# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2021

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

data_200601_s1_ry
_database_code_depnum_ccdc_archive 'CCDC 2032955'
loop_
_audit_author_name
_audit_author_address
'ran you'
;SiChuan University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H29 N O2'
_chemical_formula_sum            'C36 H29 N O2'
_chemical_formula_weight         507.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6146(5)
_cell_length_b                   16.2601(8)
_cell_length_c                   18.3252(9)
_cell_angle_alpha                110.783(5)
_cell_angle_beta                 90.710(4)
_cell_angle_gamma                101.904(4)
_cell_volume                     2609.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0940
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   23.90   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   52.00   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   57.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   34.50   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   57.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   41.20   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   38.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00  -12.00   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -38.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   14.40   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00   59.80   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3523   57.0000 -150.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0493806000
_diffrn_orient_matrix_UB_12      -0.0064471000
_diffrn_orient_matrix_UB_13      -0.0316919000
_diffrn_orient_matrix_UB_21      0.0472422000
_diffrn_orient_matrix_UB_22      0.0336602000
_diffrn_orient_matrix_UB_23      -0.0094937000
_diffrn_orient_matrix_UB_31      0.0326239000
_diffrn_orient_matrix_UB_32      -0.0334498000
_diffrn_orient_matrix_UB_33      -0.0251915000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3687
_reflns_number_total             10638
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      0.939
_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)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C38(H38), C39(H39), C40(H40), C46(H46), C48(H48), C53(H53),
 C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66),
  C67(H67), C68(H68), C69(H69)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.3688(2) 0.06783(14) 0.43962(13) 0.0539(7) Uani 1 1 d . . . . .
O2 O 0.6663(3) -0.07061(15) 0.33624(15) 0.0733(9) Uani 1 1 d . . . . .
N1 N 0.7818(3) 0.51632(17) 0.86537(16) 0.0438(8) Uani 1 1 d . . . . .
C1 C 0.3337(4) -0.0018(2) 0.3683(2) 0.0500(10) Uani 1 1 d . . . . .
C2 C 0.1917(4) -0.0213(2) 0.3398(2) 0.0666(12) Uani 1 1 d . . . . .
H2 H 0.1282 0.0107 0.3686 0.080 Uiso 1 1 calc R . . . .
C3 C 0.1470(5) -0.0885(3) 0.2685(3) 0.0805(14) Uani 1 1 d . . . . .
H3 H 0.0525 -0.1021 0.2481 0.097 Uiso 1 1 calc R . . . .
C4 C 0.2413(5) -0.1364(2) 0.2265(2) 0.0696(13) Uani 1 1 d . . . . .
H4 H 0.2088 -0.1820 0.1781 0.084 Uiso 1 1 calc R . . . .
C5 C 0.3830(5) -0.1185(2) 0.2545(2) 0.0573(11) Uani 1 1 d . . . . .
C6 C 0.4317(4) -0.0489(2) 0.3283(2) 0.0429(9) Uani 1 1 d . . . . .
C7 C 0.5792(4) -0.0255(2) 0.3643(2) 0.0488(10) Uani 1 1 d . . . . .
C8 C 0.6144(4) 0.05454(19) 0.43741(19) 0.0386(9) Uani 1 1 d . . . . .
C9 C 0.7540(4) 0.0916(2) 0.4758(2) 0.0469(10) Uani 1 1 d . . . . .
C10 C 0.7777(4) 0.1678(2) 0.54304(19) 0.0468(10) Uani 1 1 d . . . . .
H10 H 0.8707 0.1930 0.5663 0.056 Uiso 1 1 calc R . . . .
C11 C 0.6686(4) 0.2094(2) 0.57819(19) 0.0384(9) Uani 1 1 d . . . . .
C12 C 0.5328(4) 0.1722(2) 0.54098(18) 0.0406(9) Uani 1 1 d . . . . .
H12 H 0.4572 0.1973 0.5624 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5082(4) 0.0978(2) 0.47184(19) 0.0402(9) Uani 1 1 d . . . . .
