# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

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

data_1b-S
_database_code_depnum_ccdc_archive 'CCDC 2232684'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-12-24 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 B2 F4 N5'
_chemical_formula_sum            'C20 H21 B2 F4 N5'
_chemical_formula_weight         429.04
_chemical_absolute_configuration rm
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.215(2)
_cell_length_b                   8.7897(9)
_cell_length_c                   24.398(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.331(13)
_cell_angle_gamma                90
_cell_volume                     4117.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.25
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.7617.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18422
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        65.995
_diffrn_reflns_theta_max         65.995
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.860
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                4496
_reflns_number_total             6694
_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, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.22(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      0.927
_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)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C00V(H00V), C011(H011)
3.b Aromatic/amide H refined with riding coordinates:
 N00H(H00H), N00I(H00I), C00J(H00J), C00K(H00K), C00X(H00X), C00Y(H00Y),
 C010(H010), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01A), C01B(H01R), C01C(H01S), C01D(H01D),
 C01E(H01T), C01L(H01L), C01P(H01P), C01Q(H01Q)
3.c Idealised Me refined as rotating group:
 C019(H01M,H01N,H01O), C01F(H01B,H01C,H01E), C01H(H01U,H01V,H01W), C01J(H01F,
 H01G,H01H), C01M(H01X,H01Y,H), C01O(H01I,H01J,H01K)
;
_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
F001 F 0.41733(13) 0.1533(4) 0.12106(11) 0.0716(9) Uani 1 1 d . U . . .
F002 F 0.48840(13) 0.5806(4) 0.44312(9) 0.0681(9) Uani 1 1 d . U . . .
F003 F 0.64613(13) 0.5434(4) 0.18658(11) 0.0694(9) Uani 1 1 d . U . . .
F004 F 0.57795(14) 0.5281(4) 0.39002(11) 0.0685(8) Uani 1 1 d . U . . .
F005 F 0.50484(14) 0.1671(4) 0.06321(10) 0.0712(9) Uani 1 1 d . U . . .
F006 F 0.46460(15) 0.9212(4) 0.24207(11) 0.0768(10) Uani 1 1 d . U . . .
F007 F 0.56647(14) 0.5549(4) 0.25150(11) 0.0753(10) Uani 1 1 d . U . . .
F008 F 0.37780(15) 0.9594(4) 0.29987(13) 0.0798(10) Uani 1 1 d . U . . .
N009 N 0.47439(17) 0.6424(5) 0.34659(13) 0.0461(9) Uani 1 1 d . U . . .
N00A N 0.52953(18) 0.2492(5) 0.15738(14) 0.0492(10) Uani 1 1 d . U . . .
N00B N 0.38482(18) 0.7146(5) 0.25570(14) 0.0517(10) Uani 1 1 d . U . . .
N00C N 0.62934(17) 0.3200(5) 0.24171(14) 0.0517(10) Uani 1 1 d . U . . .
N00D N 0.46214(17) 0.4050(5) 0.10009(15) 0.0501(10) Uani 1 1 d . U . . .
N00E N 0.54701(17) 0.7936(5) 0.40145(13) 0.0482(10) Uani 1 1 d . U . . .
N00F N 0.46981(18) 0.7921(5) 0.32884(14) 0.0512(10) Uani 1 1 d . U . . .
N00G N 0.53998(19) 0.3992(5) 0.17215(15) 0.0543(10) Uani 1 1 d . U . . .
N00H N 0.6229(2) 0.7688(6) 0.47748(15) 0.0613(12) Uani 1 1 d . U . . .
H00H H 0.6045 0.6810 0.4824 0.074 Uiso 1 1 calc R . . . .
N00I N 0.38574(19) 0.3824(6) 0.02486(16) 0.0642(12) Uani 1 1 d . U . . .
H00I H 0.4011 0.2910 0.0218 0.077 Uiso 1 1 calc R . . . .
C00J C 0.4401(2) 0.5360(6) 0.31909(16) 0.0467(11) Uani 1 1 d . U . . .
H00J H 0.4454 0.4356 0.3306 0.056 Uiso 1 1 calc R . . . .
C00K C 0.5642(2) 0.1415(7) 0.18410(17) 0.0496(11) Uani 1 1 d . U . . .
H00K H 0.5553 0.0407 0.1745 0.060 Uiso 1 1 calc R . . . .
C00L C 0.7517(2) 0.7973(6) 0.48520(16) 0.0529(12) Uani 1 1 d . U . . .
C00M C 0.4993(2) 0.4895(7) 0.13841(18) 0.0515(12) Uani 1 1 d . U . . .
C00N C 0.3399(2) 0.7084(7) 0.21174(18) 0.0582(14) Uani 1 1 d . U . . .
C00O C 0.3960(2) 0.5657(6) 0.27348(16) 0.0498(12) Uani 1 1 d . U . . .
C00P C 0.5955(2) 0.8598(7) 0.43724(19) 0.0556(13) Uani 1 1 d . U . . .
C00Q C 0.6797(2) 0.3162(7) 0.28223(18) 0.0576(13) Uani 1 1 d . U . . .
C00R C 0.5137(2) 0.8797(6) 0.36143(17) 0.0486(12) Uani 1 1 d . U . . .
C00S C 0.2573(2) 0.4138(7) 0.01553(18) 0.0540(12) Uani 1 1 d . U . . .
C00T C 0.4171(2) 0.4753(7) 0.0628(2) 0.0574(13) Uani 1 1 d . U . . .
C00U C 0.6139(2) 0.1712(7) 0.22614(17) 0.0524(12) Uani 1 1 d . U . . .
C00V C 0.6825(2) 0.8142(7) 0.51263(17) 0.0575(14) Uani 1 1 d . U . . .
H00V H 0.6767 0.9217 0.5220 0.069 Uiso 1 1 calc R . . . .
C00W C 0.6552(2) 0.0726(7) 0.25844(18) 0.0553(13) Uani 1 1 d . U . . .
C00X C 0.8120(2) 0.8527(7) 0.51144(19) 0.0577(13) Uani 1 1 d . U . . .
H00X H 0.8089 0.9018 0.5450 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.6958(2) 0.1632(8) 0.29292(19) 0.0645(15) Uani 1 1 d . U . . .
H00Y H 0.7285 0.1285 0.3191 0.077 Uiso 1 1 calc R . . . .
C00Z C 0.3576(2) 0.4667(7) 0.23912(19) 0.0565(13) Uani 1 1 d . U . . .
C010 C 0.3229(2) 0.5579(8) 0.20085(18) 0.0648(15) Uani 1 1 d . U . . .
H010 H 0.2931 0.5238 0.1725 0.078 Uiso 1 1 calc R . . . .
C011 C 0.3270(2) 0.4308(8) -0.01105(19) 0.0637(15) Uani 1 1 d . U . . .
H011 H 0.3335 0.5386 -0.0197 0.076 Uiso 1 1 calc R . . . .
C012 C 0.8766(3) 0.8366(8) 0.4889(2) 0.0704(16) Uani 1 1 d . U . . .
H012 H 0.9163 0.8755 0.5068 0.084 Uiso 1 1 calc R . . . .
C013 C 0.1977(2) 0.4709(7) -0.0122(2) 0.0670(15) Uani 1 1 d . U . . .
H013 H 0.2017 0.5196 -0.0458 0.080 Uiso 1 1 calc R . . . .
C014 C 0.7575(3) 0.7245(7) 0.43478(19) 0.0670(16) Uani 1 1 d . U . . .
H014 H 0.7179 0.6873 0.4161 0.080 Uiso 1 1 calc R . . . .
C015 C 0.5773(3) 1.0958(7) 0.3901(2) 0.0684(15) Uani 1 1 d . U . . .
H015 H 0.5875 1.1988 0.3867 0.082 Uiso 1 1 calc R . . . .
C016 C 0.2507(3) 0.3430(8) 0.0656(2) 0.0713(16) Uani 1 1 d . U . . .
H016 H 0.2899 0.3061 0.0848 0.086 Uiso 1 1 calc R . . . .
C017 C 0.6126(3) 1.0107(8) 0.4302(2) 0.0702(15) Uani 1 1 d . U . . .
H017 H 0.6476 1.0552 0.4523 0.084 Uiso 1 1 calc R . . . .
C018 C 0.4082(3) 0.6330(8) 0.0657(2) 0.0742(16) Uani 1 1 d . U . . .
H018 H 0.3768 0.6822 0.0417 0.089 Uiso 1 1 calc R . . . .
C019 C 0.6811(3) 0.7220(8) 0.56566(18) 0.0752(19) Uani 1 1 d . U . . .
H01M H 0.6378 0.7394 0.5830 0.113 Uiso 1 1 calc GR . . . .
H01N H 0.7190 0.7528 0.5900 0.113 Uiso 1 1 calc GR . . . .
H01O H 0.6855 0.6157 0.5574 0.113 Uiso 1 1 calc GR . . . .
