# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_lym-yc-p9-shang
_database_code_depnum_ccdc_archive 'CCDC 2039075'
loop_
_audit_author_name
_audit_author_address
'Hai-Bin Song'
;Nankai University
China
;
_audit_update_record             
;
2020-10-17 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 N O4'
_chemical_formula_sum            'C37 H29 N O4'
_chemical_formula_weight         551.61
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.77140(10)
_cell_length_b                   11.31850(10)
_cell_length_c                   13.33430(10)
_cell_angle_alpha                66.4290(10)
_cell_angle_beta                 80.6470(10)
_cell_angle_gamma                75.0790(10)
_cell_volume                     1436.53(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39112
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      73.8640
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54918
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.234
_diffrn_reflns_theta_min         3.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  30.00   0.50    0.50    --    0.00 -57.00   0.00  238
  2  ω    -13.00 113.00   0.50    0.50    --   24.00  81.00 -47.76  252
  3  ω     15.00 141.00   0.50    0.54    --   52.00  82.00   3.65  252
  4  ω     16.00 141.00   0.50    0.54    --   52.00  78.00 130.57  250
  5  ω     27.00 153.00   0.50    0.54    --   64.00  82.00-112.45  252
  6  ω     27.00 153.00   0.50    0.54    --   64.00  82.00-177.79  252
  7  ω     27.00 153.00   0.50    0.54    --   64.00  82.00-112.45  252
  8  ω     31.00 157.00   0.50    0.54    --   68.00  82.00 -70.74  252
  9  ω     31.00 157.00   0.50    0.54    --   68.00  82.00  39.48  252
 10  ω     35.00 161.00   0.50    0.54    --   72.00  82.00 107.48  252
 11  ω     44.00 169.00   0.50    0.54    --   80.00  80.00-143.89  250
 12  ω     43.00 169.00   0.50    0.54    --   80.00  81.00 -33.68  252
 13  ω     43.00 169.00   0.50    0.54    --   80.00  82.00 135.55  252
 14  ω     47.00 173.00   0.50    0.54    --   84.00  82.00  58.47  252
 15  ω     47.00 173.00   0.50    0.54    --   84.00  81.00 -57.75  252
 16  ω     51.00 177.00   0.50    0.54    --   88.00  82.00 161.73  252
 17  ω     52.00 177.00   0.50    0.54    --   88.00  80.00  22.82  250
 18  ω     51.00 177.00   0.50    0.54    --   88.00  81.00   8.51  252
 19  ω      6.00 126.00   0.50    0.54    --   95.80 -61.00 150.00  240
 20  ω     63.00 185.00   0.50    0.54    --   95.80  39.00 113.26  244
 21  ω     65.00 185.00   0.50    0.54    --   95.80  45.00 -90.00  240
 22  ω      6.00 133.00   0.50    0.54    --   95.80 -82.00  60.00  254
 23  ω      6.00 133.00   0.50    0.54    --   95.80 -82.00-120.00  254
 24  ω     58.00 185.00   0.50    0.54    --   95.80  82.00 -30.00  254
 25  ω     65.00 185.00   0.50    0.54    --   95.80  61.00 120.00  240
 26  ω     60.00 185.00   0.50    0.54    --   95.80  77.00-120.00  250
 27  ω     65.00 185.00   0.50    0.54    --   95.80  61.00-150.00  240
 28  ω     60.00 185.00   0.50    0.54    --   95.80  77.00 -90.00  250
 29  ω      6.00 133.00   0.50    0.54    --   95.80 -82.00 150.00  254
 30  ω     65.00 185.00   0.50    0.54    --   95.80  61.00-150.00  240
 31  ω      6.00 133.00   0.50    0.54    --   95.80 -82.00 -30.00  254
 32  ω      6.00 131.00   0.50    0.54    --   95.80 -77.00 -90.00  250
 33  ω     63.00 185.00   0.50    0.54    --   95.80  38.00-149.29  244
 34  ω    -89.00  89.00   0.50    0.50    --    0.00   0.00-150.00  356
 35  ω    -89.00  89.00   0.50    0.50    --    0.00   0.00-180.00  356
 36  ω    -65.00  54.00   0.50    0.50    --   24.00 -47.00 111.51  238
 37  ω      7.00 133.00   0.50    0.50    --   44.00  81.00-113.69  252
 38  ω      6.00  85.00   0.50    0.54    --   95.80 -61.00   0.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0643668000
_diffrn_orient_matrix_UB_12      -0.0533847000
_diffrn_orient_matrix_UB_13      0.1164802000
_diffrn_orient_matrix_UB_21      0.0813729000
_diffrn_orient_matrix_UB_22      -0.1392682000
_diffrn_orient_matrix_UB_23      0.0167635000
_diffrn_orient_matrix_UB_31      0.1060333000
_diffrn_orient_matrix_UB_32      0.0292117000
_diffrn_orient_matrix_UB_33      0.0459582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                10914
_reflns_number_total             11105
_reflns_odcompleteness_completeness 99.65
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.187
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 5192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         11105
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.1861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0658
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C54(H54A,H54B), C55(H55A,H55B), C59(H59A,H59B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C8(H8A), C11(H11), C17(H17), C19(H19), C22(H22), C23(H23),
 C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37),
  C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O8(H8)
;
_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
O1 O 0.94720(12) 0.05443(12) 0.77490(10) 0.0231(3) Uani 1 1 d . . . . .
O2 O 1.39741(12) -0.05356(12) 0.28472(11) 0.0269(3) Uani 1 1 d . . . . .
O3 O 1.28514(13) -0.29241(13) 0.57122(12) 0.0287(3) Uani 1 1 d . . . . .
H3 H 1.336685 -0.338088 0.541849 0.043 Uiso 1 1 calc GR . . . .
O4 O 0.76761(13) 0.13769(12) 0.68309(11) 0.0275(3) Uani 1 1 d . . . . .
O5 O 0.50900(13) 0.57985(12) 0.49763(11) 0.0285(3) Uani 1 1 d . . . . .
O6 O 1.43436(12) -0.18568(12) 0.18988(11) 0.0260(3) Uani 1 1 d . . . . .
O7 O 1.03678(12) 0.07680(14) 0.51128(10) 0.0299(3) Uani 1 1 d . . . . .
O8 O 0.80488(13) 0.21371(13) 0.42100(12) 0.0314(3) Uani 1 1 d . . . . .
H8 H 0.874072 0.170988 0.446802 0.047 Uiso 1 1 calc GR . . . .
N1 N 1.24399(14) -0.01560(14) 0.47731(12) 0.0194(3) Uani 1 1 d . . . . .
H1 H 1.304614 -0.020657 0.427593 0.023 Uiso 1 1 calc R . . . .
N2 N 0.65585(14) 0.39377(14) 0.50813(12) 0.0221(3) Uani 1 1 d . . . . .
H2 H 0.697760 0.319267 0.550462 0.027 Uiso 1 1 calc R . . . .
C1 C 0.57287(17) 0.47155(17) 0.55326(15) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.57390(16) 0.40900(16) 0.33903(15) 0.0207(3) Uani 1 1 d . . . . .
C3 C 1.12861(16) 0.05750(16) 0.44632(14) 0.0188(3) Uani 1 1 d . . . . .
C4 C 1.11704(16) 0.12643(16) 0.32431(14) 0.0186(3) Uani 1 1 d . . . . .
C5 C 1.12395(17) -0.08308(17) 0.29430(13) 0.0196(3) Uani 1 1 d . . . . .
C6 C 1.08985(16) 0.27827(17) 0.10020(14) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.86057(17) 0.15331(17) 0.71247(14) 0.0216(4) Uani 1 1 d . . . . .
C8 C 1.10324(16) 0.26502(17) 0.28308(14) 0.0204(3) Uani 1 1 d . . . . .
H8A H 1.103068 0.306266 0.331041 0.024 Uiso 1 1 calc R . . . .
C9 C 1.36323(17) -0.12958(17) 0.25759(14) 0.0219(4) Uani 1 1 d . . . . .
C10 C 1.11831(16) 0.06263(16) 0.25478(14) 0.0185(3) Uani 1 1 d . . . . .
C11 C 1.09021(16) 0.33916(17) 0.17445(15) 0.0212(3) Uani 1 1 d . . . . .
H11 H 1.081523 0.430109 0.148973 0.025 Uiso 1 1 calc R . . . .
C12 C 0.79519(17) 0.38806(17) 0.69436(13) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.67810(17) 0.43013(17) 0.39028(14) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.681959 0.523656 0.356722 0.026 Uiso 1 1 calc R . . . .
C14 C 0.95553(17) 0.52839(17) 0.63119(13) 0.0208(3) Uani 1 1 d . . . . .
C15 C 1.00498(18) -0.12689(17) 0.32148(13) 0.0212(3) Uani 1 1 d . . . . .
C16 C 1.10462(16) 0.13884(17) 0.13992(14) 0.0192(3) Uani 1 1 d . . . . .
C17 C 0.58194(18) 0.44616(17) 0.22542(15) 0.0240(4) Uani 1 1 d . . . . .
H17 H 0.647476 0.487420 0.183033 0.029 Uiso 1 1 calc R . . . .
C18 C 1.34428(16) -0.02101(16) 0.63516(14) 0.0201(3) Uani 1 1 d . . . . .
C19 C 1.45927(17) 0.01451(17) 0.58106(15) 0.0232(4) Uani 1 1 d . . . . .
H19 H 1.486881 0.005615 0.514143 0.028 Uiso 1 1 calc R . . . .