C14 C 0.4784(4) -0.1738(2) 0.2052(2) 0.0708(13) Uani 1 1 d . . . . .
H14A H 0.5656 -0.1346 0.2018 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.4312 -0.2077 0.1535 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.4996 -0.2146 0.2287 0.106 Uiso 1 1 calc GR . . . .
C15 C 0.8797(4) 0.0514(2) 0.4466(2) 0.0723(13) Uani 1 1 d . . . . .
H15A H 0.8645 -0.0081 0.4484 0.109 Uiso 1 1 calc GR . . . .
H15B H 0.9648 0.0888 0.4792 0.109 Uiso 1 1 calc GR . . . .
H15C H 0.8899 0.0478 0.3936 0.109 Uiso 1 1 calc GR . . . .
C16 C 0.6979(4) 0.2903(2) 0.65172(19) 0.0392(9) Uani 1 1 d . . . . .
C17 C 0.5965(4) 0.3407(2) 0.67990(19) 0.0518(11) Uani 1 1 d . . . . .
H17 H 0.5081 0.3241 0.6512 0.062 Uiso 1 1 calc R . . . .
C18 C 0.6228(4) 0.4146(2) 0.7492(2) 0.0518(11) Uani 1 1 d . . . . .
H18 H 0.5523 0.4465 0.7669 0.062 Uiso 1 1 calc R . . . .
C19 C 0.7539(4) 0.4412(2) 0.79227(19) 0.0413(9) Uani 1 1 d . . . . .
C20 C 0.8560(4) 0.3933(2) 0.7657(2) 0.0540(11) Uani 1 1 d . . . . .
H20 H 0.9445 0.4109 0.7945 0.065 Uiso 1 1 calc R . . . .
C21 C 0.8293(4) 0.3191(2) 0.6965(2) 0.0540(11) Uani 1 1 d . . . . .
H21 H 0.9006 0.2876 0.6793 0.065 Uiso 1 1 calc R . . . .
C22 C 0.8120(3) 0.6044(2) 0.8648(2) 0.0396(9) Uani 1 1 d . . . . .
C23 C 0.8154(4) 0.6194(2) 0.7949(2) 0.0482(10) Uani 1 1 d . . . . .
H23 H 0.7983 0.5704 0.7476 0.058 Uiso 1 1 calc R . . . .
C24 C 0.8439(4) 0.7060(2) 0.7946(2) 0.0562(11) Uani 1 1 d . . . . .
H24 H 0.8474 0.7151 0.7472 0.067 Uiso 1 1 calc R . . . .
C25 C 0.8670(4) 0.7788(2) 0.8642(2) 0.0545(11) Uani 1 1 d . . . . .
H25 H 0.8834 0.8373 0.8645 0.065 Uiso 1 1 calc R . . . .
C26 C 0.8654(4) 0.7634(2) 0.9332(2) 0.0517(10) Uani 1 1 d . . . . .
H26 H 0.8801 0.8127 0.9801 0.062 Uiso 1 1 calc R . . . .
C27 C 0.8431(3) 0.6781(2) 0.93607(19) 0.0398(9) Uani 1 1 d . . . . .
C28 C 0.8643(4) 0.6623(2) 1.0121(2) 0.0585(11) Uani 1 1 d . . . . .
C29 C 0.7691(4) 0.5725(2) 1.0058(2) 0.0517(10) Uani 1 1 d . . . . .
C30 C 0.7203(5) 0.5559(3) 1.0707(2) 0.0756(14) Uani 1 1 d . . . . .
H30 H 0.7379 0.6033 1.1191 0.091 Uiso 1 1 calc R . . . .
C31 C 0.6461(5) 0.4718(3) 1.0672(2) 0.0794(14) Uani 1 1 d . . . . .
H31 H 0.6152 0.4626 1.1122 0.095 Uiso 1 1 calc R . . . .
C32 C 0.6193(4) 0.4025(3) 0.9958(3) 0.0728(13) Uani 1 1 d . . . . .
H32 H 0.5708 0.3452 0.9922 0.087 Uiso 1 1 calc R . . . .
