# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_cxy-249
_database_code_depnum_ccdc_archive 'CCDC 2027219'
loop_
_audit_author_name
_audit_author_address
'Xingyu Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 O2'
_chemical_formula_sum            'C25 H16 O2'
_chemical_formula_weight         348.38
_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'
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                   8.30435(19)
_cell_length_b                   23.1463(4)
_cell_length_c                   9.7550(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.672(3)
_cell_angle_gamma                90
_cell_volume                     1776.37(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    296.75(18)
_cell_measurement_theta_max      72.1430
_cell_measurement_theta_min      5.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9541
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.027
_diffrn_reflns_theta_max         67.027
_diffrn_reflns_theta_min         5.153
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.75(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -83.0000  130.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  109.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   91.00  176.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   98.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  176.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   57.00  150.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   20.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 17 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -180.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0973977000
_diffrn_orient_matrix_UB_12      -0.0576884000
_diffrn_orient_matrix_UB_13      -0.0332548000
_diffrn_orient_matrix_UB_21      0.0743659000
_diffrn_orient_matrix_UB_22      -0.0115088000
_diffrn_orient_matrix_UB_23      -0.1232018000
_diffrn_orient_matrix_UB_31      0.1527599000
_diffrn_orient_matrix_UB_32      -0.0311566000
_diffrn_orient_matrix_UB_33      0.1072100000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2738
_reflns_number_total             3168
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0512
_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)+(0.0923P)²+0.1890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1484
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O001 O 0.36078(15) 0.55858(5) 0.10389(11) 0.0533(3) Uani 1 1 d . . . . .
O002 O -0.0412(2) 0.31445(7) 0.0124(2) 0.0938(5) Uani 1 1 d . . . . .
C003 C 0.31993(18) 0.60012(6) 0.46403(15) 0.0432(3) Uani 1 1 d . . . . .
C004 C 0.21358(19) 0.51199(6) 0.30127(15) 0.0448(3) Uani 1 1 d . . . . .
C005 C 0.30893(19) 0.56620(6) 0.33075(15) 0.0438(3) Uani 1 1 d . . . . .
C006 C 0.20016(18) 0.48293(6) 0.16875(15) 0.0438(3) Uani 1 1 d . . . . .
C007 C 0.38193(19) 0.58596(7) 0.23468(15) 0.0457(3) Uani 1 1 d . . . . .
C008 C 0.4951(2) 0.63628(7) 0.24760(16) 0.0485(4) Uani 1 1 d . . . . .
C009 C 0.27367(19) 0.50779(7) 0.07153(15) 0.0466(4) Uani 1 1 d . . . . .
C00A C 0.11456(19) 0.42914(7) 0.13356(17) 0.0492(4) Uani 1 1 d . . . . .
C00B C 0.2416(2) 0.65349(7) 0.45153(16) 0.0509(4) Uani 1 1 d . . . . .
H00B H 0.1827 0.6679 0.3602 0.061 Uiso 1 1 calc R . . . .
C00C C 0.1093(2) 0.40196(7) 0.00047(18) 0.0556(4) Uani 1 1 d . . . . .
C00D C 0.4069(2) 0.57953(7) 0.60105(17) 0.0544(4) Uani 1 1 d . . . . .
H00D H 0.4589 0.5435 0.6115 0.065 Uiso 1 1 calc R . . . .
C00E C 0.1382(2) 0.48703(7) 0.39353(18) 0.0540(4) Uani 1 1 d . . . . .
H00E H 0.1445 0.5052 0.4801 0.065 Uiso 1 1 calc R . . . .
C00F C 0.2650(2) 0.48206(8) -0.05774(16) 0.0555(4) Uani 1 1 d . . . . .
H00F H 0.3127 0.4997 -0.1213 0.067 Uiso 1 1 calc R . . . .
C00G C 0.1836(2) 0.42931(8) -0.09065(17) 0.0587(4) Uani 1 1 d . . . . .
H00G H 0.1785 0.4115 -0.1773 0.070 Uiso 1 1 calc R . . . .
C00H C 0.2497(3) 0.68576(7) 0.57321(19) 0.0609(4) Uani 1 1 d . . . . .
H00H H 0.1952 0.7213 0.5634 0.073 Uiso 1 1 calc R . . . .
C00I C 0.0399(2) 0.40574(7) 0.2333(2) 0.0591(4) Uani 1 1 d . . . . .
H00I H -0.0175 0.3707 0.2136 0.071 Uiso 1 1 calc R . . . .
C00J C 0.6267(2) 0.64759(8) 0.37397(19) 0.0607(4) Uani 1 1 d . . . . .
H00J H 0.6412 0.6244 0.4549 0.073 Uiso 1 1 calc R . . . .
C00K C 0.3384(3) 0.66519(8) 0.70827(18) 0.0620(5) Uani 1 1 d . . . . .
H00K H 0.3451 0.6870 0.7900 0.074 Uiso 1 1 calc R . . . .
C00L C 0.4173(2) 0.61209(8) 0.72246(17) 0.0617(5) Uani 1 1 d . . . . .
H00L H 0.4777 0.5981 0.8139 0.074 Uiso 1 1 calc R . . . .
C00M C 0.0522(2) 0.43447(7) 0.3578(2) 0.0607(4) Uani 1 1 d . . . . .
H00M H 0.0015 0.4186 0.4214 0.073 Uiso 1 1 calc R . . . .
C00N C 0.4762(2) 0.67138(8) 0.12805(19) 0.0623(4) Uani 1 1 d . . . . .
H00N H 0.3895 0.6641 0.0420 0.075 Uiso 1 1 calc R . . . .
C00O C 0.0327(2) 0.34573(9) -0.0471(2) 0.0701(5) Uani 1 1 d . . . . .
H00O H 0.0417 0.3322 -0.1341 0.084 Uiso 1 1 calc R . . . .
C00P C 0.7366(3) 0.69322(9) 0.3804(2) 0.0728(5) Uani 1 1 d . . . . .
H00P H 0.8251 0.7004 0.4654 0.087 Uiso 1 1 calc R . . . .
C00Q C 0.5855(3) 0.71706(9) 0.1365(2) 0.0769(6) Uani 1 1 d . . . . .
H00Q H 0.5709 0.7407 0.0564 0.092 Uiso 1 1 calc R . . . .
C00R C 0.7151(3) 0.72785(9) 0.2615(3) 0.0779(6) Uani 1 1 d . . . . .
H00R H 0.7887 0.7586 0.2661 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.3845(17) . ?
O001 C009 1.3634(19) . ?
O002 C00O 1.210(3) . ?
C003 C005 1.4964(19) . ?
C003 C00B 1.383(2) . ?
C003 C00D 1.385(2) . ?
C004 C005 1.462(2) . ?
C004 C006 1.430(2) . ?
C004 C00E 1.377(2) . ?
C005 C007 1.348(2) . ?
C006 C009 1.405(2) . ?
C006 C00A 1.420(2) . ?
C007 C008 1.477(2) . ?
C008 C00J 1.385(2) . ?
C008 C00N 1.388(2) . ?
C009 C00F 1.375(2) . ?
C00A C00C 1.431(2) . ?
C00A C00I 1.418(2) . ?
C00B H00B 0.9300 . ?
C00B C00H 1.386(2) . ?
C00C C00G 1.387(3) . ?
C00C C00O 1.458(3) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.383(2) . ?
C00E H00E 0.9300 . ?
C00E C00M 1.397(2) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.383(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00K 1.372(3) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.359(2) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.384(3) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.379(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.379(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.374(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.367(3) . ?
C00R H00R 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 O001 C007 120.62(12) . . ?
C00B C003 C005 119.72(13) . . ?
C00B C003 C00D 118.54(13) . . ?
C00D C003 C005 121.73(13) . . ?
C006 C004 C005 117.52(13) . . ?
C00E C004 C005 124.22(14) . . ?
C00E C004 C006 118.26(14) . . ?
C004 C005 C003 119.98(12) . . ?
C007 C005 C003 120.66(13) . . ?
C007 C005 C004 119.33(13) . . ?
C009 C006 C004 119.53(14) . . ?
C009 C006 C00A 119.20(13) . . ?
C00A C006 C004 121.27(14) . . ?
O001 C007 C008 109.22(12) . . ?
C005 C007 O001 122.18(14) . . ?
C005 C007 C008 128.58(13) . . ?
C00J C008 C007 121.60(15) . . ?
C00J C008 C00N 118.81(16) . . ?
C00N C008 C007 119.48(14) . . ?
O001 C009 C006 120.65(13) . . ?
O001 C009 C00F 116.97(14) . . ?
C00F C009 C006 122.36(15) . . ?
C006 C00A C00C 118.18(15) . . ?
C00I C00A C006 117.64(14) . . ?
C00I C00A C00C 124.17(15) . . ?
C003 C00B H00B 119.6 . . ?
C003 C00B C00H 120.89(14) . . ?
C00H C00B H00B 119.6 . . ?
C00A C00C C00O 124.41(17) . . ?
C00G C00C C00A 119.36(15) . . ?
C00G C00C C00O 116.22(16) . . ?
C003 C00D H00D 119.7 . . ?
C00L C00D C003 120.62(15) . . ?
C00L C00D H00D 119.7 . . ?
C004 C00E H00E 119.8 . . ?
C004 C00E C00M 120.34(15) . . ?
C00M C00E H00E 119.8 . . ?