C20 C 1.27226(16) -0.08786(16) 0.59248(13) 0.0186(3) Uani 1 1 d . . . . .
H20 H 1.190629 -0.096870 0.636665 0.022 Uiso 1 1 calc R . . . .
C21 C 0.82638(17) 0.51289(17) 0.66771(13) 0.0204(3) Uani 1 1 d . . . . .
C22 C 1.07407(17) 0.29355(19) -0.08386(14) 0.0252(4) Uani 1 1 d . . . . .
H22 H 1.063551 0.344142 -0.157835 0.030 Uiso 1 1 calc R . . . .
C23 C 1.10470(17) 0.08025(18) 0.06375(14) 0.0228(4) Uani 1 1 d . . . . .
H23 H 1.114975 -0.010805 0.088176 0.027 Uiso 1 1 calc R . . . .
C24 C 1.04950(17) 0.41997(18) 0.61973(14) 0.0231(4) Uani 1 1 d . . . . .
H24 H 1.133060 0.430401 0.593696 0.028 Uiso 1 1 calc R . . . .
C25 C 1.01931(17) 0.30094(18) 0.64623(14) 0.0224(4) Uani 1 1 d . . . . .
H25 H 1.082288 0.230404 0.639415 0.027 Uiso 1 1 calc R . . . .
C26 C 0.64094(17) 0.30783(17) 0.85819(15) 0.0224(4) Uani 1 1 d . . . . .
C27 C 1.00651(19) -0.26161(18) 0.34454(14) 0.0237(4) Uani 1 1 d . . . . .
C28 C 0.89192(17) 0.28476(17) 0.68417(14) 0.0202(3) Uani 1 1 d . . . . .
C29 C 0.73346(18) 0.62333(17) 0.67731(14) 0.0224(4) Uani 1 1 d . . . . .
H29 H 0.649021 0.615122 0.701731 0.027 Uiso 1 1 calc R . . . .
C30 C 1.12586(19) -0.35004(17) 0.34280(14) 0.0259(4) Uani 1 1 d . . . . .
H30 H 1.127303 -0.438329 0.359226 0.031 Uiso 1 1 calc R . . . .
C31 C 1.49085(19) 0.07905(18) 0.72477(16) 0.0274(4) Uani 1 1 d . . . . .
H31 H 1.539856 0.111492 0.755085 0.033 Uiso 1 1 calc R . . . .
C32 C 1.07411(17) 0.35335(18) -0.01306(15) 0.0232(4) Uani 1 1 d . . . . .
H32 H 1.063693 0.444554 -0.039364 0.028 Uiso 1 1 calc R . . . .
C33 C 0.55857(17) 0.41463(17) 0.67652(15) 0.0217(4) Uani 1 1 d . . . . .
C34 C 1.23833(17) -0.17325(17) 0.29225(14) 0.0214(4) Uani 1 1 d . . . . .
C35 C 1.02767(17) -0.17270(17) 0.87506(15) 0.0227(4) Uani 1 1 d . . . . .
C36 C 1.53275(18) 0.06284(18) 0.62586(16) 0.0256(4) Uani 1 1 d . . . . .
H36 H 1.610055 0.084422 0.589803 0.031 Uiso 1 1 calc R . . . .
C37 C 1.30313(18) -0.00362(18) 0.73368(15) 0.0247(4) Uani 1 1 d . . . . .
H37 H 1.226268 -0.025836 0.770321 0.030 Uiso 1 1 calc R . . . .
C38 C 0.66189(17) 0.36956(16) 0.74111(14) 0.0203(3) Uani 1 1 d . . . . .
C39 C 1.23893(19) -0.30780(17) 0.31738(14) 0.0242(4) Uani 1 1 d . . . . .
H39 H 1.316545 -0.367218 0.316515 0.029 Uiso 1 1 calc R . . . .
C40 C 1.35182(17) -0.22555(17) 0.60690(15) 0.0224(4) Uani 1 1 d . . . . .
H40A H 1.433849 -0.218742 0.564812 0.027 Uiso 1 1 calc R . . . .
H40B H 1.368647 -0.275053 0.683533 0.027 Uiso 1 1 calc R . . . .
C41 C 0.8939(2) 0.75669(18) 0.61471(15) 0.0271(4) Uani 1 1 d . . . . .
H41 H 0.915080 0.837770 0.596476 0.033 Uiso 1 1 calc R . . . .
C42 C 1.08988(18) 0.15549(19) -0.04539(15) 0.0250(4) Uani 1 1 d . . . . .
H42 H 1.090285 0.115207 -0.094107 0.030 Uiso 1 1 calc R . . . .
C43 C 1.62468(18) -0.22450(18) 0.07799(15) 0.0252(4) Uani 1 1 d . . . . .
C44 C 0.74184(19) 0.25987(19) 0.92929(15) 0.0274(4) Uani 1 1 d . . . . .
H44 H 0.824432 0.271389 0.900437 0.033 Uiso 1 1 calc R . . . .
C45 C 0.88436(18) -0.04029(18) 0.32576(14) 0.0241(4) Uani 1 1 d . . . . .
H45 H 0.881529 0.048098 0.310166 0.029 Uiso 1 1 calc R . . . .
C46 C 0.43246(17) 0.40265(17) 0.72450(16) 0.0251(4) Uani 1 1 d . . . . .
H46 H 0.363396 0.436735 0.680132 0.030 Uiso 1 1 calc R . . . .
C47 C 1.75391(18) -0.28568(18) 0.09112(16) 0.0259(4) Uani 1 1 d . . . . .
H47 H 1.797368 -0.278247 0.142436 0.031 Uiso 1 1 calc R . . . .
C48 C 1.5615(2) -0.2356(2) 0.00040(16) 0.0325(4) Uani 1 1 d . . . . .
H48 H 1.475216 -0.194486 -0.009420 0.039 Uiso 1 1 calc R . . . .
C49 C 1.81829(19) -0.35783(18) 0.02788(16) 0.0286(4) Uani 1 1 d . . . . .
H49 H 1.904739 -0.398423 0.037035 0.034 Uiso 1 1 calc R . . . .
C50 C 0.98657(19) 0.65212(18) 0.60611(14) 0.0251(4) Uani 1 1 d . . . . .
H50 H 1.070847 0.662252 0.583569 0.030 Uiso 1 1 calc R . . . .
C51 C 0.51476(18) 0.29162(17) 0.90466(16) 0.0251(4) Uani 1 1 d . . . . .
C52 C 0.41176(18) 0.34158(18) 0.83511(17) 0.0273(4) Uani 1 1 d . . . . .
H52 H 0.328929 0.332656 0.865207 0.033 Uiso 1 1 calc R . . . .
C53 C 0.49389(19) 0.4224(2) 0.17523(16) 0.0290(4) Uani 1 1 d . . . . .
H53 H 0.500492 0.447414 0.099433 0.035 Uiso 1 1 calc R . . . .
C54 C 1.55592(19) -0.1460(2) 0.14641(17) 0.0308(4) Uani 1 1 d . . . . .
H54A H 1.607542 -0.163111 0.205884 0.037 Uiso 1 1 calc R . . . .
H54B H 1.540995 -0.052458 0.101868 0.037 Uiso 1 1 calc R . . . .
C55 C 0.80952(17) 0.34864(19) 0.37005(16) 0.0270(4) Uani 1 1 d . . . . .
H55A H 0.830344 0.371695 0.291906 0.032 Uiso 1 1 calc R . . . .
H55B H 0.875479 0.366516 0.400301 0.032 Uiso 1 1 calc R . . . .
C56 C 0.47428(18) 0.34969(18) 0.40053(15) 0.0251(4) Uani 1 1 d . . . . .
H56 H 0.466816 0.325687 0.476239 0.030 Uiso 1 1 calc R . . . .
C57 C 1.1096(2) -0.26876(18) 0.84126(17) 0.0296(4) Uani 1 1 d . . . . .
H57 H 1.096655 -0.275427 0.776609 0.036 Uiso 1 1 calc R . . . .
C58 C 0.76688(19) 0.74191(18) 0.65098(15) 0.0265(4) Uani 1 1 d . . . . .
H58 H 0.704693 0.813251 0.657233 0.032 Uiso 1 1 calc R . . . .
C59 C 0.9207(2) -0.07671(18) 0.80682(18) 0.0307(4) Uani 1 1 d . . . . .
H59A H 0.918213 -0.095470 0.742373 0.037 Uiso 1 1 calc R . . . .
H59B H 0.838493 -0.082111 0.848799 0.037 Uiso 1 1 calc R . . . .
C60 C 0.4957(2) 0.22508(19) 1.01963(17) 0.0314(4) Uani 1 1 d . . . . .
H60 H 0.413685 0.213384 1.050395 0.038 Uiso 1 1 calc R . . . .
C61 C 0.3855(2) 0.3258(2) 0.35011(17) 0.0314(4) Uani 1 1 d . . . . .
H61 H 0.319097 0.285687 0.392111 0.038 Uiso 1 1 calc R . . . .
C62 C 0.7738(2) -0.2188(2) 0.37528(16) 0.0312(4) Uani 1 1 d . . . . .
H62 H 0.697230 -0.248395 0.393267 0.037 Uiso 1 1 calc R . . . .
C63 C 1.7548(2) -0.3697(2) -0.04845(17) 0.0339(5) Uani 1 1 d . . . . .
H63 H 1.797888 -0.418811 -0.090188 0.041 Uiso 1 1 calc R . . . .
C64 C 0.77219(19) -0.0850(2) 0.35252(15) 0.0292(4) Uani 1 1 d . . . . .
