# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_7a
_database_code_depnum_ccdc_archive 'CCDC 2057382'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_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         'C30 H30 N2 O4'
_chemical_formula_sum            'C30 H30 N2 O4'
_chemical_formula_weight         482.56
_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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.9036(4)
_cell_length_b                   10.5122(3)
_cell_length_c                   29.9577(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.225(2)
_cell_angle_gamma                90
_cell_volume                     5221.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    296.1(5)
_cell_measurement_theta_max      71.0720
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.334
_diffrn_reflns_theta_min         4.467
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.1(5)
_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 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -13.00   1.00    2.03    --  -34.98 -38.00  60.00   93
  2  ω    -36.00  57.00   1.00    2.03    --   34.98 -38.00  90.00   93
  3  ω     23.00  90.00   1.00    2.03    --   34.98-125.00   0.00   67
  4  ω     16.00 103.00   1.00    2.03    --   34.98  57.00 -30.00   87
  5  ω    -24.00  66.00   1.00    2.03    --   34.98 -81.00 106.00   90
  6  ω     23.00  90.00   1.00    2.03    --   34.98-125.00 120.00   67
  7  ω     87.00 175.00   1.00    8.11    --  106.90  61.00 -90.00   88
  8  ω     37.00 127.00   1.00    8.11    --  106.90 -45.00-180.00   90
  9  ω     78.00 176.00   1.00    8.11    --  106.90  77.00 150.00   98
 10  ω     37.00 110.00   1.00    8.11    --  106.90 -94.00-150.00   73
 11  ω     37.00 110.00   1.00    8.11    --  106.90 -94.00 150.00   73
 12  ω     87.00 177.00   1.00    8.11    --  106.90  45.00  90.00   90
 13  ω     36.00 113.00   1.00    8.11    --  106.90-111.00  60.00   77
 14  ω     34.00 116.00   1.00    8.11    --  106.90-123.00  34.00   82
 15  ω    -53.00  33.00   1.00    2.03    --  -34.98  57.00-120.00   86
 16  ω      6.00 104.00   1.00    2.03    --   34.98  77.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261084000
_diffrn_orient_matrix_UB_12      -0.0375302000
_diffrn_orient_matrix_UB_13      -0.0446750000
_diffrn_orient_matrix_UB_21      -0.0154240000
_diffrn_orient_matrix_UB_22      -0.1411081000
_diffrn_orient_matrix_UB_23      0.0093811000
_diffrn_orient_matrix_UB_31      -0.0877606000
_diffrn_orient_matrix_UB_32      0.0137514000
_diffrn_orient_matrix_UB_33      -0.0258057000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4115
_reflns_number_total             5001
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.270
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.055
_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)+(0.1292P)²+1.2048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00N(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00E(H00E), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00W), C00V(H00X),
 C00W(H00Y), C00X(H00Z), C00Y(H00), C00Z(H0AA), C010(H010)
2.c Idealised Me refined as rotating group:
 C00P(H00F,H00I,H00J), C00Q(H00N,H00P,H00Q), C00T(H00T,H00U,H00V)
;
_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 0.54115(7) 0.19307(12) 0.48019(4) 0.0450(3) Uani 1 1 d . . . . .
O002 O 0.62051(7) 0.54831(16) 0.52227(4) 0.0552(4) Uani 1 1 d . . . . .
N003 N 0.53429(8) 0.32932(15) 0.53614(4) 0.0410(4) Uani 1 1 d . . . . .
H003 H 0.4830 0.3321 0.5262 0.049 Uiso 1 1 calc R . . . .
N004 N 0.71260(8) 0.50372(16) 0.58587(5) 0.0451(4) Uani 1 1 d . . . . .
O005 O 0.80783(8) 0.44634(17) 0.64629(6) 0.0711(5) Uani 1 1 d . . . . .
O006 O 0.65336(8) 0.23685(17) 0.53346(5) 0.0670(5) Uani 1 1 d . . . . .
C007 C 0.68166(11) 0.34526(18) 0.64064(6) 0.0451(4) Uani 1 1 d . . . . .
C008 C 0.57335(8) 0.40841(16) 0.57388(5) 0.0365(4) Uani 1 1 d . . . . .
C009 C 0.63773(9) 0.49026(18) 0.55785(5) 0.0407(4) Uani 1 1 d . . . . .
C00A C 0.58265(10) 0.25054(18) 0.51719(6) 0.0433(4) Uani 1 1 d . . . . .
C00B C 0.60436(10) 0.32830(16) 0.61554(5) 0.0407(4) Uani 1 1 d . . . . .
C00C C 0.73893(10) 0.43330(19) 0.62542(6) 0.0474(4) Uani 1 1 d . . . . .
C00D C 0.54004(12) 0.71639(18) 0.69262(6) 0.0485(4) Uani 1 1 d . . . . .