C33 C 0.6635(4) 0.4168(2) 0.9292(2) 0.0624(12) Uani 1 1 d . . . . .
H33 H 0.6435 0.3693 0.8810 0.075 Uiso 1 1 calc R . . . .
C34 C 0.7377(4) 0.5014(2) 0.9335(2) 0.0445(9) Uani 1 1 d . . . . .
C35 C 0.8427(6) 0.7413(2) 1.0839(2) 0.122(2) Uani 1 1 d . . . . .
H35A H 0.8999 0.7967 1.0828 0.183 Uiso 1 1 calc GR . . . .
H35B H 0.8707 0.7329 1.1307 0.183 Uiso 1 1 calc GR . . . .
H35C H 0.7438 0.7439 1.0831 0.183 Uiso 1 1 calc GR . . . .
C36 C 1.0218(5) 0.6533(3) 1.0198(2) 0.1032(17) Uani 1 1 d . . . . .
H36A H 1.0364 0.6024 0.9763 0.155 Uiso 1 1 calc GR . . . .
H36B H 1.0403 0.6446 1.0678 0.155 Uiso 1 1 calc GR . . . .
H36C H 1.0855 0.7072 1.0199 0.155 Uiso 1 1 calc GR . . . .
O3 O 0.6667(3) 0.93244(15) 1.07915(14) 0.0570(7) Uani 1 1 d . . . . .
O4 O 0.3695(3) 1.07623(16) 1.17452(16) 0.0851(10) Uani 1 1 d . . . . .
N2 N 0.2701(3) 0.49555(17) 0.64144(16) 0.0436(8) Uani 1 1 d . . . . .
C37 C 0.7011(4) 1.0052(2) 1.1496(2) 0.0528(10) Uani 1 1 d . . . . .
C38 C 0.8409(4) 1.0246(3) 1.1795(2) 0.0685(13) Uani 1 1 d . . . . .
H38 H 0.9043 0.9913 1.1525 0.082 Uiso 1 1 calc R . . . .
C39 C 0.8846(5) 1.0938(3) 1.2496(2) 0.0746(13) Uani 1 1 d . . . . .
H39 H 0.9790 1.1089 1.2706 0.090 Uiso 1 1 calc R . . . .
C40 C 0.7871(5) 1.1418(3) 1.2896(2) 0.0715(13) Uani 1 1 d . . . . .
H40 H 0.8176 1.1880 1.3379 0.086 Uiso 1 1 calc R . . . .
C41 C 0.6468(5) 1.1231(2) 1.2600(2) 0.0566(11) Uani 1 1 d . . . . .
C42 C 0.6027(4) 1.0534(2) 1.1865(2) 0.0459(10) Uani 1 1 d . . . . .
C43 C 0.4575(4) 1.0315(2) 1.1469(2) 0.0569(11) Uani 1 1 d . . . . .
C44 C 0.4257(4) 0.9542(2) 1.0719(2) 0.0433(9) Uani 1 1 d . . . . .
C45 C 0.2930(4) 0.9237(2) 1.0266(2) 0.0488(10) Uani 1 1 d . . . . .
C46 C 0.2720(4) 0.8488(2) 0.9582(2) 0.0491(10) Uani 1 1 d . . . . .
H46 H 0.1837 0.8295 0.9290 0.059 Uiso 1 1 calc R . . . .
C47 C 0.3782(4) 0.8003(2) 0.93037(19) 0.0400(9) Uani 1 1 d . . . . .
C48 C 0.5082(4) 0.8317(2) 0.97411(19) 0.0452(10) Uani 1 1 d . . . . .
H48 H 0.5815 0.8019 0.9577 0.054 Uiso 1 1 calc R . . . .
C49 C 0.5310(4) 0.9070(2) 1.0422(2) 0.0428(9) Uani 1 1 d . . . . .
C50 C 0.5477(4) 1.1760(2) 1.3086(2) 0.0718(13) Uani 1 1 d . . . . .
H50A H 0.5219 1.2147 1.2841 0.108 Uiso 1 1 calc GR . . . .
H50B H 0.5945 1.2119 1.3600 0.108 Uiso 1 1 calc GR . . . .