H64 H 0.694218 -0.027066 0.355770 0.035 Uiso 1 1 calc R . . . .
C65 C 1.37560(19) 0.04652(19) 0.77779(16) 0.0294(4) Uani 1 1 d . . . . .
H65 H 1.346638 0.058393 0.843418 0.035 Uiso 1 1 calc R . . . .
C66 C 0.8882(2) -0.3041(2) 0.37075(15) 0.0284(4) Uani 1 1 d . . . . .
H66 H 0.888597 -0.391638 0.385112 0.034 Uiso 1 1 calc R . . . .
C67 C 0.7200(2) 0.1963(2) 1.04065(16) 0.0334(4) Uani 1 1 d . . . . .
H67 H 0.787640 0.165429 1.086187 0.040 Uiso 1 1 calc R . . . .
C68 C 0.5958(2) 0.1780(2) 1.08569(17) 0.0350(5) Uani 1 1 d . . . . .
H68 H 0.581816 0.133705 1.160774 0.042 Uiso 1 1 calc R . . . .
C69 C 1.0467(2) -0.1662(2) 0.97270(16) 0.0322(4) Uani 1 1 d . . . . .
H69 H 0.990968 -0.103870 0.997085 0.039 Uiso 1 1 calc R . . . .
C70 C 0.3956(2) 0.3615(2) 0.23749(17) 0.0325(4) Uani 1 1 d . . . . .
H70 H 0.336720 0.344614 0.203768 0.039 Uiso 1 1 calc R . . . .
C71 C 1.6262(2) -0.3076(2) -0.06241(17) 0.0363(5) Uani 1 1 d . . . . .
H71 H 1.583210 -0.314514 -0.114299 0.044 Uiso 1 1 calc R . . . .
C72 C 1.2107(2) -0.3548(2) 0.9037(2) 0.0453(6) Uani 1 1 d . . . . .
H72 H 1.265592 -0.418809 0.880945 0.054 Uiso 1 1 calc R . . . .
C73 C 1.1476(3) -0.2514(2) 1.0341(2) 0.0499(7) Uani 1 1 d . . . . .
H73 H 1.160405 -0.245711 1.099179 0.060 Uiso 1 1 calc R . . . .
C74 C 1.2292(3) -0.3448(2) 0.9993(3) 0.0563(8) Uani 1 1 d . . . . .
H74 H 1.297498 -0.401748 1.040762 0.068 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
O1 C7 1.336(2) . ?
O1 C59 1.462(2) . ?
O2 C9 1.209(2) . ?
O3 C40 1.412(2) . ?
O4 C7 1.209(2) . ?
O5 C1 1.237(2) . ?
O6 C9 1.337(2) . ?
O6 C54 1.449(2) . ?
O7 C3 1.240(2) . ?
O8 C55 1.412(2) . ?
N1 C3 1.328(2) . ?
N1 C20 1.463(2) . ?
N2 C1 1.334(2) . ?
N2 C13 1.452(2) . ?
C1 C33 1.504(2) . ?
C2 C13 1.517(3) . ?
C2 C17 1.395(3) . ?
C2 C56 1.385(3) . ?
C3 C4 1.507(2) . ?
C4 C8 1.415(2) . ?
C4 C10 1.381(2) . ?
C5 C10 1.505(2) . ?
C5 C15 1.432(2) . ?
C5 C34 1.387(2) . ?
C6 C11 1.415(3) . ?
C6 C16 1.423(2) . ?
C6 C32 1.419(2) . ?
C7 C28 1.496(2) . ?
C8 C11 1.362(2) . ?
C9 C34 1.492(3) . ?
C10 C16 1.436(2) . ?
C12 C21 1.428(2) . ?
C12 C28 1.387(2) . ?
C12 C38 1.501(2) . ?
C13 C55 1.526(2) . ?
C14 C21 1.428(2) . ?
C14 C24 1.419(3) . ?
C14 C50 1.420(2) . ?
C15 C27 1.426(2) . ?
C15 C45 1.420(3) . ?
C16 C23 1.418(2) . ?
C17 C53 1.379(3) . ?
C18 C19 1.397(3) . ?
C18 C20 1.513(2) . ?
C18 C37 1.391(3) . ?
C19 C36 1.386(3) . ?
C20 C40 1.525(2) . ?
C21 C29 1.422(2) . ?
C22 C32 1.364(3) . ?
C22 C42 1.409(3) . ?
C23 C42 1.372(3) . ?
C24 C25 1.361(3) . ?
C25 C28 1.415(2) . ?
C26 C38 1.439(2) . ?
C26 C44 1.412(3) . ?
C26 C51 1.424(2) . ?
C27 C30 1.415(3) . ?
C27 C66 1.419(3) . ?
C29 C58 1.373(3) . ?
C30 C39 1.365(3) . ?
C31 C36 1.391(3) . ?
C31 C65 1.385(3) . ?
C33 C38 1.381(3) . ?
C33 C46 1.420(2) . ?
C34 C39 1.421(2) . ?
C35 C57 1.390(3) . ?
C35 C59 1.497(3) . ?
C35 C69 1.383(3) . ?
C37 C65 1.386(3) . ?
C41 C50 1.369(3) . ?
C41 C58 1.404(3) . ?
C43 C47 1.391(3) . ?
C43 C48 1.388(3) . ?
C43 C54 1.503(3) . ?
C44 C67 1.377(3) . ?
C45 C64 1.369(3) . ?
C46 C52 1.364(3) . ?
C47 C49 1.388(3) . ?
C48 C71 1.384(3) . ?
C49 C63 1.380(3) . ?
C51 C52 1.415(3) . ?
C51 C60 1.419(3) . ?
C53 C70 1.385(3) . ?
C56 C61 1.388(3) . ?
C57 C72 1.388(3) . ?
C60 C68 1.364(3) . ?
C61 C70 1.384(3) . ?
C62 C64 1.416(3) . ?
C62 C66 1.365(3) . ?
C63 C71 1.388(3) . ?
C67 C68 1.406(3) . ?
C69 C73 1.379(3) . ?
C72 C74 1.373(4) . ?
C73 C74 1.374(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C59 114.69(14) . . ?
C9 O6 C54 115.60(14) . . ?
C3 N1 C20 122.74(14) . . ?
C1 N2 C13 122.50(14) . . ?
O5 C1 N2 122.38(17) . . ?
O5 C1 C33 122.72(16) . . ?
N2 C1 C33 114.84(15) . . ?
C17 C2 C13 118.42(15) . . ?
C56 C2 C13 122.82(16) . . ?
C56 C2 C17 118.71(17) . . ?
O7 C3 N1 123.67(15) . . ?
O7 C3 C4 120.52(14) . . ?
N1 C3 C4 115.65(14) . . ?
C8 C4 C3 115.41(15) . . ?
C10 C4 C3 124.03(15) . . ?
C10 C4 C8 120.56(15) . . ?
C15 C5 C10 118.17(15) . . ?
C34 C5 C10 122.21(15) . . ?
C34 C5 C15 119.14(16) . . ?
C11 C6 C16 119.40(15) . . ?
C11 C6 C32 121.43(16) . . ?
C32 C6 C16 119.18(16) . . ?
O1 C7 C28 112.07(15) . . ?
O4 C7 O1 123.64(16) . . ?
O4 C7 C28 124.29(16) . . ?
C11 C8 C4 121.23(16) . . ?
O2 C9 O6 123.51(17) . . ?
O2 C9 C34 126.08(15) . . ?
O6 C9 C34 110.41(15) . . ?
C4 C10 C5 123.18(15) . . ?
C4 C10 C16 119.17(15) . . ?
C16 C10 C5 117.51(15) . . ?
C8 C11 C6 120.23(16) . . ?
C21 C12 C38 119.05(15) . . ?
C28 C12 C21 118.78(16) . . ?
C28 C12 C38 121.97(15) . . ?
N2 C13 C2 113.28(14) . . ?
N2 C13 C55 106.78(14) . . ?
C2 C13 C55 111.13(15) . . ?
C24 C14 C21 119.14(16) . . ?
C24 C14 C50 121.56(16) . . ?
C50 C14 C21 119.30(16) . . ?
C27 C15 C5 119.39(16) . . ?
C45 C15 C5 122.21(16) . . ?
C45 C15 C27 118.40(16) . . ?
C6 C16 C10 119.41(15) . . ?
C23 C16 C6 118.27(15) . . ?
C23 C16 C10 122.32(15) . . ?
C53 C17 C2 120.79(17) . . ?
C19 C18 C20 120.52(15) . . ?
C37 C18 C19 118.61(17) . . ?
C37 C18 C20 120.66(16) . . ?
C36 C19 C18 120.81(17) . . ?
N1 C20 C18 113.65(14) . . ?
N1 C20 C40 109.15(14) . . ?
C18 C20 C40 108.76(14) . . ?
C12 C21 C14 119.44(15) . . ?
C29 C21 C12 122.39(16) . . ?
C29 C21 C14 118.17(16) . . ?
C32 C22 C42 120.27(16) . . ?
C42 C23 C16 121.17(16) . . ?
C25 C24 C14 121.06(16) . . ?
C24 C25 C28 119.86(16) . . ?
C44 C26 C38 122.35(16) . . ?
C44 C26 C51 118.36(16) . . ?
C51 C26 C38 119.28(16) . . ?
C30 C27 C15 119.27(16) . . ?
C30 C27 C66 121.65(17) . . ?
C66 C27 C15 119.06(17) . . ?
C12 C28 C7 119.26(16) . . ?
C12 C28 C25 121.68(16) . . ?
C25 C28 C7 119.05(15) . . ?