C01A C 0.4468(3) 0.7150(8) 0.1046(2) 0.0739(16) Uani 1 1 d . U . . .
H01A H 0.4412 0.8200 0.1060 0.089 Uiso 1 1 calc R . . . .
C01B C 0.5273(2) 1.0315(7) 0.3548(2) 0.0623(13) Uani 1 1 d . U . . .
H01R H 0.5040 1.0888 0.3278 0.075 Uiso 1 1 calc R . . . .
C01C C 0.8809(3) 0.7619(8) 0.4394(2) 0.0755(17) Uani 1 1 d . U . . .
H01S H 0.9242 0.7485 0.4243 0.091 Uiso 1 1 calc R . . . .
C01D C 0.4931(3) 0.6471(8) 0.1414(2) 0.0666(15) Uani 1 1 d . U . . .
H01D H 0.5191 0.7037 0.1671 0.080 Uiso 1 1 calc R . . . .
C01E C 0.8224(3) 0.7075(8) 0.4124(2) 0.0819(19) Uani 1 1 d . U . . .
H01T H 0.8260 0.6588 0.3788 0.098 Uiso 1 1 calc R . . . .
C01F C 0.7087(3) 0.4553(8) 0.3085(2) 0.0776(19) Uani 1 1 d . U . . .
H01B H 0.7229 0.5247 0.2807 0.116 Uiso 1 1 calc GR . . . .
H01C H 0.7481 0.4290 0.3319 0.116 Uiso 1 1 calc GR . . . .
H01E H 0.6738 0.5026 0.3298 0.116 Uiso 1 1 calc GR . . . .
B01G B 0.5240(2) 0.6258(7) 0.39811(19) 0.0474(13) Uani 1 1 d . U . . .
C01H C 0.3145(3) 0.8493(8) 0.1826(2) 0.0809(19) Uani 1 1 d . U . . .
H01U H 0.2773 0.8939 0.2022 0.121 Uiso 1 1 calc GR . . . .
H01V H 0.2979 0.8235 0.1461 0.121 Uiso 1 1 calc GR . . . .
H01W H 0.3521 0.9209 0.1807 0.121 Uiso 1 1 calc GR . . . .
B01I B 0.4755(3) 0.2325(8) 0.1081(2) 0.0518(14) Uani 1 1 d . U . . .
C01J C 0.6530(3) -0.0978(8) 0.2571(2) 0.0741(16) Uani 1 1 d . U . . .
H01F H 0.6076 -0.1308 0.2444 0.111 Uiso 1 1 calc GR . . . .
H01G H 0.6630 -0.1369 0.2934 0.111 Uiso 1 1 calc GR . . . .
H01H H 0.6872 -0.1349 0.2328 0.111 Uiso 1 1 calc GR . . . .
B01K B 0.5969(3) 0.4592(8) 0.2141(2) 0.0528(14) Uani 1 1 d . U . . .
C01L C 0.1272(3) 0.3828(9) 0.0598(3) 0.088(2) Uani 1 1 d . U . . .
H01L H 0.0838 0.3718 0.0749 0.106 Uiso 1 1 calc R . . . .
C01M C 0.3556(3) 0.2964(8) 0.2435(2) 0.0756(16) Uani 1 1 d . U . . .
H01X H 0.4023 0.2575 0.2463 0.113 Uiso 1 1 calc GR . . . .
H01Y H 0.3319 0.2549 0.2115 0.113 Uiso 1 1 calc GR . . . .
H H 0.3313 0.2679 0.2756 0.113 Uiso 1 1 calc GR . . . .
B01N B 0.4232(3) 0.8512(8) 0.2806(2) 0.0514(14) Uani 1 1 d . U . . .
C01O C 0.3285(3) 0.3419(10) -0.06425(19) 0.089(2) Uani 1 1 d . U . . .
H01I H 0.3737 0.3514 -0.0794 0.133 Uiso 1 1 calc GR . . . .
H01J H 0.2938 0.3814 -0.0898 0.133 Uiso 1 1 calc GR . . . .
H01K H 0.3191 0.2366 -0.0572 0.133 Uiso 1 1 calc GR . . . .
C01P C 0.1324(3) 0.4554(8) 0.0103(3) 0.0823(19) Uani 1 1 d . U . . .
H01P H 0.0928 0.4938 -0.0081 0.099 Uiso 1 1 calc R . . . .
C01Q C 0.1850(3) 0.3269(9) 0.0872(2) 0.0878(19) Uani 1 1 d . U . . .
H01Q H 0.1805 0.2775 0.1206 0.105 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 B01I 1.364(6) . ?
F002 B01G 1.376(6) . ?
F003 B01K 1.395(6) . ?
F004 B01G 1.366(6) . ?
F005 B01I 1.378(6) . ?
F006 B01N 1.400(6) . ?
F007 B01K 1.388(6) . ?
F008 B01N 1.385(7) . ?
N009 N00F 1.387(6) . ?
N009 C00J 1.313(6) . ?
N009 B01G 1.553(6) . ?
N00A N00G 1.379(6) . ?
N00A C00K 1.316(6) . ?
N00A B01I 1.563(6) . ?
N00B C00N 1.351(6) . ?
N00B C00O 1.393(7) . ?
N00B B01N 1.522(7) . ?
N00C C00Q 1.355(5) . ?
N00C C00U 1.390(7) . ?
N00C B01K 1.519(8) . ?
N00D C00M 1.371(6) . ?
N00D C00T 1.376(6) . ?
N00D B01I 1.549(8) . ?
N00E C00P 1.379(5) . ?
N00E C00R 1.373(6) . ?
N00E B01G 1.540(8) . ?
N00F C00R 1.371(6) . ?
N00F B01N 1.540(6) . ?
N00G C00M 1.367(6) . ?
N00G B01K 1.558(6) . ?
N00H H00H 0.8600 . ?
N00H C00P 1.356(6) . ?
N00H C00V 1.458(5) . ?
N00I H00I 0.8600 . ?
N00I C00T 1.358(7) . ?
N00I C011 1.463(5) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.396(6) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.397(6) . ?
C00L C00V 1.520(6) . ?
C00L C00X 1.389(6) . ?
C00L C014 1.395(7) . ?
C00M C01D 1.392(8) . ?
C00N C010 1.386(8) . ?
C00N C01H 1.500(8) . ?
C00O C00Z 1.397(7) . ?
C00P C017 1.379(9) . ?
C00Q C00Y 1.402(9) . ?
C00Q C01F 1.479(8) . ?
C00R C01B 1.371(8) . ?
C00S C011 1.520(6) . ?
C00S C013 1.398(6) . ?
C00S C016 1.382(7) . ?
C00T C018 1.398(9) . ?
C00U C00W 1.397(7) . ?
C00V H00V 0.9800 . ?
C00V C019 1.528(7) . ?
C00W C00Y 1.377(7) . ?
C00W C01J 1.499(9) . ?
C00X H00X 0.9300 . ?
C00X C012 1.385(7) . ?
C00Y H00Y 0.9300 . ?
C00Z C010 1.381(7) . ?
C00Z C01M 1.501(9) . ?
C010 H010 0.9300 . ?
C011 H011 0.9800 . ?
C011 C01O 1.516(8) . ?
C012 H012 0.9300 . ?
C012 C01C 1.379(8) . ?
C013 H013 0.9300 . ?
C013 C01P 1.397(7) . ?
C014 H014 0.9300 . ?
C014 C01E 1.389(8) . ?
C015 H015 0.9300 . ?
C015 C017 1.388(8) . ?
C015 C01B 1.384(7) . ?
C016 H016 0.9300 . ?
C016 C01Q 1.395(8) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01A 1.383(8) . ?
C019 H01M 0.9600 . ?
C019 H01N 0.9600 . ?
C019 H01O 0.9600 . ?
C01A H01A 0.9300 . ?
C01A C01D 1.374(7) . ?
C01B H01R 0.9300 . ?
C01C H01S 0.9300 . ?
C01C C01E 1.367(8) . ?
C01D H01D 0.9300 . ?
C01E H01T 0.9300 . ?
C01F H01B 0.9600 . ?
C01F H01C 0.9600 . ?
C01F H01E 0.9600 . ?
C01H H01U 0.9600 . ?
C01H H01V 0.9600 . ?
C01H H01W 0.9600 . ?
C01J H01F 0.9600 . ?
C01J H01G 0.9600 . ?
C01J H01H 0.9600 . ?
C01L H01L 0.9300 . ?
C01L C01P 1.375(9) . ?
C01L C01Q 1.365(9) . ?
C01M H01X 0.9600 . ?
C01M H01Y 0.9600 . ?
C01M H 0.9600 . ?
C01O H01I 0.9600 . ?
C01O H01J 0.9600 . ?
C01O H01K 0.9600 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00F N009 B01G 111.8(4) . . ?
C00J N009 N00F 119.5(4) . . ?
C00J N009 B01G 128.7(4) . . ?
N00G N00A B01I 112.1(4) . . ?