C00E C 0.51167(11) 0.62007(18) 0.65766(6) 0.0452(4) Uani 1 1 d . . . . .
H00E H 0.4671 0.5719 0.6612 0.054 Uiso 1 1 calc R . . . .
C00F C 0.58466(11) 0.11361(17) 0.45176(6) 0.0445(4) Uani 1 1 d . . . . .
C00G C 0.54341(10) 0.59572(17) 0.62193(6) 0.0404(4) Uani 1 1 d . . . . .
H00G H 0.5903 0.6390 0.6193 0.049 Uiso 1 1 calc R . . . .
C00H C 0.55414(12) 0.23993(19) 0.63053(7) 0.0511(5) Uani 1 1 d . . . . .
H00H H 0.5022 0.2271 0.6140 0.061 Uiso 1 1 calc R . . . .
C00I C 0.50962(9) 0.50336(17) 0.58518(5) 0.0395(4) Uani 1 1 d . . . . .
H00A H 0.4866 0.5503 0.5578 0.047 Uiso 1 1 calc R . . . .
H00B H 0.4664 0.4558 0.5945 0.047 Uiso 1 1 calc R . . . .
C00J C 0.77427(10) 0.7181(2) 0.59784(6) 0.0521(5) Uani 1 1 d . . . . .
C00K C 0.61930(14) 0.7589(2) 0.70240(8) 0.0629(6) Uani 1 1 d . . . . .
H00K H 0.6569 0.7228 0.6873 0.075 Uiso 1 1 calc R . . . .
C00L C 0.48636(17) 0.7716(3) 0.71639(8) 0.0718(7) Uani 1 1 d . . . . .
H00L H 0.4332 0.7435 0.7112 0.086 Uiso 1 1 calc R . . . .
C00M C 0.70762(14) 0.2752(2) 0.68051(7) 0.0632(6) Uani 1 1 d . . . . .
H00M H 0.7594 0.2871 0.6973 0.076 Uiso 1 1 calc R . . . .
C00N C 0.77080(11) 0.5938(3) 0.57221(7) 0.0609(6) Uani 1 1 d . . . . .
H00C H 0.7554 0.6105 0.5398 0.073 Uiso 1 1 calc R . . . .
H00D H 0.8240 0.5554 0.5778 0.073 Uiso 1 1 calc R . . . .
C00O C 0.83451(13) 0.7396(2) 0.63581(7) 0.0596(5) Uani 1 1 d . . . . .
H00O H 0.8731 0.6772 0.6453 0.072 Uiso 1 1 calc R . . . .
C00P C 0.62407(14) 0.0007(2) 0.47879(8) 0.0639(6) Uani 1 1 d . . . . .
H00F H 0.6687 0.0296 0.5014 0.096 Uiso 1 1 calc GR . . . .
H00I H 0.6431 -0.0579 0.4587 0.096 Uiso 1 1 calc GR . . . .
H00J H 0.5854 -0.0410 0.4934 0.096 Uiso 1 1 calc GR . . . .
C00Q C 0.64370(13) 0.1958(2) 0.43275(7) 0.0581(5) Uani 1 1 d . . . . .
H00N H 0.6163 0.2696 0.4185 0.087 Uiso 1 1 calc GR . . . .
H00P H 0.6657 0.1481 0.4107 0.087 Uiso 1 1 calc GR . . . .
H00Q H 0.6865 0.2218 0.4570 0.087 Uiso 1 1 calc GR . . . .
C00R C 0.83789(17) 0.8528(3) 0.65973(9) 0.0728(6) Uani 1 1 d . . . . .
H00R H 0.8785 0.8663 0.6851 0.087 Uiso 1 1 calc R . . . .
C00S C 0.65685(17) 0.1888(2) 0.69499(7) 0.0715(7) Uani 1 1 d . . . . .
H00S H 0.6741 0.1428 0.7216 0.086 Uiso 1 1 calc R . . . .
C00T C 0.51675(13) 0.0688(2) 0.41433(7) 0.0575(5) Uani 1 1 d . . . . .
H00T H 0.4799 0.0176 0.4273 0.086 Uiso 1 1 calc GR . . . .
H00U H 0.5386 0.0191 0.3927 0.086 Uiso 1 1 calc GR . . . .
H00V H 0.4888 0.1411 0.3993 0.086 Uiso 1 1 calc GR . . . .
C00U C 0.58080(16) 0.1709(2) 0.66989(7) 0.0652(6) Uani 1 1 d . . . . .
H00W H 0.5467 0.1117 0.6794 0.078 Uiso 1 1 calc R . . . .
C00V C 0.5885(2) 0.9086(2) 0.75660(8) 0.0801(8) Uani 1 1 d . . . . .
H00X H 0.6046 0.9729 0.7777 0.096 Uiso 1 1 calc R . . . .
