# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2174555'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 N2 O3'
_chemical_formula_sum            'C26 H18 N2 O3'
_chemical_formula_weight         406.42
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.34570(7)
_cell_length_b                   12.49324(16)
_cell_length_c                   29.7405(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.4861(11)
_cell_angle_gamma                90
_cell_volume                     2353.41(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    296.0(9)
_cell_measurement_theta_max      71.0010
_cell_measurement_theta_min      3.8020
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31599
_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    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.413
_diffrn_reflns_theta_min         3.839
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.0(9)
_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 0.991
_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    1.86    --  -34.98 -38.00  90.00   93
  2  ω    -53.00  33.00   1.00    1.86    --  -34.98  57.00 120.00   86
  3  ω    -53.00  33.00   1.00    1.86    --  -34.98  57.00 -30.00   86
  4  ω    -33.00  53.00   1.00    1.86    --   34.98 -57.00-150.00   86
  5  ω     23.00  90.00   1.00    1.86    --   34.98-125.00   0.00   67
  6  ω    -33.00  53.00   1.00    1.86    --   34.98 -57.00 -60.00   86
  7  ω    -33.00  53.00   1.00    1.86    --   34.98 -57.00  90.00   86
  8  ω     16.00 103.00   1.00    1.86    --   34.98  57.00 -60.00   87
  9  ω     16.00 103.00   1.00    1.86    --   34.98  57.00  90.00   87
 10  ω    -33.00  53.00   1.00    1.86    --   34.98 -57.00  30.00   86
 11  ω     23.00  90.00   1.00    1.86    --   34.98-125.00-180.00   67
 12  ω     37.00 127.00   1.00    7.44    --  106.90 -45.00 -60.00   90
 13  ω     39.00 127.00   1.00    7.44    --  106.90 -61.00-180.00   88
 14  ω     87.00 175.00   1.00    7.44    --  106.90  61.00-120.00   88
 15  ω     37.00 110.00   1.00    7.44    --  106.90 -94.00 -60.00   73
 16  ω     37.00 110.00   1.00    7.44    --  106.90 -94.00  30.00   73
 17  ω     38.00 136.00   1.00    7.44    --  106.90 -77.00 -60.00   98
 18  ω     38.00 136.00   1.00    7.44    --  106.90 -77.00  60.00   98
 19  ω     37.00 127.00   1.00    7.44    --  106.90 -45.00  30.00   90
 20  ω     35.00 133.00   1.00    7.44    --  106.90 -30.00  60.00   98
 21  ω     36.00 113.00   1.00    7.44    --  106.90-111.00 -60.00   77
 22  ω     35.00 133.00   1.00    7.44    --  106.90 -30.00 120.00   98
 23  ω     57.00 151.00   1.00    7.44    --  106.90 178.00   0.00   94
 24  ω     35.00 152.00   1.00    7.44    --  106.90 -15.00-150.00  117
 25  ω     37.00 110.00   1.00    7.44    --  106.90 -94.00 150.00   73
 26  ω     16.00 103.00   1.00    1.86    --   34.98  57.00-150.00   87
 27  ω      6.00 104.00   1.00    1.86    --   34.98  77.00 150.00   98
 28  ω      6.00 102.00   1.00    1.86    --   34.98  77.00  30.00   96
 29  ω     16.00 103.00   1.00    1.86    --   34.98  57.00   0.00   87
;
_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      0.0394235000
_diffrn_orient_matrix_UB_12      0.0751410000
_diffrn_orient_matrix_UB_13      0.0407295000
_diffrn_orient_matrix_UB_21      -0.0373529000
_diffrn_orient_matrix_UB_22      0.0977461000
_diffrn_orient_matrix_UB_23      -0.0310490000
_diffrn_orient_matrix_UB_31      -0.2370255000
_diffrn_orient_matrix_UB_32      -0.0028816000
_diffrn_orient_matrix_UB_33      0.0084253000
_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         0.891
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                8175
_reflns_number_total             9006
_reflns_odcompleteness_completeness 99.95
_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 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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 3405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9006
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+0.0257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00C,H00D), C00Q(H00E,H00F), C00Z(H00A,H00B), C01A(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00P(H00P), C00V(H00V), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C017(H017), C018(H018), C019(H019), C01B(H01F),
 C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.8285(4) 0.7553(3) 0.45653(9) 0.0936(10) Uani 1 1 d . . . . .
N002 N 0.3338(4) 0.9494(2) 0.49367(11) 0.0676(7) Uani 1 1 d . . . . .
C003 C 0.7078(4) 0.8279(2) 0.56383(9) 0.0503(6) Uani 1 1 d . . . . .
O004 O -0.3496(4) 0.2392(3) -0.04739(9) 0.0900(9) Uani 1 1 d . . . . .
N005 N 0.1656(4) 0.0472(2) -0.00866(11) 0.0689(7) Uani 1 1 d . . . . .