C00K N00A N00G 119.5(4) . . ?
C00K N00A B01I 128.4(5) . . ?
C00N N00B C00O 107.1(5) . . ?
C00N N00B B01N 129.3(5) . . ?
C00O N00B B01N 123.4(4) . . ?
C00Q N00C C00U 108.3(5) . . ?
C00Q N00C B01K 127.7(5) . . ?
C00U N00C B01K 123.9(4) . . ?
C00M N00D C00T 120.2(5) . . ?
C00M N00D B01I 111.4(4) . . ?
C00T N00D B01I 128.3(4) . . ?
C00P N00E B01G 128.5(4) . . ?
C00R N00E C00P 120.1(5) . . ?
C00R N00E B01G 111.4(4) . . ?
N009 N00F B01N 125.9(4) . . ?
C00R N00F N009 108.8(4) . . ?
C00R N00F B01N 125.3(5) . . ?
N00A N00G B01K 125.9(4) . . ?
C00M N00G N00A 108.9(4) . . ?
C00M N00G B01K 124.6(5) . . ?
C00P N00H H00H 118.7 . . ?
C00P N00H C00V 122.5(5) . . ?
C00V N00H H00H 118.7 . . ?
C00T N00I H00I 118.5 . . ?
C00T N00I C011 122.9(5) . . ?
C011 N00I H00I 118.5 . . ?
N009 C00J H00J 118.3 . . ?
N009 C00J C00O 123.4(5) . . ?
C00O C00J H00J 118.3 . . ?
N00A C00K H00K 118.4 . . ?
N00A C00K C00U 123.1(5) . . ?
C00U C00K H00K 118.4 . . ?
C00X C00L C00V 119.4(4) . . ?
C00X C00L C014 118.2(4) . . ?
C014 C00L C00V 122.4(4) . . ?
N00D C00M C01D 122.1(5) . . ?
N00G C00M N00D 111.4(5) . . ?
N00G C00M C01D 126.5(5) . . ?
N00B C00N C010 109.2(5) . . ?
N00B C00N C01H 121.9(6) . . ?
C010 C00N C01H 128.9(5) . . ?
N00B C00O C00J 120.3(4) . . ?
N00B C00O C00Z 109.1(4) . . ?
C00J C00O C00Z 130.5(5) . . ?
N00H C00P N00E 116.2(5) . . ?
N00H C00P C017 124.7(5) . . ?
C017 C00P N00E 119.1(5) . . ?
N00C C00Q C00Y 107.7(5) . . ?
N00C C00Q C01F 122.7(5) . . ?
C00Y C00Q C01F 129.5(5) . . ?
N00F C00R N00E 111.2(5) . . ?
C01B C00R N00E 122.3(4) . . ?
C01B C00R N00F 126.4(4) . . ?
C013 C00S C011 118.5(4) . . ?
C016 C00S C011 122.4(4) . . ?
C016 C00S C013 119.1(5) . . ?
N00D C00T C018 119.1(5) . . ?
N00I C00T N00D 115.5(5) . . ?
N00I C00T C018 125.4(5) . . ?
N00C C00U C00K 120.6(5) . . ?
N00C C00U C00W 108.6(4) . . ?
C00W C00U C00K 130.8(5) . . ?
N00H C00V C00L 113.2(4) . . ?
N00H C00V H00V 107.9 . . ?
N00H C00V C019 108.2(4) . . ?
C00L C00V H00V 107.9 . . ?
C00L C00V C019 111.6(4) . . ?
C019 C00V H00V 107.9 . . ?
C00U C00W C01J 126.4(5) . . ?
C00Y C00W C00U 106.3(5) . . ?
C00Y C00W C01J 127.3(5) . . ?
C00L C00X H00X 119.2 . . ?
C012 C00X C00L 121.7(5) . . ?
C012 C00X H00X 119.2 . . ?
C00Q C00Y H00Y 125.5 . . ?
C00W C00Y C00Q 109.0(4) . . ?
C00W C00Y H00Y 125.5 . . ?
C00O C00Z C01M 126.3(5) . . ?
C010 C00Z C00O 105.8(5) . . ?
C010 C00Z C01M 127.9(5) . . ?
C00N C010 H010 125.6 . . ?
C00Z C010 C00N 108.7(4) . . ?
C00Z C010 H010 125.6 . . ?
N00I C011 C00S 112.8(4) . . ?
N00I C011 H011 107.9 . . ?
N00I C011 C01O 108.8(5) . . ?
C00S C011 H011 107.9 . . ?
C01O C011 C00S 111.3(5) . . ?
C01O C011 H011 107.9 . . ?
C00X C012 H012 120.5 . . ?
C01C C012 C00X 118.9(5) . . ?
C01C C012 H012 120.5 . . ?
C00S C013 H013 119.8 . . ?
C01P C013 C00S 120.4(5) . . ?
C01P C013 H013 119.8 . . ?
C00L C014 H014 120.0 . . ?
C01E C014 C00L 120.0(5) . . ?
C01E C014 H014 120.0 . . ?
C017 C015 H015 119.1 . . ?
C01B C015 H015 119.1 . . ?
C01B C015 C017 121.7(6) . . ?
C00S C016 H016 120.1 . . ?
C00S C016 C01Q 119.8(5) . . ?
C01Q C016 H016 120.1 . . ?
C00P C017 C015 119.6(5) . . ?
C00P C017 H017 120.2 . . ?
C015 C017 H017 120.2 . . ?
C00T C018 H018 120.4 . . ?
C01A C018 C00T 119.2(5) . . ?
C01A C018 H018 120.4 . . ?
C00V C019 H01M 109.5 . . ?
C00V C019 H01N 109.5 . . ?
C00V C019 H01O 109.5 . . ?
H01M C019 H01N 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C018 C01A H01A 118.8 . . ?
C01D C01A C018 122.5(6) . . ?
C01D C01A H01A 118.8 . . ?
C00R C01B C015 117.1(5) . . ?
C00R C01B H01R 121.5 . . ?
C015 C01B H01R 121.5 . . ?
C012 C01C H01S 119.7 . . ?
C01E C01C C012 120.7(5) . . ?
C01E C01C H01S 119.7 . . ?
C00M C01D H01D 121.6 . . ?
C01A C01D C00M 116.9(6) . . ?
C01A C01D H01D 121.6 . . ?
C014 C01E H01T 119.7 . . ?
C01C C01E C014 120.5(5) . . ?
C01C C01E H01T 119.7 . . ?
C00Q C01F H01B 109.5 . . ?
C00Q C01F H01C 109.5 . . ?
C00Q C01F H01E 109.5 . . ?
H01B C01F H01C 109.5 . . ?
H01B C01F H01E 109.5 . . ?
H01C C01F H01E 109.5 . . ?
F002 B01G N009 111.3(3) . . ?
F002 B01G N00E 112.6(4) . . ?
F004 B01G F002 109.8(5) . . ?
F004 B01G N009 112.7(4) . . ?
F004 B01G N00E 113.1(4) . . ?
N00E B01G N009 96.8(4) . . ?
C00N C01H H01U 109.5 . . ?
C00N C01H H01V 109.5 . . ?
C00N C01H H01W 109.5 . . ?
H01U C01H H01V 109.5 . . ?
H01U C01H H01W 109.5 . . ?
H01V C01H H01W 109.5 . . ?
F001 B01I F005 109.7(5) . . ?
F001 B01I N00A 113.2(4) . . ?
F001 B01I N00D 113.3(4) . . ?
F005 B01I N00A 111.7(4) . . ?
F005 B01I N00D 112.2(4) . . ?
N00D B01I N00A 96.1(4) . . ?
C00W C01J H01F 109.5 . . ?
C00W C01J H01G 109.5 . . ?
C00W C01J H01H 109.5 . . ?
H01F C01J H01G 109.5 . . ?
H01F C01J H01H 109.5 . . ?
H01G C01J H01H 109.5 . . ?
F003 B01K N00C 111.5(4) . . ?
F003 B01K N00G 109.6(4) . . ?
F007 B01K F003 107.9(5) . . ?
F007 B01K N00C 111.9(4) . . ?
F007 B01K N00G 109.5(4) . . ?
N00C B01K N00G 106.4(4) . . ?
C01P C01L H01L 119.6 . . ?
C01Q C01L H01L 119.6 . . ?
C01Q C01L C01P 120.8(6) . . ?
C00Z C01M H01X 109.5 . . ?
C00Z C01M H01Y 109.5 . . ?
C00Z C01M H 109.5 . . ?
H01X C01M H01Y 109.5 . . ?
H01X C01M H 109.5 . . ?
H01Y C01M H 109.5 . . ?
F006 B01N N00B 110.9(4) . . ?
F006 B01N N00F 109.4(4) . . ?
F008 B01N F006 108.0(5) . . ?
F008 B01N N00B 112.1(4) . . ?
F008 B01N N00F 109.2(4) . . ?
