# Electronic Supplementary Material (ESI) for ChemComm.
# 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_h2
_database_code_depnum_ccdc_archive 'CCDC 2216840'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H47 Al N3 O2, C3 H7'
_chemical_formula_sum            'C35 H54 Al N3 O2'
_chemical_formula_weight         575.79
_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'
Al Al 0.2130 0.2455 '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'
O O 0.0492 0.0322 '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                   11.2692(7)
_cell_length_b                   13.0648(8)
_cell_length_c                   13.0788(8)
_cell_angle_alpha                90.535(4)
_cell_angle_beta                 100.124(4)
_cell_angle_gamma                113.696(4)
_cell_volume                     1728.94(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.73
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1369 before and 0.0863 after correction.
The Ratio of minimum to maximum transmission is 0.8365.
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    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40050
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.797
_diffrn_reflns_theta_max         66.797
_diffrn_reflns_theta_min         3.446
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4265
_reflns_number_total             6124
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.006
_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)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: HH(0.05)
 Fixed X: HH(0.086699)
 Fixed Y: HH(0.620001)
 Fixed Z: HH(0.7307)
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00L(H00L), C00P(H00P)
3.b Secondary CH2 refined with riding coordinates:
 C00R(H00N,H00O), C013(H01M,H01N), C015(H01O,H01P)
3.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00J(H00J), C00M(H00M), C00Q(H00Q), C00S(H00S),
 C00T(H00T)
3.d Idealised Me refined as rotating group:
 C00C(H00A,H00C,H00D), C00O(H00F,H00G,H00H), C00U(H00R,H00U,H00V), C00V(H00W,
 H00X,H00Y), C00W(H00Z,H,HA), C00X(H00,HB,HC), C00Y(H1,HD,HE), C00Z(H2,HF,HG),
 C010(H01A,H01B,H01C), C011(H01J,H01K,H01L), C012(H01D,H01E,H01F), C014(H01G,
 H01H,H01I)
;
_atom_sites_solution_hydrogens   mixed
_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
Al01 Al 0.17085(7) 0.60333(6) 0.64953(5) 0.02655(18) Uani 1 1 d . . . . .
O002 O 0.18858(16) 0.48751(14) 0.57620(12) 0.0329(4) Uani 1 1 d . . . . .
O003 O 0.10430(18) 0.34803(16) 0.44458(15) 0.0441(5) Uani 1 1 d . . . . .
N004 N 0.31477(19) 0.60078(16) 0.76106(14) 0.0283(4) Uani 1 1 d . . . . .
N005 N -0.00653(19) 0.45308(16) 0.46737(14) 0.0275(4) Uani 1 1 d . . . . .
N006 N 0.28363(18) 0.73887(16) 0.59911(15) 0.0283(4) Uani 1 1 d . . . . .
C007 C 0.0975(2) 0.4322(2) 0.49813(18) 0.0309(5) Uani 1 1 d . . . . .
C008 C 0.4415(2) 0.6518(2) 0.75747(18) 0.0310(5) Uani 1 1 d . . . . .
C009 C 0.2283(2) 0.8061(2) 0.53667(19) 0.0319(5) Uani 1 1 d . . . . .
C00A C 0.2771(2) 0.5406(2) 0.85022(18) 0.0334(5) Uani 1 1 d . . . . .
C00B C 0.4870(2) 0.7283(2) 0.6832(2) 0.0340(5) Uani 1 1 d . . . . .
H00B H 0.576325 0.749415 0.676791 0.041 Uiso 1 1 calc R U . . .
C00C C 0.5457(3) 0.6362(2) 0.8371(2) 0.0404(6) Uani 1 1 d . . . . .
H00A H 0.520589 0.631033 0.905563 0.061 Uiso 1 1 calc R U . . .
H00C H 0.630699 0.700391 0.840704 0.061 Uiso 1 1 calc R U . . .
H00D H 0.553594 0.567149 0.816951 0.061 Uiso 1 1 calc R U . . .
C00D C 0.4161(2) 0.7764(2) 0.61827(19) 0.0334(5) Uani 1 1 d . . . . .
C00E C 0.1401(3) 0.9468(2) 0.4195(2) 0.0453(7) Uani 1 1 d . . . . .
H00E H 0.112703 0.996506 0.379434 0.054 Uiso 1 1 calc R U . . .
C00F C 0.1968(3) 0.8844(2) 0.5874(2) 0.0392(6) Uani 1 1 d . . . . .
C00G C 0.2083(2) 0.7926(2) 0.4272(2) 0.0363(6) Uani 1 1 d . . . . .
C00H C 0.2609(2) 0.4277(2) 0.8542(2) 0.0386(6) Uani 1 1 d . . . . .
C00I C 0.2096(3) 0.8954(2) 0.7050(2) 0.0440(7) Uani 1 1 d . . . . .
H00I H 0.213785 0.825238 0.731717 0.053 Uiso 1 1 calc R U . . .
C00J C 0.1660(3) 0.8658(2) 0.3703(2) 0.0424(6) Uani 1 1 d . . . . .
H00J H 0.154765 0.859978 0.296443 0.051 Uiso 1 1 calc R U . . .
C00K C 0.2944(3) 0.3662(2) 0.7729(2) 0.0429(6) Uani 1 1 d . . . . .
H00K H 0.330414 0.419485 0.720441 0.051 Uiso 1 1 calc R U . . .
C00L C 0.2763(3) 0.7189(3) 0.9314(2) 0.0433(6) Uani 1 1 d . . . . .
H00L H 0.288256 0.741759 0.859820 0.052 Uiso 1 1 calc R U . . .
C00M C 0.1541(3) 0.9553(2) 0.5261(2) 0.0444(7) Uani 1 1 d . . . . .
H00M H 0.134423 1.010130 0.558895 0.053 Uiso 1 1 calc R U . . .
C00N C 0.2520(3) 0.5962(2) 0.93116(19) 0.0396(6) Uani 1 1 d . . . . .
C00O C 0.4997(3) 0.8824(2) 0.5740(2) 0.0470(7) Uani 1 1 d . . . . .
H00F H 0.452431 0.888081 0.505305 0.070 Uiso 1 1 calc R U . . .
H00G H 0.583701 0.879850 0.567015 0.070 Uiso 1 1 calc R U . . .
H00H H 0.517109 0.947896 0.620920 0.070 Uiso 1 1 calc R U . . .
C00P C 0.2303(3) 0.7024(3) 0.3692(2) 0.0446(7) Uani 1 1 d . . . . .
H00P H 0.241860 0.649111 0.420311 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.2155(3) 0.3725(3) 0.9397(2) 0.0515(8) Uani 1 1 d . . . . .
H00Q H 0.201976 0.296093 0.943433 0.062 Uiso 1 1 calc R U . . .
C00R C 0.2334(3) 0.3459(3) 0.4557(2) 0.0536(8) Uani 1 1 d . . . . .
H00N H 0.223056 0.270808 0.429545 0.064 Uiso 1 1 calc R U . . .
H00O H 0.275510 0.358768 0.530464 0.064 Uiso 1 1 calc R U . . .
C00S C 0.1901(3) 0.4258(3) 1.0184(3) 0.0587(9) Uani 1 1 d . . . . .
H00S H 0.159362 0.386208 1.075637 0.070 Uiso 1 1 calc R U . . .
C00T C 0.2088(3) 0.5368(3) 1.0151(2) 0.0563(8) Uani 1 1 d . . . . .
H00T H 0.191947 0.573059 1.070597 0.068 Uiso 1 1 calc R U . . .
C00U C 0.1731(3) 0.2650(2) 0.7158(3) 0.0569(8) Uani 1 1 d . . . . .
H00R H 0.133482 0.213693 0.766550 0.085 Uiso 1 1 calc R U . . .
H00U H 0.199843 0.225897 0.666181 0.085 Uiso 1 1 calc R U . . .
H00V H 0.108294 0.290646 0.678243 0.085 Uiso 1 1 calc R U . . .
C00V C 0.4007(3) 0.3258(3) 0.8224(3) 0.0582(8) Uani 1 1 d . . . . .
H00W H 0.477143 0.389226 0.862201 0.087 Uiso 1 1 calc R U . . .
H00X H 0.428407 0.294363 0.767356 0.087 Uiso 1 1 calc R U . . .
H00Y H 0.364211 0.267943 0.869140 0.087 Uiso 1 1 calc R U . . .
C00W C 0.1124(3) 0.6360(3) 0.2830(2) 0.0525(7) Uani 1 1 d . . . . .
H00Z H 0.030923 0.612240 0.310717 0.079 Uiso 1 1 calc R U . . .
H H 0.122003 0.569783 0.256893 0.079 Uiso 1 1 calc R U . . .
HA H 0.108325 0.683320 0.225931 0.079 Uiso 1 1 calc R U . . .
C00X C 0.4035(3) 0.7928(3) 1.0076(2) 0.0561(8) Uani 1 1 d . . . . .
H00 H 0.397130 0.769395 1.078107 0.084 Uiso 1 1 calc R U . . .
HB H 0.415573 0.871375 1.006638 0.084 Uiso 1 1 calc R U . . .
HC H 0.478993 0.784970 0.986757 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.0893(4) 0.9051(3) 0.7358(3) 0.0663(9) Uani 1 1 d . . . . .
H1 H 0.086854 0.976591 0.716226 0.100 Uiso 1 1 calc R U . . .
HD H 0.095486 0.901963 0.811253 0.100 Uiso 1 1 calc R U . . .
HE H 0.008430 0.842978 0.699462 0.100 Uiso 1 1 calc R U . . .
C00Z C 0.1601(4) 0.7405(3) 0.9547(3) 0.0637(9) Uani 1 1 d . . . . .
H2 H 0.079875 0.694458 0.904231 0.096 Uiso 1 1 calc R U . . .
HF H 0.178291 0.820026 0.949557 0.096 Uiso 1 1 calc R U . . .
HG H 0.147343 0.720972 1.025324 0.096 Uiso 1 1 calc R U . . .
C010 C 0.3354(4) 0.9926(4) 0.7571(3) 0.0816(12) Uani 1 1 d . . . . .
H01A H 0.411782 0.981127 0.742494 0.122 Uiso 1 1 calc R U . . .
H01B H 0.339644 0.997108 0.832575 0.122 Uiso 1 1 calc R U . . .
H01C H 0.336395 1.062555 0.730014 0.122 Uiso 1 1 calc R U . . .
C011 C 0.7210(4) 0.9727(3) 0.8683(3) 0.0750(11) Uani 1 1 d . . . . .
H01J H 0.744015 0.969022 0.799958 0.113 Uiso 1 1 calc R U . . .
H01K H 0.731718 1.049156 0.887000 0.113 Uiso 1 1 calc R U . . .
H01L H 0.628979 0.920378 0.865611 0.113 Uiso 1 1 calc R U . . .
C012 C 0.3530(4) 0.7486(4) 0.3200(3) 0.0861(13) Uani 1 1 d . . . . .
H01D H 0.348498 0.807226 0.275285 0.129 Uiso 1 1 calc R U . . .
H01E H 0.356797 0.687816 0.278152 0.129 Uiso 1 1 calc R U . . .
H01F H 0.432315 0.780417 0.375135 0.129 Uiso 1 1 calc R U . . .
C013 C 0.9538(4) 1.0156(3) 0.9616(3) 0.0697(10) Uani 1 1 d . . . . .
H01M H 0.966229 1.092777 0.982873 0.084 Uiso 1 1 calc R U . . .
H01N H 0.978703 1.016806 0.892553 0.084 Uiso 1 1 calc R U . . .
C014 C 0.3214(4) 0.4336(4) 0.3967(4) 0.0839(13) Uani 1 1 d . . . . .
H01G H 0.276400 0.425432 0.323932 0.126 Uiso 1 1 calc R U . . .
H01H H 0.403836 0.424108 0.399513 0.126 Uiso 1 1 calc R U . . .
H01I H 0.341333 0.508399 0.428417 0.126 Uiso 1 1 calc R U . . .
C015 C 0.8119(4) 0.9407(3) 0.9502(3) 0.0750(11) Uani 1 1 d . . . . .
H01O H 0.785485 0.941761 1.018373 0.090 Uiso 1 1 calc R U . . .
H01P H 0.799310 0.862986 0.931128 0.090 Uiso 1 1 calc R U . . .
HH H 0.086699 0.620001 0.730700 0.050 Uiso 1 1 d . 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
Al01 O002 1.8796(17) . ?
Al01 N004 1.9930(19) . ?
Al01 N005 2.048(2) 2_566 ?
Al01 N006 1.922(2) . ?
Al01 HH 1.6091(7) . ?
O002 C007 1.281(3) . ?
O003 C007 1.334(3) . ?
O003 C00R 1.448(3) . ?
N004 C008 1.321(3) . ?
N004 C00A 1.443(3) . ?
N005 N005 1.430(4) 2_566 ?
N005 C007 1.305(3) . ?
N006 C009 1.449(3) . ?
N006 C00D 1.345(3) . ?
C008 C00B 1.410(3) . ?
C008 C00C 1.507(3) . ?
C009 C00F 1.406(4) . ?
C009 C00G 1.407(4) . ?
C00A C00H 1.414(4) . ?
C00A C00N 1.409(4) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.388(3) . ?
C00C H00A 0.9800 . ?
C00C H00C 0.9800 . ?
C00C H00D 0.9800 . ?
C00D C00O 1.517(4) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.385(4) . ?
C00E C00M 1.374(4) . ?
C00F C00I 1.519(4) . ?
C00F C00M 1.403(3) . ?
C00G C00J 1.397(3) . ?
C00G C00P 1.520(4) . ?
C00H C00K 1.511(4) . ?
C00H C00Q 1.397(4) . ?
C00I H00I 1.0000 . ?
C00I C00Y 1.532(4) . ?
C00I C010 1.511(5) . ?
C00J H00J 0.9500 . ?
C00K H00K 1.0000 . ?
C00K C00U 1.531(4) . ?
C00K C00V 1.542(4) . ?
C00L H00L 1.0000 . ?
C00L C00N 1.514(4) . ?
C00L C00X 1.532(4) . ?
C00L C00Z 1.525(4) . ?
C00M H00M 0.9500 . ?
C00N C00T 1.394(4) . ?
C00O H00F 0.9800 . ?
C00O H00G 0.9800 . ?
C00O H00H 0.9800 . ?
C00P H00P 1.0000 . ?
C00P C00W 1.523(4) . ?
C00P C012 1.529(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.370(5) . ?
C00R H00N 0.9900 . ?
C00R H00O 0.9900 . ?
C00R C014 1.504(6) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.381(5) . ?
C00T H00T 0.9500 . ?
C00U H00R 0.9800 . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00V H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W H 0.9800 . ?
C00W HA 0.9800 . ?
C00X H00 0.9800 . ?
C00X HB 0.9800 . ?
C00X HC 0.9800 . ?
C00Y H1 0.9800 . ?
C00Y HD 0.9800 . ?
C00Y HE 0.9800 . ?
C00Z H2 0.9800 . ?
C00Z HF 0.9800 . ?
C00Z HG 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01J 0.9800 . ?
C011 H01K 0.9800 . ?
C011 H01L 0.9800 . ?
C011 C015 1.529(6) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 C013 1.498(8) 2_777 ?
C013 H01M 0.9900 . ?
C013 H01N 0.9900 . ?
C013 C015 1.481(6) . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01O 0.9900 . ?
C015 H01P 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Al01 N004 86.83(8) . . ?
O002 Al01 N005 77.13(7) . 2_566 ?
O002 Al01 N006 104.73(9) . . ?
O002 Al01 HH 139.84(7) . . ?
N004 Al01 N005 159.86(8) . 2_566 ?
N004 Al01 HH 93.82(6) . . ?
N005 Al01 HH 90.78(6) 2_566 . ?
N006 Al01 N004 93.88(8) . . ?
N006 Al01 N005 101.85(8) . 2_566 ?
N006 Al01 HH 115.25(7) . . ?
C007 O002 Al01 118.35(14) . . ?
C007 O003 C00R 116.6(2) . . ?
C008 N004 Al01 123.38(16) . . ?
C008 N004 C00A 118.99(18) . . ?
C00A N004 Al01 117.62(15) . . ?
N005 N005 Al01 113.85(17) 2_566 2_566 ?
C007 N005 Al01 138.28(16) . 2_566 ?
C007 N005 N005 107.7(2) . 2_566 ?
C009 N006 Al01 120.77(15) . . ?
C00D N006 Al01 122.85(16) . . ?
C00D N006 C009 116.37(19) . . ?
O002 C007 O003 120.7(2) . . ?
O002 C007 N005 122.8(2) . . ?
N005 C007 O003 116.5(2) . . ?
N004 C008 C00B 122.0(2) . . ?
N004 C008 C00C 121.4(2) . . ?
C00B C008 C00C 116.5(2) . . ?
C00F C009 N006 118.9(2) . . ?
C00F C009 C00G 121.4(2) . . ?
C00G C009 N006 119.7(2) . . ?
C00H C00A N004 120.9(2) . . ?
C00N C00A N004 118.0(2) . . ?
C00N C00A C00H 121.1(2) . . ?
C008 C00B H00B 116.3 . . ?
C00D C00B C008 127.4(2) . . ?
C00D C00B H00B 116.3 . . ?
C008 C00C H00A 109.5 . . ?
C008 C00C H00C 109.5 . . ?
C008 C00C H00D 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00A C00C H00D 109.5 . . ?
H00C C00C H00D 109.5 . . ?
N006 C00D C00B 124.5(2) . . ?
N006 C00D C00O 120.4(2) . . ?
C00B C00D C00O 115.0(2) . . ?
C00J C00E H00E 120.0 . . ?
C00M C00E H00E 120.0 . . ?
C00M C00E C00J 120.1(2) . . ?
C009 C00F C00I 122.3(2) . . ?
C00M C00F C009 118.0(2) . . ?
C00M C00F C00I 119.7(2) . . ?
C009 C00G C00P 123.0(2) . . ?
C00J C00G C009 117.9(2) . . ?
C00J C00G C00P 119.1(2) . . ?
C00A C00H C00K 123.3(2) . . ?
C00Q C00H C00A 117.6(3) . . ?
C00Q C00H C00K 119.1(3) . . ?
C00F C00I H00I 107.4 . . ?
C00F C00I C00Y 111.8(2) . . ?
C00Y C00I H00I 107.4 . . ?
C010 C00I C00F 112.0(3) . . ?
C010 C00I H00I 107.4 . . ?
C010 C00I C00Y 110.5(3) . . ?
C00E C00J C00G 121.2(3) . . ?
C00E C00J H00J 119.4 . . ?
C00G C00J H00J 119.4 . . ?
C00H C00K H00K 108.3 . . ?
C00H C00K C00U 112.2(3) . . ?
C00H C00K C00V 111.0(2) . . ?
C00U C00K H00K 108.3 . . ?
C00U C00K C00V 108.7(2) . . ?
C00V C00K H00K 108.3 . . ?
C00N C00L H00L 107.4 . . ?
C00N C00L C00X 111.5(2) . . ?
C00N C00L C00Z 112.6(3) . . ?
C00X C00L H00L 107.4 . . ?
C00Z C00L H00L 107.4 . . ?
C00Z C00L C00X 110.2(3) . . ?
C00E C00M C00F 121.2(3) . . ?
C00E C00M H00M 119.4 . . ?
C00F C00M H00M 119.4 . . ?
C00A C00N C00L 121.9(2) . . ?
C00T C00N C00A 118.4(3) . . ?
C00T C00N C00L 119.7(3) . . ?
C00D C00O H00F 109.5 . . ?
C00D C00O H00G 109.5 . . ?
C00D C00O H00H 109.5 . . ?