C00W C 0.64349(18) 0.8537(3) 0.73407(8) 0.0771(7) Uani 1 1 d . . . . .
H00Y H 0.6970 0.8804 0.7402 0.092 Uiso 1 1 calc R . . . .
C00X C 0.71783(14) 0.8128(3) 0.58451(9) 0.0738(7) Uani 1 1 d . . . . .
H00Z H 0.6770 0.8003 0.5592 0.089 Uiso 1 1 calc R . . . .
C00Y C 0.78127(18) 0.9444(3) 0.64584(12) 0.0834(8) Uani 1 1 d . . . . .
H00 H 0.7833 1.0204 0.6619 0.100 Uiso 1 1 calc R . . . .
C00Z C 0.5103(2) 0.8681(3) 0.74779(9) 0.0868(9) Uani 1 1 d . . . . .
H0AA H 0.4730 0.9052 0.7628 0.104 Uiso 1 1 calc R . . . .
C010 C 0.72147(17) 0.9254(3) 0.60837(13) 0.0893(9) Uani 1 1 d . . . . .
H010 H 0.6833 0.9886 0.5991 0.107 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 C00A 1.3354(19) . ?
O001 C00F 1.4859(19) . ?
O002 C009 1.213(2) . ?
N003 H003 0.8600 . ?
N003 C008 1.4543(18) . ?
N003 C00A 1.363(2) . ?
N004 C009 1.3830(19) . ?
N004 C00C 1.394(2) . ?
N004 C00N 1.480(3) . ?
O005 C00C 1.218(2) . ?
O006 C00A 1.208(2) . ?
C007 C00B 1.386(2) . ?
C007 C00C 1.474(3) . ?
C007 C00M 1.399(3) . ?
C008 C009 1.536(2) . ?
C008 C00B 1.512(2) . ?
C008 C00I 1.553(2) . ?
C00B C00H 1.391(3) . ?
C00D C00E 1.469(2) . ?
C00D C00K 1.388(3) . ?
C00D C00L 1.385(3) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.312(2) . ?
C00F C00P 1.516(3) . ?
C00F C00Q 1.512(3) . ?
C00F C00T 1.515(2) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.496(2) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.383(3) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00J C00N 1.511(3) . ?
C00J C00O 1.390(3) . ?
C00J C00X 1.383(3) . ?
C00K H00K 0.9300 . ?
C00K C00W 1.382(3) . ?
C00L H00L 0.9300 . ?
C00L C00Z 1.389(4) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.377(4) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.384(4) . ?
C00P H00F 0.9600 . ?
C00P H00I 0.9600 . ?
C00P H00J 0.9600 . ?
C00Q H00N 0.9600 . ?
C00Q H00P 0.9600 . ?
C00Q H00Q 0.9600 . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.365(4) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.370(4) . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00U H00W 0.9300 . ?
C00V H00X 0.9300 . ?
C00V C00W 1.377(4) . ?
C00V C00Z 1.364(4) . ?
C00W H00Y 0.9300 . ?
C00X H00Z 0.9300 . ?
C00X C010 1.379(5) . ?
C00Y H00 0.9300 . ?
C00Y C010 1.371(5) . ?
C00Z H0AA 0.9300 . ?
C010 H010 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A O001 C00F 119.43(12) . . ?
C008 N003 H003 121.5 . . ?
C00A N003 H003 121.5 . . ?
C00A N003 C008 116.94(12) . . ?
C009 N004 C00C 124.36(16) . . ?
C009 N004 C00N 118.48(16) . . ?
C00C N004 C00N 117.09(14) . . ?
C00B C007 C00C 121.28(16) . . ?
C00B C007 C00M 120.09(19) . . ?
C00M C007 C00C 118.59(17) . . ?
N003 C008 C009 108.61(12) . . ?
N003 C008 C00B 110.81(14) . . ?
N003 C008 C00I 107.91(11) . . ?
C009 C008 C00I 105.77(14) . . ?
C00B C008 C009 114.65(12) . . ?
C00B C008 C00I 108.77(12) . . ?
O002 C009 N004 121.09(16) . . ?
O002 C009 C008 119.54(13) . . ?
N004 C009 C008 119.20(14) . . ?
O001 C00A N003 111.10(13) . . ?
O006 C00A O001 126.84(16) . . ?
O006 C00A N003 122.06(15) . . ?
C007 C00B C008 120.98(16) . . ?
C007 C00B C00H 118.74(17) . . ?
C00H C00B C008 120.22(14) . . ?
N004 C00C C007 118.42(14) . . ?
O005 C00C N004 119.45(19) . . ?
O005 C00C C007 122.14(19) . . ?
C00K C00D C00E 122.70(18) . . ?
C00L C00D C00E 120.00(19) . . ?
C00L C00D C00K 117.3(2) . . ?
C00D C00E H00E 117.0 . . ?
C00G C00E C00D 125.98(17) . . ?