N00B B01N N00F 107.3(4) . . ?
C011 C01O H01I 109.5 . . ?
C011 C01O H01J 109.5 . . ?
C011 C01O H01K 109.5 . . ?
H01I C01O H01J 109.5 . . ?
H01I C01O H01K 109.5 . . ?
H01J C01O H01K 109.5 . . ?
C013 C01P H01P 120.4 . . ?
C01L C01P C013 119.2(6) . . ?
C01L C01P H01P 120.4 . . ?
C016 C01Q H01Q 119.7 . . ?
C01L C01Q C016 120.6(6) . . ?
C01L C01Q H01Q 119.7 . . ?

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
N009 N00F C00R N00E -1.0(5) . . . . ?
N009 N00F C00R C01B 175.4(4) . . . . ?
N009 N00F B01N F006 -121.7(5) . . . . ?
N009 N00F B01N F008 120.3(5) . . . . ?
N009 N00F B01N N00B -1.3(6) . . . . ?
N009 C00J C00O N00B -1.8(6) . . . . ?
N009 C00J C00O C00Z 178.0(4) . . . . ?
N00A N00G C00M N00D -1.2(5) . . . . ?
N00A N00G C00M C01D 177.5(5) . . . . ?
N00A N00G B01K F003 111.5(5) . . . . ?
N00A N00G B01K F007 -130.4(5) . . . . ?
N00A N00G B01K N00C -9.2(6) . . . . ?
N00A C00K C00U N00C -0.3(6) . . . . ?
N00A C00K C00U C00W -179.9(4) . . . . ?
N00B C00N C010 C00Z 0.4(6) . . . . ?
N00B C00O C00Z C010 -0.5(5) . . . . ?
N00B C00O C00Z C01M 179.3(5) . . . . ?
N00C C00Q C00Y C00W 0.4(5) . . . . ?
N00C C00U C00W C00Y -0.5(5) . . . . ?
N00C C00U C00W C01J 177.0(5) . . . . ?
N00D C00M C01D C01A 1.2(7) . . . . ?
N00D C00T C018 C01A 2.2(8) . . . . ?
N00E C00P C017 C015 4.7(8) . . . . ?
N00E C00R C01B C015 0.7(7) . . . . ?
N00F N009 C00J C00O -2.9(6) . . . . ?
N00F N009 B01G F002 114.7(5) . . . . ?
N00F N009 B01G F004 -121.4(5) . . . . ?
N00F N009 B01G N00E -2.9(4) . . . . ?
N00F C00R C01B C015 -175.4(4) . . . . ?
N00G N00A C00K C00U -2.4(6) . . . . ?
N00G N00A B01I F001 -117.3(5) . . . . ?
N00G N00A B01I F005 118.2(5) . . . . ?
N00G N00A B01I N00D 1.3(4) . . . . ?
N00G C00M C01D C01A -177.3(4) . . . . ?
N00H C00P C017 C015 -175.2(5) . . . . ?
N00I C00T C018 C01A -176.1(5) . . . . ?
C00J N009 N00F C00R -175.7(4) . . . . ?
C00J N009 N00F B01N 4.5(6) . . . . ?
C00J N009 B01G F002 -67.2(6) . . . . ?
C00J N009 B01G F004 56.7(6) . . . . ?
C00J N009 B01G N00E 175.2(4) . . . . ?
C00J C00O C00Z C010 179.7(4) . . . . ?
C00J C00O C00Z C01M -0.5(8) . . . . ?
C00K N00A N00G C00M 179.2(4) . . . . ?
C00K N00A N00G B01K 7.9(6) . . . . ?
C00K N00A B01I F001 63.3(6) . . . . ?
C00K N00A B01I F005 -61.1(7) . . . . ?
C00K N00A B01I N00D -178.0(4) . . . . ?
C00K C00U C00W C00Y 179.1(4) . . . . ?
C00K C00U C00W C01J -3.4(8) . . . . ?
C00L C00X C012 C01C -0.8(9) . . . . ?
C00L C014 C01E C01C -0.1(10) . . . . ?
C00M N00D C00T N00I 176.6(4) . . . . ?
C00M N00D C00T C018 -1.9(7) . . . . ?
C00M N00D B01I F001 116.5(4) . . . . ?
C00M N00D B01I F005 -118.5(4) . . . . ?
C00M N00D B01I N00A -2.0(5) . . . . ?
C00M N00G B01K F003 -58.5(6) . . . . ?
C00M N00G B01K F007 59.7(6) . . . . ?
C00M N00G B01K N00C -179.2(4) . . . . ?
C00N N00B C00O C00J -179.4(4) . . . . ?
C00N N00B C00O C00Z 0.8(5) . . . . ?
C00N N00B B01N F006 -58.4(6) . . . . ?
C00N N00B B01N F008 62.4(6) . . . . ?
C00N N00B B01N N00F -177.8(4) . . . . ?
C00O N00B C00N C010 -0.7(5) . . . . ?
C00O N00B C00N C01H 178.5(4) . . . . ?
C00O N00B B01N F006 116.0(4) . . . . ?
C00O N00B B01N F008 -123.2(4) . . . . ?
C00O N00B B01N N00F -3.5(6) . . . . ?
C00O C00Z C010 C00N 0.1(5) . . . . ?
C00P N00E C00R N00F 177.5(4) . . . . ?
C00P N00E C00R C01B 0.9(6) . . . . ?
C00P N00E B01G F002 67.4(6) . . . . ?
C00P N00E B01G F004 -57.8(6) . . . . ?
C00P N00E B01G N009 -176.1(4) . . . . ?
C00P N00H C00V C00L -78.7(6) . . . . ?
C00P N00H C00V C019 157.1(5) . . . . ?
C00Q N00C C00U C00K -178.9(4) . . . . ?
C00Q N00C C00U C00W 0.8(5) . . . . ?
C00Q N00C B01K F003 62.6(6) . . . . ?
C00Q N00C B01K F007 -58.3(6) . . . . ?
C00Q N00C B01K N00G -177.9(4) . . . . ?
C00R N00E C00P N00H 176.3(4) . . . . ?
C00R N00E C00P C017 -3.6(6) . . . . ?
C00R N00E B01G F002 -114.3(4) . . . . ?
C00R N00E B01G F004 120.5(4) . . . . ?
C00R N00E B01G N009 2.3(4) . . . . ?
C00R N00F B01N F006 58.5(6) . . . . ?
C00R N00F B01N F008 -59.5(6) . . . . ?
C00R N00F B01N N00B 178.9(4) . . . . ?
C00S C013 C01P C01L -0.2(9) . . . . ?
C00S C016 C01Q C01L -1.1(10) . . . . ?
C00T N00D C00M N00G 178.9(4) . . . . ?
C00T N00D C00M C01D 0.1(7) . . . . ?
C00T N00D B01I F001 -59.8(6) . . . . ?
C00T N00D B01I F005 65.2(6) . . . . ?
C00T N00D B01I N00A -178.4(4) . . . . ?
C00T N00I C011 C00S -84.9(6) . . . . ?
C00T N00I C011 C01O 151.2(5) . . . . ?
C00T C018 C01A C01D -0.9(9) . . . . ?
C00U N00C C00Q C00Y -0.7(5) . . . . ?
C00U N00C C00Q C01F 179.9(4) . . . . ?
C00U N00C B01K F003 -113.2(5) . . . . ?
C00U N00C B01K F007 125.9(4) . . . . ?
C00U N00C B01K N00G 6.2(5) . . . . ?
C00U C00W C00Y C00Q 0.1(5) . . . . ?
C00V N00H C00P N00E 169.7(4) . . . . ?
C00V N00H C00P C017 -10.5(8) . . . . ?
C00V C00L C00X C012 178.3(5) . . . . ?
C00V C00L C014 C01E -177.8(6) . . . . ?
C00X C00L C00V N00H 172.6(5) . . . . ?
C00X C00L C00V C019 -65.1(7) . . . . ?
C00X C00L C014 C01E 0.7(9) . . . . ?
C00X C012 C01C C01E 1.4(10) . . . . ?
C011 N00I C00T N00D 168.1(4) . . . . ?
C011 N00I C00T C018 -13.6(8) . . . . ?
C011 C00S C013 C01P 178.8(6) . . . . ?
C011 C00S C016 C01Q -178.1(6) . . . . ?
C012 C01C C01E C014 -1.0(11) . . . . ?
C013 C00S C011 N00I 173.4(5) . . . . ?
C013 C00S C011 C01O -64.1(7) . . . . ?
C013 C00S C016 C01Q 1.2(9) . . . . ?
C014 C00L C00V N00H -9.0(8) . . . . ?
C014 C00L C00V C019 113.3(6) . . . . ?
C014 C00L C00X C012 -0.2(8) . . . . ?
C016 C00S C011 N00I -7.3(8) . . . . ?
C016 C00S C011 C01O 115.3(6) . . . . ?
C016 C00S C013 C01P -0.5(9) . . . . ?