H00F C00O H00G 109.5 . . ?
H00F C00O H00H 109.5 . . ?
H00G C00O H00H 109.5 . . ?
C00G C00P H00P 107.9 . . ?
C00G C00P C00W 111.8(2) . . ?
C00G C00P C012 113.4(3) . . ?
C00W C00P H00P 107.9 . . ?
C00W C00P C012 107.7(3) . . ?
C012 C00P H00P 107.9 . . ?
C00H C00Q H00Q 119.2 . . ?
C00S C00Q C00H 121.6(3) . . ?
C00S C00Q H00Q 119.2 . . ?
O003 C00R H00N 109.2 . . ?
O003 C00R H00O 109.2 . . ?
O003 C00R C014 111.8(3) . . ?
H00N C00R H00O 107.9 . . ?
C014 C00R H00N 109.2 . . ?
C014 C00R H00O 109.2 . . ?
C00Q C00S H00S 119.8 . . ?
C00Q C00S C00T 120.5(3) . . ?
C00T C00S H00S 119.8 . . ?
C00N C00T H00T 119.6 . . ?
C00S C00T C00N 120.8(3) . . ?
C00S C00T H00T 119.6 . . ?
C00K C00U H00R 109.5 . . ?
C00K C00U H00U 109.5 . . ?
C00K C00U H00V 109.5 . . ?
H00R C00U H00U 109.5 . . ?
H00R C00U H00V 109.5 . . ?
H00U C00U H00V 109.5 . . ?
C00K C00V H00W 109.5 . . ?
C00K C00V H00X 109.5 . . ?
C00K C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00P C00W H00Z 109.5 . . ?
C00P C00W H 109.5 . . ?
C00P C00W HA 109.5 . . ?
H00Z C00W H 109.5 . . ?
H00Z C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00L C00X H00 109.5 . . ?
C00L C00X HB 109.5 . . ?
C00L C00X HC 109.5 . . ?
H00 C00X HB 109.5 . . ?
H00 C00X HC 109.5 . . ?
HB C00X HC 109.5 . . ?
C00I C00Y H1 109.5 . . ?
C00I C00Y HD 109.5 . . ?
C00I C00Y HE 109.5 . . ?
H1 C00Y HD 109.5 . . ?
H1 C00Y HE 109.5 . . ?
HD C00Y HE 109.5 . . ?
C00L C00Z H2 109.5 . . ?
C00L C00Z HF 109.5 . . ?
C00L C00Z HG 109.5 . . ?
H2 C00Z HF 109.5 . . ?
H2 C00Z HG 109.5 . . ?
HF C00Z HG 109.5 . . ?
C00I C010 H01A 109.5 . . ?
C00I C010 H01B 109.5 . . ?
C00I C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
H01J C011 H01K 109.5 . . ?
H01J C011 H01L 109.5 . . ?
H01K C011 H01L 109.5 . . ?
C015 C011 H01J 109.5 . . ?
C015 C011 H01K 109.5 . . ?
C015 C011 H01L 109.5 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
C00P C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C013 C013 H01M 108.4 2_777 . ?
C013 C013 H01N 108.4 2_777 . ?
H01M C013 H01N 107.5 . . ?
C015 C013 C013 115.3(4) . 2_777 ?
C015 C013 H01M 108.4 . . ?
C015 C013 H01N 108.4 . . ?
C00R C014 H01G 109.5 . . ?
C00R C014 H01H 109.5 . . ?
C00R C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C011 C015 H01O 108.8 . . ?
C011 C015 H01P 108.8 . . ?
C013 C015 C011 113.9(3) . . ?
C013 C015 H01O 108.8 . . ?
C013 C015 H01P 108.8 . . ?
H01O C015 H01P 107.7 . . ?

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
Al01 O002 C007 O003 -178.89(18) . . . . ?
Al01 O002 C007 N005 0.2(3) . . . . ?
Al01 N004 C008 C00B 11.1(3) . . . . ?
Al01 N004 C008 C00C -172.66(18) . . . . ?
Al01 N004 C00A C00H 94.5(2) . . . . ?
Al01 N004 C00A C00N -83.0(2) . . . . ?
Al01 N005 C007 O002 177.55(17) 2_566 . . . ?
Al01 N005 C007 O003 -3.3(4) 2_566 . . . ?
Al01 N006 C009 C00F 84.1(3) . . . . ?
Al01 N006 C009 C00G -96.4(2) . . . . ?
Al01 N006 C00D C00B -5.9(4) . . . . ?
Al01 N006 C00D C00O 178.4(2) . . . . ?
N004 Al01 O002 C007 166.02(18) . . . . ?
N004 C008 C00B C00D 12.3(4) . . . . ?
N004 C00A C00H C00K 6.4(4) . . . . ?
N004 C00A C00H C00Q -175.7(2) . . . . ?
N004 C00A C00N C00L -6.1(4) . . . . ?
N004 C00A C00N C00T 176.7(2) . . . . ?
N005 Al01 O002 C007 -1.73(17) 2_566 . . . ?
N005 N005 C007 O002 2.2(3) 2_566 . . . ?
N005 N005 C007 O003 -178.7(2) 2_566 . . . ?
N006 Al01 O002 C007 -100.80(18) . . . . ?
N006 C009 C00F C00I -4.4(4) . . . . ?
N006 C009 C00F C00M 174.6(2) . . . . ?
N006 C009 C00G C00J -174.4(2) . . . . ?
N006 C009 C00G C00P 5.8(4) . . . . ?
C007 O003 C00R C014 -74.6(3) . . . . ?
C008 N004 C00A C00H -86.0(3) . . . . ?
C008 N004 C00A C00N 96.5(3) . . . . ?
C008 C00B C00D N006 -15.6(4) . . . . ?
C008 C00B C00D C00O 160.3(3) . . . . ?
C009 N006 C00D C00B 174.6(2) . . . . ?
C009 N006 C00D C00O -1.1(3) . . . . ?
C009 C00F C00I C00Y -135.5(3) . . . . ?
C009 C00F C00I C010 99.8(3) . . . . ?
C009 C00F C00M C00E 1.6(4) . . . . ?
C009 C00G C00J C00E -2.2(4) . . . . ?
C009 C00G C00P C00W 129.8(3) . . . . ?
C009 C00G C00P C012 -108.2(3) . . . . ?
C00A N004 C008 C00B -168.3(2) . . . . ?
C00A N004 C008 C00C 7.9(3) . . . . ?
C00A C00H C00K C00U -117.9(3) . . . . ?
C00A C00H C00K C00V 120.2(3) . . . . ?
C00A C00H C00Q C00S -1.4(4) . . . . ?
C00A C00N C00T C00S -0.5(4) . . . . ?
C00C C008 C00B C00D -164.1(3) . . . . ?
C00D N006 C009 C00F -96.4(3) . . . . ?
C00D N006 C009 C00G 83.1(3) . . . . ?
C00F C009 C00G C00J 5.1(4) . . . . ?
C00F C009 C00G C00P -174.8(2) . . . . ?
C00G C009 C00F C00I 176.2(3) . . . . ?
C00G C009 C00F C00M -4.8(4) . . . . ?
C00H C00A C00N C00L 176.4(2) . . . . ?
C00H C00A C00N C00T -0.9(4) . . . . ?
C00H C00Q C00S C00T 0.1(5) . . . . ?
C00I C00F C00M C00E -179.4(3) . . . . ?
C00J C00E C00M C00F 1.2(4) . . . . ?
C00J C00G C00P C00W -50.1(3) . . . . ?
C00J C00G C00P C012 71.9(4) . . . . ?
C00K C00H C00Q C00S 176.7(3) . . . . ?
C00L C00N C00T C00S -177.8(3) . . . . ?
C00M C00E C00J C00G -0.9(4) . . . . ?
C00M C00F C00I C00Y 45.5(4) . . . . ?
C00M C00F C00I C010 -79.2(4) . . . . ?
C00N C00A C00H C00K -176.1(2) . . . . ?
C00N C00A C00H C00Q 1.8(4) . . . . ?
C00P C00G C00J C00E 177.7(3) . . . . ?
C00Q C00H C00K C00U 64.2(3) . . . . ?
C00Q C00H C00K C00V -57.7(3) . . . . ?
C00Q C00S C00T C00N 0.9(5) . . . . ?
C00R O003 C007 O002 -19.4(4) . . . . ?
C00R O003 C007 N005 161.5(2) . . . . ?
C00X C00L C00N C00A -103.3(3) . . . . ?
C00X C00L C00N C00T 74.0(3) . . . . ?
C00Z C00L C00N C00A 132.2(3) . . . . ?
C00Z C00L C00N C00T -50.5(3) . . . . ?
C013 C013 C015 C011 -177.9(4) 2_777 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_l2
_database_code_depnum_ccdc_archive 'CCDC 2216845'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-09-20
_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         'C16 H7 B F10 N O2'
_chemical_formula_sum            'C16 H7 B F10 N O2'
_chemical_formula_weight         446.04
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4139(2)
_cell_length_b                   9.7064(3)
_cell_length_c                   10.5352(3)
_cell_angle_alpha                97.826(2)
_cell_angle_beta                 104.572(2)
_cell_angle_gamma                112.363(2)
_cell_volume                     832.20(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2796
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.852
_cell_measurement_theta_min      4.490
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0948 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.8346. 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    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7603
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.059
_diffrn_reflns_theta_min         4.490
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2380
_reflns_number_total             3107
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.059
_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)+(0.0659P)²+0.1989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1337
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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
F5 F 0.24536(19) -0.08983(17) 0.67983(18) 0.0508(4) Uani 1 1 d . . . . .
F10 F 0.76025(18) 0.36291(18) 0.52725(16) 0.0511(4) Uani 1 1 d . . . . .
F4 F -0.02172(19) -0.09421(19) 0.72812(18) 0.0545(4) Uani 1 1 d . . . . .
F1 F 0.34358(19) 0.38400(17) 0.56537(18) 0.0522(4) Uani 1 1 d . . . . .
F3 F -0.10728(19) 0.1389(2) 0.69855(19) 0.0587(5) Uani 1 1 d . . . . .
O2 O 0.44278(19) 0.18165(18) 0.44214(15) 0.0347(4) Uani 1 1 d . . . . .
O1 O 0.4239(2) 0.05001(18) 0.23873(16) 0.0383(4) Uani 1 1 d . . . . .
F9 F 1.0137(2) 0.61897(18) 0.6939(2) 0.0663(5) Uani 1 1 d . . . . .
F2 F 0.0781(2) 0.3784(2) 0.6175(2) 0.0669(5) Uani 1 1 d . . . . .
F6 F 0.5359(2) 0.2992(3) 0.87965(16) 0.0825(7) Uani 1 1 d . . . . .
N1 N 0.4926(2) -0.0238(2) 0.43095(18) 0.0321(4) Uani 1 1 d . . . . .
F8 F 1.0350(2) 0.7121(2) 0.9548(2) 0.0843(7) Uani 1 1 d . . . . .
F7 F 0.7934(3) 0.5522(3) 1.0442(2) 0.1015(9) Uani 1 1 d . . . . .
C1 C 0.4531(2) 0.0702(2) 0.3677(2) 0.0278(4) Uani 1 1 d . . . . .
C5 C 0.3076(3) 0.1483(2) 0.6215(2) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.2080(3) 0.0284(3) 0.6621(2) 0.0337(5) Uani 1 1 d . . . . .
C11 C 0.6331(3) 0.3209(2) 0.6939(2) 0.0335(5) Uani 1 1 d . . . . .
C6 C 0.2561(3) 0.2627(3) 0.6066(2) 0.0379(5) Uani 1 1 d . . . . .
C9 C 0.0698(3) 0.0236(3) 0.6878(2) 0.0384(5) Uani 1 1 d . . . . .
C16 C 0.7615(3) 0.4076(3) 0.6540(2) 0.0364(5) Uani 1 1 d . . . . .
C8 C 0.0255(3) 0.1418(3) 0.6733(2) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.3958(3) 0.1702(3) 0.1760(2) 0.0415(6) Uani 1 1 d . . . . .
H2 H 0.339019 0.215313 0.225077 0.050 Uiso 1 1 calc R . . . .
C7 C 0.1200(3) 0.2632(3) 0.6316(3) 0.0423(6) Uani 1 1 d . . . . .
C15 C 0.8946(3) 0.5389(3) 0.7387(3) 0.0452(6) Uani 1 1 d . . . . .
C12 C 0.6512(3) 0.3753(3) 0.8269(3) 0.0483(6) Uani 1 1 d . . . . .
C14 C 0.9049(3) 0.5863(3) 0.8692(3) 0.0563(8) Uani 1 1 d . . . . .
B1 B 0.4741(3) 0.1703(3) 0.5906(3) 0.0330(5) Uani 1 1 d . . . . .
C13 C 0.7826(4) 0.5052(4) 0.9154(3) 0.0604(8) Uani 1 1 d . . . . .
C3 C 0.5555(4) 0.2933(4) 0.1880(3) 0.0652(9) Uani 1 1 d . . . . .
H3A H 0.624803 0.333825 0.283614 0.098 Uiso 1 1 calc GR . . . .
H3B H 0.539087 0.376792 0.153430 0.098 Uiso 1 1 calc GR . . . .
H3C H 0.608137 0.250739 0.135051 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.2857(4) 0.0859(4) 0.0330(3) 0.0702(10) Uani 1 1 d . . . . .
H4A H 0.340991 0.041287 -0.015093 0.105 Uiso 1 1 calc GR . . . .
H4B H 0.258273 0.157931 -0.013273 0.105 Uiso 1 1 calc GR . . . .
H4C H 0.185771 0.003330 0.034006 0.105 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F5 C10 1.344(3) . ?
F10 C16 1.342(3) . ?
F4 C9 1.341(3) . ?
F1 C6 1.355(3) . ?
F3 C8 1.333(3) . ?
O2 C1 1.297(3) . ?
O2 B1 1.544(3) . ?
O1 C1 1.288(3) . ?
O1 C2 1.492(3) . ?
F9 C15 1.337(3) . ?
F2 C7 1.334(3) . ?
F6 C12 1.356(3) . ?
N1 N1 1.419(4) 2_656 ?
N1 C1 1.308(3) . ?
N1 B1 1.569(3) 2_656 ?
F8 C14 1.346(3) . ?
F7 C13 1.336(4) . ?
C5 C10 1.388(3) . ?
C5 C6 1.383(3) . ?
C5 B1 1.621(3) . ?
C10 C9 1.379(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.372(4) . ?
C11 B1 1.626(3) . ?
C6 C7 1.372(4) . ?
C9 C8 1.376(4) . ?
C16 C15 1.379(3) . ?
C8 C7 1.383(4) . ?
C2 C3 1.483(4) . ?
C2 C4 1.498(4) . ?
C15 C14 1.356(4) . ?
C12 C13 1.379(4) . ?
C14 C13 1.370(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 B1 110.90(17) . . ?
C1 O1 C2 118.16(18) . . ?
N1 N1 B1 109.2(2) 2_656 2_656 ?
C1 N1 N1 107.7(2) . 2_656 ?
C1 N1 B1 143.11(19) . 2_656 ?
O2 C1 N1 116.01(18) . . ?
O1 C1 O2 122.70(19) . . ?
O1 C1 N1 121.27(19) . . ?
C10 C5 B1 128.4(2) . . ?
C6 C5 C10 114.5(2) . . ?
C6 C5 B1 117.1(2) . . ?
F5 C10 C5 120.0(2) . . ?
F5 C10 C9 116.8(2) . . ?
C9 C10 C5 123.2(2) . . ?
C16 C11 B1 122.7(2) . . ?
C12 C11 C16 114.0(2) . . ?
C12 C11 B1 123.3(2) . . ?
F1 C6 C5 119.2(2) . . ?
F1 C6 C7 116.4(2) . . ?
C7 C6 C5 124.3(2) . . ?
F4 C9 C10 120.9(2) . . ?
F4 C9 C8 119.3(2) . . ?
C8 C9 C10 119.8(2) . . ?
F10 C16 C11 119.5(2) . . ?
F10 C16 C15 117.0(2) . . ?
C15 C16 C11 123.5(2) . . ?
F3 C8 C9 120.4(2) . . ?
F3 C8 C7 120.5(2) . . ?
C9 C8 C7 119.1(2) . . ?
O1 C2 C4 105.2(2) . . ?
C3 C2 O1 108.7(2) . . ?
C3 C2 C4 114.6(2) . . ?
F2 C7 C6 121.5(2) . . ?
F2 C7 C8 119.5(2) . . ?
C6 C7 C8 119.0(2) . . ?
F9 C15 C16 120.8(3) . . ?
F9 C15 C14 119.8(2) . . ?
C14 C15 C16 119.4(3) . . ?
F6 C12 C11 120.0(2) . . ?
F6 C12 C13 115.6(2) . . ?
C11 C12 C13 124.5(3) . . ?
F8 C14 C15 120.6(3) . . ?
F8 C14 C13 119.4(3) . . ?
C15 C14 C13 120.0(2) . . ?
O2 B1 N1 96.16(17) . 2_656 ?
O2 B1 C5 105.58(18) . . ?
O2 B1 C11 111.39(18) . . ?
N1 B1 C5 116.72(19) 2_656 . ?
N1 B1 C11 112.23(19) 2_656 . ?
C5 B1 C11 113.17(19) . . ?
F7 C13 C12 121.6(3) . . ?
F7 C13 C14 119.8(3) . . ?
C14 C13 C12 118.6(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_321
_database_code_depnum_ccdc_archive 'CCDC 2216844'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H21 B N O2'
_chemical_formula_sum            'C12 H21 B N O2'
_chemical_formula_weight         222.11
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6054(6)
_cell_length_b                   7.3351(4)
_cell_length_c                   15.1136(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.701(3)
_cell_angle_gamma                90
_cell_volume                     1232.30(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5801
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.50
_cell_measurement_theta_min      5.67
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1628 before and 0.1011 after correction. The Ratio of minimum to maximum transmission is 0.6897. 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    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.15
_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  0.1049
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18243
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.613
_diffrn_reflns_theta_max         66.613
_diffrn_reflns_theta_min         4.262
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1836
_reflns_number_total             2168
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.140
_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)+(0.1045P)²+1.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
3.a Ternary CH refined with riding coordinates:
 C3(H3), C13(H13), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C12(H12A,H12B), C7(H7A,H7B), C11(H11A,H11B),
 C8(H8A,H8B)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_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
O1 O 0.61543(16) 0.7185(3) 0.57158(12) 0.0365(5) Uani 1 1 d . . . . .
O2 O 0.53737(17) 0.6150(3) 0.68394(12) 0.0380(5) Uani 1 1 d . . . . .
N1 N 0.48623(18) 0.4865(3) 0.54235(13) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.5473(2) 0.6092(3) 0.60011(16) 0.0306(6) Uani 1 1 d . . . . .
C3 C 0.6025(2) 0.7572(4) 0.74825(17) 0.0345(6) Uani 1 1 d . . . . .
H3 H 0.596938 0.876612 0.715392 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5821(2) 0.8381(4) 0.40207(18) 0.0388(6) Uani 1 1 d . . . . .
H13 H 0.499311 0.879764 0.400070 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7450(2) 0.5929(5) 0.4699(2) 0.0464(7) Uani 1 1 d . U . . .
H9 H 0.765102 0.482819 0.510494 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5363(3) 0.7670(5) 0.8203(2) 0.0493(8) Uani 1 1 d . . . . .
H4A H 0.451700 0.797254 0.790657 0.074 Uiso 1 1 calc R U . . .
H4B H 0.572658 0.861318 0.865628 0.074 Uiso 1 1 calc R U . . .