C009 C00F H00F 120.9 . . ?
C009 C00F C00G 118.24(16) . . ?
C00G C00F H00F 120.9 . . ?
C00C C00G H00G 118.7 . . ?
C00F C00G C00C 122.63(15) . . ?
C00F C00G H00G 118.7 . . ?
C00B C00H H00H 120.0 . . ?
C00K C00H C00B 119.96(16) . . ?
C00K C00H H00H 120.0 . . ?
C00A C00I H00I 119.9 . . ?
C00M C00I C00A 120.12(15) . . ?
C00M C00I H00I 119.9 . . ?
C008 C00J H00J 119.8 . . ?
C00P C00J C008 120.35(18) . . ?
C00P C00J H00J 119.8 . . ?
C00H C00K H00K 120.1 . . ?
C00H C00K C00L 119.82(15) . . ?
C00L C00K H00K 120.1 . . ?
C00D C00L H00L 119.9 . . ?
C00K C00L C00D 120.16(15) . . ?
C00K C00L H00L 119.9 . . ?
C00E C00M H00M 118.8 . . ?
C00I C00M C00E 122.36(16) . . ?
C00I C00M H00M 118.8 . . ?
C008 C00N H00N 119.9 . . ?
C00Q C00N C008 120.20(18) . . ?
C00Q C00N H00N 119.9 . . ?
O002 C00O C00C 128.15(19) . . ?
O002 C00O H00O 115.9 . . ?
C00C C00O H00O 115.9 . . ?
C00J C00P H00P 120.0 . . ?
C00R C00P C00J 120.10(19) . . ?
C00R C00P H00P 120.0 . . ?
C00N C00Q H00Q 119.7 . . ?
C00R C00Q C00N 120.60(19) . . ?
C00R C00Q H00Q 119.7 . . ?
C00P C00R H00R 120.0 . . ?
C00Q C00R C00P 119.93(19) . . ?
C00Q C00R H00R 120.0 . . ?

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
O001 C007 C008 C00J -134.65(15) . . . . ?
O001 C007 C008 C00N 41.55(19) . . . . ?
O001 C009 C00F C00G 177.35(13) . . . . ?
C003 C005 C007 O001 -173.74(13) . . . . ?
C003 C005 C007 C008 7.8(2) . . . . ?
C003 C00B C00H C00K 0.9(3) . . . . ?
C003 C00D C00L C00K 1.1(3) . . . . ?
C004 C005 C007 O001 4.2(2) . . . . ?
C004 C005 C007 C008 -174.21(14) . . . . ?
C004 C006 C009 O001 1.5(2) . . . . ?
C004 C006 C009 C00F -179.92(13) . . . . ?
C004 C006 C00A C00C -178.70(13) . . . . ?
C004 C006 C00A C00I 1.2(2) . . . . ?
C004 C00E C00M C00I 0.5(3) . . . . ?
C005 C003 C00B C00H 179.94(16) . . . . ?
C005 C003 C00D C00L 179.05(15) . . . . ?
C005 C004 C006 C009 -1.7(2) . . . . ?
C005 C004 C006 C00A 177.97(12) . . . . ?
C005 C004 C00E C00M -178.75(15) . . . . ?
C005 C007 C008 C00J 44.0(2) . . . . ?
C005 C007 C008 C00N -139.84(17) . . . . ?
C006 C004 C005 C003 176.90(12) . . . . ?
C006 C004 C005 C007 -1.1(2) . . . . ?
C006 C004 C00E C00M 0.4(2) . . . . ?
C006 C009 C00F C00G -1.3(2) . . . . ?
C006 C00A C00C C00G -1.5(2) . . . . ?
C006 C00A C00C C00O 177.26(14) . . . . ?
C006 C00A C00I C00M -0.3(2) . . . . ?
C007 O001 C009 C006 1.5(2) . . . . ?
C007 O001 C009 C00F -177.11(13) . . . . ?
C007 C008 C00J C00P 176.41(16) . . . . ?
C007 C008 C00N C00Q -177.18(17) . . . . ?
C008 C00J C00P C00R 0.4(3) . . . . ?
C008 C00N C00Q C00R 1.0(3) . . . . ?
C009 O001 C007 C005 -4.6(2) . . . . ?
C009 O001 C007 C008 174.16(12) . . . . ?
C009 C006 C00A C00C 1.0(2) . . . . ?
C009 C006 C00A C00I -179.16(14) . . . . ?
C009 C00F C00G C00C 0.8(2) . . . . ?
C00A C006 C009 O001 -178.17(12) . . . . ?
C00A C006 C009 C00F 0.4(2) . . . . ?
C00A C00C C00G C00F 0.6(2) . . . . ?
C00A C00C C00O O002 2.5(3) . . . . ?
C00A C00I C00M C00E -0.6(3) . . . . ?
C00B C003 C005 C004 -112.81(16) . . . . ?
C00B C003 C005 C007 65.2(2) . . . . ?
C00B C003 C00D C00L -1.0(3) . . . . ?
C00B C00H C00K C00L -0.8(3) . . . . ?
C00C C00A C00I C00M 179.61(15) . . . . ?
C00D C003 C005 C004 67.2(2) . . . . ?
C00D C003 C005 C007 -114.86(17) . . . . ?
C00D C003 C00B C00H 0.0(2) . . . . ?
C00E C004 C005 C003 -3.9(2) . . . . ?
C00E C004 C005 C007 178.07(15) . . . . ?
C00E C004 C006 C009 179.07(13) . . . . ?
C00E C004 C006 C00A -1.3(2) . . . . ?
C00G C00C C00O O002 -178.8(2) . . . . ?
C00H C00K C00L C00D -0.2(3) . . . . ?
C00I C00A C00C C00G 178.67(15) . . . . ?
C00I C00A C00C C00O -2.6(3) . . . . ?
C00J C008 C00N C00Q -0.9(3) . . . . ?
C00J C00P C00R C00Q -0.3(3) . . . . ?
C00N C008 C00J C00P 0.2(3) . . . . ?
C00N C00Q C00R C00P -0.4(3) . . . . ?
C00O C00C C00G C00F -178.21(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-03-31
_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_yjs-cxy-1
_database_code_depnum_ccdc_archive 'CCDC 2027222'
loop_
_audit_author_name
_audit_author_address
'Xingyu Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H34 N O, B F4'
_chemical_formula_sum            'C53 H34 B F4 N O'
_chemical_formula_weight         787.62
_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      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                   16.3530(5)
_cell_length_b                   13.2053(3)
_cell_length_c                   20.2472(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.350(3)
_cell_angle_gamma                90
_cell_volume                     4301.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    296.4(7)
_cell_measurement_theta_max      72.1550
_cell_measurement_theta_min      4.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.641
_diffrn_reflns_theta_min         4.332
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.4(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00  104.00   1.0000    5.4400
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    5.4400
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000    5.4400
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   53.00   1.0000    5.4400
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00  104.00   1.0000    5.4400
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  106.00   1.0000    5.4400
omega____ theta____ kappa____ phi______ frames
    -       36.4171   38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   75.00   1.0000    5.4400
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   57.00  150.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   94.00  175.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 15 omega   48.00  109.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   72.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00  132.00   1.0000   21.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0077923000
_diffrn_orient_matrix_UB_12      -0.0095839000
_diffrn_orient_matrix_UB_13      -0.0744689000
_diffrn_orient_matrix_UB_21      -0.0947504000
_diffrn_orient_matrix_UB_22      -0.0144816000
_diffrn_orient_matrix_UB_23      -0.0191516000
_diffrn_orient_matrix_UB_31      -0.0111244000
_diffrn_orient_matrix_UB_32      0.1153843000
_diffrn_orient_matrix_UB_33      -0.0085628000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6263
_reflns_number_total             8346
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.102
_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)+(0.1653P)²+0.4138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00G(H00G), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O001 O 0.32805(11) 0.38546(13) 0.65284(8) 0.0590(4) Uani 1 1 d . . . . .
N002 N 0.43171(11) 0.66691(13) 0.42880(9) 0.0457(4) Uani 1 1 d . . . . .
C003 C 0.47230(13) 0.70407(15) 0.49098(11) 0.0459(5) Uani 1 1 d . . . . .
C004 C 0.52447(13) 0.79439(15) 0.48949(11) 0.0479(5) Uani 1 1 d . . . . .
C005 C 0.30154(13) 0.39312(16) 0.53204(11) 0.0470(5) Uani 1 1 d . . . . .
C006 C 0.38398(14) 0.58334(16) 0.42556(11) 0.0491(5) Uani 1 1 d . . . . .
H006 H 0.3581 0.5610 0.3834 0.059 Uiso 1 1 calc R . . . .
C007 C 0.51711(14) 0.85154(16) 0.42989(12) 0.0509(5) Uani 1 1 d . . . . .
C008 C 0.39434(15) 0.66917(16) 0.30357(11) 0.0511(5) Uani 1 1 d . . . . .
C009 C 0.40834(13) 0.56529(15) 0.54475(11) 0.0457(4) Uani 1 1 d . . . . .
C00A C 0.31547(14) 0.44176(16) 0.47303(11) 0.0490(5) Uani 1 1 d . . . . .
C00B C 0.34108(14) 0.43161(16) 0.59547(11) 0.0486(5) Uani 1 1 d . . . . .
C00C C 0.46980(14) 0.81087(16) 0.36817(12) 0.0508(5) Uani 1 1 d . . . . .