C017 C015 C01B C00R 0.4(8) . . . . ?
C018 C01A C01D C00M -0.8(8) . . . . ?
C01B C015 C017 C00P -3.2(8) . . . . ?
C01F C00Q C00Y C00W 179.7(5) . . . . ?
B01G N009 N00F C00R 2.6(5) . . . . ?
B01G N009 N00F B01N -177.2(4) . . . . ?
B01G N009 C00J C00O 179.1(4) . . . . ?
B01G N00E C00P N00H -5.5(6) . . . . ?
B01G N00E C00P C017 174.6(5) . . . . ?
B01G N00E C00R N00F -1.0(5) . . . . ?
B01G N00E C00R C01B -177.6(4) . . . . ?
C01H C00N C010 C00Z -178.7(5) . . . . ?
B01I N00A N00G C00M -0.2(5) . . . . ?
B01I N00A N00G B01K -171.5(4) . . . . ?
B01I N00A C00K C00U 176.9(4) . . . . ?
B01I N00D C00M N00G 2.2(5) . . . . ?
B01I N00D C00M C01D -176.6(4) . . . . ?
B01I N00D C00T N00I -7.3(7) . . . . ?
B01I N00D C00T C018 174.2(5) . . . . ?
C01J C00W C00Y C00Q -177.3(5) . . . . ?
B01K N00C C00Q C00Y -177.1(4) . . . . ?
B01K N00C C00Q C01F 3.5(7) . . . . ?
B01K N00C C00U C00K -2.3(6) . . . . ?
B01K N00C C00U C00W 177.3(4) . . . . ?
B01K N00G C00M N00D 170.2(4) . . . . ?
B01K N00G C00M C01D -11.1(7) . . . . ?
C01M C00Z C010 C00N -179.7(5) . . . . ?
B01N N00B C00N C010 174.3(4) . . . . ?
B01N N00B C00N C01H -6.5(7) . . . . ?
B01N N00B C00O C00J 5.2(6) . . . . ?
B01N N00B C00O C00Z -174.6(4) . . . . ?
B01N N00F C00R N00E 178.8(4) . . . . ?
B01N N00F C00R C01B -4.7(7) . . . . ?
C01P C01L C01Q C016 0.4(11) . . . . ?
C01Q C01L C01P C013 0.3(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a-S
_database_code_depnum_ccdc_archive 'CCDC 2232685'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H17 B2 F4 N5)'
_chemical_formula_sum            'C36 H34 B4 F8 N10'
_chemical_formula_weight         801.97
_chemical_absolute_configuration rm
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.1853(2)
_cell_length_b                   15.9545(5)
_cell_length_c                   16.8080(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1926.83(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    300
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.7012.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.108
_diffrn_reflns_theta_min         3.820
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3213
_reflns_number_total             3512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 1272 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.100
_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)+(0.0824P)²+0.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00I)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R),
 C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00D)
;
_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
F001 F 0.8677(3) 0.62895(13) 0.37622(10) 0.0873(7) Uani 1 1 d . . . . .
F002 F 0.9142(3) 0.50231(13) 0.43158(13) 0.0852(6) Uani 1 1 d . . . . .
F003 F 0.2889(3) 0.63217(16) 0.60378(12) 0.0821(6) Uani 1 1 d . . . . .
F004 F 0.4781(3) 0.53251(12) 0.65141(10) 0.0821(6) Uani 1 1 d . . . . .
N005 N 0.6237(3) 0.65933(12) 0.60453(11) 0.0470(5) Uani 1 1 d . . . . .
N006 N 0.5033(3) 0.56744(14) 0.51069(12) 0.0521(5) Uani 1 1 d . . . . .
N007 N 0.6810(3) 0.59241(13) 0.48873(11) 0.0495(5) Uani 1 1 d . . . . .
N008 N 0.5227(3) 0.72391(16) 0.71945(12) 0.0591(5) Uani 1 1 d . . . . .
H008 H 0.4325 0.6884 0.7194 0.071 Uiso 1 1 calc R U . . .
N009 N 0.6304(4) 0.52544(14) 0.35835(12) 0.0571(5) Uani 1 1 d . . . . .
C00A C 0.7472(3) 0.64776(14) 0.54425(13) 0.0451(5) Uani 1 1 d . . . . .
C00B C 0.6555(4) 0.71652(16) 0.66402(13) 0.0502(6) Uani 1 1 d . . . . .
C00C C 0.8213(4) 0.76100(16) 0.66308(16) 0.0573(6) Uani 1 1 d . . . . .
H00C H 0.8469 0.8004 0.7024 0.069 Uiso 1 1 calc R U . . .
C00D C 0.6754(4) 0.77765(16) 0.84118(14) 0.0531(6) Uani 1 1 d . . . . .
C00E C 0.9137(4) 0.68976(16) 0.54209(14) 0.0544(6) Uani 1 1 d . . . . .
H00E H 0.9998 0.6809 0.5016 0.065 Uiso 1 1 calc R U . . .
C00F C 0.9470(4) 0.74597(17) 0.60325(16) 0.0591(6) Uani 1 1 d . . . . .
H00F H 1.0595 0.7748 0.6038 0.071 Uiso 1 1 calc R U . . .
C00G C 0.3942(4) 0.53099(18) 0.45953(16) 0.0590(6) Uani 1 1 d . . . . .
H00G H 0.2740 0.5172 0.4753 0.071 Uiso 1 1 calc R U . . .
C00H C 0.4494(5) 0.51148(17) 0.38177(16) 0.0612(7) Uani 1 1 d . . . . .
C00I C 0.5241(4) 0.78997(18) 0.78036(15) 0.0621(7) Uani 1 1 d . . . . .
H00I H 0.5452 0.8438 0.7538 0.075 Uiso 1 1 calc R U . . .
C00J C 0.7233(5) 0.69821(19) 0.86834(17) 0.0686(8) Uani 1 1 d . . . . .
H00J H 0.6643 0.6511 0.8477 0.082 Uiso 1 1 calc R U . . .
C00K C 0.6442(6) 0.5002(2) 0.28196(17) 0.0736(9) Uani 1 1 d . . . . .
H00K H 0.7522 0.5022 0.2516 0.088 Uiso 1 1 calc R U . . .
C00L C 0.7651(5) 0.8463(2) 0.87312(18) 0.0713(8) Uani 1 1 d . . . . .
H00L H 0.7367 0.9000 0.8553 0.086 Uiso 1 1 calc R U . . .
C00M C 0.9437(5) 0.7558(3) 0.95769(18) 0.0840(10) Uani 1 1 d . . . . .
H00M H 1.0333 0.7479 0.9969 0.101 Uiso 1 1 calc R U . . .
C00N C 0.8572(6) 0.6896(2) 0.92539(19) 0.0854(11) Uani 1 1 d . . . . .
H00N H 0.8894 0.6361 0.9424 0.102 Uiso 1 1 calc R U . . .
C00O C 0.8998(6) 0.8345(3) 0.9328(2) 0.0875(11) Uani 1 1 d . . . . .
H00O H 0.9589 0.8806 0.9554 0.105 Uiso 1 1 calc R U . . .
B00P B 0.4593(5) 0.5964(2) 0.59762(17) 0.0570(7) Uani 1 1 d . . . . .
B00Q B 0.7827(5) 0.56144(19) 0.41228(17) 0.0537(7) Uani 1 1 d . . . . .
C00R C 0.4739(6) 0.4711(2) 0.2556(2) 0.0854(10) Uani 1 1 d . . . . .
H00R H 0.4471 0.4510 0.2049 0.102 Uiso 1 1 calc R U . . .
C00S C 0.3320(6) 0.7923(3) 0.8190(2) 0.0885(12) Uani 1 1 d . . . . .
H00A H 0.2387 0.7991 0.7786 0.133 Uiso 1 1 calc R U . . .
H00B H 0.3257 0.8384 0.8556 0.133 Uiso 1 1 calc R U . . .
H00D H 0.3106 0.7408 0.8471 0.133 Uiso 1 1 calc R U . . .
C00T C 0.3511(6) 0.4772(2) 0.3182(2) 0.0802(10) Uani 1 1 d . . . . .
H00T H 0.2265 0.4614 0.3181 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 B00Q 1.379(4) . ?
F002 B00Q 1.374(4) . ?
F003 B00P 1.355(4) . ?
F004 B00P 1.369(4) . ?
N005 C00A 1.360(3) . ?
N005 C00B 1.373(3) . ?
N005 B00P 1.555(4) . ?
N006 N007 1.388(3) . ?
N006 C00G 1.301(4) . ?
N006 B00P 1.564(4) . ?
N007 C00A 1.370(3) . ?
N007 B00Q 1.559(3) . ?
N008 H008 0.8600 . ?
N008 C00B 1.339(3) . ?
N008 C00I 1.469(3) . ?
N009 C00H 1.377(4) . ?
N009 C00K 1.349(4) . ?
N009 B00Q 1.533(4) . ?