C00G C00E H00E 117.0 . . ?
O001 C00F C00P 110.43(15) . . ?
O001 C00F C00Q 109.35(15) . . ?
O001 C00F C00T 102.17(14) . . ?
C00Q C00F C00P 113.25(17) . . ?
C00Q C00F C00T 111.05(17) . . ?
C00T C00F C00P 110.04(17) . . ?
C00E C00G H00G 117.7 . . ?
C00E C00G C00I 124.67(16) . . ?
C00I C00G H00G 117.7 . . ?
C00B C00H H00H 119.7 . . ?
C00U C00H C00B 120.52(19) . . ?
C00U C00H H00H 119.7 . . ?
C008 C00I H00A 108.9 . . ?
C008 C00I H00B 108.9 . . ?
C00G C00I C008 113.32(12) . . ?
C00G C00I H00A 108.9 . . ?
C00G C00I H00B 108.9 . . ?
H00A C00I H00B 107.7 . . ?
C00O C00J C00N 120.4(2) . . ?
C00X C00J C00N 121.3(2) . . ?
C00X C00J C00O 118.3(2) . . ?
C00D C00K H00K 119.3 . . ?
C00W C00K C00D 121.4(2) . . ?
C00W C00K H00K 119.3 . . ?
C00D C00L H00L 119.3 . . ?
C00D C00L C00Z 121.3(3) . . ?
C00Z C00L H00L 119.3 . . ?
C007 C00M H00M 119.8 . . ?
C00S C00M C007 120.34(19) . . ?
C00S C00M H00M 119.8 . . ?
N004 C00N C00J 112.04(15) . . ?
N004 C00N H00C 109.2 . . ?
N004 C00N H00D 109.2 . . ?
C00J C00N H00C 109.2 . . ?
C00J C00N H00D 109.2 . . ?
H00C C00N H00D 107.9 . . ?
C00J C00O H00O 119.5 . . ?
C00R C00O C00J 120.9(2) . . ?
C00R C00O H00O 119.5 . . ?
C00F C00P H00F 109.5 . . ?
C00F C00P H00I 109.5 . . ?
C00F C00P H00J 109.5 . . ?
H00F C00P H00I 109.5 . . ?
H00F C00P H00J 109.5 . . ?
H00I C00P H00J 109.5 . . ?
C00F C00Q H00N 109.5 . . ?
C00F C00Q H00P 109.5 . . ?
C00F C00Q H00Q 109.5 . . ?
H00N C00Q H00P 109.5 . . ?
H00N C00Q H00Q 109.5 . . ?
H00P C00Q H00Q 109.5 . . ?
C00O C00R H00R 120.2 . . ?
C00Y C00R C00O 119.5(3) . . ?
C00Y C00R H00R 120.2 . . ?
C00M C00S H00S 120.2 . . ?
C00U C00S C00M 119.6(2) . . ?
C00U C00S H00S 120.2 . . ?
C00F C00T H00T 109.5 . . ?
C00F C00T H00U 109.5 . . ?
C00F C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00H C00U H00W 119.6 . . ?
C00S C00U C00H 120.7(2) . . ?
C00S C00U H00W 119.6 . . ?
C00W C00V H00X 120.2 . . ?
C00Z C00V H00X 120.2 . . ?
C00Z C00V C00W 119.7(2) . . ?
C00K C00W H00Y 120.0 . . ?
C00V C00W C00K 120.1(3) . . ?
C00V C00W H00Y 120.0 . . ?
C00J C00X H00Z 119.7 . . ?
C010 C00X C00J 120.7(2) . . ?
C010 C00X H00Z 119.7 . . ?
C00R C00Y H00 119.7 . . ?
C00R C00Y C010 120.6(3) . . ?
C010 C00Y H00 119.7 . . ?
C00L C00Z H0AA 119.9 . . ?
C00V C00Z C00L 120.2(3) . . ?
C00V C00Z H0AA 119.9 . . ?
C00X C010 H010 120.0 . . ?
C00Y C010 C00X 120.1(3) . . ?