N006 N 0.3064(7) 0.4436(3) 0.71792(12) 0.0912(11) Uani 1 1 d . . . . .
C007 C 0.6277(4) 0.7320(2) 0.53616(9) 0.0495(6) Uani 1 1 d . . . . .
H007 H 0.7501 0.6885 0.5292 0.059 Uiso 1 1 calc R U . . .
C008 C 0.4054(4) 0.8661(2) 0.49246(9) 0.0516(6) Uani 1 1 d . . . . .
C009 C 0.0566(4) 0.3348(2) 0.05566(9) 0.0498(6) Uani 1 1 d . . . . .
C00A C 0.2095(4) 0.3640(2) 0.02988(10) 0.0517(6) Uani 1 1 d . . . . .
O00B O 0.4361(8) 0.4368(4) 0.74954(11) 0.1205(13) Uani 1 1 d . . . . .
C00C C -0.0004(4) 0.2385(2) -0.01298(9) 0.0480(6) Uani 1 1 d . . . . .
C00D C 0.0844(5) 0.3863(2) 0.09931(11) 0.0572(7) Uani 1 1 d . . . . .
C00E C -0.0935(5) 0.2458(3) -0.10060(10) 0.0573(6) Uani 1 1 d . . . . .
C00F C 0.0932(4) 0.1302(2) -0.01062(9) 0.0503(6) Uani 1 1 d . . . . .
C00G C 0.3637(5) 0.4381(3) 0.05408(11) 0.0607(7) Uani 1 1 d . . . . .
H00C H 0.3676 0.5073 0.0394 0.073 Uiso 1 1 calc R U . . .
H00D H 0.5048 0.4079 0.0565 0.073 Uiso 1 1 calc R U . . .
C00H C 0.2266(6) 0.4945(3) 0.63912(13) 0.0694(8) Uani 1 1 d . . . . .
H00H H 0.1004 0.4566 0.6392 0.083 Uiso 1 1 calc R U . . .
C00I C -0.1079(4) 0.2640(2) 0.03269(9) 0.0491(6) Uani 1 1 d . . . . .
H00I H -0.2338 0.3075 0.0254 0.059 Uiso 1 1 calc R U . . .
C00J C 0.2708(5) 0.4459(2) 0.09950(11) 0.0593(7) Uani 1 1 d . . . . .
O00K O 0.1304(8) 0.4060(4) 0.71796(12) 0.1319(16) Uani 1 1 d . . . . .
C00L C -0.2988(7) 0.0002(3) 0.11379(14) 0.0774(10) Uani 1 1 d . . . . .
H00L H -0.3412 -0.0552 0.1321 0.093 Uiso 1 1 calc R U . . .
C00M C 0.4975(4) 0.7581(2) 0.49007(9) 0.0488(6) Uani 1 1 d . . . . .
O00N O 0.4783(8) 0.5887(4) 0.21754(12) 0.1260(15) Uani 1 1 d . . . . .
N00O N 0.3066(9) 0.5442(4) 0.21666(14) 0.1080(14) Uani 1 1 d . . . . .
C00P C 0.9045(5) 0.8712(3) 0.55749(12) 0.0631(7) Uani 1 1 d . . . . .
H00P H 0.9871 0.8423 0.5358 0.076 Uiso 1 1 calc R U . . .
C00Q C 0.1788(4) 0.3243(2) -0.01706(10) 0.0540(6) Uani 1 1 d . . . . .
H00E H 0.3068 0.2921 -0.0271 0.065 Uiso 1 1 calc R U . . .
H00F H 0.1340 0.3814 -0.0376 0.065 Uiso 1 1 calc R U . . .
C00R C 0.5446(5) 0.7520(3) 0.40286(10) 0.0567(6) Uani 1 1 d . . . . .
C00S C 0.4752(4) 0.6611(2) 0.55879(10) 0.0511(6) Uani 1 1 d . . . . .
C00T C 0.4696(5) 0.6091(2) 0.60234(11) 0.0565(6) Uani 1 1 d . . . . .
C00V C 0.6078(6) 0.6098(3) 0.64040(12) 0.0690(8) Uani 1 1 d . . . . .
H00V H 0.7337 0.6480 0.6406 0.083 Uiso 1 1 calc R U . . .
C00W C 0.3088(4) 0.6325(2) 0.53227(10) 0.0522(6) Uani 1 1 d . . . . .
C00X C 0.2834(5) 0.5488(2) 0.60149(11) 0.0593(7) Uani 1 1 d . . . . .
C00Y C 0.6679(7) 0.7101(3) 0.37015(13) 0.0715(9) Uani 1 1 d . . . . .
H00Y H 0.8049 0.6875 0.3780 0.086 Uiso 1 1 calc R U . . .