C00A C00E 1.372(4) . ?
C00B C00C 1.387(4) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.373(4) . ?
C00D C00I 1.505(4) . ?
C00D C00J 1.390(4) . ?
C00D C00L 1.380(4) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.385(4) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00H 1.401(4) . ?
C00H C00T 1.392(4) . ?
C00I H00I 0.9800 . ?
C00I C00S 1.526(5) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.365(5) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.382(5) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.407(5) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.340(6) . ?
C00M C00O 1.360(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.377(5) . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00D 0.9600 . ?
C00T H00T 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A N005 C00B 121.6(2) . . ?
C00A N005 B00P 110.6(2) . . ?
C00B N005 B00P 127.6(2) . . ?
N007 N006 B00P 110.5(2) . . ?
C00G N006 N007 120.5(2) . . ?
C00G N006 B00P 128.9(2) . . ?
N006 N007 B00Q 124.0(2) . . ?
C00A N007 N006 108.9(2) . . ?
C00A N007 B00Q 127.1(2) . . ?
C00B N008 H008 118.6 . . ?
C00B N008 C00I 122.9(2) . . ?
C00I N008 H008 118.6 . . ?
C00H N009 B00Q 124.5(2) . . ?
C00K N009 C00H 107.1(3) . . ?
C00K N009 B00Q 128.5(3) . . ?
N005 C00A N007 111.6(2) . . ?
N005 C00A C00E 121.5(2) . . ?
N007 C00A C00E 126.9(2) . . ?
N005 C00B C00C 118.3(2) . . ?
N008 C00B N005 116.5(2) . . ?
N008 C00B C00C 125.1(2) . . ?
C00B C00C H00C 120.5 . . ?
C00F C00C C00B 119.0(2) . . ?
C00F C00C H00C 120.5 . . ?
C00J C00D C00I 121.4(3) . . ?
C00L C00D C00I 119.8(2) . . ?
C00L C00D C00J 118.7(3) . . ?
C00A C00E H00E 121.7 . . ?
C00A C00E C00F 116.6(2) . . ?
C00F C00E H00E 121.7 . . ?
C00C C00F C00E 122.9(3) . . ?
C00C C00F H00F 118.5 . . ?
C00E C00F H00F 118.5 . . ?
N006 C00G H00G 118.5 . . ?
N006 C00G C00H 123.1(3) . . ?
C00H C00G H00G 118.5 . . ?
N009 C00H C00G 119.9(3) . . ?
N009 C00H C00T 108.9(3) . . ?
C00T C00H C00G 131.2(3) . . ?
N008 C00I C00D 112.6(2) . . ?
N008 C00I H00I 108.2 . . ?
N008 C00I C00S 107.9(3) . . ?
C00D C00I H00I 108.2 . . ?
C00D C00I C00S 111.6(2) . . ?
C00S C00I H00I 108.2 . . ?
C00D C00J H00J 120.1 . . ?
C00N C00J C00D 119.8(3) . . ?
C00N C00J H00J 120.1 . . ?
N009 C00K H00K 125.0 . . ?
N009 C00K C00R 109.9(3) . . ?
C00R C00K H00K 125.0 . . ?
C00D C00L H00L 120.3 . . ?
C00D C00L C00O 119.4(3) . . ?
C00O C00L H00L 120.3 . . ?
C00N C00M H00M 120.2 . . ?
C00N C00M C00O 119.7(3) . . ?
C00O C00M H00M 120.2 . . ?
C00J C00N H00N 118.9 . . ?
C00M C00N C00J 122.1(3) . . ?
C00M C00N H00N 118.9 . . ?
C00L C00O H00O 119.9 . . ?
C00M C00O C00L 120.2(3) . . ?
C00M C00O H00O 119.9 . . ?
F003 B00P F004 110.6(3) . . ?
F003 B00P N005 114.1(3) . . ?
F003 B00P N006 112.2(2) . . ?
F004 B00P N005 110.9(2) . . ?
F004 B00P N006 112.2(3) . . ?
N005 B00P N006 96.2(2) . . ?
F001 B00Q N007 108.8(2) . . ?
F001 B00Q N009 110.4(2) . . ?
F002 B00Q F001 109.6(3) . . ?
F002 B00Q N007 110.2(2) . . ?
F002 B00Q N009 111.9(2) . . ?
N009 B00Q N007 105.8(2) . . ?
C00K C00R H00R 126.3 . . ?
C00T C00R C00K 107.3(3) . . ?
C00T C00R H00R 126.3 . . ?
C00I C00S H00A 109.5 . . ?
C00I C00S H00B 109.5 . . ?
C00I C00S H00D 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00D 109.5 . . ?
H00B C00S H00D 109.5 . . ?
C00H C00T H00T 126.6 . . ?
C00R C00T C00H 106.8(3) . . ?
C00R C00T H00T 126.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N005 C00A C00E C00F -1.6(4) . . . . ?
N005 C00B C00C C00F -0.3(4) . . . . ?
N006 N007 C00A N005 2.0(3) . . . . ?
N006 N007 C00A C00E -176.6(2) . . . . ?
N006 N007 B00Q F001 136.4(3) . . . . ?
N006 N007 B00Q F002 -103.4(3) . . . . ?
N006 N007 B00Q N009 17.8(3) . . . . ?
N006 C00G C00H N009 4.7(4) . . . . ?
N006 C00G C00H C00T -176.2(3) . . . . ?
N007 N006 C00G C00H 2.8(4) . . . . ?
N007 N006 B00P F003 133.6(2) . . . . ?
N007 N006 B00P F004 -101.1(3) . . . . ?
N007 N006 B00P N005 14.5(3) . . . . ?
N007 C00A C00E C00F 176.9(2) . . . . ?
N008 C00B C00C C00F 178.8(3) . . . . ?
N009 C00H C00T C00R -0.5(4) . . . . ?
N009 C00K C00R C00T -1.0(4) . . . . ?
C00A N005 C00B N008 178.7(2) . . . . ?
C00A N005 C00B C00C -2.2(3) . . . . ?
C00A N005 B00P F003 -131.0(2) . . . . ?
C00A N005 B00P F004 103.3(3) . . . . ?
C00A N005 B00P N006 -13.3(3) . . . . ?
C00A N007 B00Q F001 -42.9(4) . . . . ?
C00A N007 B00Q F002 77.2(3) . . . . ?
C00A N007 B00Q N009 -161.6(2) . . . . ?
C00A C00E C00F C00C -0.9(4) . . . . ?
C00B N005 C00A N007 -175.5(2) . . . . ?
C00B N005 C00A C00E 3.2(3) . . . . ?
C00B N005 B00P F003 53.1(3) . . . . ?
C00B N005 B00P F004 -72.6(4) . . . . ?
C00B N005 B00P N006 170.8(2) . . . . ?
C00B N008 C00I C00D -70.2(3) . . . . ?
C00B N008 C00I C00S 166.2(3) . . . . ?
C00B C00C C00F C00E 1.9(4) . . . . ?
C00D C00J C00N C00M 1.1(6) . . . . ?
C00D C00L C00O C00M 1.3(5) . . . . ?
C00G N006 N007 C00A 163.9(2) . . . . ?
C00G N006 N007 B00Q -15.6(4) . . . . ?
C00G N006 B00P F003 -41.2(4) . . . . ?
C00G N006 B00P F004 84.1(4) . . . . ?
C00G N006 B00P N005 -160.3(3) . . . . ?
C00G C00H C00T C00R -179.7(3) . . . . ?
C00H N009 C00K C00R 0.6(4) . . . . ?
C00H N009 B00Q F001 -127.8(3) . . . . ?
C00H N009 B00Q F002 109.8(3) . . . . ?
C00H N009 B00Q N007 -10.2(3) . . . . ?
C00I N008 C00B N005 -171.4(2) . . . . ?
C00I N008 C00B C00C 9.5(4) . . . . ?
C00I C00D C00J C00N -177.9(3) . . . . ?
C00I C00D C00L C00O 176.8(3) . . . . ?
C00J C00D C00I N008 -37.7(4) . . . . ?
C00J C00D C00I C00S 83.8(4) . . . . ?
C00J C00D C00L C00O -0.9(5) . . . . ?
C00K N009 C00H C00G 179.2(3) . . . . ?
C00K N009 C00H C00T -0.1(3) . . . . ?
C00K N009 B00Q F001 53.6(4) . . . . ?
C00K N009 B00Q F002 -68.8(4) . . . . ?
C00K N009 B00Q N007 171.2(3) . . . . ?
C00K C00R C00T C00H 0.9(4) . . . . ?
C00L C00D C00I N008 144.6(3) . . . . ?
C00L C00D C00I C00S -93.9(4) . . . . ?
C00L C00D C00J C00N -0.2(5) . . . . ?
C00N C00M C00O C00L -0.4(6) . . . . ?
C00O C00M C00N C00J -0.8(6) . . . . ?
B00P N005 C00A N007 8.3(3) . . . . ?