C00D C 0.45783(13) 0.65416(15) 0.54876(11) 0.0461(5) Uani 1 1 d . . . . .
C00E C 0.37128(13) 0.52924(15) 0.48038(11) 0.0462(5) Uani 1 1 d . . . . .
C00F C 0.43324(14) 0.71967(16) 0.36735(11) 0.0487(5) Uani 1 1 d . . . . .
C00G C 0.39197(14) 0.51392(16) 0.60261(11) 0.0496(5) Uani 1 1 d . . . . .
H00G H 0.4159 0.5364 0.6452 0.059 Uiso 1 1 calc R . . . .
C00H C 0.24596(14) 0.31065(17) 0.52948(12) 0.0514(5) Uani 1 1 d . . . . .
C00I C 0.48656(14) 0.69673(16) 0.61768(11) 0.0515(5) Uani 1 1 d . . . . .
C00J C 0.16676(15) 0.18690(18) 0.59077(12) 0.0558(5) Uani 1 1 d . . . . .
C00K C 0.23178(14) 0.26690(17) 0.59282(12) 0.0537(5) Uani 1 1 d . . . . .
C00L C 0.27271(15) 0.30529(17) 0.65132(12) 0.0540(5) Uani 1 1 d . . . . .
C00M C 0.58211(15) 0.82872(19) 0.54497(13) 0.0583(6) Uani 1 1 d . . . . .
H00M H 0.5923 0.7897 0.5838 0.070 Uiso 1 1 calc R . . . .
C00N C 0.46396(16) 0.86869(17) 0.30410(12) 0.0554(5) Uani 1 1 d . . . . .
C00O C 0.26754(15) 0.2743(2) 0.72048(12) 0.0581(6) Uani 1 1 d . . . . .
C00P C 0.55966(16) 0.94402(18) 0.42993(13) 0.0600(6) Uani 1 1 d . . . . .
H00P H 0.5524 0.9828 0.3910 0.072 Uiso 1 1 calc R . . . .
C00Q C 0.20494(16) 0.27814(19) 0.46660(13) 0.0592(6) Uani 1 1 d . . . . .
H00Q H 0.1682 0.2239 0.4636 0.071 Uiso 1 1 calc R . . . .
C00R C 0.61117(16) 0.97792(19) 0.48587(14) 0.0634(6) Uani 1 1 d . . . . .
H00R H 0.6378 1.0402 0.4858 0.076 Uiso 1 1 calc R . . . .
C00S C 0.54923(17) 0.65027(19) 0.66297(13) 0.0614(6) Uani 1 1 d . . . . .
H00S H 0.5750 0.5925 0.6502 0.074 Uiso 1 1 calc R . . . .
C00T C 0.27302(16) 0.40588(18) 0.41153(12) 0.0573(5) Uani 1 1 d . . . . .
H00T H 0.2817 0.4364 0.3720 0.069 Uiso 1 1 calc R . . . .
C00U C 0.62337(16) 0.9182(2) 0.54302(14) 0.0638(6) Uani 1 1 d . . . . .
H00U H 0.6604 0.9394 0.5808 0.077 Uiso 1 1 calc R . . . .
C00V C 0.39608(17) 0.9286(2) 0.28096(13) 0.0632(6) Uani 1 1 d . . . . .
H00V H 0.3535 0.9336 0.3056 0.076 Uiso 1 1 calc R . . . .
C00W C 0.44655(18) 0.77984(18) 0.63819(14) 0.0630(6) Uani 1 1 d . . . . .
H00W H 0.4030 0.8099 0.6089 0.076 Uiso 1 1 calc R . . . .
C00X C 0.21844(17) 0.3258(2) 0.40866(13) 0.0627(6) Uani 1 1 d . . . . .
H00X H 0.1903 0.3035 0.3672 0.075 Uiso 1 1 calc R . . . .
C00Y C 0.31017(17) 0.6773(2) 0.27746(13) 0.0631(6) Uani 1 1 d . . . . .
H00Y H 0.2757 0.7147 0.3001 0.076 Uiso 1 1 calc R . . . .
C00Z C 0.17721(18) 0.0924(2) 0.56385(14) 0.0657(6) Uani 1 1 d . . . . .
H00Z H 0.2262 0.0772 0.5487 0.079 Uiso 1 1 calc R . . . .
C010 C 0.44432(19) 0.6148(2) 0.26810(13) 0.0676(7) Uani 1 1 d . . . . .
H010 H 0.5011 0.6098 0.2844 0.081 Uiso 1 1 calc R . . . .
C011 C 0.5734(2) 0.6893(2) 0.72672(15) 0.0763(8) Uani 1 1 d . . . . .
H011 H 0.6161 0.6584 0.7565 0.092 Uiso 1 1 calc R . . . .
C012 C 0.09341(19) 0.2076(3) 0.61316(16) 0.0756(8) Uani 1 1 d . . . . .
H012 H 0.0852 0.2710 0.6309 0.091 Uiso 1 1 calc R . . . .
C013 C 0.3905(2) 0.9817(2) 0.22103(15) 0.0787(8) Uani 1 1 d . . . . .
H013 H 0.3444 1.0221 0.2058 0.094 Uiso 1 1 calc R . . . .
C014 C 0.1148(2) 0.0205(2) 0.55941(16) 0.0810(9) Uani 1 1 d . . . . .
H014 H 0.1219 -0.0427 0.5409 0.097 Uiso 1 1 calc R . . . .
C015 C 0.2561(2) 0.1740(2) 0.73752(15) 0.0718(7) Uani 1 1 d . . . . .
H015 H 0.2515 0.1241 0.7046 0.086 Uiso 1 1 calc R . . . .
C016 C 0.2516(2) 0.1477(3) 0.80228(16) 0.0825(9) Uani 1 1 d . . . . .
H016 H 0.2443 0.0801 0.8128 0.099 Uiso 1 1 calc R . . . .
C017 C 0.2775(2) 0.6293(2) 0.21744(15) 0.0781(8) Uani 1 1 d . . . . .
H017 H 0.2210 0.6345 0.2002 0.094 Uiso 1 1 calc R . . . .
C018 C 0.5349(3) 0.7730(2) 0.74626(15) 0.0849(10) Uani 1 1 d . . . . .
H018 H 0.5515 0.7995 0.7891 0.102 Uiso 1 1 calc R . . . .
C019 C 0.4103(3) 0.5678(2) 0.20853(16) 0.0857(10) Uani 1 1 d . . . . .
H019 H 0.4443 0.5308 0.1852 0.103 Uiso 1 1 calc R . . . .
C01A C 0.4707(2) 0.8186(2) 0.70184(16) 0.0826(9) Uani 1 1 d . . . . .
H01A H 0.4440 0.8753 0.7151 0.099 Uiso 1 1 calc R . . . .
C01B C 0.3274(3) 0.5750(2) 0.18366(15) 0.0846(9) Uani 1 1 d . . . . .
H01B H 0.3050 0.5428 0.1437 0.101 Uiso 1 1 calc R . . . .
C01C C 0.4527(3) 0.9745(3) 0.18466(15) 0.0879(10) Uani 1 1 d . . . . .
H01C H 0.4485 1.0090 0.1441 0.106 Uiso 1 1 calc R . . . .
C01D C 0.0431(2) 0.0420(3) 0.58207(17) 0.0955(12) Uani 1 1 d . . . . .
H01D H 0.0014 -0.0065 0.5789 0.115 Uiso 1 1 calc R . . . .
C01F C 0.5273(2) 0.8641(3) 0.26733(17) 0.0820(9) Uani 1 1 d . . . . .
H01F H 0.5743 0.8254 0.2828 0.098 Uiso 1 1 calc R . . . .
C01G C 0.2576(2) 0.2190(3) 0.85136(16) 0.0870(10) Uani 1 1 d . . . . .
H01G H 0.2539 0.2005 0.8950 0.104 Uiso 1 1 calc R . . . .
C01H C 0.0324(2) 0.1346(3) 0.6094(2) 0.0967(11) Uani 1 1 d . . . . .
H01H H -0.0163 0.1485 0.6255 0.116 Uiso 1 1 calc R . . . .
C01I C 0.2748(2) 0.3456(2) 0.77125(15) 0.0812(9) Uani 1 1 d . . . . .
H01I H 0.2837 0.4132 0.7616 0.097 Uiso 1 1 calc R . . . .
C01K C 0.2690(3) 0.3178(3) 0.83599(17) 0.0957(11) Uani 1 1 d . . . . .
H01K H 0.2728 0.3669 0.8693 0.115 Uiso 1 1 calc R . . . .
C01L C 0.5208(3) 0.9171(3) 0.20729(19) 0.0969(11) Uani 1 1 d . . . . .
H01L H 0.5634 0.9133 0.1825 0.116 Uiso 1 1 calc R . . . .
F1 F 0.2828(3) 0.8563(3) 0.3979(2) 0.1830(17) Uani 1 1 d . . . . .
F3 F 0.2018(3) 0.7232(4) 0.4006(2) 0.221(2) Uani 1 1 d . . . . .
B4 B 0.2308(2) 0.8072(3) 0.43370(18) 0.0738(8) Uani 1 1 d . . . . .
F0AA F 0.2831(3) 0.7811(4) 0.4865(2) 0.210(2) Uani 1 1 d . . . . .
F1AA F 0.1783(3) 0.8648(6) 0.4503(4) 0.291(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.362(3) . ?