C00Z C 0.3162(4) 0.6729(2) 0.48559(10) 0.0542(6) Uani 1 1 d . . . . .
H00A H 0.1831 0.7054 0.4753 0.065 Uiso 1 1 calc R U . . .
H00B H 0.3499 0.6160 0.4650 0.065 Uiso 1 1 calc R U . . .
C010 C 0.8598(6) 0.9988(3) 0.61591(14) 0.0780(10) Uani 1 1 d . . . . .
H010 H 0.9120 1.0551 0.6338 0.094 Uiso 1 1 calc R U . . .
C011 C -0.3741(5) 0.1263(3) 0.05459(12) 0.0630(7) Uani 1 1 d . . . . .
H011 H -0.4691 0.1541 0.0326 0.076 Uiso 1 1 calc R U . . .
C012 C 0.1034(5) 0.2117(3) -0.11266(11) 0.0670(8) Uani 1 1 d . . . . .
H012 H 0.1993 0.1827 -0.0911 0.080 Uiso 1 1 calc R U . . .
C013 C 0.6412(4) 0.7564(3) 0.44960(11) 0.0580(7) Uani 1 1 d . . . . .
C014 C -0.1659(4) 0.2402(3) -0.05401(11) 0.0576(7) Uani 1 1 d . . . . .
C015 C -0.1730(4) 0.1693(2) 0.06027(9) 0.0508(6) Uani 1 1 d . . . . .
C016 C 0.3661(7) 0.4988(3) 0.67698(12) 0.0730(9) Uani 1 1 d . . . . .
C017 C -0.0971(6) 0.0412(3) 0.11906(13) 0.0735(9) Uani 1 1 d . . . . .
H017 H -0.0021 0.0120 0.1408 0.088 Uiso 1 1 calc R U . . .
C018 C 0.0386(8) 0.4389(4) 0.17500(13) 0.0842(11) Uani 1 1 d . . . . .
H018 H -0.0393 0.4395 0.2005 0.101 Uiso 1 1 calc R U . . .
C019 C 0.3420(6) 0.7866(3) 0.39036(12) 0.0671(8) Uani 1 1 d . . . . .
H019 H 0.2566 0.8141 0.4119 0.081 Uiso 1 1 calc R U . . .
C01A C 0.1677(5) 0.5572(3) 0.55569(12) 0.0634(8) Uani 1 1 d . . . . .
H01A H 0.1575 0.4883 0.5407 0.076 Uiso 1 1 calc R U . . .
H01B H 0.0273 0.5868 0.5578 0.076 Uiso 1 1 calc R U . . .
C01B C 0.3459(7) 0.4983(3) 0.13773(13) 0.0727(9) Uani 1 1 d . . . . .
H01F H 0.4722 0.5362 0.1386 0.087 Uiso 1 1 calc R U . . .
C01C C 0.6654(6) 0.9576(3) 0.62207(14) 0.0735(9) Uani 1 1 d . . . . .
H01C H 0.5834 0.9870 0.6438 0.088 Uiso 1 1 calc R U . . .
C01D C 0.3867(8) 0.7382(4) 0.31430(13) 0.0858(11) Uani 1 1 d . . . . .
H01D H 0.3335 0.7338 0.2845 0.103 Uiso 1 1 calc R U . . .
C01E C 0.5879(5) 0.8720(3) 0.59624(11) 0.0624(7) Uani 1 1 d . . . . .
H01E H 0.4549 0.8443 0.6008 0.075 Uiso 1 1 calc R U . . .
O01F O 0.1973(10) 0.5407(5) 0.24942(13) 0.157(2) Uani 1 1 d . . . . .
C01G C -0.0353(6) 0.3839(3) 0.13685(12) 0.0722(9) Uani 1 1 d . . . . .
H01G H -0.1619 0.3463 0.1364 0.087 Uiso 1 1 calc R U . . .
C01H C 0.2258(8) 0.4924(3) 0.17505(13) 0.0803(10) Uani 1 1 d . . . . .
C01I C 0.1561(7) 0.2211(4) -0.15684(13) 0.0820(11) Uani 1 1 d . . . . .
H01I H 0.2880 0.1982 -0.1649 0.098 Uiso 1 1 calc R U . . .
C01J C 0.5882(9) 0.7017(4) 0.32611(14) 0.0907(13) Uani 1 1 d . . . . .
H01J H 0.6697 0.6716 0.3044 0.109 Uiso 1 1 calc R U . . .
C01K C 0.5549(7) 0.5526(3) 0.67797(13) 0.0775(10) Uani 1 1 d . . . . .
H01K H 0.6463 0.5508 0.7036 0.093 Uiso 1 1 calc R U . . .
C01L C 0.9791(6) 0.9566(3) 0.58303(15) 0.0767(10) Uani 1 1 d . . . . .
H01L H 1.1104 0.9858 0.5781 0.092 Uiso 1 1 calc R U . . .