H4C H 0.541326 0.648898 0.851453 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7398(3) 0.5397(4) 0.3720(2) 0.0486(8) Uani 1 1 d . . . . .
H10A H 0.822688 0.511593 0.370443 0.058 Uiso 1 1 calc R U . . .
H10B H 0.692414 0.425911 0.356551 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6702(3) 0.9937(4) 0.4403(2) 0.0486(8) Uani 1 1 d . . . . .
H6A H 0.656342 1.038639 0.498111 0.058 Uiso 1 1 calc R U . . .
H6B H 0.652792 1.095401 0.395291 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5807(3) 0.7775(4) 0.3056(2) 0.0483(8) Uani 1 1 d . . . . .
H12A H 0.509073 0.699589 0.280561 0.058 Uiso 1 1 calc R U . . .
H12B H 0.570735 0.887077 0.265877 0.058 Uiso 1 1 calc R U . . .
C2 C 0.7328(3) 0.7014(5) 0.7872(2) 0.0470(7) Uani 1 1 d . . . . .
H2A H 0.737098 0.581899 0.816962 0.071 Uiso 1 1 calc R U . . .
H2B H 0.775119 0.791772 0.832770 0.071 Uiso 1 1 calc R U . . .
H2C H 0.770664 0.694434 0.737079 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8058(3) 0.9401(6) 0.4606(2) 0.0598(8) Uani 1 1 d . U . . .
H7A H 0.855588 1.035524 0.499915 0.072 Uiso 1 1 calc R U . . .
H7B H 0.826667 0.937431 0.401541 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6874(3) 0.6767(5) 0.2976(2) 0.0560(8) Uani 1 1 d . . . . .
H11A H 0.750751 0.766422 0.296677 0.067 Uiso 1 1 calc R U . . .
H11B H 0.665408 0.612707 0.237400 0.067 Uiso 1 1 calc R U . . .
B1 B 0.6161(2) 0.6678(4) 0.47045(18) 0.0318(6) Uani 1 1 d . . . . .
C8 C 0.8391(3) 0.7473(6) 0.5107(2) 0.0591(7) Uani 1 1 d . U . . .
H8A H 0.918683 0.708575 0.505712 0.071 Uiso 1 1 calc R U . . .
H8B H 0.845980 0.762088 0.577135 0.071 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
O1 C1 1.284(3) . ?
O1 B1 1.575(3) . ?
O2 C1 1.306(3) . ?
O2 C3 1.477(3) . ?
N1 N1 1.420(4) 3_666 ?
N1 C1 1.311(3) . ?
N1 B1 1.611(3) 3_666 ?
C3 H3 1.0000 . ?
C3 C4 1.503(4) . ?
C3 C2 1.514(4) . ?
C13 H13 1.0000 . ?
C13 C6 1.531(4) . ?
C13 C12 1.520(4) . ?
C13 B1 1.597(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(4) . ?
C9 B1 1.596(4) . ?
C9 C8 1.571(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.500(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.564(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.476(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.598(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 B1 110.69(19) . . ?
C1 O2 C3 119.38(19) . . ?
N1 N1 B1 109.8(2) 3_666 3_666 ?
C1 N1 N1 106.6(2) . 3_666 ?
C1 N1 B1 143.2(2) . 3_666 ?
O1 C1 O2 122.7(2) . . ?
O1 C1 N1 118.2(2) . . ?
O2 C1 N1 119.1(2) . . ?
O2 C3 H3 110.1 . . ?
O2 C3 C4 103.8(2) . . ?
O2 C3 C2 109.3(2) . . ?
C4 C3 H3 110.1 . . ?
C4 C3 C2 113.1(2) . . ?
C2 C3 H3 110.1 . . ?
C6 C13 H13 108.4 . . ?
C6 C13 B1 109.0(2) . . ?
C12 C13 H13 108.4 . . ?
C12 C13 C6 113.7(2) . . ?
C12 C13 B1 108.9(2) . . ?
B1 C13 H13 108.4 . . ?
C10 C9 H9 109.2 . . ?
C10 C9 B1 108.6(2) . . ?
C10 C9 C8 113.4(3) . . ?
B1 C9 H9 109.2 . . ?
C8 C9 H9 109.2 . . ?
C8 C9 B1 107.3(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 C9 116.9(3) . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C13 C6 H6A 108.7 . . ?
C13 C6 H6B 108.7 . . ?
C13 C6 C7 114.3(3) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C11 C12 C13 116.6(3) . . ?
C11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.1(3) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
C12 C11 C10 116.3(3) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
O1 B1 N1 94.22(17) . 3_666 ?
O1 B1 C13 112.0(2) . . ?
O1 B1 C9 110.6(2) . . ?
C13 B1 N1 115.8(2) . 3_666 ?
C9 B1 N1 114.7(2) . 3_666 ?
C9 B1 C13 108.9(2) . . ?
C9 C8 C7 113.9(3) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?

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
N1 N1 C1 O1 -0.9(4) 3_666 . . . ?
N1 N1 C1 O2 179.6(2) 3_666 . . . ?
C1 O1 B1 N1 6.1(2) . . . 3_666 ?
C1 O1 B1 C13 126.1(2) . . . . ?
C1 O1 B1 C9 -112.2(2) . . . . ?
C1 O2 C3 C4 159.5(2) . . . . ?
C1 O2 C3 C2 -79.5(3) . . . . ?
C3 O2 C1 O1 2.7(4) . . . . ?
C3 O2 C1 N1 -177.8(2) . . . . ?
C13 C6 C7 C8 -43.3(4) . . . . ?
C13 C12 C11 C10 40.3(4) . . . . ?
C9 C10 C11 C12 -40.1(4) . . . . ?
C10 C9 B1 O1 178.0(2) . . . . ?
C10 C9 B1 N1 73.0(3) . . . 3_666 ?
C10 C9 B1 C13 -58.6(3) . . . . ?
C10 C9 C8 C7 66.6(4) . . . . ?
C6 C13 C12 C11 71.5(3) . . . . ?
C6 C13 B1 O1 57.2(3) . . . . ?
C6 C13 B1 N1 163.7(2) . . . 3_666 ?
C6 C13 B1 C9 -65.4(3) . . . . ?
C6 C7 C8 C9 43.2(4) . . . . ?
C12 C13 C6 C7 -67.6(3) . . . . ?
C12 C13 B1 O1 -178.3(2) . . . . ?
C12 C13 B1 N1 -71.8(3) . . . 3_666 ?
C12 C13 B1 C9 59.1(3) . . . . ?
B1 O1 C1 O2 175.5(2) . . . . ?
B1 O1 C1 N1 -4.0(3) . . . . ?
B1 N1 C1 O1 -172.6(3) 3_666 . . . ?
B1 N1 C1 O2 7.9(5) 3_666 . . . ?
B1 C13 C6 C7 54.1(3) . . . . ?
B1 C13 C12 C11 -50.3(3) . . . . ?
B1 C9 C10 C11 49.3(3) . . . . ?
B1 C9 C8 C7 -53.3(3) . . . . ?
C8 C9 C10 C11 -69.8(4) . . . . ?
C8 C9 B1 O1 -59.1(3) . . . . ?
C8 C9 B1 N1 -164.1(2) . . . 3_666 ?
C8 C9 B1 C13 64.3(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_1
_database_code_depnum_ccdc_archive 'CCDC 2216944'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H2 B Cl3 F10 N O2'
_chemical_formula_sum            'C15 H2 B Cl3 F10 N O2'
_chemical_formula_weight         535.34
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   10.4303(11)
_cell_length_b                   15.7714(15)
_cell_length_c                   11.0532(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.294(6)
_cell_angle_gamma                90
_cell_volume                     1776.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.14
_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  0.0742
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12157
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2083
_reflns_number_total             3090
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.024
_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)+(0.0431P)²+2.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
2. Restrained distances
 C30-C32 \\sim C30-C32A
 with sigma of 0.02
 C30-Cl2 \\sim C30-Cl2A
 with sigma of 0.04
 C32-Cl1 \\sim C32A-Cl1A
 with sigma of 0.02
 C32-Cl3 \\sim C32A-Cl3A
 with sigma of 0.02
 C32-Cl2 \\sim C32A-Cl2A
 with sigma of 0.02
 Cl1-Cl3 \\sim Cl1A-Cl3A
 with sigma of 0.04
 Cl3-Cl2 \\sim Cl3A-Cl2A
 with sigma of 0.04
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.04
 C30-Cl1 \\sim C30-Cl1A
 with sigma of 0.04
 C30-Cl3 \\sim C30-Cl3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C32A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H30C)=Sof(H30D)=Sof(Cl2A)=Sof(C32A)=Sof(Cl3A)=Sof(Cl1A)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(C32)=Sof(Cl1)=Sof(Cl3)=Sof(Cl2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30(H30C,H30D)
;
_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
F4 F 0.4600(2) -0.16316(15) 0.5925(2) 0.0322(6) Uani 1 1 d . . . . .
F5 F 0.4640(2) 0.01903(16) 0.1830(2) 0.0378(7) Uani 1 1 d . . . . .
F6 F 0.3279(3) 0.09453(16) -0.0182(2) 0.0430(7) Uani 1 1 d . . . . .
O1 O 0.2952(3) -0.01637(18) 0.5010(3) 0.0282(7) Uani 1 1 d . . . . .
F8 F 0.0739(3) -0.01353(18) 0.3319(2) 0.0426(7) Uani 1 1 d . . . . .
F9 F 0.2092(2) -0.16466(15) 0.1803(2) 0.0328(6) Uani 1 1 d . . . . .
O2 O 0.3604(3) 0.07003(18) 0.6680(3) 0.0293(7) Uani 1 1 d . . . . .
F11 F 0.0657(3) 0.11839(16) -0.0487(2) 0.0450(7) Uani 1 1 d . . . . .
F12 F 0.3207(3) -0.41908(15) 0.3937(3) 0.0460(8) Uani 1 1 d . . . . .
F13 F 0.4490(3) -0.33257(16) 0.5965(2) 0.0424(7) Uani 1 1 d . . . . .
F14 F 0.2023(3) -0.33278(16) 0.1867(2) 0.0431(7) Uani 1 1 d . . . . .
F15 F -0.0579(3) 0.06687(18) 0.1321(3) 0.0474(8) Uani 1 1 d . . . . .
C16 C 0.3846(4) 0.0269(2) 0.5752(3) 0.0179(9) Uani 1 1 d . . . . .
N1 N 0.5032(3) 0.0246(2) 0.5540(3) 0.0257(8) Uani 1 1 d . . . . .
C18 C 0.2717(4) -0.2027(3) 0.2863(4) 0.0236(9) Uani 1 1 d . . . . .
C19 C 0.2657(4) -0.2905(3) 0.2865(4) 0.0284(10) Uani 1 1 d . . . . .
C20 C 0.2771(4) -0.0014(2) 0.2675(4) 0.0223(9) Uani 1 1 d . . . . .
C21 C 0.3347(4) 0.0283(2) 0.1741(4) 0.0228(9) Uani 1 1 d . . . . .
C22 C 0.3261(5) -0.3343(2) 0.3912(5) 0.0317(11) Uani 1 1 d . . . . .
C23 C 0.3953(4) -0.2035(3) 0.4886(4) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.3367(4) -0.1551(2) 0.3859(4) 0.0199(9) Uani 1 1 d . . . . .
C25 C 0.1441(4) 0.0137(3) 0.2489(4) 0.0264(10) Uani 1 1 d . . . . .
C26 C 0.0716(4) 0.0548(3) 0.1454(4) 0.0297(11) Uani 1 1 d . . . . .
C27 C 0.2647(4) 0.0676(3) 0.0685(4) 0.0270(10) Uani 1 1 d . . . . .
C28 C 0.1334(5) 0.0808(3) 0.0548(4) 0.0300(11) Uani 1 1 d . . . . .
C29 C 0.3906(4) -0.2904(3) 0.4933(4) 0.0292(10) Uani 1 1 d . . . . .
C30 C 0.2233(4) 0.0876(3) 0.6707(4) 0.0241(10) Uani 1 1 d D . . . .
H30A H 0.208301 0.079849 0.755446 0.029 Uiso 0.916(3) 1 calc R U P A 1
H30B H 0.164458 0.048616 0.614217 0.029 Uiso 0.916(3) 1 calc R U P A 1
H30C H 0.218633 0.094517 0.758630 0.029 Uiso 0.084(3) 1 calc R U P A 2
H30D H 0.172481 0.035952 0.640371 0.029 Uiso 0.084(3) 1 calc R U P A 2
B1 B 0.3502(5) -0.0528(3) 0.3905(4) 0.0246(11) Uani 1 1 d . . . . .
C32 C 0.1964(6) 0.1791(3) 0.6289(5) 0.0253(11) Uani 0.916(3) 1 d D . P A 1
Cl1 Cl 0.20821(15) 0.19065(8) 0.47191(12) 0.0389(4) Uani 0.916(3) 1 d D . P A 1
Cl3 Cl 0.31088(13) 0.24871(7) 0.72016(11) 0.0358(4) Uani 0.916(3) 1 d D . P A 1
Cl2 Cl 0.03649(15) 0.20538(10) 0.64437(19) 0.0439(4) Uani 0.916(3) 1 d D . P A
1
Cl2A Cl 0.088(2) 0.2103(10) 0.7168(16) 0.043(5) Uani 0.084(3) 1 d D . P A 2
C32A C 0.152(2) 0.1614(13) 0.6012(18) 0.04(2) Uani 0.084(3) 1 d D U P A 2
Cl3A Cl 0.2790(14) 0.2174(8) 0.5570(14) 0.037(4) Uani 0.084(3) 1 d D . P A 2
Cl1A Cl 0.0285(12) 0.1341(10) 0.4720(11) 0.041(5) Uani 0.084(3) 1 d 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
F4 C23 1.360(5) . ?
F5 C21 1.339(5) . ?
F6 C27 1.343(5) . ?
O1 C16 1.297(5) . ?
O1 B1 1.565(6) . ?
F8 C25 1.360(5) . ?
F9 C18 1.355(5) . ?
O2 C16 1.300(4) . ?
O2 C30 1.463(5) . ?
F11 C28 1.348(5) . ?
F12 C22 1.339(5) . ?
F13 C29 1.349(5) . ?
F14 C19 1.337(5) . ?
F15 C26 1.340(5) . ?
C16 N1 1.308(5) . ?
N1 N1 1.412(6) 3_656 ?
N1 B1 1.586(6) 3_656 ?
C18 C19 1.386(6) . ?
C18 C24 1.385(6) . ?
C19 C22 1.380(7) . ?
C20 C21 1.382(6) . ?
C20 C25 1.379(6) . ?
C20 B1 1.626(6) . ?
C21 C27 1.385(6) . ?
C22 C29 1.372(7) . ?
C23 C24 1.397(6) . ?
C23 C29 1.373(6) . ?
C24 B1 1.618(6) . ?
C25 C26 1.390(6) . ?
C26 C28 1.364(6) . ?
C27 C28 1.362(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C32 1.523(6) . ?
C30 C32A 1.503(19) . ?
C32 Cl1 1.775(5) . ?
C32 Cl3 1.771(7) . ?
C32 Cl2 1.762(5) . ?
Cl2A C32A 1.743(19) . ?
C32A Cl3A 1.75(2) . ?
C32A Cl1A 1.760(18) . ?

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
C16 O1 B1 110.7(3) . . ?
C16 O2 C30 118.0(3) . . ?
O1 C16 O2 122.7(4) . . ?
O1 C16 N1 116.9(3) . . ?
O2 C16 N1 120.4(4) . . ?
C16 N1 N1 106.9(4) . 3_656 ?
C16 N1 B1 142.5(3) . 3_656 ?
N1 N1 B1 110.5(4) 3_656 3_656 ?
F9 C18 C19 115.5(4) . . ?
F9 C18 C24 120.7(4) . . ?
C24 C18 C19 123.8(4) . . ?
F14 C19 C18 120.8(4) . . ?
F14 C19 C22 120.0(4) . . ?
C22 C19 C18 119.2(4) . . ?
C21 C20 B1 126.3(4) . . ?
C25 C20 C21 114.4(4) . . ?
C25 C20 B1 119.2(4) . . ?
F5 C21 C20 120.0(3) . . ?
F5 C21 C27 116.9(4) . . ?
C20 C21 C27 123.1(4) . . ?
F12 C22 C19 120.2(4) . . ?
F12 C22 C29 120.2(4) . . ?
C29 C22 C19 119.6(4) . . ?
F4 C23 C24 118.9(3) . . ?
F4 C23 C29 116.8(4) . . ?
C29 C23 C24 124.3(4) . . ?
C18 C24 C23 113.9(4) . . ?
C18 C24 B1 126.2(4) . . ?
C23 C24 B1 120.0(3) . . ?
F8 C25 C20 121.0(4) . . ?
F8 C25 C26 115.2(4) . . ?
C20 C25 C26 123.8(4) . . ?
F15 C26 C25 121.1(4) . . ?
F15 C26 C28 119.9(4) . . ?
C28 C26 C25 119.0(4) . . ?
F6 C27 C21 119.5(4) . . ?
F6 C27 C28 120.5(4) . . ?
C28 C27 C21 119.9(4) . . ?
F11 C28 C26 120.7(4) . . ?
F11 C28 C27 119.6(4) . . ?
C27 C28 C26 119.6(4) . . ?
F13 C29 C22 120.1(4) . . ?
F13 C29 C23 120.7(4) . . ?
C22 C29 C23 119.2(4) . . ?
O2 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
O2 C30 H30C 107.0 . . ?
O2 C30 H30D 107.0 . . ?
O2 C30 C32 106.9(3) . . ?
O2 C30 C32A 121.2(9) . . ?
H30A C30 H30B 108.6 . . ?
H30C C30 H30D 106.8 . . ?
C32 C30 H30A 110.3 . . ?
C32 C30 H30B 110.3 . . ?
C32A C30 H30C 107.0 . . ?
C32A C30 H30D 107.0 . . ?
O1 B1 N1 94.5(3) . 3_656 ?
O1 B1 C20 106.5(3) . . ?
O1 B1 C24 110.3(3) . . ?
N1 B1 C20 115.2(3) 3_656 . ?
N1 B1 C24 111.3(3) 3_656 . ?
C24 B1 C20 116.6(3) . . ?
C30 C32 Cl1 110.3(3) . . ?
C30 C32 Cl3 110.9(4) . . ?
C30 C32 Cl2 108.1(3) . . ?
Cl3 C32 Cl1 108.3(3) . . ?
Cl2 C32 Cl1 109.6(3) . . ?
Cl2 C32 Cl3 109.6(3) . . ?
C30 C32A Cl2A 101.2(12) . . ?
C30 C32A Cl3A 102.1(12) . . ?
C30 C32A Cl1A 115.0(14) . . ?
Cl2A C32A Cl3A 114.5(14) . . ?
Cl2A C32A Cl1A 112.0(14) . . ?
Cl3A C32A Cl1A 111.3(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F4 C23 C24 C18 -179.0(3) . . . . ?
F4 C23 C24 B1 1.8(6) . . . . ?
F4 C23 C29 F13 -0.6(6) . . . . ?
F4 C23 C29 C22 179.8(4) . . . . ?
F5 C21 C27 F6 -0.3(5) . . . . ?
F5 C21 C27 C28 -178.5(4) . . . . ?
F6 C27 C28 F11 2.4(6) . . . . ?
F6 C27 C28 C26 -178.4(4) . . . . ?
O1 C16 N1 N1 2.8(5) . . . 3_656 ?
O1 C16 N1 B1 -172.8(5) . . . 3_656 ?
F8 C25 C26 F15 1.0(6) . . . . ?
F8 C25 C26 C28 -177.1(4) . . . . ?
F9 C18 C19 F14 0.5(6) . . . . ?