O001 C00L 1.390(3) . ?
N002 C003 1.402(3) . ?
N002 C006 1.347(3) . ?
N002 C00F 1.430(3) . ?
C003 C004 1.470(3) . ?
C003 C00D 1.400(3) . ?
C004 C007 1.410(3) . ?
C004 C00M 1.405(3) . ?
C005 C00A 1.410(3) . ?
C005 C00B 1.424(3) . ?
C005 C00H 1.414(3) . ?
C006 H006 0.9300 . ?
C006 C00E 1.367(3) . ?
C007 C00C 1.450(3) . ?
C007 C00P 1.405(3) . ?
C008 C00F 1.491(3) . ?
C008 C00Y 1.387(4) . ?
C008 C010 1.382(3) . ?
C009 C00D 1.420(3) . ?
C009 C00E 1.417(3) . ?
C009 C00G 1.420(3) . ?
C00A C00E 1.463(3) . ?
C00A C00T 1.395(3) . ?
C00B C00G 1.361(3) . ?
C00C C00F 1.343(3) . ?
C00C C00N 1.494(3) . ?
C00D C00I 1.499(3) . ?
C00G H00G 0.9300 . ?
C00H C00K 1.463(3) . ?
C00H C00Q 1.396(3) . ?
C00I C00S 1.389(3) . ?
C00I C00W 1.379(3) . ?
C00J C00K 1.494(3) . ?
C00J C00Z 1.385(4) . ?
C00J C012 1.384(4) . ?
C00K C00L 1.350(3) . ?
C00L C00O 1.476(3) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.364(3) . ?
C00N C00V 1.375(4) . ?
C00N C01F 1.381(4) . ?
C00O C015 1.390(4) . ?
C00O C01I 1.384(4) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.360(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.384(4) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.385(4) . ?
C00S H00S 0.9300 . ?
C00S C011 1.380(4) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.378(3) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C013 1.390(4) . ?
C00W H00W 0.9300 . ?
C00W C01A 1.377(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C017 1.389(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.385(4) . ?
C010 H010 0.9300 . ?
C010 C019 1.382(4) . ?
C011 H011 0.9300 . ?
C011 C018 1.367(5) . ?
C012 H012 0.9300 . ?
C012 C01H 1.380(4) . ?
C013 H013 0.9300 . ?
C013 C01C 1.362(5) . ?
C014 H014 0.9300 . ?
C014 C01D 1.364(6) . ?
C015 H015 0.9300 . ?
C015 C016 1.371(4) . ?
C016 H016 0.9300 . ?
C016 C01G 1.360(5) . ?
C017 H017 0.9300 . ?
C017 C01B 1.360(5) . ?
C018 H018 0.9300 . ?
C018 C01A 1.391(5) . ?
C019 H019 0.9300 . ?
C019 C01B 1.361(5) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01L 1.356(6) . ?
C01D H01D 0.9300 . ?
C01D C01H 1.366(6) . ?
C01F H01F 0.9300 . ?
C01F C01L 1.390(5) . ?
C01G H01G 0.9300 . ?
C01G C01K 1.362(5) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01K 1.381(4) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
F1 B4 1.374(5) . ?
F3 B4 1.339(5) . ?
B4 F0AA 1.290(5) . ?
B4 F1AA 1.238(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
C00B O001 C00L 121.54(18) . . ?
C003 N002 C00F 122.08(17) . . ?
C006 N002 C003 120.49(18) . . ?
C006 N002 C00F 117.22(18) . . ?
N002 C003 C004 116.65(18) . . ?
C00D C003 N002 117.51(18) . . ?
C00D C003 C004 125.8(2) . . ?
C007 C004 C003 119.4(2) . . ?
C00M C004 C003 123.6(2) . . ?
C00M C004 C007 116.95(19) . . ?
C00A C005 C00B 119.02(19) . . ?
C00A C005 C00H 121.4(2) . . ?
C00H C005 C00B 119.5(2) . . ?
N002 C006 H006 118.0 . . ?
N002 C006 C00E 124.1(2) . . ?
C00E C006 H006 118.0 . . ?
C004 C007 C00C 119.33(19) . . ?
C00P C007 C004 119.9(2) . . ?
C00P C007 C00C 120.7(2) . . ?
C00Y C008 C00F 122.4(2) . . ?
C010 C008 C00F 118.8(2) . . ?
C010 C008 C00Y 118.8(2) . . ?
C00D C009 C00G 122.53(19) . . ?
C00E C009 C00D 118.39(19) . . ?
C00E C009 C00G 119.03(19) . . ?
C005 C00A C00E 117.79(19) . . ?
C00T C00A C005 118.1(2) . . ?
C00T C00A C00E 124.1(2) . . ?
O001 C00B C005 119.62(19) . . ?
C00G C00B O001 116.95(19) . . ?
C00G C00B C005 123.43(19) . . ?
C007 C00C C00N 120.02(19) . . ?
C00F C00C C007 120.7(2) . . ?
C00F C00C C00N 119.3(2) . . ?
C003 C00D C009 121.45(19) . . ?
C003 C00D C00I 121.98(18) . . ?
C009 C00D C00I 116.31(18) . . ?
C006 C00E C009 117.97(19) . . ?
C006 C00E C00A 120.9(2) . . ?
C009 C00E C00A 120.96(19) . . ?
N002 C00F C008 117.67(18) . . ?
C00C C00F N002 120.2(2) . . ?
C00C C00F C008 122.1(2) . . ?
C009 C00G H00G 120.1 . . ?
C00B C00G C009 119.8(2) . . ?
C00B C00G H00G 120.1 . . ?
C005 C00H C00K 118.3(2) . . ?
C00Q C00H C005 118.1(2) . . ?
C00Q C00H C00K 123.5(2) . . ?
C00S C00I C00D 121.3(2) . . ?
C00W C00I C00D 119.5(2) . . ?
C00W C00I C00S 119.1(2) . . ?
C00Z C00J C00K 120.7(2) . . ?
C012 C00J C00K 120.4(2) . . ?
C012 C00J C00Z 118.8(2) . . ?
C00H C00K C00J 118.6(2) . . ?
C00L C00K C00H 119.3(2) . . ?
C00L C00K C00J 121.9(2) . . ?
O001 C00L C00O 109.78(19) . . ?
C00K C00L O001 121.6(2) . . ?
C00K C00L C00O 128.6(2) . . ?
C004 C00M H00M 119.3 . . ?
C00U C00M C004 121.3(2) . . ?
C00U C00M H00M 119.3 . . ?
C00V C00N C00C 120.8(2) . . ?
C00V C00N C01F 118.6(2) . . ?
C01F C00N C00C 120.6(2) . . ?
C015 C00O C00L 122.2(2) . . ?
C01I C00O C00L 120.3(2) . . ?
C01I C00O C015 117.5(2) . . ?
C007 C00P H00P 119.4 . . ?
C00R C00P C007 121.3(2) . . ?
C00R C00P H00P 119.4 . . ?
C00H C00Q H00Q 119.7 . . ?
C00X C00Q C00H 120.6(2) . . ?
C00X C00Q H00Q 119.7 . . ?
C00P C00R H00R 120.6 . . ?
C00P C00R C00U 118.9(2) . . ?
C00U C00R H00R 120.6 . . ?
C00I C00S H00S 119.8 . . ?
C011 C00S C00I 120.4(3) . . ?
C011 C00S H00S 119.8 . . ?
C00A C00T H00T 119.6 . . ?
C00X C00T C00A 120.9(2) . . ?
C00X C00T H00T 119.6 . . ?
C00M C00U C00R 121.3(2) . . ?
C00M C00U H00U 119.3 . . ?
C00R C00U H00U 119.3 . . ?
C00N C00V H00V 119.7 . . ?
C00N C00V C013 120.6(3) . . ?
C013 C00V H00V 119.7 . . ?
C00I C00W H00W 119.8 . . ?
C01A C00W C00I 120.4(3) . . ?
C01A C00W H00W 119.8 . . ?
C00Q C00X H00X 119.5 . . ?
C00T C00X C00Q 120.9(2) . . ?
C00T C00X H00X 119.5 . . ?
C008 C00Y H00Y 120.1 . . ?
C008 C00Y C017 119.8(3) . . ?
C017 C00Y H00Y 120.1 . . ?
C00J C00Z H00Z 119.9 . . ?
C00J C00Z C014 120.1(3) . . ?
C014 C00Z H00Z 119.9 . . ?
C008 C010 H010 119.9 . . ?
C019 C010 C008 120.3(3) . . ?
C019 C010 H010 119.9 . . ?
C00S C011 H011 119.9 . . ?
C018 C011 C00S 120.2(3) . . ?
C018 C011 H011 119.9 . . ?
C00J C012 H012 119.8 . . ?
C01H C012 C00J 120.3(3) . . ?
C01H C012 H012 119.8 . . ?
C00V C013 H013 120.0 . . ?
C01C C013 C00V 119.9(3) . . ?
C01C C013 H013 120.0 . . ?
C00Z C014 H014 119.9 . . ?
C01D C014 C00Z 120.2(3) . . ?
C01D C014 H014 119.9 . . ?
C00O C015 H015 119.6 . . ?
C016 C015 C00O 120.8(3) . . ?
C016 C015 H015 119.6 . . ?
C015 C016 H016 119.5 . . ?
C01G C016 C015 120.9(3) . . ?
C01G C016 H016 119.5 . . ?