C00Y C010 H010 120.0 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-09-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.438
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# 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_7j
_database_code_depnum_ccdc_archive 'CCDC 2057383'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_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         'C30 H29 F N2 O4'
_chemical_formula_sum            'C30 H29 F N2 O4'
_chemical_formula_weight         500.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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                   10.1910(8)
_cell_length_b                   10.8141(7)
_cell_length_c                   12.7446(8)
_cell_angle_alpha                102.470(6)
_cell_angle_beta                 92.057(6)
_cell_angle_gamma                102.338(6)
_cell_volume                     1334.77(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    295.2(6)
_cell_measurement_theta_max      71.0550
_cell_measurement_theta_min      4.9190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13682
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         85.687
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.2(6)
_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 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00   3.00   1.00    1.85    --  -34.98 -19.00-180.00  110
  2  ω    -33.00  53.00   1.00    1.85    --   34.98 -57.00 120.00   86
  3  ω     16.00 103.00   1.00    1.85    --   34.98  57.00 -90.00   87
  4  ω    -36.00  57.00   1.00    1.85    --   34.98 -38.00 150.00   93
  5  ω      6.00 104.00   1.00    1.85    --   34.98  77.00 -30.00   98
  6  ω    -36.00  57.00   1.00    1.85    --   34.98 -38.00   0.00   93
  7  ω     23.00  90.00   1.00    1.85    --   34.98-125.00 150.00   67
  8  ω      1.00  75.00   1.00    1.85    --   34.98 -99.00   0.00   74
  9  ω     23.00  90.00   1.00    1.85    --   34.98-125.00-120.00   67
 10  ω     37.00 127.00   1.00    7.41    --  106.90 -45.00 -90.00   90
 11  ω     87.00 175.00   1.00    7.41    --  106.90  61.00 150.00   88
 12  ω     57.00 151.00   1.00    7.41    --  106.90 178.00  30.00   94
 13  ω     36.00 113.00   1.00    7.41    --  106.90-111.00  30.00   77
 14  ω     37.00 127.00   1.00    7.41    --  106.90 -45.00   0.00   90
 15  ω     38.00 136.00   1.00    7.41    --  106.90 -77.00  30.00   98
 16  ω     35.00 133.00   1.00    7.41    --  106.90 -30.00   0.00   98
 17  ω     39.00 127.00   1.00    7.41    --  106.90 -61.00 150.00   88
 18  ω     57.00 151.00   1.00    7.41    --  106.90 178.00  60.00   94
 19  ω     87.00 177.00   1.00    7.41    --  106.90  45.00-180.00   90
 20  ω     36.00 113.00   1.00    7.41    --  106.90-111.00 -60.00   77
 21  ω     36.00 113.00   1.00    7.41    --  106.90-111.00-180.00   77
 22  ω     37.00 110.00   1.00    7.41    --  106.90 -94.00-180.00   73
 23  ω     35.00 152.00   1.00    7.41    --  106.90 -15.00 120.00  117
 24  ω   -106.00 -13.00   1.00    1.85    --  -34.98 -38.00  90.00   93
 25  ω    -33.00  53.00   1.00    1.85    --   34.98 -57.00 -90.00   86
 26  ω      6.00 104.00   1.00    1.85    --   34.98  77.00 150.00   98
 27  ω      6.00 104.00   1.00    1.85    --   34.98  77.00-180.00   98
 28  ω      6.00 104.00   1.00    1.85    --   34.98  77.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0115409000
_diffrn_orient_matrix_UB_12      -0.0822363000
_diffrn_orient_matrix_UB_13      0.0854467000
_diffrn_orient_matrix_UB_21      -0.1192691000
_diffrn_orient_matrix_UB_22      0.0563410000
_diffrn_orient_matrix_UB_23      0.0433649000
_diffrn_orient_matrix_UB_31      -0.0988194000
_diffrn_orient_matrix_UB_32      -0.1118288000
_diffrn_orient_matrix_UB_33      -0.0791140000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3466
_reflns_number_total             5224
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.206
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.051
_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)+(0.1038P)²+0.1226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.2071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00R(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), C00E(H00E), C00F(H00F), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C010(H010), C011(H011)
2.c Idealised Me refined as rotating group:
 C00W(H00G,H00H,H00I), C00Y(H00J,H00O,H00R), C00Z(H00W,H00Y,H)
;
_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 0.84928(16) 1.00196(16) 0.76229(12) 0.0632(4) Uani 1 1 d . . . . .
O002 O 1.00144(18) 1.10604(16) 0.90414(13) 0.0732(5) Uani 1 1 d . . . . .
F003 F 0.28012(19) -0.00668(16) 0.68124(16) 0.1046(6) Uani 1 1 d . . . . .
O004 O 0.63645(19) 0.8658(2) 0.90968(14) 0.0799(5) Uani 1 1 d . . . . .
N005 N 0.90538(19) 0.89213(18) 0.87767(14) 0.0599(5) Uani 1 1 d . . . . .
H005 H 0.9536 0.8846 0.9317 0.072 Uiso 1 1 calc R . . . .
N006 N 0.57549(19) 0.76665(19) 0.73585(15) 0.0612(5) Uani 1 1 d . . . . .
O007 O 0.5163(2) 0.6722(3) 0.56007(16) 0.1008(7) Uani 1 1 d . . . . .
C008 C 0.9252(2) 1.0090(2) 0.85223(16) 0.0570(5) Uani 1 1 d . . . . .
C009 C 0.5324(2) 0.3471(2) 0.81797(18) 0.0601(5) Uani 1 1 d . . . . .