F9 C18 C19 C22 -179.6(4) . . . . ?
F9 C18 C24 C23 179.5(3) . . . . ?
F9 C18 C24 B1 -1.3(6) . . . . ?
O2 C16 N1 N1 -178.2(4) . . . 3_656 ?
O2 C16 N1 B1 6.3(7) . . . 3_656 ?
O2 C30 C32 Cl1 65.5(4) . . . . ?
O2 C30 C32 Cl3 -54.5(4) . . . . ?
O2 C30 C32 Cl2 -174.7(3) . . . . ?
O2 C30 C32A Cl2A -128.9(11) . . . . ?
O2 C30 C32A Cl3A -10.5(15) . . . . ?
O2 C30 C32A Cl1A 110.2(12) . . . . ?
F12 C22 C29 F13 0.1(6) . . . . ?
F12 C22 C29 C23 179.8(4) . . . . ?
F14 C19 C22 F12 -0.5(6) . . . . ?
F14 C19 C22 C29 -179.8(4) . . . . ?
F15 C26 C28 F11 -0.3(6) . . . . ?
F15 C26 C28 C27 -179.4(4) . . . . ?
C16 O1 B1 N1 7.6(4) . . . 3_656 ?
C16 O1 B1 C20 -110.3(3) . . . . ?
C16 O1 B1 C24 122.2(4) . . . . ?
C16 O2 C30 C32 -101.9(4) . . . . ?
C16 O2 C30 C32A -83.8(10) . . . . ?
C18 C19 C22 F12 179.5(4) . . . . ?
C18 C19 C22 C29 0.2(6) . . . . ?
C18 C24 B1 O1 123.4(4) . . . . ?
C18 C24 B1 N1 -133.2(4) . . . 3_656 ?
C18 C24 B1 C20 1.7(6) . . . . ?
C19 C18 C24 C23 -0.7(6) . . . . ?
C19 C18 C24 B1 178.5(4) . . . . ?
C19 C22 C29 F13 179.4(4) . . . . ?
C19 C22 C29 C23 -0.9(6) . . . . ?
C20 C21 C27 F6 -179.9(4) . . . . ?
C20 C21 C27 C28 1.9(6) . . . . ?
C20 C25 C26 F15 179.4(4) . . . . ?
C20 C25 C26 C28 1.2(6) . . . . ?
C21 C20 C25 F8 178.6(3) . . . . ?
C21 C20 C25 C26 0.3(6) . . . . ?
C21 C20 B1 O1 138.6(4) . . . . ?
C21 C20 B1 N1 35.4(6) . . . 3_656 ?
C21 C20 B1 C24 -97.8(5) . . . . ?
C21 C27 C28 F11 -179.4(3) . . . . ?
C21 C27 C28 C26 -0.2(6) . . . . ?
C23 C24 B1 O1 -57.5(5) . . . . ?
C23 C24 B1 N1 46.0(5) . . . 3_656 ?
C23 C24 B1 C20 -179.1(4) . . . . ?
C24 C18 C19 F14 -179.4(4) . . . . ?
C24 C18 C19 C22 0.6(7) . . . . ?
C24 C23 C29 F13 -179.5(4) . . . . ?
C24 C23 C29 C22 0.8(7) . . . . ?
C25 C20 C21 F5 178.5(3) . . . . ?
C25 C20 C21 C27 -1.9(6) . . . . ?
C25 C20 B1 O1 -43.2(5) . . . . ?
C25 C20 B1 N1 -146.4(4) . . . 3_656 ?
C25 C20 B1 C24 80.4(5) . . . . ?
C25 C26 C28 F11 177.9(4) . . . . ?
C25 C26 C28 C27 -1.3(6) . . . . ?
C29 C23 C24 C18 0.0(6) . . . . ?
C29 C23 C24 B1 -179.3(4) . . . . ?
C30 O2 C16 O1 -15.5(5) . . . . ?
C30 O2 C16 N1 165.5(3) . . . . ?
B1 O1 C16 O2 173.7(3) . . . . ?
B1 O1 C16 N1 -7.3(5) . . . . ?
B1 C20 C21 F5 -3.2(6) . . . . ?
B1 C20 C21 C27 176.3(4) . . . . ?
B1 C20 C25 F8 0.2(6) . . . . ?
B1 C20 C25 C26 -178.1(4) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2216951'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H7 B F10 N O2, 0.4(O)'
_chemical_formula_sum            'C20 H7 B F10 N O2.40'
_chemical_formula_weight         500.48
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3567(11)
_cell_length_b                   9.9389(13)
_cell_length_c                   11.9720(14)
_cell_angle_alpha                100.785(8)
_cell_angle_beta                 110.992(7)
_cell_angle_gamma                95.161(8)
_cell_volume                     1006.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3505
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16370
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.436
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2172
_reflns_number_total             3527
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.028
_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)+(0.0599P)²+1.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C26 \\sim F15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Others
 Fixed Sof: O3(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C29(H29), C31(H31), C33(H33), C34(H34)
;
_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
O1 O 0.0980(3) 0.7435(2) 0.6899(2) 0.0306(6) Uani 1 1 d . . . . .
O2 O -0.0967(3) 0.6879(2) 0.5009(2) 0.0289(6) Uani 1 1 d . . . . .
F3 F 0.0493(3) 0.8014(2) 0.3774(2) 0.0497(7) Uani 1 1 d . . . . .
F4 F -0.3300(3) 0.4043(3) 0.1381(2) 0.0554(7) Uani 1 1 d . . . . .
F6 F 0.0897(3) 0.8404(3) 0.1765(2) 0.0543(7) Uani 1 1 d . . . . .
F7 F -0.3445(3) 0.2916(3) 0.3877(2) 0.0538(7) Uani 1 1 d . . . . .
C8 C 0.0196(4) 0.6586(4) 0.5848(3) 0.0234(8) Uani 1 1 d . . . . .
F9 F -0.3794(3) 0.7520(3) 0.3461(3) 0.0667(9) Uani 1 1 d . . . . .
C10 C -0.1438(4) 0.6014(4) 0.2681(3) 0.0254(8) Uani 1 1 d . . . . .
F11 F -0.0768(3) 0.6625(3) -0.0461(2) 0.0644(8) Uani 1 1 d . . . . .
F12 F -0.6443(3) 0.2472(3) 0.3509(2) 0.0748(10) Uani 1 1 d . . . . .
C14 C -0.3487(4) 0.5238(4) 0.3674(3) 0.0304(9) Uani 1 1 d . . . . .
F15 F -0.6794(3) 0.7071(4) 0.3150(3) 0.0920(12) Uani 1 1 d . U . . .
C16 C -0.0145(4) 0.7323(4) 0.1673(4) 0.0355(10) Uani 1 1 d . . . . .
C17 C -0.0379(4) 0.7095(4) 0.2703(3) 0.0306(9) Uani 1 1 d . . . . .
F18 F -0.2855(4) 0.4454(3) -0.0616(2) 0.0813(10) Uani 1 1 d . . . . .
C20 C 0.1657(5) 0.9618(4) 0.9407(4) 0.0424(10) Uani 1 1 d . . . . .
H20 H 0.085126 0.898877 0.943613 0.051 Uiso 1 1 calc R U . . .
C21 C -0.4418(4) 0.6252(5) 0.3482(4) 0.0460(12) Uani 1 1 d . . . . .
C22 C -0.2247(4) 0.5160(4) 0.1523(3) 0.0359(9) Uani 1 1 d . . . . .
C23 C -0.4227(4) 0.3989(5) 0.3685(3) 0.0386(10) Uani 1 1 d . . . . .
B24 B -0.1685(4) 0.5667(4) 0.3870(4) 0.0260(9) Uani 1 1 d . . . . .
C25 C 0.1721(4) 0.9693(4) 0.8280(3) 0.0333(9) Uani 1 1 d . . . . .
C26 C -0.5963(5) 0.6047(6) 0.3320(4) 0.0552(14) Uani 1 1 d . U . . .
C27 C 0.0531(5) 0.8826(4) 0.7118(4) 0.0431(10) Uani 1 1 d . . . . .
H27A H 0.046787 0.926226 0.642681 0.052 Uiso 1 1 calc R U . . .
H27B H -0.049957 0.873650 0.717923 0.052 Uiso 1 1 calc R U . . .
C28 C -0.2043(5) 0.5345(5) 0.0475(4) 0.0453(11) Uani 1 1 d . . . . .
C29 C 0.2918(5) 1.0607(4) 0.8257(4) 0.0407(10) Uani 1 1 d . . . . .
H29 H 0.298481 1.064703 0.749051 0.049 Uiso 1 1 calc R U . . .
C30 C -0.0984(5) 0.6435(5) 0.0554(4) 0.0421(11) Uani 1 1 d . . . . .
C31 C 0.2747(5) 1.0445(5) 1.0478(4) 0.0476(11) Uani 1 1 d . . . . .
H31 H 0.269156 1.038804 1.124542 0.057 Uiso 1 1 calc R U . . .
C32 C -0.5788(5) 0.3724(5) 0.3497(3) 0.0491(13) Uani 1 1 d . . . . .
C33 C 0.4007(5) 1.1457(4) 0.9324(4) 0.0456(11) Uani 1 1 d . . . . .
H33 H 0.480255 1.209719 0.929382 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3931(5) 1.1366(5) 1.0447(4) 0.0498(12) Uani 1 1 d . . . . .
H34 H 0.468760 1.193326 1.119207 0.060 Uiso 1 1 calc R U . . .
C1 C -0.6648(4) 0.4781(6) 0.3321(4) 0.0558(14) Uani 1 1 d . . . . .
N2 N 0.0562(3) 0.5359(3) 0.5587(2) 0.0242(7) Uani 1 1 d . . . . .
F1 F -0.8153(2) 0.4544(4) 0.3154(2) 0.0844(11) Uani 1 1 d . . . . .
O3 O -0.3422(10) 0.9969(10) 0.5104(9) 0.091(3) Uani 0.4 1 d . . P . .


_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
O1 C8 1.290(4) . ?
O1 C27 1.485(4) . ?
O2 C8 1.288(4) . ?
O2 B24 1.531(5) . ?
F3 C17 1.349(4) . ?
F4 C22 1.358(4) . ?
F6 C16 1.344(4) . ?
F7 C23 1.356(5) . ?
C8 N2 1.308(4) . ?
F9 C21 1.349(5) . ?
C10 C17 1.384(5) . ?
C10 C22 1.381(5) . ?
C10 B24 1.615(5) . ?
F11 C30 1.345(4) . ?
F12 C32 1.342(5) . ?
C14 C21 1.389(5) . ?
C14 C23 1.370(5) . ?
C14 B24 1.621(5) . ?
F15 C26 1.337(5) . ?
C16 C17 1.382(5) . ?
C16 C30 1.367(6) . ?
F18 C28 1.343(5) . ?
C20 H20 0.9500 . ?
C20 C25 1.387(5) . ?
C20 C31 1.371(6) . ?
C21 C26 1.379(6) . ?
C22 C28 1.378(5) . ?
C23 C32 1.389(5) . ?
B24 N2 1.586(5) 2_566 ?
C25 C27 1.479(5) . ?
C25 C29 1.389(5) . ?
C26 C1 1.360(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.365(6) . ?
C29 H29 0.9500 . ?
C29 C33 1.375(6) . ?
C31 H31 0.9500 . ?
C31 C34 1.388(6) . ?
C32 C1 1.382(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C1 F1 1.341(4) . ?
N2 N2 1.422(5) 2_566 ?

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 O1 C27 117.4(3) . . ?
C8 O2 B24 111.5(3) . . ?
O1 C8 N2 120.3(3) . . ?
O2 C8 O1 123.2(3) . . ?
O2 C8 N2 116.6(3) . . ?
C17 C10 B24 125.5(3) . . ?
C22 C10 C17 113.8(3) . . ?
C22 C10 B24 120.7(3) . . ?
C21 C14 B24 117.1(3) . . ?
C23 C14 C21 114.7(3) . . ?
C23 C14 B24 128.2(3) . . ?
F6 C16 C17 120.6(4) . . ?
F6 C16 C30 120.1(3) . . ?
C30 C16 C17 119.3(3) . . ?
F3 C17 C10 120.2(3) . . ?
F3 C17 C16 115.9(3) . . ?
C16 C17 C10 123.9(3) . . ?
C25 C20 H20 119.8 . . ?
C31 C20 H20 119.8 . . ?
C31 C20 C25 120.5(4) . . ?
F9 C21 C14 119.1(3) . . ?
F9 C21 C26 117.2(4) . . ?
C26 C21 C14 123.7(4) . . ?
F4 C22 C10 119.5(3) . . ?
F4 C22 C28 116.3(3) . . ?
C28 C22 C10 124.1(4) . . ?
F7 C23 C14 120.6(3) . . ?
F7 C23 C32 115.7(4) . . ?
C14 C23 C32 123.7(4) . . ?
O2 B24 C10 112.7(3) . . ?
O2 B24 C14 106.8(3) . . ?
O2 B24 N2 95.8(2) . 2_566 ?
C10 B24 C14 114.4(3) . . ?
N2 B24 C10 110.0(3) 2_566 . ?
N2 B24 C14 115.7(3) 2_566 . ?
C20 C25 C27 120.8(4) . . ?
C20 C25 C29 118.9(4) . . ?
C29 C25 C27 120.2(4) . . ?
F15 C26 C21 120.8(5) . . ?
F15 C26 C1 119.9(4) . . ?
C1 C26 C21 119.3(4) . . ?
O1 C27 H27A 110.1 . . ?
O1 C27 H27B 110.1 . . ?
C25 C27 O1 108.2(3) . . ?
C25 C27 H27A 110.1 . . ?
C25 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
F18 C28 C22 120.7(4) . . ?
F18 C28 C30 119.9(3) . . ?
C30 C28 C22 119.5(4) . . ?
C25 C29 H29 119.4 . . ?
C33 C29 C25 121.2(4) . . ?
C33 C29 H29 119.4 . . ?
F11 C30 C16 120.5(4) . . ?
F11 C30 C28 120.1(4) . . ?
C28 C30 C16 119.4(3) . . ?
C20 C31 H31 119.9 . . ?
C20 C31 C34 120.3(4) . . ?
C34 C31 H31 119.9 . . ?
F12 C32 C23 120.6(5) . . ?
F12 C32 C1 120.6(4) . . ?
C1 C32 C23 118.7(4) . . ?
C29 C33 H33 120.4 . . ?
C29 C33 C34 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C31 C34 C33 119.9(4) . . ?
C31 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C26 C1 C32 119.9(4) . . ?
F1 C1 C26 120.8(5) . . ?
F1 C1 C32 119.4(5) . . ?
C8 N2 B24 143.8(3) . 2_566 ?
C8 N2 N2 107.1(3) . 2_566 ?
N2 N2 B24 108.8(3) 2_566 2_566 ?

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
O1 C8 N2 B24 3.9(6) . . . 2_566 ?
O1 C8 N2 N2 176.2(3) . . . 2_566 ?
O2 C8 N2 B24 -175.9(4) . . . 2_566 ?
O2 C8 N2 N2 -3.6(4) . . . 2_566 ?
F4 C22 C28 F18 0.0(6) . . . . ?
F4 C22 C28 C30 -178.9(4) . . . . ?
F6 C16 C17 F3 -0.1(5) . . . . ?
F6 C16 C17 C10 179.5(3) . . . . ?
F6 C16 C30 F11 0.6(6) . . . . ?
F6 C16 C30 C28 -179.7(3) . . . . ?
F7 C23 C32 F12 -0.1(5) . . . . ?
F7 C23 C32 C1 178.7(3) . . . . ?
C8 O1 C27 C25 -171.1(3) . . . . ?
C8 O2 B24 C10 -112.5(3) . . . . ?
C8 O2 B24 C14 121.1(3) . . . . ?
C8 O2 B24 N2 2.0(3) . . . 2_566 ?
F9 C21 C26 F15 0.0(6) . . . . ?
F9 C21 C26 C1 179.3(4) . . . . ?
C10 C22 C28 F18 178.8(4) . . . . ?
C10 C22 C28 C30 -0.2(6) . . . . ?
F12 C32 C1 C26 179.6(4) . . . . ?
F12 C32 C1 F1 -0.4(6) . . . . ?
C14 C21 C26 F15 179.4(4) . . . . ?
C14 C21 C26 C1 -1.3(6) . . . . ?
C14 C23 C32 F12 179.4(3) . . . . ?
C14 C23 C32 C1 -1.8(6) . . . . ?
F15 C26 C1 C32 -180.0(4) . . . . ?
F15 C26 C1 F1 0.0(6) . . . . ?
C17 C10 C22 F4 178.7(3) . . . . ?
C17 C10 C22 C28 0.0(6) . . . . ?
C17 C10 B24 O2 16.3(5) . . . . ?
C17 C10 B24 C14 138.5(4) . . . . ?
C17 C10 B24 N2 -89.3(4) . . . 2_566 ?
C17 C16 C30 F11 -179.4(3) . . . . ?
C17 C16 C30 C28 0.3(6) . . . . ?
F18 C28 C30 F11 0.8(6) . . . . ?
F18 C28 C30 C16 -178.9(4) . . . . ?
C20 C25 C27 O1 -83.7(4) . . . . ?
C20 C25 C29 C33 -1.6(6) . . . . ?
C20 C31 C34 C33 0.4(7) . . . . ?
C21 C14 C23 F7 -179.3(3) . . . . ?
C21 C14 C23 C32 1.2(5) . . . . ?
C21 C14 B24 O2 60.1(4) . . . . ?
C21 C14 B24 C10 -65.3(4) . . . . ?
C21 C14 B24 N2 165.3(3) . . . 2_566 ?
C21 C26 C1 C32 0.7(6) . . . . ?
C21 C26 C1 F1 -179.3(4) . . . . ?
C22 C10 C17 F3 179.9(3) . . . . ?
C22 C10 C17 C16 0.4(5) . . . . ?
C22 C10 B24 O2 -167.6(3) . . . . ?
C22 C10 B24 C14 -45.4(5) . . . . ?
C22 C10 B24 N2 86.8(4) . . . 2_566 ?
C22 C28 C30 F11 179.7(4) . . . . ?
C22 C28 C30 C16 0.0(6) . . . . ?
C23 C14 C21 F9 179.7(3) . . . . ?
C23 C14 C21 C26 0.4(6) . . . . ?
C23 C14 B24 O2 -119.2(4) . . . . ?
C23 C14 B24 C10 115.5(4) . . . . ?
C23 C14 B24 N2 -14.0(5) . . . 2_566 ?
C23 C32 C1 C26 0.8(6) . . . . ?
C23 C32 C1 F1 -179.2(3) . . . . ?
B24 O2 C8 O1 -179.0(3) . . . . ?
B24 O2 C8 N2 0.8(4) . . . . ?
B24 C10 C17 F3 -3.8(5) . . . . ?
B24 C10 C17 C16 176.7(3) . . . . ?
B24 C10 C22 F4 2.2(5) . . . . ?
B24 C10 C22 C28 -176.5(4) . . . . ?
B24 C14 C21 F9 0.4(5) . . . . ?
B24 C14 C21 C26 -179.0(4) . . . . ?
B24 C14 C23 F7 -0.1(6) . . . . ?
B24 C14 C23 C32 -179.5(3) . . . . ?
C25 C20 C31 C34 -0.2(7) . . . . ?
C25 C29 C33 C34 1.9(6) . . . . ?
C27 O1 C8 O2 -2.0(5) . . . . ?
C27 O1 C8 N2 178.2(3) . . . . ?
C27 C25 C29 C33 177.8(4) . . . . ?
C29 C25 C27 O1 96.9(4) . . . . ?