C00Y C017 H017 119.7 . . ?
C01B C017 C00Y 120.7(3) . . ?
C01B C017 H017 119.7 . . ?
C011 C018 H018 120.1 . . ?
C011 C018 C01A 119.8(3) . . ?
C01A C018 H018 120.1 . . ?
C010 C019 H019 119.7 . . ?
C01B C019 C010 120.6(3) . . ?
C01B C019 H019 119.7 . . ?
C00W C01A C018 120.0(3) . . ?
C00W C01A H01A 120.0 . . ?
C018 C01A H01A 120.0 . . ?
C017 C01B C019 119.9(3) . . ?
C017 C01B H01B 120.1 . . ?
C019 C01B H01B 120.1 . . ?
C013 C01C H01C 119.9 . . ?
C01L C01C C013 120.3(3) . . ?
C01L C01C H01C 119.9 . . ?
C014 C01D H01D 119.9 . . ?
C014 C01D C01H 120.3(3) . . ?
C01H C01D H01D 119.9 . . ?
C00N C01F H01F 119.9 . . ?
C00N C01F C01L 120.2(3) . . ?
C01L C01F H01F 119.9 . . ?
C016 C01G H01G 120.3 . . ?
C016 C01G C01K 119.4(3) . . ?
C01K C01G H01G 120.3 . . ?
C012 C01H H01H 119.9 . . ?
C01D C01H C012 120.2(3) . . ?
C01D C01H H01H 119.9 . . ?
C00O C01I H01I 119.6 . . ?
C01K C01I C00O 120.9(3) . . ?
C01K C01I H01I 119.6 . . ?
C01G C01K C01I 120.5(3) . . ?
C01G C01K H01K 119.8 . . ?
C01I C01K H01K 119.8 . . ?
C01C C01L C01F 120.3(3) . . ?
C01C C01L H01L 119.8 . . ?
C01F C01L H01L 119.8 . . ?
F3 B4 F1 109.0(3) . . ?
F0AA B4 F1 100.5(4) . . ?
F0AA B4 F3 108.4(5) . . ?
F1AA B4 F1 112.3(5) . . ?
F1AA B4 F3 116.3(5) . . ?
F1AA B4 F0AA 109.2(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 269.4 58.1 ?
2 0.089 0.022 0.738 12.1 0.0 ?
3 0.167 0.500 0.833 7.4 0.3 ?
4 0.500 0.000 1.000 269.4 58.1 ?
5 0.333 0.000 0.667 7.4 0.3 ?
6 0.411 0.522 0.762 12.1 0.0 ?
7 0.589 0.478 0.238 12.1 0.0 ?
8 0.667 0.000 0.333 7.4 0.3 ?
9 0.833 0.500 0.167 7.4 0.3 ?
10 0.911 -0.022 0.262 12.1 0.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2018-08-18
_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_yjs-cxy-561_sq
_database_code_depnum_ccdc_archive 'CCDC 2027223'
loop_
_audit_author_name
_audit_author_address
'Xingyu Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C0.5 H Cl, C53 H33 O2, B0.5 F2'
_chemical_formula_sum            'C53.50 H34 B0.50 Cl F2 O2'
_chemical_formula_weight         787.66
_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'
Cl Cl 0.3639 0.7018 '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'
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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   19.1081(4)
_cell_length_b                   19.1081(4)
_cell_length_c                   24.3996(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8908.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14394
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.2300
_cell_measurement_theta_min      4.3600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.751
_diffrn_reflns_theta_min         4.884
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00  104.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   63.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   84.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -116.0000  100.0000 68

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   55.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  105.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00  104.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   75.00   1.0000    3.2800
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  135.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  176.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   97.00  159.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   89.00   1.0000   13.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0181700000
_diffrn_orient_matrix_UB_12      0.0448897000
_diffrn_orient_matrix_UB_13      -0.0504991000
_diffrn_orient_matrix_UB_21      -0.0051289000
_diffrn_orient_matrix_UB_22      0.0652385000
_diffrn_orient_matrix_UB_23      0.0368468000
_diffrn_orient_matrix_UB_31      0.0784113000
_diffrn_orient_matrix_UB_32      0.0145835000
_diffrn_orient_matrix_UB_33      -0.0092646000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5757
_reflns_number_total             8643
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0899
_refine_ls_restrained_S_all      1.042
_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)+(0.1489P)²+8.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H01B(0.5) H01K(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C01S(H01B,H01K)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00K(H00K), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C01M(H01M), C01N(H01N), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl01 Cl 0.32276(7) 0.77101(8) 0.44262(7) 0.0910(5) Uani 1 1 d . . . . .
O002 O 0.56984(14) 0.62066(14) 0.54295(10) 0.0513(6) Uani 1 1 d . . . . .
O003 O 0.45898(14) 0.88326(13) 0.41452(10) 0.0518(6) Uani 1 1 d . . . . .
C004 C 0.54296(17) 0.71236(18) 0.41326(13) 0.0405(7) Uani 1 1 d . . . . .
C005 C 0.55317(18) 0.70292(18) 0.35686(14) 0.0438(8) Uani 1 1 d . . . . .
C006 C 0.49089(18) 0.82457(17) 0.39658(14) 0.0420(7) Uani 1 1 d . . . . .
C007 C 0.50142(18) 0.78411(19) 0.49075(14) 0.0441(8) Uani 1 1 d . . . . .
C008 C 0.51246(18) 0.77403(18) 0.43410(14) 0.0420(7) Uani 1 1 d . . . . .
C009 C 0.56142(17) 0.65932(19) 0.45020(14) 0.0418(7) Uani 1 1 d . . . . .
C00A C 0.50064(19) 0.81791(18) 0.33973(14) 0.0443(8) Uani 1 1 d . . . . .
C00B C 0.58897(18) 0.59482(19) 0.43173(15) 0.0448(8) Uani 1 1 d . . . . .
C00C C 0.63402(19) 0.4736(2) 0.45386(15) 0.0484(8) Uani 1 1 d . . . . .
C00D C 0.5826(2) 0.63883(19) 0.33944(15) 0.0480(8) Uani 1 1 d . . . . .
H00D H 0.5911 0.6318 0.3015 0.058 Uiso 1 1 calc R . . . .
C00E C 0.53242(19) 0.75753(19) 0.31988(14) 0.0457(8) Uani 1 1 d . . . . .
C00F C 0.52244(19) 0.73202(19) 0.52715(14) 0.0465(8) Uani 1 1 d . . . . .
H00F H 0.5169 0.7383 0.5655 0.056 Uiso 1 1 calc R . . . .
C00G C 0.55152(18) 0.6709(2) 0.50661(14) 0.0457(8) Uani 1 1 d . . . . .
C00H C 0.60451(18) 0.54187(19) 0.47219(14) 0.0456(8) Uani 1 1 d . . . . .
C00I C 0.59472(19) 0.5562(2) 0.52596(16) 0.0501(8) Uani 1 1 d . . . . .
C00J C 0.5437(2) 0.74787(19) 0.26024(14) 0.0498(9) Uani 1 1 d . . . . .
C00K C 0.59903(19) 0.5868(2) 0.37524(15) 0.0477(8) Uani 1 1 d . . . . .
H00K H 0.6178 0.5442 0.3616 0.057 Uiso 1 1 calc R . . . .
C00L C 0.4770(2) 0.8756(2) 0.30277(15) 0.0546(9) Uani 1 1 d . . . . .
C00M C 0.6093(2) 0.5108(2) 0.57380(16) 0.0541(9) Uani 1 1 d . . . . .
C00N C 0.4037(2) 0.9586(2) 0.47439(17) 0.0558(10) Uani 1 1 d . . . . .
C00O C 0.4447(2) 0.89381(19) 0.46922(15) 0.0492(8) Uani 1 1 d . . . . .
C00P C 0.4663(2) 0.84712(19) 0.50735(15) 0.0488(8) Uani 1 1 d . . . . .
C00Q C 0.5972(2) 0.4303(2) 0.41807(17) 0.0564(9) Uani 1 1 d . . . . .
H00Q H 0.5519 0.4437 0.4059 0.068 Uiso 1 1 calc R . . . .
C00R C 0.4529(2) 0.8561(2) 0.56744(15) 0.0515(9) Uani 1 1 d . . . . .
C00S C 0.7005(2) 0.4528(2) 0.47138(17) 0.0543(9) Uani 1 1 d . . . . .
H00S H 0.7264 0.4821 0.4954 0.065 Uiso 1 1 calc R . . . .
C00T C 0.4088(2) 1.0029(2) 0.51989(19) 0.0635(11) Uani 1 1 d . . . . .
H00T H 0.4374 0.9904 0.5502 0.076 Uiso 1 1 calc R . . . .
C00U C 0.6109(2) 0.7467(2) 0.23888(16) 0.0580(10) Uani 1 1 d . . . . .
H00U H 0.6497 0.7527 0.2628 0.070 Uiso 1 1 calc R . . . .
C00V C 0.3942(2) 0.8272(2) 0.59128(17) 0.0579(10) Uani 1 1 d . . . . .
H00V H 0.3611 0.8031 0.5692 0.069 Uiso 1 1 calc R . . . .
C00W C 0.5947(2) 0.4398(2) 0.57279(18) 0.0634(11) Uani 1 1 d . . . . .
H00W H 0.5732 0.4196 0.5414 0.076 Uiso 1 1 calc R . . . .