C01M C -0.0339(5) 0.1245(3) 0.09277(12) 0.0615(7) Uani 1 1 d . . . . .
H01M H 0.1029 0.1510 0.0968 0.074 Uiso 1 1 calc R U . . .
C01N C -0.1787(9) 0.2976(4) -0.17691(14) 0.0933(14) Uani 1 1 d . . . . .
H01N H -0.2732 0.3272 -0.1986 0.112 Uiso 1 1 calc R U . . .
C01O C -0.2345(6) 0.2878(3) -0.13314(13) 0.0730(9) Uani 1 1 d . . . . .
H01O H -0.3678 0.3095 -0.1254 0.088 Uiso 1 1 calc R U . . .
C01P C 0.0174(8) 0.2636(4) -0.18871(14) 0.0916(13) Uani 1 1 d . . . . .
H01P H 0.0547 0.2697 -0.2184 0.110 Uiso 1 1 calc R U . . .
C01Q C 0.2670(7) 0.7803(4) 0.34592(14) 0.0805(10) Uani 1 1 d . . . . .
H01Q H 0.1322 0.8053 0.3376 0.097 Uiso 1 1 calc R U . . .
C1 C -0.4353(6) 0.0427(3) 0.08112(15) 0.0781(10) Uani 1 1 d . . . . .
H1 H -0.5709 0.0149 0.0768 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C013 1.194(4) . ?
N002 C008 1.137(4) . ?
C003 C007 1.523(4) . ?
C003 C00P 1.383(4) . ?
C003 C01E 1.378(4) . ?
O004 C014 1.194(4) . ?
N005 C00F 1.135(4) . ?
N006 O00B 1.215(5) . ?
N006 O00K 1.212(6) . ?
N006 C016 1.468(5) . ?
C007 H007 0.9800 . ?
C007 C00M 1.591(4) . ?
C007 C00S 1.501(4) . ?
C008 C00M 1.474(4) . ?
C009 C00A 1.324(4) . ?
C009 C00D 1.450(4) . ?
C009 C00I 1.501(4) . ?
C00A C00G 1.499(4) . ?
C00A C00Q 1.483(4) . ?
C00C C00F 1.478(4) . ?
C00C C00I 1.589(4) . ?
C00C C00Q 1.572(4) . ?
C00C C014 1.561(4) . ?
C00D C00J 1.398(5) . ?
C00D C01G 1.388(5) . ?
C00E C012 1.388(5) . ?
C00E C014 1.488(5) . ?
C00E C01O 1.381(5) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00G C00J 1.509(4) . ?
C00H H00H 0.9300 . ?
C00H C00X 1.375(5) . ?
C00H C016 1.391(5) . ?
C00I H00I 0.9800 . ?
C00I C015 1.511(4) . ?
C00J C01B 1.372(5) . ?
C00L H00L 0.9300 . ?
C00L C017 1.378(6) . ?
C00L C1 1.369(6) . ?
C00M C00Z 1.567(4) . ?
C00M C013 1.554(4) . ?
O00N N00O 1.222(6) . ?
N00O O01F 1.231(6) . ?
N00O C01H 1.462(5) . ?
C00P H00P 0.9300 . ?
C00P C01L 1.377(5) . ?
C00Q H00E 0.9700 . ?
C00Q H00F 0.9700 . ?
C00R C00Y 1.388(5) . ?
C00R C013 1.486(4) . ?
C00R C019 1.386(5) . ?
C00S C00T 1.451(4) . ?
C00S C00W 1.328(4) . ?
C00T C00V 1.389(4) . ?
C00T C00X 1.401(4) . ?
C00V H00V 0.9300 . ?
C00V C01K 1.384(5) . ?
C00W C00Z 1.481(4) . ?
C00W C01A 1.499(4) . ?
C00X C01A 1.511(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C01J 1.379(6) . ?
C00Z H00A 0.9700 . ?
C00Z H00B 0.9700 . ?
C010 H010 0.9300 . ?
C010 C01C 1.359(6) . ?
C010 C01L 1.377(6) . ?
C011 H011 0.9300 . ?
C011 C015 1.385(4) . ?
C011 C1 1.379(5) . ?
C012 H012 0.9300 . ?
C012 C01I 1.380(5) . ?
C015 C01M 1.387(4) . ?
C016 C01K 1.373(6) . ?
C017 H017 0.9300 . ?
C017 C01M 1.377(5) . ?
C018 H018 0.9300 . ?
C018 C01G 1.384(5) . ?
C018 C01H 1.363(6) . ?
C019 H019 0.9300 . ?
C019 C01Q 1.379(5) . ?
C01A H01A 0.9700 . ?
C01A H01B 0.9700 . ?
C01B H01F 0.9300 . ?
C01B C01H 1.386(6) . ?
C01C H01C 0.9300 . ?