B00P N005 C00A C00E -173.0(2) . . . . ?
B00P N005 C00B N008 -5.8(4) . . . . ?
B00P N005 C00B C00C 173.4(2) . . . . ?
B00P N006 N007 C00A -11.4(3) . . . . ?
B00P N006 N007 B00Q 169.1(2) . . . . ?
B00P N006 C00G C00H 177.2(3) . . . . ?
B00Q N007 C00A N005 -178.5(2) . . . . ?
B00Q N007 C00A C00E 2.8(4) . . . . ?
B00Q N009 C00H C00G 0.4(4) . . . . ?
B00Q N009 C00H C00T -179.0(3) . . . . ?
B00Q N009 C00K C00R 179.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.181 0.469 0.600 8.5 1.1 ?
2 0.181 0.969 0.900 8.5 1.1 ?
3 0.319 0.031 0.400 8.5 1.1 ?
4 0.681 0.531 0.100 8.5 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a-R
_database_code_depnum_ccdc_archive 'CCDC 2232686'
loop_
_audit_author_name
_audit_author_address
'Changjiang Yu'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 B2 F4 N5'
_chemical_formula_sum            'C18 H17 B2 F4 N5'
_chemical_formula_weight         400.98
_chemical_absolute_configuration rm
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.1889(7)
_cell_length_b                   15.9463(16)
_cell_length_c                   16.8015(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1926.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5079
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      50.55
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7652
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.4997.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21597
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        65.997
_diffrn_reflns_theta_max         65.997
_diffrn_reflns_theta_min         5.265
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   Cu
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2358
_reflns_number_total             3329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 816 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      0.954
_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)+(0.1011P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00I)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00D)
;
_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
F001 F 0.8681(5) 0.6287(2) 0.62388(16) 0.0991(11) Uani 1 1 d . . . . .
F002 F 0.9145(4) 0.5021(2) 0.5685(2) 0.0974(10) Uani 1 1 d . . . . .
F003 F 0.2883(3) 0.6323(2) 0.39623(19) 0.0930(10) Uani 1 1 d . . . . .
F004 F 0.4780(5) 0.5325(2) 0.34856(16) 0.0936(9) Uani 1 1 d . . . . .
N005 N 0.6238(4) 0.6597(2) 0.3956(2) 0.0565(8) Uani 1 1 d . . . . .
N006 N 0.5020(5) 0.5675(2) 0.4893(2) 0.0620(9) Uani 1 1 d . . . . .
N007 N 0.6819(4) 0.5924(2) 0.5114(2) 0.0593(9) Uani 1 1 d . . . . .
N008 N 0.5217(5) 0.7239(3) 0.2804(2) 0.0704(10) Uani 1 1 d . . . . .
H008 H 0.4317 0.6884 0.2805 0.084 Uiso 1 1 calc R U . . .
N009 N 0.6294(5) 0.5260(2) 0.6415(2) 0.0671(10) Uani 1 1 d . . . . .
C00A C 0.7479(5) 0.6482(3) 0.4565(2) 0.0561(10) Uani 1 1 d . . . . .
C00B C 0.6558(6) 0.7167(3) 0.3360(3) 0.0616(10) Uani 1 1 d . . . . .
C00C C 0.8215(6) 0.7610(3) 0.3365(3) 0.0696(12) Uani 1 1 d . . . . .
H00C H 0.8472 0.8001 0.2969 0.084 Uiso 1 1 calc R U . . .
C00D C 0.6743(6) 0.7774(3) 0.1589(3) 0.0615(10) Uani 1 1 d . . . . .
C00E C 0.9142(6) 0.6903(3) 0.4581(3) 0.0642(11) Uani 1 1 d . . . . .
H00E H 1.0003 0.6817 0.4985 0.077 Uiso 1 1 calc R U . . .
C00F C 0.9480(6) 0.7461(3) 0.3969(3) 0.0700(12) Uani 1 1 d . . . . .
H00F H 1.0605 0.7749 0.3963 0.084 Uiso 1 1 calc R U . . .
C00G C 0.4487(7) 0.5114(3) 0.6178(3) 0.0714(12) Uani 1 1 d . . . . .
C00H C 0.3939(6) 0.5311(3) 0.5406(3) 0.0692(12) Uani 1 1 d . . . . .
H00H H 0.2736 0.5175 0.5249 0.083 Uiso 1 1 calc R U . . .
C00I C 0.5233(6) 0.7901(3) 0.2198(2) 0.0694(12) Uani 1 1 d . . . . .
H00I H 0.5444 0.8440 0.2464 0.083 Uiso 1 1 calc R U . . .
C00J C 0.7225(8) 0.6986(3) 0.1326(3) 0.0801(14) Uani 1 1 d . . . . .
H00J H 0.6651 0.6515 0.1541 0.096 Uiso 1 1 calc R U . . .
C00K C 0.6434(8) 0.5004(4) 0.7185(3) 0.0852(15) Uani 1 1 d . . . . .
H00K H 0.7511 0.5024 0.7491 0.102 Uiso 1 1 calc R U . . .
C00L C 0.9442(8) 0.7560(5) 0.0428(3) 0.0924(18) Uani 1 1 d . . . . .
H00L H 1.0356 0.7484 0.0043 0.111 Uiso 1 1 calc R U . . .
C00M C 0.7643(8) 0.8461(4) 0.1268(3) 0.0832(15) Uani 1 1 d . . . . .
H00M H 0.7356 0.8998 0.1445 0.100 Uiso 1 1 calc R U . . .
C00N C 0.8570(9) 0.6895(4) 0.0739(3) 0.0950(18) Uani 1 1 d . . . . .
H00N H 0.8873 0.6361 0.0559 0.114 Uiso 1 1 calc R U . . .
B00O B 0.4595(7) 0.5962(4) 0.4022(3) 0.0668(13) Uani 1 1 d . . . . .
C00P C 0.8998(8) 0.8346(5) 0.0671(4) 0.0985(19) Uani 1 1 d . . . . .
H00P H 0.9585 0.8808 0.0445 0.118 Uiso 1 1 calc R U . . .
C00Q C 0.4723(9) 0.4707(4) 0.7444(3) 0.0954(17) Uani 1 1 d . . . . .
H00Q H 0.4450 0.4501 0.7949 0.114 Uiso 1 1 calc R U . . .
C00R C 0.3319(7) 0.7923(5) 0.1806(3) 0.099(2) Uani 1 1 d . . . . .
H00A H 0.3111 0.7407 0.1526 0.148 Uiso 1 1 calc R U . . .
H00B H 0.3262 0.8383 0.1439 0.148 Uiso 1 1 calc R U . . .
H00D H 0.2381 0.7992 0.2207 0.148 Uiso 1 1 calc R U . . .
B00S B 0.7807(7) 0.5612(4) 0.5877(3) 0.0647(13) Uani 1 1 d . . . . .
C00T C 0.3515(9) 0.4775(4) 0.6821(3) 0.0912(17) Uani 1 1 d . . . . .
H00T H 0.2266 0.4622 0.6824 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 B00S 1.387(6) . ?
F002 B00S 1.385(6) . ?
F003 B00O 1.363(6) . ?
F004 B00O 1.364(7) . ?
N005 C00A 1.370(5) . ?
N005 C00B 1.372(6) . ?
N005 B00O 1.560(6) . ?
N006 N007 1.403(4) . ?
N006 C00H 1.297(5) . ?
N006 B00O 1.564(6) . ?
N007 C00A 1.367(5) . ?
N007 B00S 1.548(6) . ?
N008 H008 0.8600 . ?
N008 C00B 1.347(5) . ?
N008 C00I 1.467(6) . ?
N009 C00G 1.379(6) . ?
N009 C00K 1.360(6) . ?
N009 B00S 1.522(7) . ?
C00A C00E 1.371(6) . ?
C00B C00C 1.386(6) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.383(6) . ?
C00D C00I 1.506(6) . ?
C00D C00J 1.377(7) . ?
C00D C00M 1.381(7) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.381(6) . ?
C00F H00F 0.9300 . ?
C00G C00H 1.393(6) . ?
C00G C00T 1.395(6) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9800 . ?
C00I C00R 1.526(7) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.389(7) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.388(8) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.339(9) . ?
C00L C00P 1.356(9) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.409(7) . ?
C00N H00N 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.364(8) . ?
C00R H00A 0.9600 . ?
C00R H00B 0.9600 . ?
C00R H00D 0.9600 . ?
C00T H00T 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A N005 C00B 121.6(3) . . ?
C00A N005 B00O 110.7(4) . . ?
C00B N005 B00O 127.5(4) . . ?
N007 N006 B00O 110.2(3) . . ?
C00H N006 N007 120.2(4) . . ?
C00H N006 B00O 129.5(4) . . ?
N006 N007 B00S 123.5(4) . . ?
C00A N007 N006 109.1(3) . . ?
C00A N007 B00S 127.5(3) . . ?