C00X C 0.7287(2) 0.3906(2) 0.4542(2) 0.0648(11) Uani 1 1 d . . . . .
H00X H 0.7736 0.3765 0.4669 0.078 Uiso 1 1 calc R . . . .
C00Y C 0.6919(3) 0.3486(2) 0.4185(2) 0.0671(12) Uani 1 1 d . . . . .
H00Y H 0.7117 0.3057 0.4063 0.080 Uiso 1 1 calc R . . . .
C00Z C 0.6225(3) 0.7373(2) 0.18401(17) 0.0691(12) Uani 1 1 d . . . . .
H00Z H 0.6690 0.7371 0.1701 0.083 Uiso 1 1 calc R . . . .
C010 C 0.3712(3) 1.0659(2) 0.5204(2) 0.0749(15) Uani 1 1 d . . . . .
H010 H 0.3752 1.0963 0.5511 0.090 Uiso 1 1 calc R . . . .
C011 C 0.4881(3) 0.7391(2) 0.22461(17) 0.0635(11) Uani 1 1 d . . . . .
H011 H 0.4415 0.7402 0.2381 0.076 Uiso 1 1 calc R . . . .
F012 F 0.7129(2) 0.7065(3) 0.4913(3) 0.175(3) Uani 1 1 d . . . . .
C013 C 0.6261(3) 0.3684(2) 0.40015(19) 0.0672(11) Uani 1 1 d . . . . .
H013 H 0.6011 0.3393 0.3753 0.081 Uiso 1 1 calc R . . . .
F014 F 0.7020(3) 0.7858(3) 0.4289(2) 0.1521(18) Uani 1 1 d . . . . .
C015 C 0.3599(2) 0.9783(2) 0.43139(19) 0.0618(10) Uani 1 1 d . . . . .
H015 H 0.3554 0.9487 0.4003 0.074 Uiso 1 1 calc R . . . .
C016 C 0.5241(3) 0.9224(2) 0.28042(18) 0.0692(12) Uani 1 1 d . . . . .
H016 H 0.5722 0.9195 0.2900 0.083 Uiso 1 1 calc R . . . .
C017 C 0.6112(3) 0.3983(3) 0.6171(2) 0.0715(13) Uani 1 1 d . . . . .
H017 H 0.5999 0.3499 0.6167 0.086 Uiso 1 1 calc R . . . .
C018 C 0.5671(3) 0.7280(2) 0.14942(17) 0.0750(14) Uani 1 1 d . . . . .
H018 H 0.5750 0.7210 0.1114 0.090 Uiso 1 1 calc R . . . .
C019 C 0.3833(3) 0.8329(3) 0.64672(19) 0.0756(13) Uani 1 1 d . . . . .
H019 H 0.3423 0.8136 0.6628 0.091 Uiso 1 1 calc R . . . .
C01A C 0.5005(3) 0.7288(3) 0.16916(19) 0.0768(14) Uani 1 1 d . . . . .
H01A H 0.4622 0.7223 0.1448 0.092 Uiso 1 1 calc R . . . .
C01C C 0.6382(3) 0.5399(3) 0.61988(17) 0.0710(13) Uani 1 1 d . . . . .
H01C H 0.6463 0.5890 0.6215 0.085 Uiso 1 1 calc R . . . .
C01D C 0.3229(3) 1.0404(3) 0.4334(2) 0.0718(12) Uani 1 1 d . . . . .
H01D H 0.2929 1.0529 0.4039 0.086 Uiso 1 1 calc R . . . .
C01E C 0.5015(3) 0.8905(3) 0.5999(2) 0.0797(15) Uani 1 1 d . . . . .
H01E H 0.5422 0.9101 0.5835 0.096 Uiso 1 1 calc R . . . .
C01F C 0.5016(4) 0.9740(3) 0.2440(2) 0.0838(16) Uani 1 1 d . . . . .
H01F H 0.5346 1.0050 0.2279 0.101 Uiso 1 1 calc R . . . .
C01G C 0.4319(4) 0.9798(3) 0.2314(2) 0.0864(16) Uani 1 1 d . . . . .
H01G H 0.4166 1.0153 0.2070 0.104 Uiso 1 1 calc R . . . .
C01H C 0.4059(3) 0.8825(3) 0.2896(2) 0.0734(13) Uani 1 1 d . . . . .
H01H H 0.3726 0.8514 0.3052 0.088 Uiso 1 1 calc R . . . .
C01I C 0.6438(3) 0.4269(3) 0.6616(2) 0.0875(17) Uani 1 1 d . . . . .
H01I H 0.6583 0.3976 0.6909 0.105 Uiso 1 1 calc R . . . .
C01J C 0.3294(3) 1.0841(3) 0.4780(3) 0.0813(15) Uani 1 1 d . . . . .
H01J H 0.3045 1.1271 0.4789 0.098 Uiso 1 1 calc R . . . .
C01L C 0.6556(3) 0.4979(3) 0.6641(2) 0.0893(17) Uani 1 1 d . . . . .
H01L H 0.6756 0.5180 0.6961 0.107 Uiso 1 1 calc R . . . .
C01M C 0.4307(4) 0.8657(4) 0.6783(2) 0.100(2) Uani 1 1 d . . . . .
H01M H 0.4234 0.8684 0.7168 0.119 Uiso 1 1 calc R . . . .
C01N C 0.4915(4) 0.8965(4) 0.6550(2) 0.110(2) Uani 1 1 d . . . . .
H01N H 0.5244 0.9206 0.6773 0.132 Uiso 1 1 calc R . . . .
C01S C 0.2500 0.7500 0.4046(5) 0.163(6) Uani 1 2 d S T P . .
H01B H 0.2384 0.7902 0.3806 0.196 Uiso 0.5 1 calc R . . . .
H01K H 0.2616 0.7098 0.3806 0.196 Uiso 0.5 1 calc R . . . .
C2 C 0.3839(4) 0.9343(3) 0.2539(2) 0.0887(16) Uani 1 1 d . . . . .
H2 H 0.3356 0.9386 0.2450 0.106 Uiso 1 1 calc R . . . .
B5 B 0.7500 0.7500 0.4577(6) 0.103(4) Uani 1 2 d S T 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
Cl01 C01S 1.719(7) . ?
O002 C00G 1.353(4) . ?
O002 C00I 1.383(5) . ?
O003 C006 1.349(4) . ?
O003 C00O 1.377(4) . ?
C004 C005 1.401(5) . ?
C004 C008 1.410(5) . ?
C004 C009 1.402(5) . ?
C005 C00D 1.413(5) . ?
C005 C00E 1.435(5) . ?
C006 C008 1.393(5) . ?
C006 C00A 1.405(5) . ?
C007 C008 1.412(5) . ?
C007 C00F 1.393(5) . ?
C007 C00P 1.437(5) . ?
C009 C00B 1.414(5) . ?
C009 C00G 1.407(5) . ?
C00A C00E 1.391(5) . ?
C00A C00L 1.494(5) . ?
C00B C00H 1.444(5) . ?
C00B C00K 1.400(5) . ?
C00C C00H 1.491(5) . ?
C00C C00Q 1.393(6) . ?
C00C C00S 1.397(5) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.360(5) . ?
C00E C00J 1.483(5) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.387(5) . ?
C00H C00I 1.353(5) . ?
C00I C00M 1.481(5) . ?
C00J C00U 1.385(6) . ?
C00J C011 1.384(6) . ?
C00K H00K 0.9500 . ?
C00L C016 1.382(6) . ?
C00L C01H 1.403(7) . ?
C00M C00W 1.387(6) . ?
C00M C01C 1.370(6) . ?
C00N C00O 1.470(6) . ?
C00N C00T 1.400(6) . ?
C00N C015 1.394(6) . ?
C00O C00P 1.354(6) . ?
C00P C00R 1.498(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C013 1.378(6) . ?
C00R C00V 1.380(6) . ?
C00R C01E 1.385(6) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.371(6) . ?
C00T H00T 0.9500 . ?
C00T C010 1.401(7) . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.369(6) . ?
C00V H00V 0.9500 . ?
C00V C019 1.373(6) . ?
C00W H00W 0.9500 . ?
C00W C017 1.377(6) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.379(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.387(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.366(8) . ?
C010 H010 0.9500 . ?
C010 C01J 1.355(8) . ?
C011 H011 0.9500 . ?
C011 C01A 1.387(7) . ?
F012 B5 1.366(10) . ?
C013 H013 0.9500 . ?
F014 B5 1.343(9) . ?
C015 H015 0.9500 . ?
C015 C01D 1.381(6) . ?
C016 H016 0.9500 . ?
C016 C01F 1.395(7) . ?
C017 H017 0.9500 . ?
C017 C01I 1.364(8) . ?
C018 H018 0.9500 . ?
C018 C01A 1.361(8) . ?
C019 H019 0.9500 . ?
C019 C01M 1.344(9) . ?
C01A H01A 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01L 1.386(7) . ?
C01D H01D 0.9500 . ?
C01D C01J 1.377(8) . ?
C01E H01E 0.9500 . ?
C01E C01N 1.364(7) . ?
C01F H01F 0.9500 . ?
C01F C01G 1.372(9) . ?
C01G H01G 0.9500 . ?
C01G C2 1.378(9) . ?
C01H H01H 0.9500 . ?
C01H C2 1.384(7) . ?
C01I H01I 0.9500 . ?
C01I C01L 1.377(8) . ?