C01C C01E 1.389(5) . ?
C01D H01D 0.9300 . ?
C01D C01J 1.383(7) . ?
C01D C01Q 1.351(7) . ?
C01E H01E 0.9300 . ?
C01G H01G 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01P 1.362(7) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01O 1.375(7) . ?
C01N C01P 1.380(7) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C1 H1 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
C00P C003 C007 120.5(3) . . ?
C01E C003 C007 120.8(3) . . ?
C01E C003 C00P 118.7(3) . . ?
O00B N006 C016 118.5(4) . . ?
O00K N006 O00B 123.6(4) . . ?
O00K N006 C016 117.9(4) . . ?
C003 C007 H007 107.9 . . ?
C003 C007 C00M 116.3(2) . . ?
C00M C007 H007 107.9 . . ?
C00S C007 C003 115.1(2) . . ?
C00S C007 H007 107.9 . . ?
C00S C007 C00M 101.1(2) . . ?
N002 C008 C00M 179.1(3) . . ?
C00A C009 C00D 110.1(3) . . ?
C00A C009 C00I 114.4(2) . . ?
C00D C009 C00I 135.4(3) . . ?
C009 C00A C00G 111.8(3) . . ?
C009 C00A C00Q 113.2(3) . . ?
C00Q C00A C00G 134.7(3) . . ?
C00F C00C C00I 109.6(2) . . ?
C00F C00C C00Q 109.7(2) . . ?
C00F C00C C014 107.4(2) . . ?
C00Q C00C C00I 106.2(2) . . ?
C014 C00C C00I 111.2(2) . . ?
C014 C00C C00Q 112.7(2) . . ?
C00J C00D C009 107.3(3) . . ?
C01G C00D C009 131.9(3) . . ?
C01G C00D C00J 120.8(3) . . ?
C012 C00E C014 124.1(3) . . ?
C01O C00E C012 119.4(3) . . ?
C01O C00E C014 116.5(3) . . ?
N005 C00F C00C 179.7(3) . . ?
C00A C00G H00C 111.6 . . ?
C00A C00G H00D 111.6 . . ?
C00A C00G C00J 101.0(2) . . ?
H00C C00G H00D 109.4 . . ?
C00J C00G H00C 111.6 . . ?
C00J C00G H00D 111.6 . . ?
C00X C00H H00H 121.5 . . ?
C00X C00H C016 117.0(3) . . ?
C016 C00H H00H 121.5 . . ?
C009 C00I C00C 100.6(2) . . ?
C009 C00I H00I 108.0 . . ?
C009 C00I C015 114.8(2) . . ?
C00C C00I H00I 108.0 . . ?
C015 C00I C00C 116.9(2) . . ?
C015 C00I H00I 108.0 . . ?
C00D C00J C00G 109.8(3) . . ?
C01B C00J C00D 120.6(3) . . ?
C01B C00J C00G 129.6(3) . . ?
C017 C00L H00L 120.7 . . ?
C1 C00L H00L 120.7 . . ?
C1 C00L C017 118.7(3) . . ?
C008 C00M C007 109.4(2) . . ?
C008 C00M C00Z 109.6(2) . . ?
C008 C00M C013 107.7(2) . . ?
C00Z C00M C007 105.9(2) . . ?
C013 C00M C007 111.5(2) . . ?
C013 C00M C00Z 112.8(2) . . ?
O00N N00O O01F 123.0(4) . . ?
O00N N00O C01H 119.1(4) . . ?
O01F N00O C01H 117.9(5) . . ?
C003 C00P H00P 119.7 . . ?
C01L C00P C003 120.7(3) . . ?
C01L C00P H00P 119.7 . . ?
C00A C00Q C00C 102.1(2) . . ?
C00A C00Q H00E 111.4 . . ?
C00A C00Q H00F 111.4 . . ?
C00C C00Q H00E 111.4 . . ?
C00C C00Q H00F 111.4 . . ?
H00E C00Q H00F 109.2 . . ?
C00Y C00R C013 116.9(3) . . ?
C019 C00R C00Y 118.9(3) . . ?
C019 C00R C013 124.2(3) . . ?
C00T C00S C007 135.7(2) . . ?
C00W C00S C007 113.8(3) . . ?
C00W C00S C00T 110.4(3) . . ?
C00V C00T C00S 132.6(3) . . ?
C00V C00T C00X 120.5(3) . . ?
C00X C00T C00S 106.9(3) . . ?
C00T C00V H00V 120.6 . . ?
C01K C00V C00T 118.9(3) . . ?
C01K C00V H00V 120.6 . . ?
C00S C00W C00Z 113.3(3) . . ?
C00S C00W C01A 111.6(3) . . ?
C00Z C00W C01A 134.7(2) . . ?
C00H C00X C00T 120.9(3) . . ?