C29 C33 C34 C31 -1.2(6) . . . . ?
C30 C16 C17 F3 179.9(3) . . . . ?
C30 C16 C17 C10 -0.5(6) . . . . ?
C31 C20 C25 C27 -178.7(4) . . . . ?
C31 C20 C25 C29 0.8(6) . . . . ?

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

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2216958'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H48 B2 N4 O2'
_chemical_formula_sum            'C28 H48 B2 N4 O2'
_chemical_formula_weight         494.32
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 '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'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   19.545(2)
_cell_length_b                   9.5232(9)
_cell_length_c                   16.5656(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.552(12)
_cell_angle_gamma                90
_cell_volume                     2733.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5110
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21652
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.797
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                3847
_reflns_number_total             4737
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.041
_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)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C26-C2 \\sim C26-C2A
 with sigma of 0.02
 C30-C2 \\sim C30-C2A
 with sigma of 0.02
3. Others
 Sof(H26C)=Sof(H26D)=Sof(H30C)=Sof(H30D)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(H30A)=Sof(H30B)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C11(H11), C13(H13), C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C26(H26C,H26D),
  C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C30(H30C,H30D), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C1(H1A,H1B), C2(H2A,
 H2B), C2A(H2AA,H2AB)
;
_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
O1 O 0.23318(16) 0.9657(3) 0.32470(17) 0.0204(6) Uani 1 1 d . . . . .
O2 O 0.07659(16) 0.7453(3) 0.39572(18) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.32168(19) 0.8392(4) 0.4453(2) 0.0218(8) Uani 1 1 d . . . . .
N4 N -0.0054(2) 0.9198(3) 0.3083(2) 0.0189(8) Uani 1 1 d . . . . .
N5 N 0.18667(18) 0.8067(3) 0.3853(2) 0.0160(7) Uani 1 1 d . . . . .
N6 N 0.12068(19) 0.8878(3) 0.3236(2) 0.0168(7) Uani 1 1 d . . . . .
C7 C 0.2478(2) 0.8686(4) 0.3862(3) 0.0182(9) Uani 1 1 d . . . . .
C8 C 0.0635(2) 0.8525(4) 0.3418(2) 0.0154(8) Uani 1 1 d . . . . .
C9 C 0.1233(3) 0.5561(4) 0.3227(3) 0.0211(9) Uani 1 1 d . . . . .
H9 H 0.096866 0.608950 0.264018 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3825(3) 0.9014(5) 0.4279(3) 0.0299(11) Uani 1 1 d . . . . .
H10A H 0.363486 0.909827 0.361400 0.036 Uiso 1 1 calc R U . . .
H10B H 0.427940 0.838486 0.452382 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1936(2) 0.5822(4) 0.4980(3) 0.0188(9) Uani 1 1 d . . . . .
H11 H 0.214375 0.650253 0.549855 0.023 Uiso 1 1 calc R U . . .
C12 C 0.0643(3) 0.4561(4) 0.3293(3) 0.0238(10) Uani 1 1 d . . . . .
H12A H 0.053100 0.379519 0.284506 0.029 Uiso 1 1 calc R U . . .
H12B H 0.015637 0.508555 0.311452 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1147(3) 1.1023(4) 0.2043(3) 0.0242(10) Uani 1 1 d . . . . .
H13 H 0.115498 1.170878 0.250511 0.029 Uiso 1 1 calc R U . . .
C14 C -0.0653(2) 0.8528(5) 0.3258(3) 0.0239(10) Uani 1 1 d . . . . .
H14A H -0.054407 0.870186 0.389522 0.029 Uiso 1 1 calc R U . . .
H14B H -0.065011 0.750052 0.316778 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1313(3) 0.4897(4) 0.5046(3) 0.0248(10) Uani 1 1 d . . . . .
H15A H 0.155998 0.433636 0.561304 0.030 Uiso 1 1 calc R U . . .
H15B H 0.092726 0.551875 0.509506 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0890(3) 0.3895(4) 0.4242(3) 0.0248(10) Uani 1 1 d . . . . .
H16A H 0.042457 0.353272 0.426371 0.030 Uiso 1 1 calc R U . . .
H16B H 0.123085 0.308418 0.431380 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0831(3) 1.1362(5) 0.2519(3) 0.0296(11) Uani 1 1 d . . . . .
H17A H -0.094900 1.119407 0.187734 0.036 Uiso 1 1 calc R U . . .
H17B H -0.081833 1.238946 0.261506 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1404(2) 0.8441(4) 0.1758(3) 0.0198(9) Uani 1 1 d . . . . .
H18 H 0.159914 0.750760 0.205114 0.024 Uiso 1 1 calc R U . . .
C19 C -0.1461(3) 1.0713(5) 0.2694(3) 0.0292(11) Uani 1 1 d . . . . .
H19A H -0.197201 1.107267 0.224548 0.035 Uiso 1 1 calc R U . . .
H19B H -0.138029 1.097027 0.331138 0.035 Uiso 1 1 calc R U . . .
C20 C -0.1436(3) 0.9122(5) 0.2614(3) 0.0266(10) Uani 1 1 d . . . . .
H20A H -0.183325 0.869359 0.274932 0.032 Uiso 1 1 calc R U . . .
H20B H -0.156044 0.887228 0.198056 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1931(3) 0.8973(4) 0.1349(3) 0.0282(10) Uani 1 1 d . . . . .
H21A H 0.247569 0.889316 0.181992 0.034 Uiso 1 1 calc R U . . .
H21B H 0.185955 0.835286 0.083674 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0044(3) 1.0742(4) 0.3146(3) 0.0215(9) Uani 1 1 d . . . . .
H22A H 0.034513 1.112253 0.298061 0.026 Uiso 1 1 calc R U . . .
H22B H 0.010573 1.102174 0.378213 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3668(3) 0.9708(5) 0.5893(3) 0.0359(12) Uani 1 1 d . . . . .
H24A H 0.384745 0.960467 0.655543 0.043 Uiso 1 1 calc R U . . .
H24B H 0.321092 1.033149 0.564470 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1945(3) 0.4834(5) 0.3257(3) 0.0249(10) Uani 1 1 d . . . . .
H25A H 0.177377 0.415079 0.275032 0.030 Uiso 1 1 calc R U . . .
H25B H 0.226775 0.554778 0.315823 0.030 Uiso 1 1 calc R U . . .
C26 C 0.0313(3) 1.0885(5) 0.1271(3) 0.0323(11) Uani 1 1 d D . . . .
H26A H 0.018237 1.175194 0.089969 0.039 Uiso 0.58(2) 1 calc R U P A 1
H26B H -0.003926 1.082683 0.154791 0.039 Uiso 0.58(2) 1 calc R U P A 1
H26C H -0.003304 1.140086 0.145367 0.039 Uiso 0.42(2) 1 calc R U P A 2
H26D H 0.028405 1.135446 0.072289 0.039 Uiso 0.42(2) 1 calc R U P A 2
B27 B 0.1473(3) 0.9547(5) 0.2530(3) 0.0190(10) Uani 1 1 d . . . . .
C28 C 0.1776(3) 1.0488(5) 0.1008(3) 0.0327(12) Uani 1 1 d . . . . .
H28A H 0.129216 1.051571 0.042683 0.039 Uiso 1 1 calc R U . . .
H28B H 0.220028 1.080091 0.088145 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1707(3) 1.1529(5) 0.1683(3) 0.0316(11) Uani 1 1 d . . . . .
H29A H 0.152627 1.244626 0.137651 0.038 Uiso 1 1 calc R U . . .
H29B H 0.222423 1.167168 0.220548 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0550(3) 0.8285(5) 0.1042(3) 0.0322(11) Uani 1 1 d D . . . .
H30A H 0.052256 0.764952 0.055506 0.039 Uiso 0.58(2) 1 calc R U P A 1
H30B H 0.026732 0.782830 0.133604 0.039 Uiso 0.58(2) 1 calc R U P A 1
H30C H 0.052502 0.821821 0.043272 0.039 Uiso 0.42(2) 1 calc R U P A 2
H30D H 0.035275 0.738871 0.115623 0.039 Uiso 0.42(2) 1 calc R U P A 2
C31 C 0.3443(2) 0.8274(5) 0.5437(3) 0.0247(10) Uani 1 1 d . . . . .
H31A H 0.388331 0.761851 0.573031 0.030 Uiso 1 1 calc R U . . .
H31B H 0.300586 0.789044 0.551525 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2609(3) 0.4946(4) 0.5001(3) 0.0253(10) Uani 1 1 d . . . . .
H32A H 0.303873 0.559387 0.510898 0.030 Uiso 1 1 calc R U . . .
H32B H 0.279147 0.430154 0.552861 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4311(3) 1.0378(5) 0.5735(4) 0.0403(13) Uani 1 1 d . . . . .
H33A H 0.442122 1.133463 0.599943 0.048 Uiso 1 1 calc R U . . .
H33B H 0.478781 0.981284 0.604374 0.048 Uiso 1 1 calc R U . . .
B34 B 0.1500(3) 0.6666(5) 0.4048(3) 0.0180(10) Uani 1 1 d . . . . .
C35 C 0.4066(3) 1.0457(5) 0.4716(3) 0.0381(12) Uani 1 1 d . . . . .
H35A H 0.362901 1.112040 0.442080 0.046 Uiso 1 1 calc R U . . .
H35B H 0.450028 1.081309 0.462357 0.046 Uiso 1 1 calc R U . . .
C1 C 0.2440(3) 0.4069(5) 0.4151(3) 0.0293(10) Uani 1 1 d . . . . .
H1A H 0.293521 0.379865 0.416730 0.035 Uiso 1 1 calc R U . . .
H1B H 0.217196 0.319550 0.416766 0.035 Uiso 1 1 calc R U . . .
C2 C 0.0154(6) 0.9596(10) 0.0622(7) 0.034(3) Uani 0.58(2) 1 d D . P A 1
H2A H -0.040834 0.941318 0.031492 0.040 Uiso 0.58(2) 1 calc R U P A 1
H2B H 0.030086 0.985937 0.014451 0.040 Uiso 0.58(2) 1 calc R U P A 1
C2A C 0.0018(7) 0.9454(12) 0.1021(13) 0.033(5) Uani 0.42(2) 1 d D . P A 2
H2AA H -0.041532 0.949086 0.039600 0.039 Uiso 0.42(2) 1 calc R U P A 2
H2AB H -0.020230 0.917331 0.142810 0.039 Uiso 0.42(2) 1 calc R 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
O1 C7 1.307(5) . ?
O1 B27 1.547(5) . ?
O2 C8 1.301(5) . ?
O2 B34 1.563(5) . ?
N3 C7 1.347(5) . ?
N3 C10 1.470(6) . ?
N3 C31 1.484(5) . ?
N4 C8 1.357(5) . ?
N4 C14 1.475(5) . ?
N4 C22 1.474(5) . ?
N5 N6 1.444(4) . ?
N5 C7 1.325(5) . ?
N5 B34 1.615(5) . ?
N6 C8 1.330(5) . ?
N6 B27 1.615(5) . ?
C9 H9 1.0000 . ?
C9 C12 1.539(6) . ?
C9 C25 1.534(6) . ?
C9 B34 1.605(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C35 1.523(7) . ?
C11 H11 1.0000 . ?
C11 C15 1.548(6) . ?
C11 C32 1.544(6) . ?
C11 B34 1.594(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C16 1.550(5) . ?
C13 H13 1.0000 . ?
C13 C26 1.542(7) . ?
C13 B27 1.599(6) . ?
C13 C29 1.547(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C20 1.513(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C19 1.522(6) . ?
C17 C22 1.521(6) . ?
C18 H18 1.0000 . ?
C18 C21 1.554(6) . ?
C18 B27 1.614(6) . ?
C18 C30 1.544(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C28 1.528(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C31 1.524(6) . ?
C24 C33 1.535(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C1 1.528(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C2 1.566(10) . ?
C26 C2A 1.463(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.547(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C2 1.464(10) . ?
C30 C2A 1.512(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C1 1.536(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.529(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 B27 108.6(3) . . ?
C8 O2 B34 108.8(3) . . ?
C7 N3 C10 117.8(3) . . ?
C7 N3 C31 119.1(3) . . ?
C10 N3 C31 112.9(3) . . ?
C8 N4 C14 116.3(3) . . ?
C8 N4 C22 117.7(3) . . ?
C22 N4 C14 113.8(3) . . ?
N6 N5 B34 104.5(3) . . ?
C7 N5 N6 106.0(3) . . ?
C7 N5 B34 147.7(3) . . ?
N5 N6 B27 104.0(3) . . ?
C8 N6 N5 105.8(3) . . ?
C8 N6 B27 148.4(3) . . ?
O1 C7 N3 119.1(3) . . ?
O1 C7 N5 115.8(4) . . ?
N5 C7 N3 125.0(4) . . ?
O2 C8 N4 119.7(3) . . ?
O2 C8 N6 115.8(3) . . ?
N6 C8 N4 124.5(3) . . ?
C12 C9 H9 108.2 . . ?
C12 C9 B34 107.8(3) . . ?
C25 C9 H9 108.2 . . ?
C25 C9 C12 114.7(3) . . ?
C25 C9 B34 109.5(3) . . ?
B34 C9 H9 108.2 . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
N3 C10 C35 111.8(4) . . ?
H10A C10 H10B 107.9 . . ?
C35 C10 H10A 109.3 . . ?
C35 C10 H10B 109.3 . . ?
C15 C11 H11 109.1 . . ?
C15 C11 B34 105.7(3) . . ?
C32 C11 H11 109.1 . . ?
C32 C11 C15 112.4(3) . . ?
C32 C11 B34 111.2(3) . . ?
B34 C11 H11 109.1 . . ?
C9 C12 H12A 108.4 . . ?
C9 C12 H12B 108.4 . . ?
C9 C12 C16 115.6(3) . . ?
H12A C12 H12B 107.4 . . ?
C16 C12 H12A 108.4 . . ?
C16 C12 H12B 108.4 . . ?
C26 C13 H13 109.1 . . ?
C26 C13 B27 111.4(4) . . ?
C26 C13 C29 111.8(4) . . ?
B27 C13 H13 109.1 . . ?
C29 C13 H13 109.1 . . ?
C29 C13 B27 106.2(3) . . ?
N4 C14 H14A 109.7 . . ?
N4 C14 H14B 109.7 . . ?
N4 C14 C20 109.6(3) . . ?
H14A C14 H14B 108.2 . . ?
C20 C14 H14A 109.7 . . ?
C20 C14 H14B 109.7 . . ?
C11 C15 H15A 108.6 . . ?
C11 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C11 114.6(3) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C12 C16 H16A 108.6 . . ?
C12 C16 H16B 108.6 . . ?
C15 C16 C12 114.6(3) . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
H17A C17 H17B 108.0 . . ?
C19 C17 H17A 109.4 . . ?
C19 C17 H17B 109.4 . . ?
C22 C17 H17A 109.4 . . ?
C22 C17 H17B 109.4 . . ?
C22 C17 C19 111.3(4) . . ?
C21 C18 H18 108.7 . . ?
C21 C18 B27 107.6(3) . . ?
B27 C18 H18 108.7 . . ?
C30 C18 H18 108.7 . . ?
C30 C18 C21 113.3(4) . . ?
C30 C18 B27 109.6(3) . . ?
C17 C19 H19A 109.9 . . ?
C17 C19 H19B 109.9 . . ?
C17 C19 C20 109.0(4) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C14 C20 C19 111.9(4) . . ?
C14 C20 H20A 109.2 . . ?
C14 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C18 C21 H21A 108.7 . . ?
C18 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C28 C21 C18 114.3(4) . . ?
C28 C21 H21A 108.7 . . ?
C28 C21 H21B 108.7 . . ?
N4 C22 C17 111.3(4) . . ?
N4 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
H24A C24 H24B 108.0 . . ?
C31 C24 H24A 109.4 . . ?
C31 C24 H24B 109.4 . . ?
C31 C24 C33 111.1(4) . . ?
C33 C24 H24A 109.4 . . ?
C33 C24 H24B 109.4 . . ?
C9 C25 H25A 108.8 . . ?
C9 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C1 C25 C9 113.8(3) . . ?
C1 C25 H25A 108.8 . . ?
C1 C25 H25B 108.8 . . ?
C13 C26 H26A 108.3 . . ?
C13 C26 H26B 108.3 . . ?
C13 C26 H26C 108.2 . . ?
C13 C26 H26D 108.2 . . ?
C13 C26 C2 115.8(5) . . ?
H26A C26 H26B 107.4 . . ?
H26C C26 H26D 107.4 . . ?
C2 C26 H26A 108.3 . . ?
C2 C26 H26B 108.3 . . ?
C2A C26 C13 116.1(6) . . ?
C2A C26 H26C 108.2 . . ?
C2A C26 H26D 108.2 . . ?
O1 B27 N6 93.9(3) . . ?
O1 B27 C13 111.5(3) . . ?
O1 B27 C18 108.4(3) . . ?
C13 B27 N6 121.6(4) . . ?
C13 B27 C18 107.9(3) . . ?
C18 B27 N6 112.3(3) . . ?
C21 C28 H28A 108.8 . . ?
C21 C28 H28B 108.8 . . ?
C21 C28 C29 113.9(3) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C13 C29 H29A 108.9 . . ?
C13 C29 H29B 108.9 . . ?
C28 C29 C13 113.2(4) . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C18 C30 H30A 108.4 . . ?
C18 C30 H30B 108.4 . . ?
C18 C30 H30C 108.3 . . ?
C18 C30 H30D 108.3 . . ?
H30A C30 H30B 107.5 . . ?
H30C C30 H30D 107.4 . . ?
C2 C30 C18 115.4(5) . . ?
C2 C30 H30A 108.4 . . ?
C2 C30 H30B 108.4 . . ?
C2A C30 C18 115.8(6) . . ?
C2A C30 H30C 108.3 . . ?
C2A C30 H30D 108.3 . . ?
N3 C31 C24 110.3(4) . . ?
N3 C31 H31A 109.6 . . ?
N3 C31 H31B 109.6 . . ?
C24 C31 H31A 109.6 . . ?
C24 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C11 C32 H32A 108.0 . . ?
C11 C32 H32B 108.0 . . ?
H32A C32 H32B 107.3 . . ?
C1 C32 C11 117.0(4) . . ?
C1 C32 H32A 108.0 . . ?
C1 C32 H32B 108.0 . . ?
C24 C33 H33A 109.6 . . ?
C24 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C33 C24 110.2(4) . . ?
C35 C33 H33A 109.6 . . ?
C35 C33 H33B 109.6 . . ?
O2 B34 N5 93.3(3) . . ?
O2 B34 C9 108.0(3) . . ?
O2 B34 C11 113.0(3) . . ?
C9 B34 N5 111.9(3) . . ?
C11 B34 N5 121.5(3) . . ?
C11 B34 C9 108.0(3) . . ?
C10 C35 C33 110.5(4) . . ?
C10 C35 H35A 109.5 . . ?
C10 C35 H35B 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C25 C1 C32 113.6(3) . . ?
C25 C1 H1A 108.8 . . ?
C25 C1 H1B 108.8 . . ?
C32 C1 H1A 108.8 . . ?
C32 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C26 C2 H2A 108.1 . . ?
C26 C2 H2B 108.1 . . ?
C30 C2 C26 116.6(7) . . ?
C30 C2 H2A 108.1 . . ?
C30 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C26 C2A C30 120.2(9) . . ?
C26 C2A H2AA 107.3 . . ?
C26 C2A H2AB 107.3 . . ?
C30 C2A H2AA 107.3 . . ?
C30 C2A H2AB 107.3 . . ?