C01J H01J 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.421(10) . ?
C01N H01N 0.9500 . ?
C01S Cl01 1.719(7) 2_565 ?
C01S H01B 0.9900 . ?
C01S H01K 0.9900 . ?
C2 H2 0.9500 . ?
B5 F012 1.366(10) 2_665 ?
B5 F014 1.343(9) 2_665 ?

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
C00G O002 C00I 121.6(3) . . ?
C006 O003 C00O 121.7(3) . . ?
C005 C004 C008 121.3(3) . . ?
C009 C004 C005 120.2(3) . . ?
C009 C004 C008 118.5(3) . . ?
C004 C005 C00D 117.5(3) . . ?
C004 C005 C00E 119.0(3) . . ?
C00D C005 C00E 123.4(3) . . ?
O003 C006 C008 119.8(3) . . ?
O003 C006 C00A 117.1(3) . . ?
C008 C006 C00A 123.1(3) . . ?
C008 C007 C00P 117.4(3) . . ?
C00F C007 C008 118.9(3) . . ?
C00F C007 C00P 123.6(3) . . ?
C004 C008 C007 121.9(3) . . ?
C006 C008 C004 117.7(3) . . ?
C006 C008 C007 120.3(3) . . ?
C004 C009 C00B 121.3(3) . . ?
C004 C009 C00G 118.8(3) . . ?
C00G C009 C00B 119.9(3) . . ?
C006 C00A C00L 119.3(3) . . ?
C00E C00A C006 118.5(3) . . ?
C00E C00A C00L 122.2(3) . . ?
C009 C00B C00H 118.0(3) . . ?
C00K C00B C009 117.4(3) . . ?
C00K C00B C00H 124.6(3) . . ?
C00Q C00C C00H 121.1(3) . . ?
C00Q C00C C00S 118.9(4) . . ?
C00S C00C C00H 120.0(3) . . ?
C005 C00D H00D 118.9 . . ?
C00K C00D C005 122.2(3) . . ?
C00K C00D H00D 118.9 . . ?
C005 C00E C00J 119.1(3) . . ?
C00A C00E C005 120.3(3) . . ?
C00A C00E C00J 120.6(3) . . ?
C007 C00F H00F 120.4 . . ?
C00G C00F C007 119.1(3) . . ?
C00G C00F H00F 120.4 . . ?
O002 C00G C009 119.7(3) . . ?
O002 C00G C00F 117.7(3) . . ?
C00F C00G C009 122.7(3) . . ?
C00B C00H C00C 119.1(3) . . ?
C00I C00H C00B 119.5(3) . . ?
C00I C00H C00C 121.4(3) . . ?
O002 C00I C00M 110.5(3) . . ?
C00H C00I O002 121.2(3) . . ?
C00H C00I C00M 128.3(4) . . ?
C00U C00J C00E 120.4(3) . . ?
C011 C00J C00E 121.3(4) . . ?
C011 C00J C00U 118.3(4) . . ?
C00B C00K H00K 119.3 . . ?
C00D C00K C00B 121.4(3) . . ?
C00D C00K H00K 119.3 . . ?
C016 C00L C00A 121.2(4) . . ?
C016 C00L C01H 118.7(4) . . ?
C01H C00L C00A 120.1(4) . . ?
C00W C00M C00I 121.4(4) . . ?
C01C C00M C00I 119.0(4) . . ?
C01C C00M C00W 119.6(4) . . ?
C00T C00N C00O 122.7(4) . . ?
C015 C00N C00O 118.9(4) . . ?
C015 C00N C00T 118.3(4) . . ?
O003 C00O C00N 108.2(3) . . ?
C00P C00O O003 120.6(3) . . ?
C00P C00O C00N 131.2(4) . . ?
C007 C00P C00R 116.8(3) . . ?
C00O C00P C007 120.1(3) . . ?
C00O C00P C00R 123.0(3) . . ?
C00C C00Q H00Q 119.8 . . ?
C013 C00Q C00C 120.4(4) . . ?
C013 C00Q H00Q 119.8 . . ?
C00V C00R C00P 120.3(4) . . ?
C00V C00R C01E 119.7(4) . . ?
C01E C00R C00P 120.0(4) . . ?
C00C C00S H00S 119.6 . . ?
C00X C00S C00C 120.7(4) . . ?
C00X C00S H00S 119.6 . . ?
C00N C00T H00T 120.3 . . ?
C00N C00T C010 119.5(5) . . ?
C010 C00T H00T 120.3 . . ?
C00J C00U H00U 119.3 . . ?
C00Z C00U C00J 121.4(4) . . ?
C00Z C00U H00U 119.3 . . ?
C00R C00V H00V 119.8 . . ?
C019 C00V C00R 120.4(4) . . ?
C019 C00V H00V 119.8 . . ?
C00M C00W H00W 119.9 . . ?
C017 C00W C00M 120.2(5) . . ?
C017 C00W H00W 119.9 . . ?
C00S C00X H00X 120.1 . . ?
C00S C00X C00Y 119.8(4) . . ?
C00Y C00X H00X 120.1 . . ?
C00X C00Y H00Y 119.8 . . ?
C00X C00Y C013 120.5(4) . . ?
C013 C00Y H00Y 119.8 . . ?
C00U C00Z H00Z 120.2 . . ?
C018 C00Z C00U 119.6(5) . . ?
C018 C00Z H00Z 120.2 . . ?
C00T C010 H010 119.5 . . ?
C01J C010 C00T 121.0(5) . . ?
C01J C010 H010 119.5 . . ?
C00J C011 H011 120.0 . . ?
C00J C011 C01A 119.9(5) . . ?
C01A C011 H011 120.0 . . ?
C00Q C013 C00Y 119.7(4) . . ?
C00Q C013 H013 120.1 . . ?
C00Y C013 H013 120.1 . . ?
C00N C015 H015 119.6 . . ?
C01D C015 C00N 120.8(4) . . ?
C01D C015 H015 119.6 . . ?
C00L C016 H016 119.7 . . ?
C00L C016 C01F 120.6(5) . . ?
C01F C016 H016 119.7 . . ?
C00W C017 H017 120.0 . . ?
C01I C017 C00W 120.0(5) . . ?
C01I C017 H017 120.0 . . ?
C00Z C018 H018 119.8 . . ?
C01A C018 C00Z 120.4(4) . . ?
C01A C018 H018 119.8 . . ?
C00V C019 H019 120.0 . . ?
C01M C019 C00V 120.1(5) . . ?
C01M C019 H019 120.0 . . ?
C011 C01A H01A 119.8 . . ?
C018 C01A C011 120.4(5) . . ?
C018 C01A H01A 119.8 . . ?
C00M C01C H01C 120.0 . . ?
C00M C01C C01L 120.0(5) . . ?
C01L C01C H01C 120.0 . . ?
C015 C01D H01D 119.9 . . ?
C01J C01D C015 120.2(5) . . ?
C01J C01D H01D 119.9 . . ?
C00R C01E H01E 119.7 . . ?
C01N C01E C00R 120.6(5) . . ?
C01N C01E H01E 119.7 . . ?
C016 C01F H01F 120.0 . . ?
C01G C01F C016 119.9(5) . . ?
C01G C01F H01F 120.0 . . ?
C01F C01G H01G 119.8 . . ?
C01F C01G C2 120.4(5) . . ?
C2 C01G H01G 119.8 . . ?
C00L C01H H01H 119.8 . . ?
C2 C01H C00L 120.4(5) . . ?
C2 C01H H01H 119.8 . . ?
C017 C01I H01I 119.9 . . ?
C017 C01I C01L 120.3(5) . . ?
C01L C01I H01I 119.9 . . ?
C010 C01J C01D 120.1(5) . . ?
C010 C01J H01J 120.0 . . ?
C01D C01J H01J 120.0 . . ?
C01C C01L H01L 120.1 . . ?
C01I C01L C01C 119.8(5) . . ?
C01I C01L H01L 120.1 . . ?
C019 C01M H01M 119.6 . . ?
C019 C01M C01N 120.9(5) . . ?
C01N C01M H01M 119.6 . . ?
C01E C01N C01M 118.4(5) . . ?
C01E C01N H01N 120.8 . . ?
C01M C01N H01N 120.8 . . ?
Cl01 C01S Cl01 114.7(7) 2_565 . ?
Cl01 C01S H01B 108.6 . . ?
Cl01 C01S H01B 108.6 2_565 . ?
Cl01 C01S H01K 108.6 2_565 . ?
Cl01 C01S H01K 108.6 . . ?
H01B C01S H01K 107.6 . . ?
C01G C2 C01H 120.0(6) . . ?
C01G C2 H2 120.0 . . ?
C01H C2 H2 120.0 . . ?
F012 B5 F012 106.2(12) . 2_665 ?
F014 B5 F012 111.1(4) 2_665 . ?
F014 B5 F012 111.1(4) . 2_665 ?
F014 B5 F012 105.7(3) . . ?
F014 B5 F012 105.7(3) 2_665 2_665 ?
F014 B5 F014 116.8(12) 2_665 . ?

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
O002 C00I C00M C00W 141.4(4) . . . . ?
O002 C00I C00M C01C -38.8(5) . . . . ?
O003 C006 C008 C004 177.5(3) . . . . ?
O003 C006 C008 C007 -0.3(5) . . . . ?
O003 C006 C00A C00E -179.0(3) . . . . ?