C00H C00X C01A 129.1(3) . . ?
C00T C00X C01A 110.0(3) . . ?
C00R C00Y H00Y 119.8 . . ?
C01J C00Y C00R 120.3(4) . . ?
C01J C00Y H00Y 119.8 . . ?
C00M C00Z H00A 111.3 . . ?
C00M C00Z H00B 111.3 . . ?
C00W C00Z C00M 102.5(2) . . ?
C00W C00Z H00A 111.3 . . ?
C00W C00Z H00B 111.3 . . ?
H00A C00Z H00B 109.2 . . ?
C01C C010 H010 120.2 . . ?
C01C C010 C01L 119.5(3) . . ?
C01L C010 H010 120.2 . . ?
C015 C011 H011 119.5 . . ?
C1 C011 H011 119.5 . . ?
C1 C011 C015 120.9(3) . . ?
C00E C012 H012 120.2 . . ?
C01I C012 C00E 119.6(3) . . ?
C01I C012 H012 120.2 . . ?
O001 C013 C00M 119.4(3) . . ?
O001 C013 C00R 120.7(3) . . ?
C00R C013 C00M 119.8(2) . . ?
O004 C014 C00C 119.2(3) . . ?
O004 C014 C00E 121.0(3) . . ?
C00E C014 C00C 119.8(2) . . ?
C011 C015 C00I 121.2(3) . . ?
C011 C015 C01M 118.1(3) . . ?
C01M C015 C00I 120.7(2) . . ?
C00H C016 N006 118.0(4) . . ?
C01K C016 N006 118.8(4) . . ?
C01K C016 C00H 123.2(3) . . ?
C00L C017 H017 119.4 . . ?
C01M C017 C00L 121.1(3) . . ?
C01M C017 H017 119.4 . . ?
C01G C018 H018 120.1 . . ?
C01H C018 H018 120.1 . . ?
C01H C018 C01G 119.7(4) . . ?
C00R C019 H019 120.0 . . ?
C01Q C019 C00R 120.0(4) . . ?
C01Q C019 H019 120.0 . . ?
C00W C01A C00X 101.0(2) . . ?
C00W C01A H01A 111.6 . . ?
C00W C01A H01B 111.6 . . ?
C00X C01A H01A 111.6 . . ?
C00X C01A H01B 111.6 . . ?
H01A C01A H01B 109.4 . . ?
C00J C01B H01F 121.4 . . ?
C00J C01B C01H 117.3(3) . . ?
C01H C01B H01F 121.4 . . ?
C010 C01C H01C 119.7 . . ?
C010 C01C C01E 120.7(3) . . ?
C01E C01C H01C 119.7 . . ?
C01J C01D H01D 119.9 . . ?
C01Q C01D H01D 119.9 . . ?
C01Q C01D C01J 120.1(4) . . ?
C003 C01E C01C 120.2(3) . . ?
C003 C01E H01E 119.9 . . ?
C01C C01E H01E 119.9 . . ?
C00D C01G H01G 120.8 . . ?
C018 C01G C00D 118.3(4) . . ?
C018 C01G H01G 120.8 . . ?
C018 C01H N00O 118.6(4) . . ?
C018 C01H C01B 123.2(3) . . ?
C01B C01H N00O 118.2(4) . . ?
C012 C01I H01I 119.6 . . ?
C01P C01I C012 120.8(4) . . ?
C01P C01I H01I 119.6 . . ?
C00Y C01J C01D 119.8(4) . . ?
C00Y C01J H01J 120.1 . . ?
C01D C01J H01J 120.1 . . ?
C00V C01K H01K 120.3 . . ?
C016 C01K C00V 119.3(3) . . ?
C016 C01K H01K 120.3 . . ?
C00P C01L C010 120.2(3) . . ?
C00P C01L H01L 119.9 . . ?
C010 C01L H01L 119.9 . . ?
C015 C01M H01M 119.8 . . ?
C017 C01M C015 120.4(3) . . ?
C017 C01M H01M 119.8 . . ?
C01O C01N H01N 120.0 . . ?
C01O C01N C01P 120.1(4) . . ?
C01P C01N H01N 120.0 . . ?
C00E C01O H01O 119.9 . . ?
C01N C01O C00E 120.3(4) . . ?
C01N C01O H01O 119.9 . . ?
C01I C01P C01N 119.8(4) . . ?
C01I C01P H01P 120.1 . . ?
C01N C01P H01P 120.1 . . ?
C019 C01Q H01Q 119.5 . . ?
C01D C01Q C019 120.9(4) . . ?
C01D C01Q H01Q 119.5 . . ?
C00L C1 C011 120.8(3) . . ?
C00L C1 H1 119.6 . . ?
C011 C1 H1 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C003 C007 C00M C008 -23.8(3) . . . . ?
C003 C007 C00M C00Z -141.8(2) . . . . ?