H50C H 0.4632 1.1351 1.3128 0.108 Uiso 1 1 calc GR . . . .
C51 C 0.1709(4) 0.9703(2) 1.0493(2) 0.0780(14) Uani 1 1 d . . . . .
H51A H 0.1384 0.9648 1.0971 0.117 Uiso 1 1 calc GR . . . .
H51B H 0.0940 0.9427 1.0084 0.117 Uiso 1 1 calc GR . . . .
H51C H 0.2027 1.0330 1.0570 0.117 Uiso 1 1 calc GR . . . .
C52 C 0.3496(4) 0.7198(2) 0.85702(19) 0.0392(9) Uani 1 1 d . . . . .
C53 C 0.4591(4) 0.6887(2) 0.8149(2) 0.0481(10) Uani 1 1 d . . . . .
H53 H 0.5531 0.7184 0.8341 0.058 Uiso 1 1 calc R . . . .
C54 C 0.4329(4) 0.6146(2) 0.74488(19) 0.0467(10) Uani 1 1 d . . . . .
H54 H 0.5089 0.5955 0.7181 0.056 Uiso 1 1 calc R . . . .
C55 C 0.2955(4) 0.5694(2) 0.7151(2) 0.0429(9) Uani 1 1 d . . . . .
C56 C 0.1837(4) 0.5976(2) 0.7567(2) 0.0551(11) Uani 1 1 d . . . . .
H56 H 0.0901 0.5666 0.7379 0.066 Uiso 1 1 calc R . . . .
C57 C 0.2114(4) 0.6719(2) 0.8263(2) 0.0541(11) Uani 1 1 d . . . . .
H57 H 0.1352 0.6903 0.8533 0.065 Uiso 1 1 calc R . . . .
C58 C 0.2430(3) 0.4068(2) 0.6399(2) 0.0385(9) Uani 1 1 d . . . . .
C59 C 0.2287(4) 0.3885(2) 0.7084(2) 0.0475(10) Uani 1 1 d . . . . .
H59 H 0.2377 0.4361 0.7563 0.057 Uiso 1 1 calc R . . . .
C60 C 0.2015(4) 0.3012(2) 0.7067(2) 0.0579(11) Uani 1 1 d . . . . .
H60 H 0.1939 0.2903 0.7531 0.069 Uiso 1 1 calc R . . . .
C61 C 0.1858(4) 0.2305(2) 0.6363(2) 0.0551(11) Uani 1 1 d . . . . .
H61 H 0.1648 0.1713 0.6346 0.066 Uiso 1 1 calc R . . . .
C62 C 0.2012(3) 0.2478(2) 0.5680(2) 0.0457(10) Uani 1 1 d . . . . .
H62 H 0.1913 0.1995 0.5205 0.055 Uiso 1 1 calc R . . . .
C63 C 0.2310(3) 0.3347(2) 0.56807(19) 0.0382(9) Uani 1 1 d . . . . .
C64 C 0.2698(4) 0.3542(2) 0.4947(2) 0.0503(10) Uani 1 1 d . . . . .
C65 C 0.2264(4) 0.4411(2) 0.4999(2) 0.0451(10) Uani 1 1 d . . . . .
C66 C 0.1877(4) 0.4578(2) 0.4343(2) 0.0615(12) Uani 1 1 d . . . . .
H66 H 0.1779 0.4117 0.3854 0.074 Uiso 1 1 calc R . . . .
C67 C 0.1631(4) 0.5403(3) 0.4384(2) 0.0710(13) Uani 1 1 d . . . . .
H67 H 0.1387 0.5497 0.3932 0.085 Uiso 1 1 calc R . . . .
C68 C 0.1752(4) 0.6080(3) 0.5106(3) 0.0661(12) Uani 1 1 d . . . . .
H68 H 0.1597 0.6639 0.5143 0.079 Uiso 1 1 calc R . . . .
C69 C 0.2102(4) 0.5938(2) 0.5776(2) 0.0555(11) Uani 1 1 d . . . . .