H2AA C2A H2AB 106.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C10 C35 C33 55.1(5) . . . . ?
N4 C14 C20 C19 -56.8(5) . . . . ?
N5 N6 C8 O2 -10.2(4) . . . . ?
N5 N6 C8 N4 169.8(3) . . . . ?
N5 N6 B27 O1 -32.1(3) . . . . ?
N5 N6 B27 C13 -150.3(4) . . . . ?
N5 N6 B27 C18 79.7(4) . . . . ?
N6 N5 C7 O1 -10.2(4) . . . . ?
N6 N5 C7 N3 169.4(3) . . . . ?
N6 N5 B34 O2 -32.2(3) . . . . ?
N6 N5 B34 C9 78.7(4) . . . . ?
N6 N5 B34 C11 -151.8(3) . . . . ?
C7 O1 B27 N6 27.4(4) . . . . ?
C7 O1 B27 C13 153.7(3) . . . . ?
C7 O1 B27 C18 -87.7(4) . . . . ?
C7 N3 C10 C35 88.3(4) . . . . ?
C7 N3 C31 C24 -88.0(5) . . . . ?
C7 N5 N6 C8 -162.7(3) . . . . ?
C7 N5 N6 B27 28.0(4) . . . . ?
C7 N5 B34 O2 167.8(5) . . . . ?
C7 N5 B34 C9 -81.3(7) . . . . ?
C7 N5 B34 C11 48.3(7) . . . . ?
C8 O2 B34 N5 27.5(3) . . . . ?
C8 O2 B34 C9 -86.8(4) . . . . ?
C8 O2 B34 C11 153.8(3) . . . . ?
C8 N4 C14 C20 -162.4(3) . . . . ?
C8 N4 C22 C17 163.8(4) . . . . ?
C8 N6 B27 O1 167.7(5) . . . . ?
C8 N6 B27 C13 49.4(8) . . . . ?
C8 N6 B27 C18 -80.6(7) . . . . ?
C9 C12 C16 C15 40.5(5) . . . . ?
C9 C25 C1 C32 -47.1(5) . . . . ?
C10 N3 C7 O1 -9.9(5) . . . . ?
C10 N3 C7 N5 170.5(4) . . . . ?
C10 N3 C31 C24 56.7(5) . . . . ?
C11 C15 C16 C12 -44.2(5) . . . . ?
C11 C32 C1 C25 41.5(5) . . . . ?
C12 C9 C25 C1 -63.2(5) . . . . ?
C12 C9 B34 O2 -58.2(4) . . . . ?
C12 C9 B34 N5 -159.5(3) . . . . ?
C12 C9 B34 C11 64.3(4) . . . . ?
C13 C26 C2 C30 37.4(12) . . . . ?
C13 C26 C2A C30 -35.9(18) . . . . ?
C14 N4 C8 O2 -8.4(5) . . . . ?
C14 N4 C8 N6 171.6(3) . . . . ?
C14 N4 C22 C17 -55.2(4) . . . . ?
C15 C11 C32 C1 71.6(4) . . . . ?
C15 C11 B34 O2 52.2(4) . . . . ?
C15 C11 B34 N5 161.6(3) . . . . ?
C15 C11 B34 C9 -67.2(4) . . . . ?
C17 C19 C20 C14 56.9(5) . . . . ?
C18 C21 C28 C29 46.8(6) . . . . ?
C18 C30 C2 C26 -42.4(12) . . . . ?
C18 C30 C2A C26 30.7(18) . . . . ?
C19 C17 C22 N4 54.2(5) . . . . ?
C21 C18 B27 O1 -57.6(4) . . . . ?
C21 C18 B27 N6 -160.0(3) . . . . ?
C21 C18 B27 C13 63.3(4) . . . . ?
C21 C18 C30 C2 -65.5(8) . . . . ?
C21 C18 C30 C2A -101.5(10) . . . . ?
C21 C28 C29 C13 -49.7(6) . . . . ?
C22 N4 C8 O2 131.7(4) . . . . ?
C22 N4 C8 N6 -48.3(5) . . . . ?
C22 N4 C14 C20 55.9(4) . . . . ?
C22 C17 C19 C20 -54.9(5) . . . . ?
C24 C33 C35 C10 -54.3(5) . . . . ?
C25 C9 C12 C16 72.1(5) . . . . ?
C25 C9 B34 O2 176.4(3) . . . . ?
C25 C9 B34 N5 75.1(4) . . . . ?
C25 C9 B34 C11 -61.2(4) . . . . ?
C26 C13 B27 O1 175.0(3) . . . . ?
C26 C13 B27 N6 -75.8(5) . . . . ?
C26 C13 B27 C18 56.1(4) . . . . ?
C26 C13 C29 C28 -62.9(5) . . . . ?
B27 O1 C7 N3 166.8(3) . . . . ?
B27 O1 C7 N5 -13.6(4) . . . . ?
B27 N6 C8 O2 149.9(5) . . . . ?
B27 N6 C8 N4 -30.1(8) . . . . ?
B27 C13 C26 C2 -44.7(7) . . . . ?
B27 C13 C26 C2A -9.5(11) . . . . ?
B27 C13 C29 C28 58.8(5) . . . . ?
B27 C18 C21 C28 -53.4(5) . . . . ?
B27 C18 C30 C2 54.7(8) . . . . ?
B27 C18 C30 C2A 18.7(10) . . . . ?
C29 C13 C26 C2 74.0(7) . . . . ?
C29 C13 C26 C2A 109.2(10) . . . . ?
C29 C13 B27 O1 53.1(4) . . . . ?
C29 C13 B27 N6 162.3(4) . . . . ?
C29 C13 B27 C18 -65.9(4) . . . . ?
C30 C18 C21 C28 67.9(5) . . . . ?
C30 C18 B27 O1 178.8(3) . . . . ?
C30 C18 B27 N6 76.3(4) . . . . ?
C30 C18 B27 C13 -60.4(4) . . . . ?
C31 N3 C7 O1 133.0(4) . . . . ?
C31 N3 C7 N5 -46.5(6) . . . . ?
C31 N3 C10 C35 -56.8(5) . . . . ?
C31 C24 C33 C35 55.3(6) . . . . ?
C32 C11 C15 C16 -64.2(5) . . . . ?
C32 C11 B34 O2 174.4(3) . . . . ?
C32 C11 B34 N5 -76.1(5) . . . . ?
C32 C11 B34 C9 55.0(4) . . . . ?
C33 C24 C31 N3 -55.7(5) . . . . ?
B34 O2 C8 N4 166.4(3) . . . . ?
B34 O2 C8 N6 -13.6(4) . . . . ?
B34 N5 N6 C8 28.3(3) . . . . ?
B34 N5 N6 B27 -141.1(3) . . . . ?
B34 N5 C7 O1 149.7(5) . . . . ?
B34 N5 C7 N3 -30.8(8) . . . . ?
B34 C9 C12 C16 -50.2(5) . . . . ?
B34 C9 C25 C1 58.1(4) . . . . ?
B34 C11 C15 C16 57.3(5) . . . . ?
B34 C11 C32 C1 -46.7(5) . . . . ?

_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_ttt
_database_code_depnum_ccdc_archive 'CCDC 2216942'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H10 B2 F20 N2 O4)'
_chemical_formula_sum            'C60 H20 B4 F40 N4 O8'
_chemical_formula_weight         1728.04
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9606(4)
_cell_length_b                   12.4225(5)
_cell_length_c                   12.8685(5)
_cell_angle_alpha                113.438(2)
_cell_angle_beta                 90.927(2)
_cell_angle_gamma                101.042(2)
_cell_volume                     1569.50(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      65.04
_cell_measurement_theta_min      3.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8630.
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    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.223
_diffrn_reflns_theta_max         65.223
_diffrn_reflns_theta_min         3.764
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4158
_reflns_number_total             5365
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+0.6763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B), C017(H01F,H01G)
2.b Idealised Me refined as rotating group:
 C01F(H01C,H01D,H01E), C2(H2A,H2B,H2C)
;
_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 0.36056(12) 0.33119(12) 0.51854(12) 0.0406(3) Uani 1 1 d . . . . .
F002 F 0.61643(12) 0.21565(12) 0.31737(11) 0.0404(3) Uani 1 1 d . . . . .
F003 F 0.38093(12) 0.46309(14) 0.82021(11) 0.0461(4) Uani 1 1 d . . . . .
F004 F 0.20683(13) 0.63831(13) 0.79390(12) 0.0437(3) Uani 1 1 d . . . . .
F005 F 0.74502(12) 0.23553(13) 0.57937(13) 0.0451(4) Uani 1 1 d . . . . .
F006 F 0.03004(14) 0.23942(13) 0.74214(13) 0.0465(4) Uani 1 1 d . . . . .
F007 F 0.46080(14) 0.56445(13) 0.64165(13) 0.0466(4) Uani 1 1 d . . . . .
F008 F 0.23097(13) -0.01984(14) 0.33883(13) 0.0487(4) Uani 1 1 d . . . . .
F009 F 0.70474(15) 0.63546(12) 0.72876(12) 0.0487(4) Uani 1 1 d . . . . .
O00A O 0.36462(13) 0.11131(13) 0.53911(13) 0.0290(3) Uani 1 1 d . . . . .
F00B F 0.84320(13) 0.46891(14) 0.70036(13) 0.0529(4) Uani 1 1 d . . . . .
F00C F 0.20178(14) 0.68950(15) 1.14686(12) 0.0531(4) Uani 1 1 d . . . . .
O00D O 0.29170(14) -0.01585(14) 0.62229(13) 0.0314(3) Uani 1 1 d . . . . .
O00E O 0.12784(13) 0.38086(14) 0.95325(13) 0.0304(3) Uani 1 1 d . . . . .
O00F O 0.00327(14) 0.30713(14) 1.06086(13) 0.0333(4) Uani 1 1 d . . . . .
F00G F 0.60507(13) 0.59758(18) 0.91567(13) 0.0589(5) Uani 1 1 d . . . . .
F00H F 0.42877(16) 0.81984(14) 1.24255(13) 0.0590(4) Uani 1 1 d . . . . .
F00I F 0.63280(14) 0.77899(16) 1.12691(15) 0.0616(5) Uani 1 1 d . . . . .
F00J F 0.16297(15) -0.07091(16) 0.12316(14) 0.0601(4) Uani 1 1 d . . . . .
F00K F 0.54207(17) 0.16958(16) 0.10203(13) 0.0606(5) Uani 1 1 d . . . . .
F00L F 0.17069(15) 0.57152(18) 0.56881(14) 0.0631(5) Uani 1 1 d . . . . .
F00M F 0.00509(17) 0.17387(16) 0.51964(14) 0.0698(5) Uani 1 1 d . . . . .
F00N F 0.31329(19) 0.02773(18) 0.00328(13) 0.0691(5) Uani 1 1 d . . . . .
F00O F 0.07411(17) 0.3380(2) 0.42881(13) 0.0765(6) Uani 1 1 d . . . . .
N00P N -0.02740(17) 0.46579(17) 1.02956(16) 0.0296(4) Uani 1 1 d . . . . .
N00Q N 0.46204(16) -0.03334(16) 0.52607(15) 0.0271(4) Uani 1 1 d . . . . .
C00R C 0.37017(18) 0.02088(18) 0.56314(17) 0.0240(4) Uani 1 1 d . . . . .
C00S C 0.03521(19) 0.38235(19) 1.01420(17) 0.0248(4) Uani 1 1 d . . . . .
C00T C 0.54776(19) 0.2722(2) 0.54312(17) 0.0267(5) Uani 1 1 d . . . . .
C00U C 0.12321(19) 0.4421(2) 0.77902(18) 0.0283(5) Uani 1 1 d . . . . .
C00V C 0.2783(2) 0.5733(2) 0.97573(18) 0.0271(5) Uani 1 1 d . . . . .
C00W C 0.4259(2) 0.10539(19) 0.34071(18) 0.0286(5) Uani 1 1 d . . . . .
C00X C 0.4812(2) 0.3617(2) 0.56266(19) 0.0297(5) Uani 1 1 d . . . . .
C00Y C 0.5309(2) 0.4820(2) 0.62458(19) 0.0328(5) Uani 1 1 d . . . . .
C00Z C 0.6704(2) 0.3135(2) 0.59187(19) 0.0308(5) Uani 1 1 d . . . . .
C010 C 0.5015(2) 0.1480(2) 0.27398(19) 0.0325(5) Uani 1 1 d . . . . .
C011 C 0.6537(2) 0.5182(2) 0.66978(19) 0.0343(5) Uani 1 1 d . . . . .
C012 C 0.3871(2) 0.5544(2) 0.92368(18) 0.0318(5) Uani 1 1 d . . . . .
C013 C 0.1548(2) 0.5220(2) 0.72845(19) 0.0332(5) Uani 1 1 d . . . . .
C014 C 0.2986(2) 0.6651(2) 1.08427(19) 0.0339(5) Uani 1 1 d . . . . .
C015 C 0.1855(2) 0.0441(2) 0.6538(2) 0.0325(5) Uani 1 1 d . . . . .
H01A H 0.129819 0.026754 0.585111 0.039 Uiso 1 1 calc R U . . .
H01B H 0.215616 0.132166 0.694089 0.039 Uiso 1 1 calc R U . . .
C016 C 0.0697(2) 0.3256(2) 0.7040(2) 0.0352(5) Uani 1 1 d . . . . .
C017 C 0.0804(2) 0.2191(2) 1.0467(2) 0.0331(5) Uani 1 1 d . . . . .
H01F H 0.169621 0.259309 1.070188 0.040 Uiso 1 1 calc R U . . .
H01G H 0.071477 0.160166 0.966412 0.040 Uiso 1 1 calc R U . . .
C018 C 0.7233(2) 0.4336(2) 0.65465(19) 0.0356(5) Uani 1 1 d . . . . .
C019 C 0.3116(2) 0.0312(2) 0.2850(2) 0.0351(5) Uani 1 1 d . . . . .
C01A C 0.5046(2) 0.6214(2) 0.9715(2) 0.0371(6) Uani 1 1 d . . . . .
C01B C 0.4152(2) 0.7336(2) 1.1362(2) 0.0390(6) Uani 1 1 d . . . . .
C01C C 0.5185(2) 0.7126(2) 1.0785(2) 0.0397(6) Uani 1 1 d . . . . .
C01D C 0.2744(2) 0.0035(2) 0.1729(2) 0.0425(6) Uani 1 1 d . . . . .
C01E C 0.1381(2) 0.4898(3) 0.6126(2) 0.0429(6) Uani 1 1 d . . . . .
C01F C 0.1178(2) -0.0064(2) 0.7303(2) 0.0397(6) Uani 1 1 d . . . . .
H01C H 0.093091 -0.094063 0.690521 0.060 Uiso 1 1 calc R U . . .
H01D H 0.043169 0.026899 0.750913 0.060 Uiso 1 1 calc R U . . .
H01E H 0.172985 0.014990 0.799398 0.060 Uiso 1 1 calc R U . . .
C01G C 0.0545(2) 0.2899(3) 0.5878(2) 0.0454(7) Uani 1 1 d . . . . .
C1 C 0.4655(3) 0.1235(2) 0.1616(2) 0.0423(6) Uani 1 1 d . . . . .
B2 B 0.1437(2) 0.4859(2) 0.9152(2) 0.0281(5) Uani 1 1 d . . . . .
B3 B 0.4734(2) 0.1349(2) 0.4710(2) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.3509(3) 0.0512(3) 0.1119(2) 0.0469(7) Uani 1 1 d . . . . .
C6 C 0.0883(2) 0.3728(3) 0.5421(2) 0.0488(7) Uani 1 1 d . . . . .
C2 C 0.0315(3) 0.1589(3) 1.1226(2) 0.0475(6) Uani 1 1 d . . . . .
H2A H -0.058642 0.126617 1.102619 0.071 Uiso 1 1 calc R U . . .
H2B H 0.047292 0.217489 1.202078 0.071 Uiso 1 1 calc R U . . .
H2C H 0.073745 0.093225 1.112603 0.071 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 C00X 1.352(3) . ?
F002 C010 1.343(3) . ?
F003 C012 1.353(3) . ?
F004 C013 1.350(3) . ?
F005 C00Z 1.348(3) . ?
F006 C016 1.350(3) . ?
F007 C00Y 1.347(3) . ?
F008 C019 1.348(3) . ?
F009 C011 1.343(3) . ?
O00A C00R 1.290(3) . ?
O00A B3 1.543(3) . ?
F00B C018 1.347(3) . ?
F00C C014 1.350(3) . ?
O00D C00R 1.294(3) . ?
O00D C015 1.477(3) . ?
O00E C00S 1.291(2) . ?
O00E B2 1.548(3) . ?
O00F C00S 1.298(3) . ?
O00F C017 1.464(3) . ?
F00G C01A 1.341(3) . ?
F00H C01B 1.345(3) . ?
F00I C01C 1.345(3) . ?
F00J C01D 1.352(3) . ?
F00K C1 1.344(3) . ?
F00L C01E 1.341(3) . ?
F00M C01G 1.349(3) . ?
F00N C5 1.349(3) . ?
F00O C6 1.342(3) . ?
N00P N00P 1.413(4) 2_567 ?
N00P C00S 1.303(3) . ?
N00P B2 1.572(3) 2_567 ?
N00Q N00Q 1.423(3) 2_656 ?
N00Q C00R 1.310(3) . ?
N00Q B3 1.572(3) 2_656 ?
C00T C00X 1.388(3) . ?
C00T C00Z 1.384(3) . ?
C00T B3 1.618(3) . ?
C00U C013 1.385(3) . ?
C00U C016 1.384(3) . ?
C00U B2 1.613(3) . ?
C00V C012 1.390(3) . ?
C00V C014 1.388(3) . ?
C00V B2 1.625(3) . ?
C00W C010 1.386(3) . ?
C00W C019 1.392(3) . ?
C00W B3 1.621(3) . ?
C00X C00Y 1.376(3) . ?
C00Y C011 1.374(3) . ?
C00Z C018 1.383(3) . ?
C010 C1 1.387(3) . ?
C011 C018 1.369(4) . ?
C012 C01A 1.373(3) . ?
C013 C01E 1.381(3) . ?
C014 C01B 1.381(3) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C01F 1.500(3) . ?
C016 C01G 1.378(4) . ?
C017 H01F 0.9900 . ?
C017 H01G 0.9900 . ?
C017 C2 1.498(3) . ?
C019 C01D 1.377(3) . ?
C01A C01C 1.373(4) . ?
C01B C01C 1.374(4) . ?
C01D C5 1.368(4) . ?
C01E C6 1.365(4) . ?
C01F H01C 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01G C6 1.373(4) . ?
C1 C5 1.371(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
C00R O00A B3 110.82(16) . . ?
C00R O00D C015 116.70(17) . . ?
C00S O00E B2 110.39(16) . . ?
C00S O00F C017 117.52(16) . . ?
N00P N00P B2 109.4(2) 2_567 2_567 ?
C00S N00P N00P 107.3(2) . 2_567 ?
C00S N00P B2 143.20(19) . 2_567 ?
N00Q N00Q B3 109.16(19) 2_656 2_656 ?
C00R N00Q N00Q 106.9(2) . 2_656 ?
C00R N00Q B3 143.46(18) . 2_656 ?
O00A C00R O00D 123.28(18) . . ?
O00A C00R N00Q 116.74(18) . . ?
O00D C00R N00Q 119.97(19) . . ?
O00E C00S O00F 123.71(19) . . ?
O00E C00S N00P 116.92(18) . . ?
O00F C00S N00P 119.37(18) . . ?
C00X C00T B3 117.20(19) . . ?
C00Z C00T C00X 114.4(2) . . ?
C00Z C00T B3 128.37(19) . . ?