C003 C007 C00M C013 95.2(3) . . . . ?
C003 C007 C00S C00T -49.7(4) . . . . ?
C003 C007 C00S C00W 135.3(3) . . . . ?
C003 C00P C01L C010 1.2(6) . . . . ?
N006 C016 C01K C00V -176.5(4) . . . . ?
C007 C003 C00P C01L -178.8(3) . . . . ?
C007 C003 C01E C01C 178.3(3) . . . . ?
C007 C00M C00Z C00W 18.0(3) . . . . ?
C007 C00M C013 O001 -12.8(5) . . . . ?
C007 C00M C013 C00R 165.0(3) . . . . ?
C007 C00S C00T C00V 2.3(6) . . . . ?
C007 C00S C00T C00X -177.1(3) . . . . ?
C007 C00S C00W C00Z 2.7(4) . . . . ?
C007 C00S C00W C01A 177.0(3) . . . . ?
C008 C00M C00Z C00W -100.0(3) . . . . ?
C008 C00M C013 O001 107.3(4) . . . . ?
C008 C00M C013 C00R -75.0(3) . . . . ?
C009 C00A C00G C00J 0.4(3) . . . . ?
C009 C00A C00Q C00C -13.6(3) . . . . ?
C009 C00D C00J C00G 2.7(4) . . . . ?
C009 C00D C00J C01B -175.7(3) . . . . ?
C009 C00D C01G C018 177.2(4) . . . . ?
C009 C00I C015 C011 150.7(3) . . . . ?
C009 C00I C015 C01M -27.9(4) . . . . ?
C00A C009 C00D C00J -2.5(3) . . . . ?
C00A C009 C00D C01G 177.9(4) . . . . ?
C00A C009 C00I C00C 9.1(3) . . . . ?
C00A C009 C00I C015 135.6(3) . . . . ?
C00A C00G C00J C00D -2.0(3) . . . . ?
C00A C00G C00J C01B 176.3(3) . . . . ?
O00B N006 C016 C00H 172.1(4) . . . . ?
O00B N006 C016 C01K -8.5(6) . . . . ?
C00C C00I C015 C011 -91.8(3) . . . . ?
C00C C00I C015 C01M 89.7(3) . . . . ?
C00D C009 C00A C00G 1.3(3) . . . . ?
C00D C009 C00A C00Q -173.5(2) . . . . ?
C00D C009 C00I C00C -175.8(3) . . . . ?
C00D C009 C00I C015 -49.3(4) . . . . ?
C00D C00J C01B C01H -2.2(5) . . . . ?
C00E C012 C01I C01P 0.1(7) . . . . ?
C00F C00C C00I C009 101.8(2) . . . . ?
C00F C00C C00I C015 -23.2(3) . . . . ?
C00F C00C C00Q C00A -100.1(3) . . . . ?
C00F C00C C014 O004 106.0(4) . . . . ?
C00F C00C C014 C00E -75.5(3) . . . . ?
C00G C00A C00Q C00C 173.3(3) . . . . ?
C00G C00J C01B C01H 179.7(4) . . . . ?
C00H C00X C01A C00W 176.6(4) . . . . ?
C00H C016 C01K C00V 2.8(6) . . . . ?
C00I C009 C00A C00G 177.6(2) . . . . ?
C00I C009 C00A C00Q 2.9(4) . . . . ?
C00I C009 C00D C00J -177.8(3) . . . . ?
C00I C009 C00D C01G 2.7(6) . . . . ?
C00I C00C C00Q C00A 18.3(3) . . . . ?
C00I C00C C014 O004 -13.9(5) . . . . ?
C00I C00C C014 C00E 164.6(3) . . . . ?
C00I C015 C01M C017 177.3(3) . . . . ?
C00J C00D C01G C018 -2.3(6) . . . . ?
C00J C01B C01H N00O 177.7(4) . . . . ?
C00J C01B C01H C018 -1.0(7) . . . . ?
O00K N006 C016 C00H -6.9(6) . . . . ?
O00K N006 C016 C01K 172.5(5) . . . . ?
C00L C017 C01M C015 0.1(6) . . . . ?
C00M C007 C00S C00T -175.9(3) . . . . ?
C00M C007 C00S C00W 9.1(3) . . . . ?
O00N N00O C01H C018 177.2(5) . . . . ?
O00N N00O C01H C01B -1.6(8) . . . . ?
C00P C003 C007 C00M -90.2(3) . . . . ?
C00P C003 C007 C00S 151.8(3) . . . . ?
C00P C003 C01E C01C -0.5(5) . . . . ?
C00Q C00A C00G C00J 173.6(3) . . . . ?
C00Q C00C C00I C009 -16.6(3) . . . . ?
C00Q C00C C00I C015 -141.7(2) . . . . ?
C00Q C00C C014 O004 -133.1(4) . . . . ?