H69 H 0.2170 0.6398 0.6263 0.067 Uiso 1 1 calc R . . . .
C70 C 0.2353(4) 0.5105(2) 0.5725(2) 0.0442(10) Uani 1 1 d . . . . .
C71 C 0.2047(5) 0.2749(2) 0.4195(2) 0.1017(18) Uani 1 1 d . . . . .
H71A H 0.2323 0.2215 0.4196 0.153 Uiso 1 1 calc GR . . . .
H71B H 0.2384 0.2882 0.3749 0.153 Uiso 1 1 calc GR . . . .
H71C H 0.1025 0.2653 0.4167 0.153 Uiso 1 1 calc GR . . . .
C72 C 0.4356(4) 0.3725(3) 0.4941(2) 0.0870(15) Uani 1 1 d . . . . .
H72A H 0.4788 0.4238 0.5397 0.130 Uiso 1 1 calc GR . . . .
H72B H 0.4620 0.3843 0.4478 0.130 Uiso 1 1 calc GR . . . .
H72C H 0.4679 0.3205 0.4943 0.130 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.373(3) . ?
O1 C13 1.375(3) . ?
O2 C7 1.225(3) . ?
N1 C19 1.433(4) . ?
N1 C22 1.406(4) . ?
N1 C34 1.408(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.366(4) . ?
C3 C4 1.380(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.418(4) . ?
C5 C14 1.500(4) . ?
C6 C7 1.472(4) . ?
C7 C8 1.474(4) . ?
C8 C9 1.415(4) . ?
C8 C13 1.390(4) . ?
C9 C10 1.377(4) . ?
C9 C15 1.506(4) . ?
C10 C11 1.404(4) . ?
C11 C12 1.377(4) . ?
C11 C16 1.485(4) . ?
C12 C13 1.383(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.395(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.366(4) . ?
C20 C21 1.382(4) . ?
C22 C23 1.384(4) . ?
C22 C27 1.401(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.375(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.379(4) . ?
C27 C28 1.523(4) . ?
C28 C29 1.520(5) . ?
C28 C35 1.530(4) . ?
C28 C36 1.560(5) . ?
C29 C30 1.378(5) . ?
C29 C34 1.395(4) . ?
C30 C31 1.385(5) . ?
C31 C32 1.370(5) . ?
C32 C33 1.377(5) . ?
C33 C34 1.387(4) . ?
O3 C37 1.385(4) . ?
O3 C49 1.374(4) . ?
O4 C43 1.227(4) . ?
N2 C55 1.431(4) . ?
N2 C58 1.402(4) . ?
N2 C70 1.417(4) . ?
C37 C38 1.375(5) . ?
C37 C42 1.383(4) . ?
C38 C39 1.364(4) . ?
C39 C40 1.391(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.408(4) . ?
C41 C50 1.502(4) . ?
C42 C43 1.479(5) . ?
C43 C44 1.472(4) . ?
C44 C45 1.408(4) . ?
C44 C49 1.395(4) . ?
C45 C46 1.379(4) . ?
C45 C51 1.511(4) . ?
C46 C47 1.409(4) . ?
C47 C48 1.373(4) . ?
C47 C52 1.480(4) . ?
C48 C49 1.380(4) . ?
C52 C53 1.386(4) . ?
C52 C57 1.390(4) . ?
C53 C54 1.390(4) . ?
C54 C55 1.371(4) . ?
C55 C56 1.385(4) . ?
C56 C57 1.388(4) . ?
C58 C59 1.392(4) . ?
C58 C63 1.402(4) . ?
C59 C60 1.377(4) . ?
C60 C61 1.371(4) . ?
C61 C62 1.379(4) . ?
C62 C63 1.382(4) . ?
C63 C64 1.521(4) . ?
C64 C65 1.526(4) . ?
C64 C71 1.529(4) . ?
C64 C72 1.561(5) . ?
C65 C66 1.385(4) . ?
C65 C70 1.394(4) . ?
C66 C67 1.387(4) . ?
C67 C68 1.373(5) . ?
C68 C69 1.377(4) . ?