C58 C29 C21 120.81(17) . . ?
C39 C30 C27 121.03(16) . . ?
C65 C31 C36 119.52(18) . . ?
C22 C32 C6 120.90(17) . . ?
C38 C33 C1 122.84(16) . . ?
C38 C33 C46 120.78(16) . . ?
C46 C33 C1 116.30(16) . . ?
C5 C34 C9 120.61(15) . . ?
C5 C34 C39 121.00(17) . . ?
C39 C34 C9 118.31(15) . . ?
C57 C35 C59 120.77(18) . . ?
C69 C35 C57 119.09(18) . . ?
C69 C35 C59 120.14(18) . . ?
C19 C36 C31 119.98(18) . . ?
C65 C37 C18 120.63(17) . . ?
C26 C38 C12 118.24(15) . . ?
C33 C38 C12 122.46(15) . . ?
C33 C38 C26 119.24(16) . . ?
C30 C39 C34 120.15(17) . . ?
O3 C40 C20 110.19(14) . . ?
C50 C41 C58 120.20(17) . . ?
C23 C42 C22 120.21(17) . . ?
C47 C43 C54 119.87(18) . . ?
C48 C43 C47 119.18(18) . . ?
C48 C43 C54 120.94(18) . . ?
C67 C44 C26 121.11(18) . . ?
C64 C45 C15 120.95(18) . . ?
C52 C46 C33 120.54(17) . . ?
C49 C47 C43 120.23(19) . . ?
C71 C48 C43 120.30(19) . . ?
C63 C49 C47 120.42(18) . . ?
C41 C50 C14 120.75(17) . . ?
C52 C51 C26 119.26(17) . . ?
C52 C51 C60 121.66(17) . . ?
C60 C51 C26 119.08(18) . . ?
C46 C52 C51 120.82(17) . . ?
C17 C53 C70 120.11(18) . . ?
O6 C54 C43 107.77(15) . . ?
O8 C55 C13 108.45(15) . . ?
C2 C56 C61 120.56(17) . . ?
C72 C57 C35 120.2(2) . . ?
C29 C58 C41 120.75(17) . . ?
O1 C59 C35 106.55(15) . . ?
C68 C60 C51 120.99(18) . . ?
C70 C61 C56 120.13(18) . . ?
C66 C62 C64 119.81(18) . . ?
C49 C63 C71 119.42(18) . . ?
C45 C64 C62 120.59(19) . . ?
C31 C65 C37 120.43(18) . . ?
C62 C66 C27 121.18(18) . . ?
C44 C67 C68 120.22(19) . . ?
C60 C68 C67 120.20(18) . . ?
C73 C69 C35 120.4(2) . . ?
C61 C70 C53 119.68(19) . . ?
C48 C71 C63 120.4(2) . . ?
C74 C72 C57 119.7(2) . . ?
C74 C73 C69 120.1(2) . . ?
C72 C74 C73 120.4(2) . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.909
####################################################################### 
# 
# 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_p20190115a_sq
_database_code_depnum_ccdc_archive 'CCDC 2039078'
loop_
_audit_author_name
_audit_author_address
'Hai-Bin Song'
;Nankai University
China
;
_audit_update_record             
;
2020-10-17 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 N2 O2'
_chemical_formula_sum            'C36 H26 N2 O2'
_chemical_formula_weight         518.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H27NO3
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      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   12.96320(10)
_cell_length_b                   12.96320(10)
_cell_length_c                   16.2424(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2363.77(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    12431
_cell_measurement_temperature    294
_cell_measurement_theta_max      79.1950
_cell_measurement_theta_min      2.7300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21690
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         79.925
_diffrn_reflns_theta_min         3.938
_diffrn_ambient_temperature      294
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  36.00   0.50    0.50    --    5.00  29.00 -11.00   56
  2  ω    -66.00 -21.00   0.50    0.50    --  -50.90  29.00 -11.00   90
  3  ω   -163.00-138.00   0.50    1.00    -- -110.00 -29.00-172.00   50
  4  ω    -85.00 -59.00   0.50    1.00    -- -110.00  29.00 -11.00   52
  5  ω    -49.00 -24.00   0.50    0.50    --  -50.90 -42.00  60.05   50
  6  ω   -139.00 -24.00   0.50    0.50    --  -50.90 -44.00 100.54  230
  7  ω   -186.00-149.00   0.50    1.00    -- -110.00 -42.00   1.12   74
  8  ω   -130.00 -97.00   0.50    1.00    -- -110.00  72.00-180.00   66
  9  ω   -190.00-113.00   0.50    1.00    -- -110.00 -49.00  75.21  154
 10  ω   -133.00 -83.00   0.50    1.00    -- -110.00 -60.00 110.15  100
 11  ω   -103.00 -49.00   0.50    1.00    -- -110.00  72.00  90.00  108
 12  ω   -122.00 -96.00   0.50    1.00    -- -110.00 -64.00   3.21   52
 13  ω   -166.00 -84.00   0.50    1.00    -- -110.00 -50.00  35.14  164
 14  ω   -168.00-142.00   0.50    1.00    -- -110.00 -42.00 122.79   52
 15  ω   -198.00-168.00   0.50    1.00    -- -110.00 -69.00  23.16   60
 16  ω   -134.00 -83.00   0.50    1.00    -- -110.00 -69.00  23.16  102
 17  ω   -195.00-103.00   0.50    1.00    -- -110.00 -41.00 -70.08  184
 18  ω   -105.00 -33.00   0.50    1.00    -- -110.00  48.00 143.24  144
 19  ω   -180.00-154.00   0.50    1.00    -- -110.00 -64.00   3.21   52
 20  ω   -130.00 -88.00   0.50    1.00    -- -110.00 -43.00 -11.79   84
 21  ω    -95.00 -70.00   0.50    1.00    -- -110.00  72.00 120.00   50
 22  ω   -123.00 -97.00   0.50    1.00    -- -110.00 -42.00   1.12   52
 23  ω   -199.00 -90.00   0.50    1.00    -- -110.00 -51.00 -54.56  218
 24  ω    -97.00 -71.00   0.50    1.00    -- -110.00  57.00 150.00   52
 25  ω   -127.00-101.00   0.50    1.00    -- -110.00  72.00 150.00   52
 26  ω   -137.00 -74.00   0.50    1.00    -- -110.00  57.00  60.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0978241000
_diffrn_orient_matrix_UB_12      0.0344163000
_diffrn_orient_matrix_UB_13      -0.0011927000
_diffrn_orient_matrix_UB_21      0.0894600000
_diffrn_orient_matrix_UB_22      0.1227089000
_diffrn_orient_matrix_UB_23      -0.0361474000
_diffrn_orient_matrix_UB_31      -0.0355350000
_diffrn_orient_matrix_UB_32      -0.0509810000
_diffrn_orient_matrix_UB_33      -0.0876543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                5726
_reflns_number_total             6231
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.123
_refine_diff_density_min         -0.094
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 2415 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_coef       0.0095(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6231
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.112
_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)+(0.0625P)²+0.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C23-C24 = C23-C24A
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H23A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(H23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C23(H23A)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C25A(H25A),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A)
5.d Fitted hexagon refined as free rotating group:
 C24(C25,C26,C27,C28,C29), C24A(C25A,C26A,C27A,C28A,C29A)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.16324(15) 0.64829(14) 0.49581(12) 0.1039(4) Uani 1 1 d . . . . .
O2 O 0.4198(2) 0.32064(16) 0.44056(19) 0.1416(8) Uani 1 1 d . . . . .
N2 N 0.43931(14) 0.50465(13) 0.44348(12) 0.0858(4) Uani 1 1 d . . . . .
H2 H 0.412(2) 0.542(2) 0.4693(16) 0.095(7) Uiso 1 1 d . . . . .
N1 N 0.32057(15) 0.62354(13) 0.51538(12) 0.0893(4) Uani 1 1 d . . . . .
C1 C 0.14846(14) 0.37297(15) 0.44563(13) 0.0796(4) Uani 1 1 d . . . . .
C2 C 0.15568(15) 0.48105(16) 0.42862(13) 0.0813(4) Uani 1 1 d . . . . .
C3 C 0.1015(2) 0.49552(19) 0.35762(15) 0.0946(5) Uani 1 1 d . . . . .
H3 H 0.107219 0.568761 0.347165 0.114 Uiso 1 1 calc R . . . .
C4 C 0.0411(2) 0.4040(2) 0.30450(16) 0.0990(6) Uani 1 1 d . . . . .
H4 H 0.005373 0.414960 0.258253 0.119 Uiso 1 1 calc R . . . .
C5 C 0.03192(17) 0.29267(18) 0.31851(15) 0.0924(5) Uani 1 1 d . . . . .
C6 C 0.08554(15) 0.27595(15) 0.38961(14) 0.0836(4) Uani 1 1 d . . . . .
C7 C 0.0736(2) 0.16232(18) 0.40220(19) 0.1021(6) Uani 1 1 d . . . . .
H7 H 0.107410 0.149313 0.448717 0.123 Uiso 1 1 calc R . . . .
C8 C 0.0138(3) 0.0718(2) 0.3477(2) 0.1236(10) Uani 1 1 d . . . . .
H8 H 0.007602 -0.001857 0.357058 0.148 Uiso 1 1 calc R . . . .
C9 C -0.0382(3) 0.0891(2) 0.2778(2) 0.1270(10) Uani 1 1 d . . . . .
H9 H -0.079056 0.026792 0.240892 0.152 Uiso 1 1 calc R . . . .
