
C8 C7 1.480(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(2) . ?
C10 C11 1.412(2) . ?
C11 H11 0.9500 . ?
C7 C18 1.365(2) . ?
C7 C6 1.485(2) . ?
C18 C19 1.445(3) . ?
C18 C20 1.449(3) . ?
C6 C5 1.398(2) . ?
C6 C1 1.413(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.398(2) . ?
C1 B1 1.573(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.401(2) . ?
C26 C31 1.553(2) . ?
C31 C33 1.531(3) . ?
C31 C34 1.523(3) . ?
C31 C32 1.530(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 C30 1.525(2) . ?
C27 C28 1.537(2) . ?
C27 C29 1.539(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
C38 C35 C24 110.29(15) . . ?
C38 C35 C36 108.27(19) . . ?
C38 C35 C37 108.67(18) . . ?
C36 C35 C24 109.15(15) . . ?
C36 C35 C37 108.24(18) . . ?
C37 C35 C24 112.12(17) . . ?
C23 C24 C35 120.66(16) . . ?
C23 C24 C25 116.37(15) . . ?
C25 C24 C35 122.95(16) . . ?
C24 C23 H23 118.1 . . ?
C24 C23 C22 123.86(16) . . ?
C22 C23 H23 118.1 . . ?
C23 C22 C21 119.28(15) . . ?
C23 C22 C27 114.16(15) . . ?
C21 C22 C27 126.55(14) . . ?
C22 C21 B1 120.02(15) . . ?
C26 C21 C22 117.64(15) . . ?
C26 C21 B1 122.19(15) . . ?
C16 C17 C8 117.51(15) . . ?
C16 C17 B1 121.97(15) . . ?
C8 C17 B1 120.19(15) . . ?
C17 C16 H16 118.5 . . ?
C17 C16 C15 123.08(16) . . ?
C15 C16 H16 118.5 . . ?
C16 C15 C14 122.90(16) . . ?
C16 C15 C10 118.23(15) . . ?
C14 C15 C10 118.82(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.67(18) . . ?
C13 C14 H14 119.7 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.47(18) . . ?
C12 C13 H13 119.8 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.22(18) . . ?
C11 C12 H12 119.9 . . ?
C17 C8 C7 117.25(15) . . ?
C9 C8 C17 120.51(15) . . ?
C9 C8 C7 122.20(15) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.27(16) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C15 119.04(16) . . ?
C9 C10 C11 122.12(16) . . ?
C11 C10 C15 118.83(16) . . ?
C12 C11 C10 120.97(18) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C8 C7 C6 118.41(14) . . ?
C18 C7 C8 119.16(16) . . ?
C18 C7 C6 122.14(15) . . ?
C7 C18 C19 124.81(17) . . ?
C7 C18 C20 122.83(16) . . ?
C19 C18 C20 112.18(16) . . ?
N1 C19 C18 175.8(2) . . ?
N2 C20 C18 176.77(19) . . ?
C5 C6 C7 121.49(15) . . ?
C5 C6 C1 119.85(16) . . ?
C1 C6 C7 118.66(15) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.65(16) . . ?
C4 C5 H5 119.7 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.31(17) . . ?
C3 C4 H4 119.8 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.51(18) . . ?
C2 C3 H3 120.2 . . ?
C3 C2 H2 119.1 . . ?
C3 C2 C1 121.87(17) . . ?
C1 C2 H2 119.1 . . ?
C6 C1 B1 120.13(15) . . ?
C2 C1 C6 117.76(15) . . ?
C2 C1 B1 122.07(15) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C25 H25 118.3 . . ?
C24 C25 C26 123.42(16) . . ?
C26 C25 H25 118.3 . . ?
C21 C26 C31 126.55(15) . . ?
C25 C26 C21 119.38(16) . . ?
C25 C26 C31 114.04(15) . . ?
C33 C31 C26 110.56(15) . . ?
C34 C31 C26 116.01(14) . . ?
C34 C31 C33 105.13(16) . . ?
C34 C31 C32 107.77(16) . . ?
C32 C31 C26 108.77(15) . . ?
C32 C31 C33 108.31(16) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C27 C22 116.06(14) . . ?
C30 C27 C28 107.21(14) . . ?
C30 C27 C29 106.17(15) . . ?
C28 C27 C22 108.88(14) . . ?
C28 C27 C29 109.48(15) . . ?
C29 C27 C22 108.90(14) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 B1 C21 120.26(15) . . ?
C17 B1 C1 114.85(15) . . ?
C1 B1 C21 124.75(16) . . ?

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
C38 C35 C24 C23 -46.6(2) . . . . ?
C38 C35 C24 C25 134.9(2) . . . . ?
C35 C24 C23 C22 -177.54(16) . . . . ?
C35 C24 C25 C26 179.69(16) . . . . ?
C24 C23 C22 C21 -2.3(3) . . . . ?
C24 C23 C22 C27 177.02(15) . . . . ?
C24 C25 C26 C21 -2.0(3) . . . . ?
C24 C25 C26 C31 -179.99(15) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C23 C22 C21 C26 1.3(2) . . . . ?