C00A C 0.6672(2) 0.8086(2) 0.82545(17) 0.0579(5) Uani 1 1 d . . . . .
C00B C 0.8072(2) 0.7787(2) 0.81885(16) 0.0547(5) Uani 1 1 d . . . . .
C00C C 0.8425(2) 0.7336(2) 0.70471(17) 0.0576(5) Uani 1 1 d . . . . .
C00D C 0.7430(2) 0.6931(2) 0.61990(17) 0.0617(6) Uani 1 1 d . . . . .
C00E C 0.6221(2) 0.4729(2) 0.86938(18) 0.0619(6) Uani 1 1 d . . . . .
H00E H 0.6106 0.5076 0.9409 0.074 Uiso 1 1 calc R . . . .
C00F C 0.7168(2) 0.5414(2) 0.82467(18) 0.0616(6) Uani 1 1 d . . . . .
H00F H 0.7283 0.5082 0.7528 0.074 Uiso 1 1 calc R . . . .
C00G C 0.8078(2) 0.6685(2) 0.87969(18) 0.0622(6) Uani 1 1 d . . . . .
H00A H 0.8991 0.6566 0.8870 0.075 Uiso 1 1 calc R . . . .
H00B H 0.7804 0.6953 0.9517 0.075 Uiso 1 1 calc R . . . .
C00H C 0.6040(3) 0.7073(2) 0.63374(18) 0.0663(6) Uani 1 1 d . . . . .
C00I C 0.3493(2) 0.7099(3) 0.8043(2) 0.0687(6) Uani 1 1 d . . . . .
C00J C 0.8752(3) 1.1022(2) 0.69956(18) 0.0638(6) Uani 1 1 d . . . . .
C00K C 0.9730(3) 0.7241(3) 0.6850(2) 0.0739(7) Uani 1 1 d . . . . .
H00K H 1.0406 0.7510 0.7414 0.089 Uiso 1 1 calc R . . . .
C00L C 0.5082(3) 0.3041(3) 0.7066(2) 0.0699(6) Uani 1 1 d . . . . .
H00L H 0.5491 0.3563 0.6623 0.084 Uiso 1 1 calc R . . . .
C00M C 0.4675(3) 0.2684(3) 0.8814(2) 0.0686(6) Uani 1 1 d . . . . .
H00M H 0.4815 0.2961 0.9561 0.082 Uiso 1 1 calc R . . . .
C00N C 0.4243(3) 0.1848(3) 0.6609(2) 0.0781(7) Uani 1 1 d . . . . .
H00N H 0.4097 0.1557 0.5863 0.094 Uiso 1 1 calc R . . . .
C00O C 0.3632(3) 0.1104(3) 0.7267(2) 0.0753(7) Uani 1 1 d . . . . .
C00P C 0.7744(3) 0.6413(3) 0.5163(2) 0.0798(8) Uani 1 1 d . . . . .
H00P H 0.7075 0.6134 0.4594 0.096 Uiso 1 1 calc R . . . .
C00Q C 0.3824(3) 0.1495(3) 0.8360(2) 0.0768(7) Uani 1 1 d . . . . .
H00Q H 0.3390 0.0972 0.8793 0.092 Uiso 1 1 calc R . . . .
C00R C 0.4435(3) 0.7993(3) 0.7494(2) 0.0776(7) Uani 1 1 d . . . . .
H00C H 0.4013 0.7957 0.6790 0.093 Uiso 1 1 calc R . . . .
H00D H 0.4569 0.8879 0.7915 0.093 Uiso 1 1 calc R . . . .
C00S C 0.3266(3) 0.5771(3) 0.7705(3) 0.0857(8) Uani 1 1 d . . . . .
H00S H 0.3723 0.5412 0.7141 0.103 Uiso 1 1 calc R . . . .
C00T C 0.2826(3) 0.7607(4) 0.8884(3) 0.0895(9) Uani 1 1 d . . . . .
H00T H 0.2985 0.8504 0.9138 0.107 Uiso 1 1 calc R . . . .
C00U C 1.0030(4) 0.6750(3) 0.5820(3) 0.0893(9) Uani 1 1 d . . . . .
H00U H 1.0915 0.6712 0.5691 0.107 Uiso 1 1 calc R . . . .
C00V C 0.9044(4) 0.6316(3) 0.4985(2) 0.0925(9) Uani 1 1 d . . . . .
H00V H 0.9252 0.5957 0.4297 0.111 Uiso 1 1 calc R . . . .
C00W C 0.7718(4) 1.0452(3) 0.6038(2) 0.0995(11) Uani 1 1 d . . . . .
H00G H 0.7832 0.9607 0.5687 0.149 Uiso 1 1 calc GR . . . .
H00H H 0.7836 1.1010 0.5540 0.149 Uiso 1 1 calc GR . . . .
H00I H 0.6829 1.0377 0.6279 0.149 Uiso 1 1 calc GR . . . .