C10 C -0.0296(2) 0.1957(2) 0.26347(19) 0.1119(7) Uani 1 1 d . . . . .
H10 H -0.064738 0.205737 0.216541 0.134 Uiso 1 1 calc R . . . .
C11 C 0.19035(15) 0.34905(14) 0.52501(13) 0.0809(4) Uani 1 1 d . . . . .
C12 C 0.29812(16) 0.35271(14) 0.53314(15) 0.0861(5) Uani 1 1 d . . . . .
C13 C 0.3283(2) 0.31979(16) 0.60885(18) 0.0986(7) Uani 1 1 d . . . . .
H13 H 0.400109 0.320390 0.613428 0.118 Uiso 1 1 calc R . . . .
C14 C 0.2547(2) 0.28776(17) 0.67405(18) 0.1066(8) Uani 1 1 d . . . . .
H14 H 0.277373 0.267990 0.723218 0.128 Uiso 1 1 calc R . . . .
C15 C 0.1441(2) 0.28346(15) 0.66959(15) 0.0962(6) Uani 1 1 d . . . . .
C16 C 0.11013(17) 0.31241(15) 0.59378(14) 0.0873(5) Uani 1 1 d . . . . .
C17 C -0.0040(2) 0.3022(2) 0.58934(18) 0.1028(6) Uani 1 1 d . . . . .
H17 H -0.028816 0.320061 0.540325 0.123 Uiso 1 1 calc R . . . .
C18 C -0.0774(2) 0.2667(3) 0.6557(2) 0.1217(8) Uani 1 1 d . . . . .
H18 H -0.152088 0.259898 0.651256 0.146 Uiso 1 1 calc R . . . .
C19 C -0.0430(3) 0.2401(2) 0.7308(2) 0.1203(9) Uani 1 1 d . . . . .
H19 H -0.094134 0.216389 0.775845 0.144 Uiso 1 1 calc R . . . .
C20 C 0.0645(3) 0.2493(2) 0.73720(17) 0.1144(8) Uani 1 1 d . . . . .
H20 H 0.087443 0.232670 0.787458 0.137 Uiso 1 1 calc R . . . .
C21 C 0.21959(17) 0.58557(16) 0.48357(13) 0.0841(4) Uani 1 1 d . . . . .
C22 C 0.2395(2) 0.7453(2) 0.55016(18) 0.1046(6) Uani 1 1 d . . . . .
H22A H 0.202100 0.736197 0.603451 0.126 Uiso 1 1 calc R . . . .
H22B H 0.257235 0.821305 0.526768 0.126 Uiso 1 1 calc R . . . .
C23 C 0.3532(2) 0.73703(17) 0.55808(16) 0.0941(5) Uani 1 1 d D . . . .
H23 H 0.371456 0.732846 0.616106 0.113 Uiso 0.48(4) 1 calc R . P A 1
H23A H 0.365568 0.727640 0.616490 0.113 Uiso 0.52(4) 1 calc R . P A 2
C24 C 0.4630(7) 0.8374(10) 0.5134(9) 0.087(3) Uani 0.48(4) 1 d D U P A 1
C25 C 0.5743(9) 0.8939(10) 0.5509(10) 0.096(2) Uani 0.48(4) 1 d G U P A 1
H25 H 0.583314 0.871967 0.603777 0.115 Uiso 0.48(4) 1 calc R . P A 1
C26 C 0.6720(7) 0.9833(9) 0.5095(13) 0.110(3) Uani 0.48(4) 1 d G U P A 1
H26 H 0.746422 1.021190 0.534672 0.132 Uiso 0.48(4) 1 calc R . P A 1
C27 C 0.6585(11) 1.0162(7) 0.4306(13) 0.120(3) Uani 0.48(4) 1 d G U P A 1
H27 H 0.723870 1.076012 0.402854 0.143 Uiso 0.48(4) 1 calc R . P A 1
C28 C 0.5472(15) 0.9596(10) 0.3930(9) 0.117(3) Uani 0.48(4) 1 d G U P A 1
H28 H 0.538210 0.981614 0.340140 0.140 Uiso 0.48(4) 1 calc R . P A 1
C29 C 0.4495(10) 0.8702(11) 0.4344(9) 0.105(3) Uani 0.48(4) 1 d G U P A 1
H29 H 0.375100 0.832389 0.409243 0.125 Uiso 0.48(4) 1 calc R . P A 1
C30 C 0.38941(16) 0.38972(16) 0.46626(16) 0.0908(5) Uani 1 1 d . . . . .
C31 C 0.54180(15) 0.57042(17) 0.39414(14) 0.0834(4) Uani 1 1 d . . . . .
C32 C 0.60732(18) 0.69230(18) 0.40716(16) 0.0917(5) Uani 1 1 d . . . . .
H32 H 0.582546 0.727027 0.446799 0.110 Uiso 1 1 calc R . . . .
C33 C 0.7089(2) 0.7627(2) 0.36195(18) 0.1029(6) Uani 1 1 d . . . . .
H33 H 0.752670 0.844246 0.371846 0.123 Uiso 1 1 calc R . . . .
C34 C 0.7456(2) 0.7132(3) 0.30270(18) 0.1086(7) Uani 1 1 d . . . . .
H34 H 0.813996 0.760663 0.272158 0.130 Uiso 1 1 calc R . . . .
C35 C 0.6807(2) 0.5934(3) 0.28884(18) 0.1152(8) Uani 1 1 d . . . . .
H35 H 0.705561 0.559840 0.248381 0.138 Uiso 1 1 calc R . . . .
C36 C 0.57827(19) 0.5203(2) 0.33388(18) 0.1018(6) Uani 1 1 d . . . . .
H36 H 0.534963 0.438879 0.323565 0.122 Uiso 1 1 calc R . . . .
C24A C 0.4632(7) 0.8396(11) 0.5256(9) 0.098(3) Uani 0.52(4) 1 d D U P A 2
C25A C 0.4685(9) 0.8844(10) 0.4471(9) 0.109(2) Uani 0.52(4) 1 d G U P A 2
H25A H 0.399724 0.854827 0.415334 0.130 Uiso 0.52(4) 1 calc R . P A 2
C26A C 0.5764(12) 0.9736(9) 0.4159(9) 0.121(3) Uani 0.52(4) 1 d G U P A 2
H26A H 0.579897 1.003601 0.363374 0.145 Uiso 0.52(4) 1 calc R . P A 2
C27A C 0.6791(8) 1.0178(7) 0.4634(12) 0.117(3) Uani 0.52(4) 1 d G U P A 2
H27A H 0.751352 1.077476 0.442547 0.140 Uiso 0.52(4) 1 calc R . P A 2
C28A C 0.6739(7) 0.9730(9) 0.5419(11) 0.108(3) Uani 0.52(4) 1 d G U P A 2
H28A H 0.742639 1.002575 0.573680 0.129 Uiso 0.52(4) 1 calc R . P A 2
C29A C 0.5660(10) 0.8838(11) 0.5731(9) 0.103(2) Uani 0.52(4) 1 d G U P A 2
H29A H 0.562467 0.853801 0.625642 0.124 Uiso 0.52(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.352(2) . ?
O1 C22 1.448(3) . ?
O2 C30 1.218(2) . ?
N2 H2 0.85(3) . ?
N2 C30 1.346(3) . ?
N2 C31 1.415(3) . ?
N1 C21 1.256(3) . ?
N1 C23 1.484(2) . ?
C1 C2 1.384(2) . ?
C1 C6 1.431(3) . ?
C1 C11 1.491(3) . ?
C2 C3 1.411(3) . ?
C2 C21 1.482(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(3) . ?
C5 C6 1.419(3) . ?
C5 C10 1.419(4) . ?
C6 C7 1.417(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.350(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(2) . ?
C11 C16 1.435(3) . ?
C12 C13 1.419(3) . ?
C12 C30 1.498(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.344(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(4) . ?
C15 C16 1.420(3) . ?
C15 C20 1.418(4) . ?
C16 C17 1.420(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.399(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.343(5) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.535(3) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 C24 1.548(7) . ?
C23 C24A 1.478(7) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C31 C32 1.386(3) . ?
C31 C36 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(4) . ?
C36 H36 0.9300 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.3900 . ?
C29A H29A 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
C21 O1 C22 105.82(16) . . ?
C30 N2 H2 113.3(17) . . ?
C30 N2 C31 127.56(16) . . ?
C31 N2 H2 118.2(17) . . ?
C21 N1 C23 107.76(15) . . ?
C2 C1 C6 118.87(17) . . ?
C2 C1 C11 122.40(17) . . ?
C6 C1 C11 118.28(15) . . ?
C1 C2 C3 120.77(18) . . ?
C1 C2 C21 121.94(17) . . ?
C3 C2 C21 117.29(15) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.79(17) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C10 122.0(2) . . ?
C10 C5 C6 118.6(2) . . ?
C5 C6 C1 119.37(16) . . ?
C7 C6 C1 122.66(19) . . ?
C7 C6 C5 117.97(19) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C1 122.91(18) . . ?
C12 C11 C16 119.36(18) . . ?
C16 C11 C1 117.58(15) . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 C30 124.45(19) . . ?
C13 C12 C30 115.61(18) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 C20 122.7(2) . . ?
C20 C15 C16 118.7(2) . . ?
C15 C16 C11 119.53(18) . . ?
C17 C16 C11 122.7(2) . . ?
C17 C16 C15 117.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 121.9(3) . . ?
C19 C20 H20 119.0 . . ?
O1 C21 C2 114.54(17) . . ?
N1 C21 O1 118.32(18) . . ?