C013 C00U B2 121.3(2) . . ?
C016 C00U C013 114.6(2) . . ?
C016 C00U B2 124.0(2) . . ?
C012 C00V B2 121.02(19) . . ?
C014 C00V C012 113.9(2) . . ?
C014 C00V B2 124.94(19) . . ?
C010 C00W C019 114.8(2) . . ?
C010 C00W B3 121.4(2) . . ?
C019 C00W B3 123.7(2) . . ?
F001 C00X C00T 119.3(2) . . ?
F001 C00X C00Y 116.87(19) . . ?
C00Y C00X C00T 123.9(2) . . ?
F007 C00Y C00X 121.0(2) . . ?
F007 C00Y C011 119.7(2) . . ?
C011 C00Y C00X 119.3(2) . . ?
F005 C00Z C00T 120.3(2) . . ?
F005 C00Z C018 116.4(2) . . ?
C018 C00Z C00T 123.3(2) . . ?
F002 C010 C00W 119.9(2) . . ?
F002 C010 C1 116.8(2) . . ?
C00W C010 C1 123.3(2) . . ?
F009 C011 C00Y 120.3(2) . . ?
F009 C011 C018 120.3(2) . . ?
C018 C011 C00Y 119.3(2) . . ?
F003 C012 C00V 119.7(2) . . ?
F003 C012 C01A 116.0(2) . . ?
C01A C012 C00V 124.3(2) . . ?
F004 C013 C00U 119.54(19) . . ?
F004 C013 C01E 116.7(2) . . ?
C01E C013 C00U 123.8(2) . . ?
F00C C014 C00V 120.2(2) . . ?
F00C C014 C01B 116.1(2) . . ?
C01B C014 C00V 123.7(2) . . ?
O00D C015 H01A 110.6 . . ?
O00D C015 H01B 110.6 . . ?
O00D C015 C01F 105.56(19) . . ?
H01A C015 H01B 108.8 . . ?
C01F C015 H01A 110.6 . . ?
C01F C015 H01B 110.6 . . ?
F006 C016 C00U 120.9(2) . . ?
F006 C016 C01G 116.1(2) . . ?
C01G C016 C00U 123.0(2) . . ?
O00F C017 H01F 110.8 . . ?
O00F C017 H01G 110.8 . . ?
O00F C017 C2 104.52(19) . . ?
H01F C017 H01G 108.9 . . ?
C2 C017 H01F 110.8 . . ?
C2 C017 H01G 110.8 . . ?
F00B C018 C00Z 120.8(2) . . ?
F00B C018 C011 119.4(2) . . ?
C011 C018 C00Z 119.8(2) . . ?
F008 C019 C00W 120.9(2) . . ?
F008 C019 C01D 116.0(2) . . ?
C01D C019 C00W 123.1(2) . . ?
F00G C01A C012 120.7(2) . . ?
F00G C01A C01C 120.1(2) . . ?
C01C C01A C012 119.2(2) . . ?
F00H C01B C014 120.8(2) . . ?
F00H C01B C01C 119.8(2) . . ?
C01C C01B C014 119.4(2) . . ?
F00I C01C C01A 120.1(2) . . ?
F00I C01C C01B 120.4(2) . . ?
C01A C01C C01B 119.5(2) . . ?
F00J C01D C019 120.2(2) . . ?
F00J C01D C5 120.1(2) . . ?
C5 C01D C019 119.8(2) . . ?
F00L C01E C013 120.9(3) . . ?
F00L C01E C6 119.9(2) . . ?
C6 C01E C013 119.1(2) . . ?
C015 C01F H01C 109.5 . . ?
C015 C01F H01D 109.5 . . ?
C015 C01F H01E 109.5 . . ?
H01C C01F H01D 109.5 . . ?
H01C C01F H01E 109.5 . . ?
H01D C01F H01E 109.5 . . ?
F00M C01G C016 119.7(3) . . ?
F00M C01G C6 120.4(2) . . ?
C6 C01G C016 119.9(2) . . ?
F00K C1 C010 120.5(2) . . ?
F00K C1 C5 120.4(2) . . ?
C5 C1 C010 119.1(2) . . ?
O00E B2 N00P 95.86(16) . 2_567 ?
O00E B2 C00U 113.37(19) . . ?
O00E B2 C00V 106.26(17) . . ?
N00P B2 C00U 109.69(18) 2_567 . ?
N00P B2 C00V 114.86(19) 2_567 . ?
C00U B2 C00V 115.21(17) . . ?
O00A B3 N00Q 96.03(16) . 2_656 ?
O00A B3 C00T 106.35(17) . . ?
O00A B3 C00W 112.27(18) . . ?
N00Q B3 C00T 116.74(18) 2_656 . ?
N00Q B3 C00W 109.76(18) 2_656 . ?
C00T B3 C00W 114.21(18) . . ?
F00N C5 C01D 120.1(3) . . ?
F00N C5 C1 120.1(3) . . ?
C01D C5 C1 119.8(2) . . ?
F00O C6 C01E 120.6(3) . . ?
F00O C6 C01G 119.9(3) . . ?
C01E C6 C01G 119.5(2) . . ?
C017 C2 H2A 109.5 . . ?
C017 C2 H2B 109.5 . . ?
C017 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C00X C00Y F007 1.3(3) . . . . ?
F001 C00X C00Y C011 -178.9(2) . . . . ?
F002 C010 C1 F00K -2.2(3) . . . . ?
F002 C010 C1 C5 177.6(2) . . . . ?
F003 C012 C01A F00G 1.7(3) . . . . ?
F003 C012 C01A C01C -177.4(2) . . . . ?
F004 C013 C01E F00L -1.0(3) . . . . ?
F004 C013 C01E C6 178.7(2) . . . . ?
F005 C00Z C018 F00B -0.2(3) . . . . ?
F005 C00Z C018 C011 179.2(2) . . . . ?
F006 C016 C01G F00M -1.5(3) . . . . ?
F006 C016 C01G C6 177.7(2) . . . . ?
F007 C00Y C011 F009 -1.4(3) . . . . ?
F007 C00Y C011 C018 178.2(2) . . . . ?
F008 C019 C01D F00J 0.0(3) . . . . ?
F008 C019 C01D C5 -179.8(2) . . . . ?
F009 C011 C018 F00B 0.6(3) . . . . ?
F009 C011 C018 C00Z -178.7(2) . . . . ?
F00C C014 C01B F00H -0.6(3) . . . . ?
F00C C014 C01B C01C 178.9(2) . . . . ?
F00G C01A C01C F00I 0.8(4) . . . . ?
F00G C01A C01C C01B -178.0(2) . . . . ?
F00H C01B C01C F00I -1.2(4) . . . . ?
F00H C01B C01C C01A 177.6(2) . . . . ?
F00J C01D C5 F00N 2.5(4) . . . . ?
F00J C01D C5 C1 -177.9(2) . . . . ?
F00K C1 C5 F00N -1.2(4) . . . . ?
F00K C1 C5 C01D 179.2(2) . . . . ?
F00L C01E C6 F00O 1.5(4) . . . . ?
F00L C01E C6 C01G -179.6(2) . . . . ?
F00M C01G C6 F00O -1.1(4) . . . . ?
F00M C01G C6 C01E 180.0(2) . . . . ?
N00P N00P C00S O00E 0.4(3) 2_567 . . . ?
N00P N00P C00S O00F 179.7(2) 2_567 . . . ?
N00Q N00Q C00R O00A 4.2(3) 2_656 . . . ?
N00Q N00Q C00R O00D -174.7(2) 2_656 . . . ?
C00R O00A B3 N00Q -2.7(2) . . . 2_656 ?
C00R O00A B3 C00T -122.84(18) . . . . ?
C00R O00A B3 C00W 111.6(2) . . . . ?
C00R O00D C015 C01F -174.60(19) . . . . ?
C00S O00E B2 N00P -2.7(2) . . . 2_567 ?
C00S O00E B2 C00U -117.15(19) . . . . ?
C00S O00E B2 C00V 115.31(18) . . . . ?
C00S O00F C017 C2 172.2(2) . . . . ?
C00T C00X C00Y F007 -179.2(2) . . . . ?
C00T C00X C00Y C011 0.6(3) . . . . ?
C00T C00Z C018 F00B 179.9(2) . . . . ?
C00T C00Z C018 C011 -0.7(4) . . . . ?
C00U C013 C01E F00L 180.0(2) . . . . ?
C00U C013 C01E C6 -0.3(4) . . . . ?
C00U C016 C01G F00M 177.9(2) . . . . ?
C00U C016 C01G C6 -2.9(4) . . . . ?
C00V C012 C01A F00G -179.9(2) . . . . ?
C00V C012 C01A C01C 1.0(4) . . . . ?
C00V C014 C01B F00H -178.7(2) . . . . ?
C00V C014 C01B C01C 0.7(4) . . . . ?
C00W C010 C1 F00K 178.6(2) . . . . ?
C00W C010 C1 C5 -1.6(4) . . . . ?
C00W C019 C01D F00J 178.8(2) . . . . ?
C00W C019 C01D C5 -0.9(4) . . . . ?
C00X C00T C00Z F005 179.89(19) . . . . ?
C00X C00T C00Z C018 -0.2(3) . . . . ?
C00X C00T B3 O00A -60.1(2) . . . . ?
C00X C00T B3 N00Q -165.82(18) . . . 2_656 ?
C00X C00T B3 C00W 64.3(2) . . . . ?
C00X C00Y C011 F009 178.79(19) . . . . ?
C00X C00Y C011 C018 -1.6(3) . . . . ?
C00Y C011 C018 F00B -179.0(2) . . . . ?
C00Y C011 C018 C00Z 1.6(3) . . . . ?
C00Z C00T C00X F001 179.81(19) . . . . ?
C00Z C00T C00X C00Y 0.3(3) . . . . ?
C00Z C00T B3 O00A 117.8(2) . . . . ?
C00Z C00T B3 N00Q 12.1(3) . . . 2_656 ?
C00Z C00T B3 C00W -117.8(2) . . . . ?
C010 C00W C019 F008 177.6(2) . . . . ?
C010 C00W C019 C01D -1.1(3) . . . . ?
C010 C00W B3 O00A 163.42(19) . . . . ?
C010 C00W B3 N00Q -91.0(2) . . . 2_656 ?
C010 C00W B3 C00T 42.2(3) . . . . ?
C010 C1 C5 F00N 178.9(2) . . . . ?
C010 C1 C5 C01D -0.6(4) . . . . ?
C012 C00V C014 F00C -176.9(2) . . . . ?
C012 C00V C014 C01B 1.2(3) . . . . ?
C012 C00V B2 O00E 88.1(2) . . . . ?
C012 C00V B2 N00P -167.3(2) . . . 2_567 ?
C012 C00V B2 C00U -38.4(3) . . . . ?
C012 C01A C01C F00I 179.8(2) . . . . ?
C012 C01A C01C C01B 1.0(4) . . . . ?
C013 C00U C016 F006 -177.49(19) . . . . ?
C013 C00U C016 C01G 3.1(3) . . . . ?
C013 C00U B2 O00E -168.52(18) . . . . ?
C013 C00U B2 N00P 85.7(2) . . . 2_567 ?
C013 C00U B2 C00V -45.8(3) . . . . ?
C013 C01E C6 F00O -178.2(2) . . . . ?
C013 C01E C6 C01G 0.7(4) . . . . ?
C014 C00V C012 F003 176.3(2) . . . . ?
C014 C00V C012 C01A -2.1(3) . . . . ?
C014 C00V B2 O00E -86.6(3) . . . . ?
C014 C00V B2 N00P 18.0(3) . . . 2_567 ?
C014 C00V B2 C00U 147.0(2) . . . . ?
C014 C01B C01C F00I 179.3(2) . . . . ?
C014 C01B C01C C01A -1.9(4) . . . . ?
C015 O00D C00R O00A 5.5(3) . . . . ?
C015 O00D C00R N00Q -175.64(19) . . . . ?
C016 C00U C013 F004 179.51(19) . . . . ?
C016 C00U C013 C01E -1.5(3) . . . . ?
C016 C00U B2 O00E 13.9(3) . . . . ?
C016 C00U B2 N00P -91.9(2) . . . 2_567 ?
C016 C00U B2 C00V 136.7(2) . . . . ?
C016 C01G C6 F00O 179.7(2) . . . . ?
C016 C01G C6 C01E 0.8(4) . . . . ?
C017 O00F C00S O00E 2.5(3) . . . . ?
C017 O00F C00S N00P -176.67(19) . . . . ?
C019 C00W C010 F002 -176.79(19) . . . . ?
C019 C00W C010 C1 2.4(3) . . . . ?
C019 C00W B3 O00A -20.4(3) . . . . ?
C019 C00W B3 N00Q 85.2(3) . . . 2_656 ?
C019 C00W B3 C00T -141.5(2) . . . . ?
C019 C01D C5 F00N -177.7(2) . . . . ?
C019 C01D C5 C1 1.9(4) . . . . ?
B2 O00E C00S O00F -177.5(2) . . . . ?
B2 O00E C00S N00P 1.7(3) . . . . ?
B2 N00P C00S O00E 176.7(3) 2_567 . . . ?
B2 N00P C00S O00F -4.0(4) 2_567 . . . ?
B2 C00U C013 F004 1.8(3) . . . . ?
B2 C00U C013 C01E -179.3(2) . . . . ?
B2 C00U C016 F006 0.2(3) . . . . ?
B2 C00U C016 C01G -179.2(2) . . . . ?
B2 C00V C012 F003 1.1(3) . . . . ?
B2 C00V C012 C01A -177.3(2) . . . . ?
B2 C00V C014 F00C -1.9(3) . . . . ?
B2 C00V C014 C01B 176.2(2) . . . . ?
B3 O00A C00R O00D 178.18(19) . . . . ?
B3 O00A C00R N00Q -0.7(3) . . . . ?
B3 N00Q C00R O00A 175.0(3) 2_656 . . . ?
B3 N00Q C00R O00D -4.0(4) 2_656 . . . ?
B3 C00T C00X F001 -2.0(3) . . . . ?
B3 C00T C00X C00Y 178.5(2) . . . . ?
B3 C00T C00Z F005 1.9(3) . . . . ?
B3 C00T C00Z C018 -178.2(2) . . . . ?
B3 C00W C010 F002 -0.3(3) . . . . ?
B3 C00W C010 C1 178.9(2) . . . . ?
B3 C00W C019 F008 1.2(3) . . . . ?
B3 C00W C019 C01D -177.6(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_2
_database_code_depnum_ccdc_archive 'CCDC 2216976'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H38 B2 N2 O4'
_chemical_formula_sum            'C34 H38 B2 N2 O4'
_chemical_formula_weight         560.28
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.0260(3)
_cell_length_b                   17.8532(5)
_cell_length_c                   16.0548(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7230(10)
_cell_angle_gamma                90
_cell_volume                     3149.65(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      66.646
_cell_measurement_theta_min      3.709
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.9425.
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    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.701
_diffrn_reflns_theta_max         66.701
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4716
_reflns_number_total             5563
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.045
_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)+(0.0465P)²+0.6326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0938
_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:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00Y), C00Z(H00), C011(H011),
 C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00D), C00U(H00H,H00I,H00Q), C00W(H00U,H00W,H00X), C00Y(H00Z,H,
 HA), C010(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_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
O4 O 0.14458(7) 0.34360(5) 0.79130(5) 0.02247(19) Uani 1 1 d . . . . .
O1 O 0.43274(7) 0.40465(5) 0.64527(5) 0.02556(19) Uani 1 1 d . . . . .
O3 O 0.27209(7) 0.40909(5) 0.88573(5) 0.02556(19) Uani 1 1 d . . . . .
O2 O 0.32084(8) 0.32771(5) 0.55431(5) 0.0295(2) Uani 1 1 d . . . . .
N1 N 0.33174(8) 0.37343(6) 0.76230(6) 0.0216(2) Uani 1 1 d . . . . .
N2 N 0.28527(8) 0.33401(6) 0.68989(6) 0.0218(2) Uani 1 1 d . . . . .
C007 C 0.24594(10) 0.37604(7) 0.81387(7) 0.0207(2) Uani 1 1 d . . . . .
C008 C 0.34727(10) 0.35644(7) 0.62802(7) 0.0226(2) Uani 1 1 d . . . . .
C009 C 0.57090(10) 0.39017(7) 0.78204(8) 0.0236(3) Uani 1 1 d . . . . .
C00A C 0.05114(10) 0.33802(7) 0.63729(7) 0.0230(2) Uani 1 1 d . . . . .
C00B C 0.14813(10) 0.21548(7) 0.71987(7) 0.0231(2) Uani 1 1 d . . . . .
C00C C 0.24134(11) 0.16629(7) 0.70316(8) 0.0262(3) Uani 1 1 d . . . . .
H00C H 0.310761 0.185177 0.678761 0.031 Uiso 1 1 calc R U . . .
C00D C 0.41765(10) 0.51050(7) 0.75580(8) 0.0255(3) Uani 1 1 d . . . . .
C00E C 0.67487(11) 0.38735(7) 0.73782(9) 0.0294(3) Uani 1 1 d . . . . .
H00E H 0.670893 0.405821 0.682166 0.035 Uiso 1 1 calc R U . . .
C00F C 0.03608(11) 0.41556(7) 0.62989(8) 0.0279(3) Uani 1 1 d . . . . .
H00F H 0.088866 0.447533 0.663402 0.033 Uiso 1 1 calc R U . . .
C00G C 0.58188(11) 0.36337(8) 0.86390(9) 0.0300(3) Uani 1 1 d . . . . .
H00G H 0.512943 0.364678 0.895684 0.036 Uiso 1 1 calc R U . . .
C00H C 0.17584(11) 0.43403(8) 0.94026(8) 0.0272(3) Uani 1 1 d . . . . .
C00I C 0.39010(11) 0.34734(8) 0.48056(8) 0.0275(3) Uani 1 1 d . . . . .
C00J C 0.04735(11) 0.18470(8) 0.75529(9) 0.0319(3) Uani 1 1 d . . . . .
H00J H -0.018332 0.216464 0.766842 0.038 Uiso 1 1 calc R U . . .
C00K C 0.23523(12) 0.09033(8) 0.72132(8) 0.0311(3) Uani 1 1 d . . . . .
H00K H 0.300033 0.058071 0.709244 0.037 Uiso 1 1 calc R U . . .
C00L C -0.02734(12) 0.29356(8) 0.58601(9) 0.0335(3) Uani 1 1 d . . . . .
H00L H -0.019576 0.240604 0.588899 0.040 Uiso 1 1 calc R U . . .
C00M C 0.45602(12) 0.54573(8) 0.83102(9) 0.0340(3) Uani 1 1 d . . . . .
H00M H 0.502945 0.518167 0.872795 0.041 Uiso 1 1 calc R U . . .
C00N C -0.05343(13) 0.44729(8) 0.57520(9) 0.0350(3) Uani 1 1 d . . . . .
H00N H -0.061883 0.500188 0.572031 0.042 Uiso 1 1 calc R U . . .
C00O C 0.13549(13) 0.06168(8) 0.75676(9) 0.0344(3) Uani 1 1 d . . . . .
H00O H 0.131368 0.009799 0.769389 0.041 Uiso 1 1 calc R U . . .
C00P C 0.34834(13) 0.55340(9) 0.69668(10) 0.0381(3) Uani 1 1 d . . . . .
H00P H 0.320079 0.531077 0.644976 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.11998(12) 0.36586(8) 0.97804(9) 0.0335(3) Uani 1 1 d . . . . .
H00A H 0.078263 0.335583 0.933526 0.050 Uiso 1 1 calc R U . . .