C00X C 0.1689(3) 0.5481(5) 0.9002(3) 0.1050(12) Uani 1 1 d . . . . .
H00X H 0.1069 0.4941 0.9318 0.126 Uiso 1 1 calc R . . . .
C00Y C 0.8555(4) 1.2299(3) 0.7612(3) 0.0960(10) Uani 1 1 d . . . . .
H00J H 0.7698 1.2174 0.7911 0.144 Uiso 1 1 calc GR . . . .
H00O H 0.8578 1.2881 0.7137 0.144 Uiso 1 1 calc GR . . . .
H00R H 0.9260 1.2663 0.8184 0.144 Uiso 1 1 calc GR . . . .
C00Z C 1.0169(3) 1.1118(4) 0.6645(3) 0.0999(10) Uani 1 1 d . . . . .
H00W H 1.0809 1.1474 0.7265 0.150 Uiso 1 1 calc GR . . . .
H00Y H 1.0318 1.1673 0.6146 0.150 Uiso 1 1 calc GR . . . .
H H 1.0277 1.0268 0.6303 0.150 Uiso 1 1 calc GR . . . .
C010 C 0.1917(3) 0.6801(5) 0.9357(3) 0.1039(12) Uani 1 1 d . . . . .
H010 H 0.1457 0.7157 0.9920 0.125 Uiso 1 1 calc R . . . .
C011 C 0.2373(3) 0.4959(4) 0.8185(3) 0.1031(11) Uani 1 1 d . . . . .
H011 H 0.2239 0.4061 0.7952 0.124 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 C008 1.338(2) . ?
O001 C00J 1.467(3) . ?
O002 C008 1.208(3) . ?
F003 C00O 1.358(3) . ?
O004 C00A 1.206(3) . ?
N005 H005 0.8600 . ?
N005 C008 1.347(3) . ?
N005 C00B 1.447(3) . ?
N006 C00A 1.379(3) . ?
N006 C00H 1.391(3) . ?
N006 C00R 1.469(3) . ?
O007 C00H 1.210(3) . ?
C009 C00E 1.468(3) . ?
C009 C00L 1.390(3) . ?
C009 C00M 1.383(3) . ?
C00A C00B 1.530(3) . ?
C00B C00C 1.513(3) . ?
C00B C00G 1.556(3) . ?
C00C C00D 1.384(3) . ?
C00C C00K 1.384(4) . ?
C00D C00H 1.471(4) . ?
C00D C00P 1.395(3) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.312(3) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.494(3) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00I C00R 1.514(4) . ?
C00I C00S 1.373(4) . ?
C00I C00T 1.367(4) . ?
C00J C00W 1.512(3) . ?
C00J C00Y 1.492(4) . ?
C00J C00Z 1.515(4) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.376(4) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.379(4) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.381(4) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.361(4) . ?
C00O C00Q 1.360(4) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.374(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00C 0.9700 . ?
C00R H00D 0.9700 . ?
C00S H00S 0.9300 . ?
C00S C011 1.380(4) . ?
C00T H00T 0.9300 . ?
C00T C010 1.380(5) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.368(5) . ?
C00V H00V 0.9300 . ?
C00W H00G 0.9600 . ?
C00W H00H 0.9600 . ?
C00W H00I 0.9600 . ?
C00X H00X 0.9300 . ?
C00X C010 1.366(6) . ?
C00X C011 1.363(5) . ?
C00Y H00J 0.9600 . ?
C00Y H00O 0.9600 . ?
C00Y H00R 0.9600 . ?
C00Z H00W 0.9600 . ?
C00Z H00Y 0.9600 . ?
C00Z H 0.9600 . ?
C010 H010 0.9300 . ?
C011 H011 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
C008 O001 C00J 122.59(17) . . ?
C008 N005 H005 118.3 . . ?
C008 N005 C00B 123.42(17) . . ?
C00B N005 H005 118.3 . . ?
C00A N006 C00H 124.5(2) . . ?
C00A N006 C00R 116.2(2) . . ?
C00H N006 C00R 119.0(2) . . ?
O001 C008 N005 110.75(18) . . ?
O002 C008 O001 125.2(2) . . ?
O002 C008 N005 124.05(19) . . ?
C00L C009 C00E 122.3(2) . . ?
C00M C009 C00E 119.6(2) . . ?
C00M C009 C00L 118.1(2) . . ?
O004 C00A N006 120.3(2) . . ?
O004 C00A C00B 119.8(2) . . ?
N006 C00A C00B 119.8(2) . . ?
N005 C00B C00A 108.48(19) . . ?
N005 C00B C00C 111.78(18) . . ?
N005 C00B C00G 107.10(16) . . ?
C00A C00B C00G 106.73(18) . . ?
C00C C00B C00A 113.73(17) . . ?