C00Q C00C C014 C00E 45.5(4) . . . . ?
C00R C00Y C01J C01D 1.9(6) . . . . ?
C00R C019 C01Q C01D 1.6(6) . . . . ?
C00S C007 C00M C008 101.6(2) . . . . ?
C00S C007 C00M C00Z -16.4(3) . . . . ?
C00S C007 C00M C013 -139.4(2) . . . . ?
C00S C00T C00V C01K 178.5(4) . . . . ?
C00S C00T C00X C00H -176.3(3) . . . . ?
C00S C00T C00X C01A 2.4(4) . . . . ?
C00S C00W C00Z C00M -13.4(3) . . . . ?
C00S C00W C01A C00X 0.7(3) . . . . ?
C00T C00S C00W C00Z -173.6(3) . . . . ?
C00T C00S C00W C01A 0.7(4) . . . . ?
C00T C00V C01K C016 -1.3(6) . . . . ?
C00T C00X C01A C00W -2.0(3) . . . . ?
C00V C00T C00X C00H 4.2(5) . . . . ?
C00V C00T C00X C01A -177.1(3) . . . . ?
C00W C00S C00T C00V 177.5(4) . . . . ?
C00W C00S C00T C00X -2.0(3) . . . . ?
C00X C00H C016 N006 178.5(4) . . . . ?
C00X C00H C016 C01K -0.9(6) . . . . ?
C00X C00T C00V C01K -2.1(5) . . . . ?
C00Y C00R C013 O001 21.9(5) . . . . ?
C00Y C00R C013 C00M -155.8(3) . . . . ?
C00Y C00R C019 C01Q -0.8(6) . . . . ?
C00Z C00M C013 O001 -131.8(4) . . . . ?
C00Z C00M C013 C00R 46.0(4) . . . . ?
C00Z C00W C01A C00X 173.3(3) . . . . ?
C010 C01C C01E C003 -0.2(6) . . . . ?
C011 C015 C01M C017 -1.3(5) . . . . ?
C012 C00E C014 O004 -157.1(4) . . . . ?
C012 C00E C014 C00C 24.4(5) . . . . ?
C012 C00E C01O C01N -1.2(6) . . . . ?
C012 C01I C01P C01N -0.1(8) . . . . ?
C013 C00M C00Z C00W 140.2(2) . . . . ?
C013 C00R C00Y C01J 178.9(4) . . . . ?
C013 C00R C019 C01Q 179.3(4) . . . . ?
C014 C00C C00I C009 -139.6(2) . . . . ?
C014 C00C C00I C015 95.4(3) . . . . ?
C014 C00C C00Q C00A 140.3(2) . . . . ?
C014 C00E C012 C01I -179.5(4) . . . . ?
C014 C00E C01O C01N 178.8(4) . . . . ?
C015 C011 C1 C00L 0.0(6) . . . . ?
C016 C00H C00X C00T -2.6(5) . . . . ?
C016 C00H C00X C01A 178.9(3) . . . . ?
C017 C00L C1 C011 -1.3(7) . . . . ?
C019 C00R C00Y C01J -0.9(6) . . . . ?
C019 C00R C013 O001 -158.3(4) . . . . ?
C019 C00R C013 C00M 24.0(5) . . . . ?
C01A C00W C00Z C00M 174.2(3) . . . . ?
C01C C010 C01L C00P -1.9(7) . . . . ?
C01E C003 C007 C00M 91.0(3) . . . . ?
C01E C003 C007 C00S -26.9(4) . . . . ?
C01E C003 C00P C01L 0.0(5) . . . . ?
O01F N00O C01H C018 -2.8(8) . . . . ?
O01F N00O C01H C01B 178.5(5) . . . . ?
C01G C00D C00J C00G -177.7(3) . . . . ?
C01G C00D C00J C01B 3.9(5) . . . . ?
C01G C018 C01H N00O -176.2(4) . . . . ?
C01G C018 C01H C01B 2.5(7) . . . . ?
C01H C018 C01G C00D -0.8(7) . . . . ?
C01J C01D C01Q C019 -0.7(7) . . . . ?
C01L C010 C01C C01E 1.4(6) . . . . ?
C01O C00E C012 C01I 0.6(6) . . . . ?
C01O C00E C014 O004 22.8(5) . . . . ?
C01O C00E C014 C00C -155.7(3) . . . . ?
C01O C01N C01P C01I -0.5(8) . . . . ?
C01P C01N C01O C00E 1.2(7) . . . . ?
C01Q C01D C01J C00Y -1.1(7) . . . . ?
C1 C00L C017 C01M 1.2(6) . . . . ?
C1 C011 C015 C00I -177.3(3) . . . . ?
C1 C011 C015 C01M 1.3(5) . . . . ?

_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 3.126
_oxdiff_exptl_absorpt_empirical_full_min 0.682