C23 C22 C21 B1 176.73(15) . . . . ?
C23 C22 C27 C30 -178.10(15) . . . . ?
C23 C22 C27 C28 60.88(19) . . . . ?
C23 C22 C27 C29 -58.43(19) . . . . ?
C22 C21 C26 C25 0.7(2) . . . . ?
C22 C21 C26 C31 178.46(15) . . . . ?
C22 C21 B1 C17 -93.97(19) . . . . ?
C22 C21 B1 C1 90.5(2) . . . . ?
C21 C22 C27 C30 1.2(2) . . . . ?
C21 C22 C27 C28 -119.86(18) . . . . ?
C21 C22 C27 C29 120.83(18) . . . . ?
C21 C26 C31 C33 135.45(18) . . . . ?
C21 C26 C31 C34 15.9(2) . . . . ?
C21 C26 C31 C32 -105.74(19) . . . . ?
C17 C16 C15 C14 178.85(17) . . . . ?
C17 C16 C15 C10 1.4(3) . . . . ?
C17 C8 C9 C10 4.5(3) . . . . ?
C17 C8 C7 C18 -137.02(18) . . . . ?
C17 C8 C7 C6 37.0(2) . . . . ?
C16 C17 C8 C9 -6.8(3) . . . . ?
C16 C17 C8 C7 170.92(15) . . . . ?
C16 C17 B1 C21 -11.8(3) . . . . ?
C16 C17 B1 C1 164.19(16) . . . . ?
C16 C15 C14 C13 -177.78(18) . . . . ?
C16 C15 C10 C9 -3.8(3) . . . . ?
C16 C15 C10 C11 176.72(16) . . . . ?
C15 C14 C13 C12 1.3(3) . . . . ?
C15 C10 C11 C12 1.1(3) . . . . ?
C14 C15 C10 C9 178.58(17) . . . . ?
C14 C15 C10 C11 -0.9(3) . . . . ?
C14 C13 C12 C11 -1.1(3) . . . . ?
C13 C12 C11 C10 -0.1(3) . . . . ?
C8 C17 C16 C15 3.9(3) . . . . ?
C8 C17 B1 C21 175.02(15) . . . . ?
C8 C17 B1 C1 -9.0(2) . . . . ?
C8 C9 C10 C15 0.9(3) . . . . ?
C8 C9 C10 C11 -179.64(17) . . . . ?
C8 C7 C18 C19 175.72(17) . . . . ?
C8 C7 C18 C20 1.0(3) . . . . ?
C8 C7 C6 C5 149.00(16) . . . . ?
C8 C7 C6 C1 -32.0(2) . . . . ?
C9 C8 C7 C18 40.7(3) . . . . ?
C9 C8 C7 C6 -145.34(17) . . . . ?
C9 C10 C11 C12 -178.35(18) . . . . ?
C10 C15 C14 C13 -0.3(3) . . . . ?
C7 C8 C9 C10 -173.12(16) . . . . ?
C7 C6 C5 C4 177.52(16) . . . . ?
C7 C6 C1 C2 -176.40(15) . . . . ?
C7 C6 C1 B1 5.6(2) . . . . ?
C18 C7 C6 C5 -37.2(2) . . . . ?
C18 C7 C6 C1 141.81(18) . . . . ?
C6 C7 C18 C19 2.0(3) . . . . ?
C6 C7 C18 C20 -172.79(16) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C6 C1 B1 C21 -170.04(16) . . . . ?
C6 C1 B1 C17 14.2(2) . . . . ?
C5 C6 C1 C2 2.6(2) . . . . ?
C5 C6 C1 B1 -175.33(15) . . . . ?
C5 C4 C3 C2 1.0(3) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C3 C2 C1 C6 -2.1(3) . . . . ?
C3 C2 C1 B1 175.85(16) . . . . ?
C2 C1 B1 C21 12.1(3) . . . . ?
C2 C1 B1 C17 -163.65(16) . . . . ?
C1 C6 C5 C4 -1.5(3) . . . . ?
C36 C35 C24 C23 72.3(2) . . . . ?
C36 C35 C24 C25 -106.3(2) . . . . ?
C37 C35 C24 C23 -167.82(18) . . . . ?
C37 C35 C24 C25 13.6(3) . . . . ?
C25 C24 C23 C22 1.1(3) . . . . ?
C25 C26 C31 C33 -46.7(2) . . . . ?
C25 C26 C31 C34 -166.28(16) . . . . ?
C25 C26 C31 C32 72.08(19) . . . . ?
C26 C21 B1 C17 81.3(2) . . . . ?
C26 C21 B1 C1 -94.3(2) . . . . ?
C27 C22 C21 C26 -177.95(15) . . . . ?
C27 C22 C21 B1 -2.5(2) . . . . ?
B1 C21 C26 C25 -174.61(16) . . . . ?
B1 C21 C26 C31 3.1(3) . . . . ?
B1 C17 C16 C15 -169.51(16) . . . . ?
B1 C17 C8 C9 166.70(16) . . . . ?
B1 C17 C8 C7 -15.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