N1 C21 C2 127.04(15) . . ?
O1 C22 H22A 110.8 . . ?
O1 C22 H22B 110.8 . . ?
O1 C22 C23 104.63(15) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
N1 C23 C22 102.87(18) . . ?
N1 C23 H23 110.6 . . ?
N1 C23 H23A 108.2 . . ?
N1 C23 C24 107.5(6) . . ?
C22 C23 H23 110.6 . . ?
C22 C23 H23A 108.2 . . ?
C22 C23 C24 114.4(5) . . ?
C24 C23 H23 110.6 . . ?
C24A C23 N1 113.2(7) . . ?
C24A C23 C22 115.8(6) . . ?
C24A C23 H23A 108.2 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 C29 120.0 . . ?
C29 C24 C23 119.1(7) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
O2 C30 N2 124.5(2) . . ?
O2 C30 C12 120.5(2) . . ?
N2 C30 C12 114.80(15) . . ?
C32 C31 N2 117.13(17) . . ?
C36 C31 N2 123.83(19) . . ?
C36 C31 C32 119.0(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(2) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.5(2) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 119.1(2) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C25A C24A C23 121.8(7) . . ?
C25A C24A C29A 120.0 . . ?
C29A C24A C23 117.9(7) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 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
O1 C22 C23 N1 -7.6(2) . . . . ?
O1 C22 C23 C24 108.6(7) . . . . ?
O1 C22 C23 C24A 116.4(7) . . . . ?
N2 C31 C32 C33 179.6(2) . . . . ?
N2 C31 C36 C35 -180.0(2) . . . . ?
N1 C23 C24 C25 -110.0(7) . . . . ?
N1 C23 C24 C29 69.6(8) . . . . ?
N1 C23 C24A C25A 68.1(9) . . . . ?
N1 C23 C24A C29A -105.9(7) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C21 O1 -138.26(19) . . . . ?
C1 C2 C21 N1 45.5(3) . . . . ?
C1 C6 C7 C8 -179.6(3) . . . . ?
C1 C11 C12 C13 -175.00(15) . . . . ?
C1 C11 C12 C30 4.9(3) . . . . ?
C1 C11 C16 C15 177.17(15) . . . . ?
C1 C11 C16 C17 -2.1(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C1 C6 C7 -179.9(2) . . . . ?
C2 C1 C11 C12 -101.2(2) . . . . ?
C2 C1 C11 C16 83.3(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C2 C21 O1 41.6(3) . . . . ?
C3 C2 C21 N1 -134.7(2) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C10 -179.3(2) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 179.4(2) . . . . ?
C4 C5 C10 C9 -179.7(3) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C1 C2 C21 -179.82(17) . . . . ?
C6 C1 C11 C12 86.6(2) . . . . ?
C6 C1 C11 C16 -88.8(2) . . . . ?
C6 C5 C10 C9 0.3(4) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C5 -0.1(5) . . . . ?
C10 C5 C6 C1 179.7(2) . . . . ?
C10 C5 C6 C7 -0.6(3) . . . . ?
C11 C1 C2 C3 -171.76(17) . . . . ?
C11 C1 C2 C21 8.0(3) . . . . ?
C11 C1 C6 C5 172.22(17) . . . . ?
C11 C1 C6 C7 -7.5(3) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C11 C12 C30 O2 -119.4(2) . . . . ?
C11 C12 C30 N2 65.7(2) . . . . ?
C11 C16 C17 C18 179.7(2) . . . . ?
C12 C11 C16 C15 1.6(2) . . . . ?
C12 C11 C16 C17 -177.65(18) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C12 C30 O2 60.5(3) . . . . ?
C13 C12 C30 N2 -114.35(18) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C14 C15 C20 179.58(19) . . . . ?
C14 C15 C16 C11 -2.2(2) . . . . ?
C14 C15 C16 C17 177.12(19) . . . . ?
C14 C15 C20 C19 -176.8(2) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
C16 C11 C12 C30 -179.76(15) . . . . ?
C16 C15 C20 C19 2.0(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -1.0(4) . . . . ?
C20 C15 C16 C11 179.01(17) . . . . ?
C20 C15 C16 C17 -1.7(3) . . . . ?
C21 O1 C22 C23 6.7(2) . . . . ?
C21 N1 C23 C22 6.0(2) . . . . ?
C21 N1 C23 C24 -115.1(5) . . . . ?
C21 N1 C23 C24A -119.7(6) . . . . ?
C21 C2 C3 C4 -179.8(2) . . . . ?
C22 O1 C21 N1 -3.2(3) . . . . ?
C22 O1 C21 C2 -179.81(18) . . . . ?
C22 C23 C24 C25 136.4(6) . . . . ?
C22 C23 C24 C29 -44.0(9) . . . . ?
C22 C23 C24A C25A -50.3(10) . . . . ?
C22 C23 C24A C29A 135.6(6) . . . . ?
C23 N1 C21 O1 -2.0(3) . . . . ?
C23 N1 C21 C2 174.0(2) . . . . ?
C23 C24 C25 C26 179.6(12) . . . . ?
C23 C24 C29 C28 -179.6(12) . . . . ?
C23 C24A C25A C26A -173.9(13) . . . . ?
C23 C24A C29A C28A 174.2(12) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C30 N2 C31 C32 -152.1(2) . . . . ?
C30 N2 C31 C36 28.8(3) . . . . ?
C30 C12 C13 C14 178.35(17) . . . . ?
C31 N2 C30 O2 -7.4(4) . . . . ?
C31 N2 C30 C12 167.21(18) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C36 C31 C32 C33 -1.3(3) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.333 0.333 0.539 432 54 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.778
####################################################################### 
# 
# 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_r20200109b
_database_code_depnum_ccdc_archive 'CCDC 2039077'
loop_
_audit_author_name
_audit_author_address
'Hai-Bin Song'
;Nankai University
China
;
_audit_update_record             
;
2020-10-17 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N2 O2'
_chemical_formula_sum            'C36 H32 N2 O2'
_chemical_formula_weight         524.63
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H32N2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3208(3)
_cell_length_b                   15.9714(5)
_cell_length_c                   19.0521(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2836.21(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20002
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      32.6990
_cell_measurement_theta_min      2.4180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      133.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108446000
_diffrn_orient_matrix_UB_12      -0.0239886000
_diffrn_orient_matrix_UB_13      0.0308794000
_diffrn_orient_matrix_UB_21      -0.0727992000
_diffrn_orient_matrix_UB_22      0.0062017000
_diffrn_orient_matrix_UB_23      0.0095124000
_diffrn_orient_matrix_UB_31      -0.0192958000
_diffrn_orient_matrix_UB_32      -0.0368552000
_diffrn_orient_matrix_UB_33      -0.0185083000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6741
_reflns_number_total             7943
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.51
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear(Rigaku, 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.156
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.052
_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)+(0.0446P)²+0.2840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N2-C31 = N2-C31A
 1.48 with sigma of 0.01
 C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C36 = C36-C31
 1.54 with sigma of 0.01
 C31A-C32A = C32A-C33A = C33A-C34A = C34A-C35A = C35A-C36A = C36A-C31A
 1.54 with sigma of 0.01
 C31-C33 = C33-C35 = C35-C31 = C32-C34 = C34-C36 = C36-C32
 2.52 with sigma of 0.01
 C31A-C33A = C33A-C35A = C35A-C31A = C32A-C34A = C34A-C36A = C36A-C32A
 2.52 with sigma of 0.01
3. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C22(H22), C31(H31), C31A(H31A)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D),
 C35A(H35C,H35D), C36A(H36C,H36D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_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
O2 O 0.57940(15) 0.39962(10) 0.17094(8) 0.0442(3) Uani 1 1 d . . . . .
O1 O -0.07009(15) 0.35643(10) 0.29689(7) 0.0426(3) Uani 1 1 d . . . . .
N2 N 0.34748(19) 0.44001(11) 0.15873(9) 0.0368(4) Uani 1 1 d D . . . .
N1 N 0.04337(17) 0.39316(10) 0.19682(8) 0.0344(3) Uani 1 1 d . . . . .
C1 C 0.2864(2) 0.39465(11) 0.31387(9) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.1528(2) 0.43202(11) 0.30810(10) 0.0345(4) Uani 1 1 d . . . . .
C3 C 0.1227(3) 0.50934(13) 0.34192(12) 0.0461(5) Uani 1 1 d . . . . .
H3 H 0.031229 0.534787 0.336507 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2247(3) 0.54690(13) 0.38202(13) 0.0507(6) Uani 1 1 d . . . . .
H4 H 0.204118 0.599111 0.403695 0.061 Uiso 1 1 calc R . . . .
C5 C 0.3608(3) 0.50976(12) 0.39209(10) 0.0406(5) Uani 1 1 d . . . . .
C6 C 0.3934(2) 0.43268(11) 0.35713(9) 0.0333(4) Uani 1 1 d . . . . .
C7 C 0.5303(2) 0.39657(12) 0.36786(10) 0.0385(4) Uani 1 1 d . . . . .
H7 H 0.554186 0.346059 0.344267 0.046 Uiso 1 1 calc R . . . .
C8 C 0.6293(3) 0.43292(14) 0.41160(11) 0.0481(5) Uani 1 1 d . . . . .
H8 H 0.720722 0.407758 0.417940 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5948(3) 0.50792(15) 0.44721(11) 0.0523(6) Uani 1 1 d . . . . .
H9 H 0.662457 0.532240 0.478446 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4657(3) 0.54548(14) 0.43710(12) 0.0518(6) Uani 1 1 d . . . . .