H00B H 0.061357 0.381894 1.017128 0.050 Uiso 1 1 calc R U . . .
H00D H 0.184162 0.335944 1.007941 0.050 Uiso 1 1 calc R U . . .
C00R C 0.69110(12) 0.33477(8) 0.90029(10) 0.0358(3) Uani 1 1 d . . . . .
H00R H 0.696272 0.317385 0.956392 0.043 Uiso 1 1 calc R U . . .
C00S C 0.04118(13) 0.10915(8) 0.77386(10) 0.0379(3) Uani 1 1 d . . . . .
H00S H -0.027828 0.089789 0.798376 0.045 Uiso 1 1 calc R U . . .
C00T C 0.79193(12) 0.33167(8) 0.85482(10) 0.0367(3) Uani 1 1 d . . . . .
H00T H 0.866331 0.311517 0.879182 0.044 Uiso 1 1 calc R U . . .
C00U C 0.52408(12) 0.33034(10) 0.50032(9) 0.0390(3) Uani 1 1 d . . . . .
H00H H 0.560067 0.367911 0.539424 0.059 Uiso 1 1 calc R U . . .
H00I H 0.565605 0.331631 0.448666 0.059 Uiso 1 1 calc R U . . .
H00Q H 0.533182 0.280506 0.525645 0.059 Uiso 1 1 calc R U . . .
C00V C 0.78394(12) 0.35813(8) 0.77345(10) 0.0363(3) Uani 1 1 d . . . . .
H00V H 0.853129 0.356309 0.741936 0.044 Uiso 1 1 calc R U . . .
C00W C 0.33370(14) 0.29429(9) 0.41474(9) 0.0401(3) Uani 1 1 d . . . . .
H00U H 0.346220 0.242502 0.433782 0.060 Uiso 1 1 calc R U . . .
H00W H 0.372085 0.301604 0.362421 0.060 Uiso 1 1 calc R U . . .
H00X H 0.246282 0.304426 0.405428 0.060 Uiso 1 1 calc R U . . .
C00X C -0.13023(14) 0.40176(9) 0.52535(10) 0.0423(4) Uani 1 1 d . . . . .
H00Y H -0.191746 0.423095 0.487730 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.25040(14) 0.47949(10) 1.00576(9) 0.0424(4) Uani 1 1 d . . . . .
H00Z H 0.313434 0.447617 1.033980 0.064 Uiso 1 1 calc R U . . .
H H 0.197163 0.498694 1.046820 0.064 Uiso 1 1 calc R U . . .
HA H 0.288790 0.521552 0.978810 0.064 Uiso 1 1 calc R U . . .
C00Z C -0.11692(14) 0.32503(10) 0.53063(11) 0.0457(4) Uani 1 1 d . . . . .
H00 H -0.169228 0.293476 0.496237 0.055 Uiso 1 1 calc R U . . .
C010 C 0.08488(15) 0.48193(9) 0.88842(10) 0.0432(4) Uani 1 1 d . . . . .
H01A H 0.128320 0.519687 0.858027 0.065 Uiso 1 1 calc R U . . .
H01B H 0.030894 0.506918 0.925236 0.065 Uiso 1 1 calc R U . . .
H01C H 0.036533 0.450204 0.848460 0.065 Uiso 1 1 calc R U . . .
C011 C 0.42751(15) 0.61989(9) 0.84647(12) 0.0477(4) Uani 1 1 d . . . . .
H011 H 0.454516 0.642305 0.898385 0.057 Uiso 1 1 calc R U . . .
B2 B 0.15214(11) 0.30329(8) 0.70358(8) 0.0216(3) Uani 1 1 d . . . . .
C013 C 0.36596(15) 0.42832(9) 0.45714(10) 0.0431(4) Uani 1 1 d . . . . .
H01D H 0.278007 0.436626 0.448096 0.065 Uiso 1 1 calc R U . . .
H01E H 0.404306 0.439989 0.405747 0.065 Uiso 1 1 calc R U . . .
H01F H 0.399930 0.460832 0.502401 0.065 Uiso 1 1 calc R U . . .
B1 B 0.44503(12) 0.42347(8) 0.74069(8) 0.0230(3) Uani 1 1 d . . . . .
C015 C 0.31960(16) 0.62763(9) 0.71129(12) 0.0507(4) Uani 1 1 d . . . . .
H015 H 0.272380 0.655381 0.669830 0.061 Uiso 1 1 calc R U . . .
C016 C 0.35966(16) 0.66131(9) 0.78622(13) 0.0523(4) Uani 1 1 d . . . . .
H016 H 0.340852 0.712276 0.796260 0.063 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
O4 C007 1.2841(14) . ?
O4 B2 1.5898(15) . ?
O1 C008 1.2895(15) . ?
O1 B1 1.5633(15) . ?
O3 C007 1.3067(14) . ?
O3 C00H 1.4980(14) . ?
O2 C008 1.3007(15) . ?
O2 C00I 1.5024(14) . ?
N1 N2 1.4182(13) . ?
N1 C007 1.3084(15) . ?
N1 B1 1.5969(16) . ?
N2 C008 1.3137(16) . ?
N2 B2 1.5991(15) . ?
C009 C00E 1.3982(17) . ?
C009 C00G 1.3946(19) . ?
C009 B1 1.6026(17) . ?
C00A C00F 1.3980(18) . ?
C00A C00L 1.3927(18) . ?
C00A B2 1.6007(18) . ?
C00B C00C 1.3946(17) . ?
C00B C00J 1.4015(18) . ?
C00B B2 1.5905(18) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.3899(19) . ?
C00D C00M 1.3959(19) . ?
C00D C00P 1.3971(19) . ?
C00D B1 1.6050(19) . ?
C00E H00E 0.9500 . ?
C00E C00V 1.3901(19) . ?
C00F H00F 0.9500 . ?
C00F C00N 1.3869(19) . ?
C00G H00G 0.9500 . ?
C00G C00R 1.3916(19) . ?
C00H C00Q 1.5134(19) . ?
C00H C00Y 1.5158(18) . ?
C00H C010 1.5141(19) . ?
C00I C00U 1.5159(18) . ?
C00I C00W 1.5139(18) . ?
C00I C013 1.512(2) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.384(2) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.378(2) . ?
C00L H00L 0.9500 . ?
C00L C00Z 1.392(2) . ?
C00M H00M 0.9500 . ?
C00M C011 1.388(2) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.381(2) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.386(2) . ?
C00P H00P 0.9500 . ?
C00P C015 1.387(2) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00D 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00T 1.380(2) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00V 1.385(2) . ?
C00U H00H 0.9800 . ?
C00U H00I 0.9800 . ?
C00U H00Q 0.9800 . ?
C00V H00V 0.9500 . ?
C00W H00U 0.9800 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00X H00Y 0.9500 . ?
C00X C00Z 1.379(2) . ?
C00Y H00Z 0.9800 . ?
C00Y H 0.9800 . ?
C00Y HA 0.9800 . ?
C00Z H00 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C016 1.387(3) . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C015 H015 0.9500 . ?
C015 C016 1.384(3) . ?
C016 H016 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O4 B2 110.26(9) . . ?
C008 O1 B1 110.90(9) . . ?
C007 O3 C00H 122.33(9) . . ?
C008 O2 C00I 122.33(9) . . ?
N2 N1 B1 109.62(9) . . ?
C007 N1 N2 107.77(9) . . ?
C007 N1 B1 137.47(10) . . ?
N1 N2 B2 109.35(9) . . ?
C008 N2 N1 107.04(9) . . ?
C008 N2 B2 138.52(10) . . ?
O4 C007 O3 125.21(10) . . ?
O4 C007 N1 117.59(10) . . ?
O3 C007 N1 117.15(10) . . ?
O1 C008 O2 124.31(11) . . ?
O1 C008 N2 117.24(11) . . ?
O2 C008 N2 118.43(11) . . ?
C00E C009 B1 121.42(11) . . ?
C00G C009 C00E 117.06(11) . . ?
C00G C009 B1 121.51(11) . . ?
C00F C00A B2 120.75(11) . . ?
C00L C00A C00F 116.78(12) . . ?
C00L C00A B2 122.45(11) . . ?
C00C C00B C00J 116.91(12) . . ?
C00C C00B B2 123.93(11) . . ?
C00J C00B B2 119.14(11) . . ?
C00B C00C H00C 119.2 . . ?
C00K C00C C00B 121.67(12) . . ?
C00K C00C H00C 119.2 . . ?
C00M C00D C00P 116.78(13) . . ?
C00M C00D B1 121.30(12) . . ?
C00P C00D B1 121.82(12) . . ?
C009 C00E H00E 119.3 . . ?
C00V C00E C009 121.49(13) . . ?
C00V C00E H00E 119.3 . . ?
C00A C00F H00F 118.9 . . ?
C00N C00F C00A 122.11(12) . . ?
C00N C00F H00F 118.9 . . ?
C009 C00G H00G 119.1 . . ?
C00R C00G C009 121.77(12) . . ?
C00R C00G H00G 119.1 . . ?
O3 C00H C00Q 109.05(10) . . ?
O3 C00H C00Y 101.23(10) . . ?
O3 C00H C010 108.41(10) . . ?
C00Q C00H C00Y 111.59(11) . . ?
C00Q C00H C010 113.68(12) . . ?
C010 C00H C00Y 112.07(13) . . ?
O2 C00I C00U 109.77(10) . . ?
O2 C00I C00W 101.42(10) . . ?
O2 C00I C013 109.18(11) . . ?
C00W C00I C00U 110.98(12) . . ?
C013 C00I C00U 113.08(12) . . ?
C013 C00I C00W 111.77(12) . . ?
C00B C00J H00J 119.2 . . ?
C00S C00J C00B 121.61(12) . . ?
C00S C00J H00J 119.2 . . ?
C00C C00K H00K 119.9 . . ?
C00O C00K C00C 120.20(12) . . ?
C00O C00K H00K 119.9 . . ?
C00A C00L H00L 119.3 . . ?
C00Z C00L C00A 121.41(13) . . ?
C00Z C00L H00L 119.3 . . ?
C00D C00M H00M 119.1 . . ?
C011 C00M C00D 121.84(14) . . ?
C011 C00M H00M 119.1 . . ?
C00F C00N H00N 120.1 . . ?
C00X C00N C00F 119.80(14) . . ?
C00X C00N H00N 120.1 . . ?
C00K C00O H00O 120.3 . . ?
C00K C00O C00S 119.48(13) . . ?
C00S C00O H00O 120.3 . . ?
C00D C00P H00P 119.0 . . ?
C015 C00P C00D 121.92(15) . . ?
C015 C00P H00P 119.0 . . ?
C00H C00Q H00A 109.5 . . ?
C00H C00Q H00B 109.5 . . ?
C00H C00Q H00D 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00D 109.5 . . ?
H00B C00Q H00D 109.5 . . ?
C00G C00R H00R 120.0 . . ?
C00T C00R C00G 119.97(14) . . ?
C00T C00R H00R 120.0 . . ?
C00J C00S C00O 120.13(13) . . ?
C00J C00S H00S 119.9 . . ?
C00O C00S H00S 119.9 . . ?
C00R C00T H00T 120.2 . . ?
C00R C00T C00V 119.58(12) . . ?
C00V C00T H00T 120.2 . . ?
C00I C00U H00H 109.5 . . ?
C00I C00U H00I 109.5 . . ?
C00I C00U H00Q 109.5 . . ?
H00H C00U H00I 109.5 . . ?
H00H C00U H00Q 109.5 . . ?
H00I C00U H00Q 109.5 . . ?
C00E C00V H00V 119.9 . . ?
C00T C00V C00E 120.12(13) . . ?
C00T C00V H00V 119.9 . . ?
C00I C00W H00U 109.5 . . ?
C00I C00W H00W 109.5 . . ?
C00I C00W H00X 109.5 . . ?
H00U C00W H00W 109.5 . . ?
H00U C00W H00X 109.5 . . ?
H00W C00W H00X 109.5 . . ?
C00N C00X H00Y 120.3 . . ?
C00Z C00X C00N 119.46(13) . . ?
C00Z C00X H00Y 120.3 . . ?
C00H C00Y H00Z 109.5 . . ?
C00H C00Y H 109.5 . . ?
C00H C00Y HA 109.5 . . ?
H00Z C00Y H 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00L C00Z H00 119.8 . . ?
C00X C00Z C00L 120.43(14) . . ?
C00X C00Z H00 119.8 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00M C011 H011 120.0 . . ?
C016 C011 C00M 120.07(16) . . ?
C016 C011 H011 120.0 . . ?
O4 B2 N2 94.72(8) . . ?
O4 B2 C00A 109.22(9) . . ?
O4 B2 C00B 107.23(10) . . ?
N2 B2 C00A 111.84(10) . . ?
C00B B2 N2 113.51(10) . . ?
C00B B2 C00A 117.64(10) . . ?
C00I C013 H01D 109.5 . . ?
C00I C013 H01E 109.5 . . ?
C00I C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
O1 B1 N1 94.95(8) . . ?
O1 B1 C009 109.17(10) . . ?
O1 B1 C00D 110.73(10) . . ?
N1 B1 C009 111.64(10) . . ?
N1 B1 C00D 110.39(10) . . ?
C009 B1 C00D 117.63(10) . . ?
C00P C015 H015 120.0 . . ?
C016 C015 C00P 120.06(16) . . ?
C016 C015 H015 120.0 . . ?
C011 C016 H016 120.3 . . ?
C015 C016 C011 119.33(15) . . ?
C015 C016 H016 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C008 O1 1.45(14) . . . . ?
N1 N2 C008 O2 179.92(10) . . . . ?
N1 N2 B2 O4 5.33(11) . . . . ?
N1 N2 B2 C00A 118.22(10) . . . . ?
N1 N2 B2 C00B -105.78(11) . . . . ?
N2 N1 C007 O4 1.19(15) . . . . ?
N2 N1 C007 O3 178.65(10) . . . . ?
N2 N1 B1 O1 4.68(11) . . . . ?
N2 N1 B1 C009 -108.21(11) . . . . ?
N2 N1 B1 C00D 118.96(10) . . . . ?
C007 O4 B2 N2 -4.73(11) . . . . ?
C007 O4 B2 C00A -119.83(10) . . . . ?
C007 O4 B2 C00B 111.67(10) . . . . ?
C007 O3 C00H C00Q 71.65(14) . . . . ?
C007 O3 C00H C00Y -170.61(12) . . . . ?
C007 O3 C00H C010 -52.59(16) . . . . ?
C007 N1 N2 C008 155.20(10) . . . . ?
C007 N1 N2 B2 -4.53(13) . . . . ?
C007 N1 B1 O1 -145.54(13) . . . . ?
C007 N1 B1 C009 101.57(16) . . . . ?
C007 N1 B1 C00D -31.25(19) . . . . ?
C008 O1 B1 N1 -3.91(12) . . . . ?
C008 O1 B1 C009 111.04(11) . . . . ?
C008 O1 B1 C00D -117.92(11) . . . . ?
C008 O2 C00I C00U 56.93(16) . . . . ?
C008 O2 C00I C00W 174.37(12) . . . . ?
C008 O2 C00I C013 -67.54(15) . . . . ?
C008 N2 B2 O4 -144.68(14) . . . . ?
C008 N2 B2 C00A -31.8(2) . . . . ?
C008 N2 B2 C00B 104.22(16) . . . . ?
C009 C00E C00V C00T -0.7(2) . . . . ?
C009 C00G C00R C00T -0.7(2) . . . . ?
C00A C00F C00N C00X -0.7(2) . . . . ?
C00A C00L C00Z C00X -0.1(3) . . . . ?
C00B C00C C00K C00O -0.04(19) . . . . ?
C00B C00J C00S C00O -0.6(2) . . . . ?
C00C C00B C00J C00S 0.8(2) . . . . ?
C00C C00B B2 O4 -118.92(12) . . . . ?
C00C C00B B2 N2 -15.69(16) . . . . ?
C00C C00B B2 C00A 117.60(13) . . . . ?
C00C C00K C00O C00S 0.2(2) . . . . ?
C00D C00M C011 C016 -0.3(2) . . . . ?
C00D C00P C015 C016 -0.1(2) . . . . ?
C00E C009 C00G C00R -0.2(2) . . . . ?
C00E C009 B1 O1 34.03(15) . . . . ?
C00E C009 B1 N1 137.70(11) . . . . ?
C00E C009 B1 C00D -93.20(14) . . . . ?
C00F C00A C00L C00Z -0.5(2) . . . . ?
C00F C00A B2 O4 46.77(14) . . . . ?
C00F C00A B2 N2 -56.73(14) . . . . ?
C00F C00A B2 C00B 169.24(11) . . . . ?
C00F C00N C00X C00Z 0.0(2) . . . . ?
C00G C009 C00E C00V 0.90(19) . . . . ?
C00G C009 B1 O1 -146.56(11) . . . . ?
C00G C009 B1 N1 -42.89(16) . . . . ?
C00G C009 B1 C00D 86.21(15) . . . . ?
C00G C00R C00T C00V 0.9(2) . . . . ?
C00H O3 C007 O4 -19.40(18) . . . . ?
C00H O3 C007 N1 163.36(11) . . . . ?
C00I O2 C008 O1 1.02(18) . . . . ?
C00I O2 C008 N2 -177.33(11) . . . . ?
C00J C00B C00C C00K -0.47(18) . . . . ?
C00J C00B B2 O4 59.18(14) . . . . ?
C00J C00B B2 N2 162.41(11) . . . . ?
C00J C00B B2 C00A -64.29(15) . . . . ?
C00K C00O C00S C00J 0.1(2) . . . . ?
C00L C00A C00F C00N 0.87(19) . . . . ?
C00L C00A B2 O4 -131.66(12) . . . . ?
C00L C00A B2 N2 124.83(13) . . . . ?
C00L C00A B2 C00B -9.20(17) . . . . ?
C00M C00D C00P C015 0.6(2) . . . . ?
C00M C00D B1 O1 -161.15(11) . . . . ?
C00M C00D B1 N1 95.01(13) . . . . ?
C00M C00D B1 C009 -34.68(16) . . . . ?
C00M C011 C016 C015 0.8(3) . . . . ?
C00N C00X C00Z C00L 0.4(3) . . . . ?
C00P C00D C00M C011 -0.3(2) . . . . ?
C00P C00D B1 O1 22.75(15) . . . . ?
C00P C00D B1 N1 -81.09(14) . . . . ?
C00P C00D B1 C009 149.22(12) . . . . ?
C00P C015 C016 C011 -0.6(3) . . . . ?
C00R C00T C00V C00E -0.2(2) . . . . ?
B2 O4 C007 O3 -174.49(11) . . . . ?
B2 O4 C007 N1 2.73(14) . . . . ?
B2 N2 C008 O1 151.89(13) . . . . ?
B2 N2 C008 O2 -29.6(2) . . . . ?
B2 C00A C00F C00N -177.65(12) . . . . ?
B2 C00A C00L C00Z 178.02(13) . . . . ?
B2 C00B C00C C00K 177.67(12) . . . . ?
B2 C00B C00J C00S -177.43(13) . . . . ?
B1 O1 C008 O2 -176.40(11) . . . . ?
B1 O1 C008 N2 1.97(15) . . . . ?
B1 N1 N2 C008 -4.15(12) . . . . ?
B1 N1 N2 B2 -163.89(10) . . . . ?
B1 N1 C007 O4 151.76(13) . . . . ?
B1 N1 C007 O3 -30.8(2) . . . . ?
B1 C009 C00E C00V -179.67(12) . . . . ?
B1 C009 C00G C00R -179.65(12) . . . . ?
B1 C00D C00M C011 -176.63(13) . . . . ?
B1 C00D C00P C015 176.82(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