C00B N008 H008 118.8 . . ?
C00B N008 C00I 122.5(4) . . ?
C00I N008 H008 118.8 . . ?
C00G N009 B00S 124.4(4) . . ?
C00K N009 C00G 107.0(4) . . ?
C00K N009 B00S 128.6(4) . . ?
N005 C00A C00E 121.1(4) . . ?
N007 C00A N005 111.4(3) . . ?
N007 C00A C00E 127.5(4) . . ?
N005 C00B C00C 118.5(4) . . ?
N008 C00B N005 116.3(4) . . ?
N008 C00B C00C 125.2(4) . . ?
C00B C00C H00C 120.6 . . ?
C00F C00C C00B 118.8(4) . . ?
C00F C00C H00C 120.6 . . ?
C00J C00D C00I 121.4(5) . . ?
C00J C00D C00M 118.8(5) . . ?
C00M C00D C00I 119.8(5) . . ?
C00A C00E H00E 121.5 . . ?
C00A C00E C00F 117.0(4) . . ?
C00F C00E H00E 121.5 . . ?
C00C C00F H00F 118.6 . . ?
C00E C00F C00C 122.7(4) . . ?
C00E C00F H00F 118.6 . . ?
N009 C00G C00H 119.8(4) . . ?
N009 C00G C00T 108.3(4) . . ?
C00H C00G C00T 131.9(5) . . ?
N006 C00H C00G 123.4(4) . . ?
N006 C00H H00H 118.3 . . ?
C00G C00H H00H 118.3 . . ?
N008 C00I C00D 112.4(4) . . ?
N008 C00I H00I 108.4 . . ?
N008 C00I C00R 108.0(4) . . ?
C00D C00I H00I 108.4 . . ?
C00D C00I C00R 111.1(4) . . ?
C00R C00I H00I 108.4 . . ?
C00D C00J H00J 120.1 . . ?
C00D C00J C00N 119.8(5) . . ?
C00N C00J H00J 120.1 . . ?
N009 C00K H00K 125.2 . . ?
N009 C00K C00Q 109.6(5) . . ?
C00Q C00K H00K 125.2 . . ?
C00N C00L H00L 119.9 . . ?
C00N C00L C00P 120.3(5) . . ?
C00P C00L H00L 119.9 . . ?
C00D C00M H00M 120.1 . . ?
C00D C00M C00P 119.9(6) . . ?
C00P C00M H00M 120.1 . . ?
C00J C00N H00N 119.3 . . ?
C00L C00N C00J 121.4(6) . . ?
C00L C00N H00N 119.3 . . ?
F003 B00O F004 110.7(4) . . ?
F003 B00O N005 113.9(5) . . ?
F003 B00O N006 111.6(4) . . ?
F004 B00O N005 111.3(4) . . ?
F004 B00O N006 112.4(5) . . ?
N005 B00O N006 96.2(3) . . ?
C00L C00P C00M 119.8(6) . . ?
C00L C00P H00P 120.1 . . ?
C00M C00P H00P 120.1 . . ?
C00K C00Q H00Q 126.4 . . ?
C00T C00Q C00K 107.2(5) . . ?
C00T C00Q H00Q 126.4 . . ?
C00I C00R H00A 109.5 . . ?
C00I C00R H00B 109.5 . . ?
C00I C00R H00D 109.5 . . ?
H00A C00R H00B 109.5 . . ?
H00A C00R H00D 109.5 . . ?
H00B C00R H00D 109.5 . . ?
F001 B00S N007 108.8(4) . . ?
F001 B00S N009 110.5(4) . . ?
F002 B00S F001 108.4(4) . . ?
F002 B00S N007 110.1(4) . . ?
F002 B00S N009 112.5(4) . . ?
N009 B00S N007 106.4(4) . . ?
C00G C00T H00T 126.1 . . ?
C00Q C00T C00G 107.8(5) . . ?
C00Q C00T H00T 126.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N005 C00A C00E C00F 1.7(6) . . . . ?
N005 C00B C00C C00F 0.0(7) . . . . ?
N006 N007 C00A N005 -2.8(5) . . . . ?
N006 N007 C00A C00E 176.8(4) . . . . ?
N006 N007 B00S F001 -136.9(4) . . . . ?
N006 N007 B00S F002 104.5(5) . . . . ?
N006 N007 B00S N009 -17.8(6) . . . . ?
N007 N006 C00H C00G -2.8(7) . . . . ?
N007 N006 B00O F003 -133.9(4) . . . . ?
N007 N006 B00O F004 100.9(4) . . . . ?
N007 N006 B00O N005 -15.2(5) . . . . ?
N007 C00A C00E C00F -177.8(4) . . . . ?
N008 C00B C00C C00F -179.0(4) . . . . ?
N009 C00G C00H N006 -3.9(8) . . . . ?
N009 C00G C00T C00Q -0.6(7) . . . . ?
N009 C00K C00Q C00T 0.6(7) . . . . ?
C00A N005 C00B N008 -178.4(4) . . . . ?
C00A N005 C00B C00C 2.4(6) . . . . ?
C00A N005 B00O F003 130.6(4) . . . . ?
C00A N005 B00O F004 -103.4(5) . . . . ?
C00A N005 B00O N006 13.6(4) . . . . ?
C00A N007 B00S F001 41.4(6) . . . . ?
C00A N007 B00S F002 -77.2(6) . . . . ?
C00A N007 B00S N009 160.5(4) . . . . ?
C00A C00E C00F C00C 0.8(7) . . . . ?
C00B N005 C00A N007 176.2(4) . . . . ?
C00B N005 C00A C00E -3.4(6) . . . . ?
C00B N005 B00O F003 -53.9(6) . . . . ?
C00B N005 B00O F004 72.2(6) . . . . ?
C00B N005 B00O N006 -170.8(4) . . . . ?
C00B N008 C00I C00D 70.5(6) . . . . ?
C00B N008 C00I C00R -166.7(4) . . . . ?
C00B C00C C00F C00E -1.7(7) . . . . ?
C00D C00J C00N C00L 1.1(9) . . . . ?
C00D C00M C00P C00L -1.5(8) . . . . ?
C00G N009 C00K C00Q -0.9(6) . . . . ?
C00G N009 B00S F001 129.1(5) . . . . ?
C00G N009 B00S F002 -109.6(5) . . . . ?
C00G N009 B00S N007 11.1(6) . . . . ?
C00H N006 N007 C00A -163.5(4) . . . . ?
C00H N006 N007 B00S 15.0(6) . . . . ?
C00H N006 B00O F003 41.5(7) . . . . ?
C00H N006 B00O F004 -83.7(6) . . . . ?
C00H N006 B00O N005 160.2(5) . . . . ?
C00H C00G C00T C00Q 179.9(6) . . . . ?
C00I N008 C00B N005 171.1(4) . . . . ?
C00I N008 C00B C00C -9.9(7) . . . . ?
C00I C00D C00J C00N 177.3(5) . . . . ?
C00I C00D C00M C00P -177.1(4) . . . . ?
C00J C00D C00I N008 36.7(6) . . . . ?
C00J C00D C00I C00R -84.4(6) . . . . ?
C00J C00D C00M C00P 1.4(7) . . . . ?
C00K N009 C00G C00H -179.5(5) . . . . ?
C00K N009 C00G C00T 0.9(6) . . . . ?
C00K N009 B00S F001 -53.5(7) . . . . ?
C00K N009 B00S F002 67.8(7) . . . . ?
C00K N009 B00S N007 -171.5(5) . . . . ?
C00K C00Q C00T C00G 0.0(7) . . . . ?
C00M C00D C00I N008 -144.8(4) . . . . ?
C00M C00D C00I C00R 94.1(6) . . . . ?
C00M C00D C00J C00N -1.1(7) . . . . ?
C00N C00L C00P C00M 1.5(9) . . . . ?
B00O N005 C00A N007 -8.0(5) . . . . ?
B00O N005 C00A C00E 172.5(4) . . . . ?
B00O N005 C00B N008 6.5(7) . . . . ?
B00O N005 C00B C00C -172.7(4) . . . . ?
B00O N006 N007 C00A 12.3(5) . . . . ?
B00O N006 N007 B00S -169.1(4) . . . . ?
B00O N006 C00H C00G -177.7(5) . . . . ?
C00P C00L C00N C00J -1.3(9) . . . . ?
B00S N007 C00A N005 178.7(4) . . . . ?
B00S N007 C00A C00E -1.7(7) . . . . ?
B00S N009 C00G C00H -1.6(7) . . . . ?
B00S N009 C00G C00T 178.8(5) . . . . ?
B00S N009 C00K C00Q -178.7(5) . . . . ?
C00T C00G C00H N006 175.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.181 0.469 0.400 8.5 1.1 ?
2 0.181 0.969 0.100 8.5 1.1 ?
3 0.319 0.031 0.600 8.5 1.1 ?
4 0.681 0.531 0.900 8.5 1.1 ?

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