H10 H 0.445218 0.596584 0.460561 0.062 Uiso 1 1 calc R . . . .
C11 C 0.31694(19) 0.31277(10) 0.27775(9) 0.0273(3) Uani 1 1 d . . . . .
C12 C 0.39798(19) 0.30972(11) 0.21710(9) 0.0284(3) Uani 1 1 d . . . . .
C13 C 0.4359(2) 0.23135(12) 0.18676(9) 0.0341(4) Uani 1 1 d . . . . .
H13 H 0.497031 0.229871 0.146869 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3853(2) 0.15835(12) 0.21446(10) 0.0363(4) Uani 1 1 d . . . . .
H14 H 0.409573 0.106627 0.192878 0.044 Uiso 1 1 calc R . . . .
C15 C 0.29699(19) 0.15865(11) 0.27505(10) 0.0316(4) Uani 1 1 d . . . . .
C16 C 0.26510(19) 0.23641(11) 0.30849(9) 0.0284(3) Uani 1 1 d . . . . .
C17 C 0.1827(2) 0.23477(12) 0.37101(10) 0.0348(4) Uani 1 1 d . . . . .
H17 H 0.162717 0.285690 0.394869 0.042 Uiso 1 1 calc R . . . .
C18 C 0.1313(2) 0.16094(13) 0.39754(11) 0.0437(5) Uani 1 1 d . . . . .
H18 H 0.075461 0.161211 0.439244 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1607(3) 0.08487(13) 0.36359(12) 0.0475(5) Uani 1 1 d . . . . .
H19 H 0.123874 0.034051 0.382215 0.057 Uiso 1 1 calc R . . . .
C20 C 0.2416(2) 0.08348(12) 0.30414(12) 0.0413(5) Uani 1 1 d . . . . .
H20 H 0.261266 0.031538 0.281823 0.050 Uiso 1 1 calc R . . . .
C21 C 0.04135(19) 0.39361(11) 0.26319(10) 0.0329(4) Uani 1 1 d . . . . .
C22 C -0.0890(2) 0.34913(12) 0.17345(10) 0.0343(4) Uani 1 1 d . . . . .
H22 H -0.158417 0.391194 0.154519 0.041 Uiso 1 1 calc R . . . .
C23 C -0.1488(2) 0.31262(14) 0.24204(11) 0.0402(4) Uani 1 1 d . . . . .
H23A H -0.253150 0.323286 0.246048 0.048 Uiso 1 1 calc R . . . .
H23B H -0.131661 0.251530 0.244577 0.048 Uiso 1 1 calc R . . . .
C24 C -0.05678(19) 0.28557(12) 0.11742(10) 0.0337(4) Uani 1 1 d . . . . .
C25 C 0.0567(2) 0.22989(13) 0.12478(11) 0.0396(4) Uani 1 1 d . . . . .
H25 H 0.113130 0.230593 0.166289 0.047 Uiso 1 1 calc R . . . .
C26 C 0.0877(2) 0.17342(15) 0.07189(13) 0.0505(5) Uani 1 1 d . . . . .
H26 H 0.165940 0.135790 0.077083 0.061 Uiso 1 1 calc R . . . .
C27 C 0.0054(3) 0.17145(17) 0.01136(12) 0.0548(6) Uani 1 1 d . . . . .
H27 H 0.028154 0.133292 -0.025234 0.066 Uiso 1 1 calc R . . . .
C28 C -0.1096(3) 0.22499(16) 0.00442(12) 0.0519(6) Uani 1 1 d . . . . .
H28 H -0.167714 0.222940 -0.036519 0.062 Uiso 1 1 calc R . . . .
C29 C -0.1403(2) 0.28149(14) 0.05693(11) 0.0427(5) Uani 1 1 d . . . . .
H29 H -0.219706 0.318266 0.051797 0.051 Uiso 1 1 calc R . . . .
C30 C 0.45020(19) 0.38780(12) 0.18063(9) 0.0311(4) Uani 1 1 d . . . . .
C31 C 0.3810(8) 0.5299(3) 0.1366(2) 0.0287(11) Uani 0.613(4) 1 d D . P A 1
H31 H 0.463278 0.550491 0.165555 0.034 Uiso 0.613(4) 1 calc R . P A 1
C32 C 0.4258(5) 0.5322(2) 0.05897(18) 0.0491(10) Uani 0.613(4) 1 d D . P A 1
H32A H 0.349109 0.506693 0.030048 0.059 Uiso 0.613(4) 1 calc R . P A 1
H32B H 0.513960 0.498441 0.052644 0.059 Uiso 0.613(4) 1 calc R . P A 1
C33 C 0.4536(5) 0.6221(2) 0.0335(2) 0.0591(12) Uani 0.613(4) 1 d D . P A 1
H33A H 0.537637 0.645502 0.058489 0.071 Uiso 0.613(4) 1 calc R . P A 1
H33B H 0.475689 0.621444 -0.017343 0.071 Uiso 0.613(4) 1 calc R . P A 1
C34 C 0.3224(6) 0.6776(3) 0.0468(2) 0.0484(12) Uani 0.613(4) 1 d D . P A 1
H34A H 0.343912 0.735766 0.032305 0.058 Uiso 0.613(4) 1 calc R . P A 1
H34B H 0.240571 0.657269 0.018351 0.058 Uiso 0.613(4) 1 calc R . P A 1
C35 C 0.2826(6) 0.6759(2) 0.1237(2) 0.0490(11) Uani 0.613(4) 1 d D . P A 1
H35A H 0.195523 0.710267 0.131162 0.059 Uiso 0.613(4) 1 calc R . P A 1
H35B H 0.361436 0.700923 0.151551 0.059 Uiso 0.613(4) 1 calc R . P A 1
C36 C 0.2546(4) 0.5864(2) 0.1494(2) 0.0445(9) Uani 0.613(4) 1 d D . P A 1
H36A H 0.233132 0.587674 0.200318 0.053 Uiso 0.613(4) 1 calc R . P A 1
H36B H 0.169576 0.563592 0.124910 0.053 Uiso 0.613(4) 1 calc R . P A 1
C31A C 0.3716(12) 0.5130(4) 0.1197(4) 0.031(2) Uani 0.387(4) 1 d D . P A 2
H31A H 0.471015 0.513462 0.100002 0.037 Uiso 0.387(4) 1 calc R . P A 2
C32A C 0.2612(7) 0.5243(3) 0.0619(3) 0.0461(16) Uani 0.387(4) 1 d D . P A 2
H32C H 0.163274 0.521672 0.081878 0.055 Uiso 0.387(4) 1 calc R . P A 2
H32D H 0.271105 0.479005 0.026776 0.055 Uiso 0.387(4) 1 calc R . P A 2
C33A C 0.2855(9) 0.6099(3) 0.0267(3) 0.059(2) Uani 0.387(4) 1 d D . P A 2
H33C H 0.380092 0.610021 0.003053 0.071 Uiso 0.387(4) 1 calc R . P A 2
H33D H 0.210855 0.619127 -0.009387 0.071 Uiso 0.387(4) 1 calc R . P A 2
C34A C 0.2803(8) 0.6806(3) 0.0801(5) 0.0469(17) Uani 0.387(4) 1 d D . P A 2
H34C H 0.304856 0.733975 0.056488 0.056 Uiso 0.387(4) 1 calc R . P A 2
H34D H 0.181507 0.685653 0.098638 0.056 Uiso 0.387(4) 1 calc R . P A 2
C35A C 0.3826(8) 0.6665(3) 0.1403(3) 0.0458(15) Uani 0.387(4) 1 d D . P A 2
H35C H 0.370756 0.711613 0.175394 0.055 Uiso 0.387(4) 1 calc R . P A 2
H35D H 0.482550 0.668329 0.122778 0.055 Uiso 0.387(4) 1 calc R . P A 2
C36A C 0.3542(7) 0.5812(3) 0.1751(3) 0.0403(13) Uani 0.387(4) 1 d D . P A 2
H36C H 0.423000 0.572021 0.213954 0.048 Uiso 0.387(4) 1 calc R . P A 2
H36D H 0.255824 0.579766 0.194673 0.048 Uiso 0.387(4) 1 calc R . P A 2
H2 H 0.256(3) 0.4266(14) 0.1665(12) 0.043(6) Uiso 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
O2 C30 1.233(2) . ?
O1 C21 1.358(2) . ?
O1 C23 1.456(3) . ?
N2 C30 1.337(2) . ?
N2 C31 1.528(5) . ?
N2 C31A 1.401(8) . ?
N2 H2 0.89(2) . ?
N1 C21 1.265(2) . ?
N1 C22 1.488(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.429(3) . ?
C1 C11 1.505(2) . ?
C2 C3 1.421(3) . ?
C2 C21 1.479(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(3) . ?
C5 C6 1.432(3) . ?
C5 C10 1.420(3) . ?
C6 C7 1.415(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.358(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 C16 1.437(2) . ?
C12 C13 1.423(2) . ?
C12 C30 1.508(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.418(3) . ?
C15 C16 1.427(2) . ?
C15 C20 1.419(3) . ?
C16 C17 1.418(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(3) . ?
C20 H20 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.536(3) . ?
C22 C24 1.503(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.389(3) . ?
C24 C29 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.538(6) . ?
C31 C36 1.504(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.538(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.512(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.533(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C31A H31A 1.0000 . ?
C31A C32A 1.518(8) . ?
C31A C36A 1.525(7) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.539(6) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.521(8) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.508(7) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.538(6) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O1 C23 104.86(14) . . ?
C30 N2 C31 121.7(3) . . ?