O003 C006 C00A C00L 1.2(5) . . . . ?
O003 C00O C00P C007 -3.1(5) . . . . ?
O003 C00O C00P C00R 179.3(3) . . . . ?
C004 C005 C00D C00K 1.7(5) . . . . ?
C004 C005 C00E C00A -2.0(5) . . . . ?
C004 C005 C00E C00J 179.5(3) . . . . ?
C004 C009 C00B C00H -177.9(3) . . . . ?
C004 C009 C00B C00K 1.9(5) . . . . ?
C004 C009 C00G O002 -179.2(3) . . . . ?
C004 C009 C00G C00F 1.8(5) . . . . ?
C005 C004 C008 C006 1.8(5) . . . . ?
C005 C004 C008 C007 179.6(3) . . . . ?
C005 C004 C009 C00B -1.6(5) . . . . ?
C005 C004 C009 C00G 179.0(3) . . . . ?
C005 C00D C00K C00B -1.4(6) . . . . ?
C005 C00E C00J C00U -68.4(5) . . . . ?
C005 C00E C00J C011 111.0(4) . . . . ?
C006 O003 C00O C00N -174.3(3) . . . . ?
C006 O003 C00O C00P 4.1(5) . . . . ?
C006 C00A C00E C005 1.4(5) . . . . ?
C006 C00A C00E C00J 179.8(3) . . . . ?
C006 C00A C00L C016 102.7(4) . . . . ?
C006 C00A C00L C01H -78.1(5) . . . . ?
C007 C00F C00G O002 -178.5(3) . . . . ?
C007 C00F C00G C009 0.6(5) . . . . ?
C007 C00P C00R C00V -85.2(5) . . . . ?
C007 C00P C00R C01E 91.4(5) . . . . ?
C008 C004 C005 C00D -178.5(3) . . . . ?
C008 C004 C005 C00E 0.4(5) . . . . ?
C008 C004 C009 C00B 176.8(3) . . . . ?
C008 C004 C009 C00G -2.6(5) . . . . ?
C008 C006 C00A C00E 1.0(5) . . . . ?
C008 C006 C00A C00L -178.8(3) . . . . ?
C008 C007 C00F C00G -2.0(5) . . . . ?
C008 C007 C00P C00O 0.5(5) . . . . ?
C008 C007 C00P C00R 178.2(3) . . . . ?
C009 C004 C005 C00D -0.2(5) . . . . ?
C009 C004 C005 C00E 178.7(3) . . . . ?
C009 C004 C008 C006 -176.5(3) . . . . ?
C009 C004 C008 C007 1.2(5) . . . . ?
C009 C00B C00H C00C -179.6(3) . . . . ?
C009 C00B C00H C00I -2.3(5) . . . . ?
C009 C00B C00K C00D -0.4(5) . . . . ?
C00A C006 C008 C004 -2.5(5) . . . . ?
C00A C006 C008 C007 179.6(3) . . . . ?
C00A C00E C00J C00U 113.1(4) . . . . ?
C00A C00E C00J C011 -67.5(5) . . . . ?
C00A C00L C016 C01F 177.0(4) . . . . ?
C00A C00L C01H C2 -177.9(4) . . . . ?
C00B C009 C00G O002 1.4(5) . . . . ?
C00B C009 C00G C00F -177.7(3) . . . . ?
C00B C00H C00I O002 0.2(5) . . . . ?
C00B C00H C00I C00M -177.8(4) . . . . ?
C00C C00H C00I O002 177.5(3) . . . . ?
C00C C00H C00I C00M -0.6(6) . . . . ?
C00C C00Q C013 C00Y 0.9(6) . . . . ?
C00C C00S C00X C00Y 1.2(6) . . . . ?
C00D C005 C00E C00A 176.8(3) . . . . ?
C00D C005 C00E C00J -1.7(5) . . . . ?
C00E C005 C00D C00K -177.2(4) . . . . ?
C00E C00A C00L C016 -77.1(5) . . . . ?
C00E C00A C00L C01H 102.1(5) . . . . ?
C00E C00J C00U C00Z 179.4(4) . . . . ?
C00E C00J C011 C01A -178.7(4) . . . . ?
C00F C007 C008 C004 1.1(5) . . . . ?
C00F C007 C008 C006 178.8(3) . . . . ?
C00F C007 C00P C00O -177.0(3) . . . . ?
C00F C007 C00P C00R 0.7(5) . . . . ?
C00G O002 C00I C00H 2.8(5) . . . . ?
C00G O002 C00I C00M -178.8(3) . . . . ?
C00G C009 C00B C00H 1.5(5) . . . . ?
C00G C009 C00B C00K -178.7(3) . . . . ?
C00H C00B C00K C00D 179.4(4) . . . . ?
C00H C00C C00Q C013 178.0(4) . . . . ?
C00H C00C C00S C00X -179.0(4) . . . . ?
C00H C00I C00M C00W -40.3(6) . . . . ?
C00H C00I C00M C01C 139.5(5) . . . . ?
C00I O002 C00G C009 -3.6(5) . . . . ?
C00I O002 C00G C00F 175.5(3) . . . . ?
C00I C00M C00W C017 177.6(4) . . . . ?
C00I C00M C01C C01L -176.7(4) . . . . ?
C00J C00U C00Z C018 -0.6(7) . . . . ?
C00J C011 C01A C018 -0.7(7) . . . . ?
C00K C00B C00H C00C 0.6(5) . . . . ?
C00K C00B C00H C00I 177.9(4) . . . . ?
C00L C00A C00E C005 -178.9(3) . . . . ?
C00L C00A C00E C00J -0.4(5) . . . . ?
C00L C016 C01F C01G 2.0(7) . . . . ?
C00L C01H C2 C01G -0.3(8) . . . . ?
C00M C00W C017 C01I -1.8(7) . . . . ?
C00M C01C C01L C01I -0.1(8) . . . . ?
C00N C00O C00P C007 174.9(4) . . . . ?
C00N C00O C00P C00R -2.7(6) . . . . ?
C00N C00T C010 C01J 0.9(6) . . . . ?
C00N C015 C01D C01J 0.5(7) . . . . ?
C00O O003 C006 C008 -2.4(5) . . . . ?
C00O O003 C006 C00A 177.7(3) . . . . ?
C00O C00N C00T C010 176.1(4) . . . . ?
C00O C00N C015 C01D -177.0(4) . . . . ?
C00O C00P C00R C00V 92.5(5) . . . . ?
C00O C00P C00R C01E -91.0(5) . . . . ?
C00P C007 C008 C004 -176.5(3) . . . . ?
C00P C007 C008 C006 1.2(5) . . . . ?
C00P C007 C00F C00G 175.4(3) . . . . ?
C00P C00R C00V C019 177.3(4) . . . . ?
C00P C00R C01E C01N -177.2(5) . . . . ?
C00Q C00C C00H C00B -60.6(5) . . . . ?
C00Q C00C C00H C00I 122.2(4) . . . . ?
C00Q C00C C00S C00X -0.8(6) . . . . ?
C00R C00V C019 C01M -1.2(8) . . . . ?
C00R C01E C01N C01M 1.0(10) . . . . ?
C00S C00C C00H C00B 117.7(4) . . . . ?
C00S C00C C00H C00I -59.6(5) . . . . ?
C00S C00C C00Q C013 -0.3(6) . . . . ?
C00S C00X C00Y C013 -0.7(7) . . . . ?
C00T C00N C00O O003 -147.6(3) . . . . ?
C00T C00N C00O C00P 34.2(6) . . . . ?
C00T C00N C015 C01D 0.7(6) . . . . ?
C00T C010 C01J C01D 0.3(7) . . . . ?
C00U C00J C011 C01A 0.7(6) . . . . ?
C00U C00Z C018 C01A 0.6(7) . . . . ?
C00V C00R C01E C01N -0.6(8) . . . . ?
C00V C019 C01M C01N 1.6(10) . . . . ?
C00W C00M C01C C01L 3.0(7) . . . . ?
C00W C017 C01I C01L 4.8(8) . . . . ?
C00X C00Y C013 C00Q -0.4(7) . . . . ?
C00Z C018 C01A C011 0.1(7) . . . . ?
C011 C00J C00U C00Z 0.0(6) . . . . ?
C015 C00N C00O O003 29.9(5) . . . . ?
C015 C00N C00O C00P -148.3(4) . . . . ?
C015 C00N C00T C010 -1.4(6) . . . . ?
C015 C01D C01J C010 -1.0(7) . . . . ?
C016 C00L C01H C2 1.4(7) . . . . ?
C016 C01F C01G C2 -0.9(8) . . . . ?
C017 C01I C01L C01C -3.9(9) . . . . ?
C019 C01M C01N C01E -1.5(11) . . . . ?
C01C C00M C00W C017 -2.1(6) . . . . ?
C01E C00R C00V C019 0.7(7) . . . . ?
C01F C01G C2 C01H 0.1(9) . . . . ?
C01H C00L C016 C01F -2.2(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.250 526.6 34.9 ?
2 -0.250 0.750 0.750 526.6 34.9 ?
3 0.250 0.750 0.252 92.2 24.9 ?
4 0.250 0.750 0.752 92.2 24.9 ?
5 0.750 0.250 0.748 92.2 24.3 ?
6 0.750 0.250 0.248 92.2 24.3 ?

_olex2_date_sample_data_collection 2017-07-05
_olex2_submission_special_instructions 'No special instructions were received'