C00C C00B C00G 108.70(19) . . ?
C00D C00C C00B 120.4(2) . . ?
C00D C00C C00K 119.2(2) . . ?
C00K C00C C00B 120.3(2) . . ?
C00C C00D C00H 122.1(2) . . ?
C00C C00D C00P 120.0(3) . . ?
C00P C00D C00H 117.8(2) . . ?
C009 C00E H00E 116.7 . . ?
C00F C00E C009 126.6(2) . . ?
C00F C00E H00E 116.7 . . ?
C00E C00F H00F 117.3 . . ?
C00E C00F C00G 125.4(2) . . ?
C00G C00F H00F 117.3 . . ?
C00B C00G H00A 108.9 . . ?
C00B C00G H00B 108.9 . . ?
C00F C00G C00B 113.55(17) . . ?
C00F C00G H00A 108.9 . . ?
C00F C00G H00B 108.9 . . ?
H00A C00G H00B 107.7 . . ?
N006 C00H C00D 117.47(19) . . ?
O007 C00H N006 119.9(3) . . ?
O007 C00H C00D 122.6(3) . . ?
C00S C00I C00R 121.4(3) . . ?
C00T C00I C00R 120.1(3) . . ?
C00T C00I C00S 118.5(3) . . ?
O001 C00J C00W 102.2(2) . . ?
O001 C00J C00Y 112.2(2) . . ?
O001 C00J C00Z 107.8(2) . . ?
C00W C00J C00Z 110.8(3) . . ?
C00Y C00J C00W 111.4(3) . . ?
C00Y C00J C00Z 112.0(3) . . ?
C00C C00K H00K 119.9 . . ?
C00U C00K C00C 120.1(3) . . ?
C00U C00K H00K 119.9 . . ?
C009 C00L H00L 119.6 . . ?
C00N C00L C009 120.8(2) . . ?
C00N C00L H00L 119.6 . . ?
C009 C00M H00M 119.4 . . ?
C00Q C00M C009 121.2(2) . . ?
C00Q C00M H00M 119.4 . . ?
C00L C00N H00N 120.5 . . ?
C00O C00N C00L 119.0(2) . . ?
C00O C00N H00N 120.5 . . ?
F003 C00O C00N 118.7(3) . . ?
F003 C00O C00Q 119.1(3) . . ?
C00Q C00O C00N 122.2(2) . . ?
C00D C00P H00P 120.0 . . ?
C00V C00P C00D 120.0(3) . . ?
C00V C00P H00P 120.0 . . ?
C00M C00Q H00Q 120.7 . . ?
C00O C00Q C00M 118.6(3) . . ?
C00O C00Q H00Q 120.7 . . ?
N006 C00R C00I 113.5(2) . . ?
N006 C00R H00C 108.9 . . ?
N006 C00R H00D 108.9 . . ?
C00I C00R H00C 108.9 . . ?
C00I C00R H00D 108.9 . . ?
H00C C00R H00D 107.7 . . ?
C00I C00S H00S 119.4 . . ?
C00I C00S C011 121.3(3) . . ?
C011 C00S H00S 119.4 . . ?
C00I C00T H00T 119.7 . . ?
C00I C00T C010 120.5(3) . . ?
C010 C00T H00T 119.7 . . ?
C00K C00U H00U 119.6 . . ?
C00V C00U C00K 120.9(3) . . ?
C00V C00U H00U 119.6 . . ?
C00P C00V H00V 120.1 . . ?
C00U C00V C00P 119.8(3) . . ?
C00U C00V H00V 120.1 . . ?
C00J C00W H00G 109.5 . . ?
C00J C00W H00H 109.5 . . ?
C00J C00W H00I 109.5 . . ?
H00G C00W H00H 109.5 . . ?
H00G C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
C010 C00X H00X 120.1 . . ?
C011 C00X H00X 120.1 . . ?
C011 C00X C010 119.9(3) . . ?
C00J C00Y H00J 109.5 . . ?
C00J C00Y H00O 109.5 . . ?
C00J C00Y H00R 109.5 . . ?
H00J C00Y H00O 109.5 . . ?
H00J C00Y H00R 109.5 . . ?
H00O C00Y H00R 109.5 . . ?
C00J C00Z H00W 109.5 . . ?
C00J C00Z H00Y 109.5 . . ?
C00J C00Z H 109.5 . . ?
H00W C00Z H00Y 109.5 . . ?
H00W C00Z H 109.5 . . ?
H00Y C00Z H 109.5 . . ?
C00T C010 H010 119.8 . . ?
C00X C010 C00T 120.3(3) . . ?
C00X C010 H010 119.8 . . ?
C00S C011 H011 120.2 . . ?
C00X C011 C00S 119.5(4) . . ?
C00X C011 H011 120.2 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-08-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.545
_oxdiff_exptl_absorpt_empirical_full_min 0.635