C30 N2 C31A 124.7(5) . . ?
C30 N2 H2 118.8(15) . . ?
C31 N2 H2 117.9(15) . . ?
C31A N2 H2 116.3(15) . . ?
C21 N1 C22 106.83(16) . . ?
C2 C1 C6 119.33(16) . . ?
C2 C1 C11 120.54(16) . . ?
C6 C1 C11 120.07(16) . . ?
C1 C2 C3 121.06(18) . . ?
C1 C2 C21 119.90(15) . . ?
C3 C2 C21 118.96(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.24(18) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.22(19) . . ?
C4 C5 C10 122.09(19) . . ?
C10 C5 C6 118.7(2) . . ?
C1 C6 C5 119.03(18) . . ?
C7 C6 C1 122.64(16) . . ?
C7 C6 C5 118.32(18) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.44(19) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C1 121.11(15) . . ?
C12 C11 C16 119.67(15) . . ?
C16 C11 C1 119.18(14) . . ?
C11 C12 C13 120.43(16) . . ?
C11 C12 C30 122.19(15) . . ?
C13 C12 C30 117.38(15) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.57(16) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.86(16) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.17(16) . . ?
C14 C15 C20 121.75(16) . . ?
C20 C15 C16 119.08(17) . . ?
C15 C16 C11 119.12(15) . . ?
C17 C16 C11 122.72(15) . . ?
C17 C16 C15 118.16(16) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.02(17) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.49(19) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.39(19) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.84(18) . . ?
C19 C20 H20 119.6 . . ?
O1 C21 C2 116.43(16) . . ?
N1 C21 O1 118.80(18) . . ?
N1 C21 C2 124.78(17) . . ?
N1 C22 H22 109.1 . . ?
N1 C22 C23 103.05(15) . . ?
N1 C22 C24 111.46(15) . . ?
C23 C22 H22 109.1 . . ?
C24 C22 H22 109.1 . . ?
C24 C22 C23 114.86(16) . . ?
O1 C23 C22 104.19(15) . . ?
O1 C23 H23A 110.9 . . ?
O1 C23 H23B 110.9 . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C22 120.86(17) . . ?
C25 C24 C29 118.64(19) . . ?
C29 C24 C22 120.51(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
O2 C30 N2 123.87(18) . . ?
O2 C30 C12 120.72(16) . . ?
N2 C30 C12 115.38(16) . . ?
N2 C31 H31 108.3 . . ?
N2 C31 C32 110.0(3) . . ?
C32 C31 H31 108.3 . . ?
C36 C31 N2 111.1(4) . . ?
C36 C31 H31 108.3 . . ?
C36 C31 C32 110.8(4) . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C31 C32 C33 111.8(3) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.7(3) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.2(3) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.6(3) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C31 C36 C35 112.0(3) . . ?
C31 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N2 C31A H31A 110.7 . . ?
N2 C31A C32A 112.0(6) . . ?
N2 C31A C36A 102.2(5) . . ?
C32A C31A H31A 110.7 . . ?
C32A C31A C36A 110.2(6) . . ?
C36A C31A H31A 110.7 . . ?
C31A C32A H32C 109.9 . . ?
C31A C32A H32D 109.9 . . ?
C31A C32A C33A 108.8(5) . . ?
H32C C32A H32D 108.3 . . ?
C33A C32A H32C 109.9 . . ?
C33A C32A H32D 109.9 . . ?
C32A C33A H33C 109.4 . . ?
C32A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?
C34A C33A C32A 111.4(5) . . ?
C34A C33A H33C 109.4 . . ?
C34A C33A H33D 109.4 . . ?
C33A C34A H34C 109.2 . . ?
C33A C34A H34D 109.2 . . ?
H34C C34A H34D 107.9 . . ?
C35A C34A C33A 112.1(5) . . ?
C35A C34A H34C 109.2 . . ?
C35A C34A H34D 109.2 . . ?
C34A C35A H35C 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A C36A 110.6(5) . . ?
H35C C35A H35D 108.1 . . ?
C36A C35A H35C 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C31A C36A C35A 108.4(5) . . ?
C31A C36A H36C 110.0 . . ?
C31A C36A H36D 110.0 . . ?
C35A C36A H36C 110.0 . . ?
C35A C36A H36D 110.0 . . ?
H36C C36A H36D 108.4 . . ?

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
N2 C31 C32 C33 177.3(4) . . . . ?
N2 C31 C36 C35 -176.7(4) . . . . ?
N2 C31A C32A C33A 174.2(6) . . . . ?
N2 C31A C36A C35A 178.3(6) . . . . ?
N1 C22 C23 O1 14.34(18) . . . . ?
N1 C22 C24 C25 46.8(2) . . . . ?
N1 C22 C24 C29 -133.08(17) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C2 C21 O1 108.00(19) . . . . ?
C1 C2 C21 N1 -71.9(3) . . . . ?
C1 C6 C7 C8 -177.70(19) . . . . ?
C1 C11 C12 C13 174.79(17) . . . . ?
C1 C11 C12 C30 -4.9(3) . . . . ?
C1 C11 C16 C15 -178.56(16) . . . . ?
C1 C11 C16 C17 1.6(3) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C6 C7 177.43(17) . . . . ?
C2 C1 C11 C12 104.0(2) . . . . ?
C2 C1 C11 C16 -78.3(2) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C2 C21 O1 -75.1(2) . . . . ?
C3 C2 C21 N1 104.9(2) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C3 C4 C5 C10 -176.2(2) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C7 179.95(19) . . . . ?
C4 C5 C10 C9 178.6(2) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C1 C2 C3 2.8(3) . . . . ?
C6 C1 C2 C21 179.64(17) . . . . ?
C6 C1 C11 C12 -78.9(2) . . . . ?
C6 C1 C11 C16 98.8(2) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C8 C9 C10 C5 1.5(3) . . . . ?
C10 C5 C6 C1 177.62(19) . . . . ?
C10 C5 C6 C7 -1.4(3) . . . . ?
C11 C1 C2 C3 -179.96(17) . . . . ?
C11 C1 C2 C21 -3.2(3) . . . . ?
C11 C1 C6 C5 -178.76(16) . . . . ?
C11 C1 C6 C7 0.2(3) . . . . ?
C11 C12 C13 C14 4.2(3) . . . . ?
C11 C12 C30 O2 121.7(2) . . . . ?
C11 C12 C30 N2 -60.1(2) . . . . ?
C11 C16 C17 C18 177.94(19) . . . . ?
C12 C11 C16 C15 -0.8(2) . . . . ?
C12 C11 C16 C17 179.34(17) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C13 C12 C30 O2 -58.1(2) . . . . ?
C13 C12 C30 N2 120.14(19) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
C13 C14 C15 C20 179.12(18) . . . . ?
C14 C15 C16 C11 3.3(2) . . . . ?
C14 C15 C16 C17 -176.84(17) . . . . ?
C14 C15 C20 C19 177.9(2) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C16 C11 C12 C13 -2.9(3) . . . . ?
C16 C11 C12 C30 177.37(16) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C15 -0.4(3) . . . . ?
C20 C15 C16 C11 -177.87(17) . . . . ?
C20 C15 C16 C17 2.0(2) . . . . ?
C21 O1 C23 C22 -14.06(18) . . . . ?
C21 N1 C22 C23 -9.6(2) . . . . ?
C21 N1 C22 C24 -133.29(16) . . . . ?
C21 C2 C3 C4 -178.3(2) . . . . ?
C22 N1 C21 O1 0.7(2) . . . . ?
C22 N1 C21 C2 -179.40(16) . . . . ?
C22 C24 C25 C26 -178.06(19) . . . . ?
C22 C24 C29 C28 178.32(19) . . . . ?
C23 O1 C21 N1 9.1(2) . . . . ?
C23 O1 C21 C2 -170.79(16) . . . . ?
C23 C22 C24 C25 -69.9(2) . . . . ?
C23 C22 C24 C29 110.2(2) . . . . ?
C24 C22 C23 O1 135.76(16) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C25 C24 C29 C28 -1.6(3) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C29 1.5(3) . . . . ?
C27 C28 C29 C24 -0.1(3) . . . . ?
C29 C24 C25 C26 1.9(3) . . . . ?
C30 N2 C31 C32 85.7(5) . . . . ?
C30 N2 C31 C36 -151.3(3) . . . . ?
C30 N2 C31A C32A 138.7(5) . . . . ?
C30 N2 C31A C36A -103.4(6) . . . . ?
C30 C12 C13 C14 -176.05(17) . . . . ?
C31 N2 C30 O2 -16.3(3) . . . . ?
C31 N2 C30 C12 165.5(3) . . . . ?
C31 C32 C33 C34 -55.4(6) . . . . ?
C32 C31 C36 C35 -54.1(6) . . . . ?
C32 C33 C34 C35 56.4(5) . . . . ?
C33 C34 C35 C36 -56.8(6) . . . . ?
C34 C35 C36 C31 56.5(6) . . . . ?
C36 C31 C32 C33 54.1(6) . . . . ?
C31A N2 C30 O2 2.6(5) . . . . ?
C31A N2 C30 C12 -175.6(4) . . . . ?
C31A C32A C33A C34A -56.1(8) . . . . ?
C32A C31A C36A C35A -62.5(8) . . . . ?
C32A C33A C34A C35A 53.9(9) . . . . ?
C33A C34A C35A C36A -55.1(9) . . . . ?
C34A C35A C36A C31A 58.6(8) . . . . ?
C36A C31A C32A C33A 61.2(8) . . . . ?


_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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.620