C69 C70 1.396(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
C1 O1 C13 119.9(3) . . ?
C22 N1 C19 119.1(3) . . ?
C22 N1 C34 119.9(3) . . ?
C34 N1 C19 118.4(3) . . ?
O1 C1 C2 114.2(3) . . ?
O1 C1 C6 122.9(3) . . ?
C2 C1 C6 122.9(3) . . ?
C3 C2 C1 118.5(4) . . ?
C2 C3 C4 120.4(4) . . ?
C3 C4 C5 121.8(4) . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C14 118.4(3) . . ?
C6 C5 C14 122.8(4) . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C7 119.2(3) . . ?
C5 C6 C7 123.2(3) . . ?
O2 C7 C6 122.3(3) . . ?
O2 C7 C8 122.1(3) . . ?
C6 C7 C8 115.7(3) . . ?
C9 C8 C7 123.2(3) . . ?
C13 C8 C7 120.1(3) . . ?
C13 C8 C9 116.6(3) . . ?
C8 C9 C15 122.9(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C15 117.8(3) . . ?
C9 C10 C11 123.4(3) . . ?
C10 C11 C16 121.8(3) . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C16 121.2(3) . . ?
C11 C12 C13 120.3(3) . . ?
O1 C13 C8 121.7(3) . . ?
O1 C13 C12 114.9(3) . . ?
C12 C13 C8 123.4(3) . . ?
C17 C16 C11 122.2(3) . . ?
C17 C16 C21 116.6(3) . . ?
C21 C16 C11 121.3(3) . . ?
C18 C17 C16 122.0(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 N1 120.8(3) . . ?
C20 C19 N1 120.0(3) . . ?
C20 C19 C18 119.2(3) . . ?
C19 C20 C21 120.7(3) . . ?
C20 C21 C16 121.4(3) . . ?
C23 C22 N1 121.1(3) . . ?
C23 C22 C27 119.6(3) . . ?
C27 C22 N1 119.3(3) . . ?
C24 C23 C22 120.9(3) . . ?
C25 C24 C23 120.0(4) . . ?
C26 C25 C24 118.7(3) . . ?
C25 C26 C27 123.1(3) . . ?
C22 C27 C28 119.7(3) . . ?
C26 C27 C22 117.5(3) . . ?
C26 C27 C28 122.5(3) . . ?
C27 C28 C35 112.2(3) . . ?
C27 C28 C36 106.8(3) . . ?
C29 C28 C27 109.4(3) . . ?
C29 C28 C35 113.0(4) . . ?
C29 C28 C36 106.9(3) . . ?
C35 C28 C36 108.2(3) . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 C34 117.7(4) . . ?
C34 C29 C28 120.0(4) . . ?
C29 C30 C31 122.9(4) . . ?
C32 C31 C30 118.3(4) . . ?
C31 C32 C33 120.6(4) . . ?
C32 C33 C34 120.6(4) . . ?
C29 C34 N1 119.5(3) . . ?
C33 C34 N1 120.7(3) . . ?
C33 C34 C29 119.8(4) . . ?
C49 O3 C37 119.9(3) . . ?
C58 N2 C55 119.6(3) . . ?
C58 N2 C70 119.0(3) . . ?
C70 N2 C55 119.4(3) . . ?
C38 C37 O3 114.1(3) . . ?
C38 C37 C42 123.2(4) . . ?
C42 C37 O3 122.7(4) . . ?
C39 C38 C37 118.6(4) . . ?
C38 C39 C40 119.6(4) . . ?
C41 C40 C39 122.3(4) . . ?
C40 C41 C42 118.1(4) . . ?
C40 C41 C50 118.6(4) . . ?
C42 C41 C50 123.2(4) . . ?
C37 C42 C41 118.1(4) . . ?
C37 C42 C43 119.1(3) . . ?
C41 C42 C43 122.7(3) . . ?
O4 C43 C42 121.7(3) . . ?
O4 C43 C44 121.9(4) . . ?
C44 C43 C42 116.3(3) . . ?
C45 C44 C43 123.9(3) . . ?
C49 C44 C43 119.6(3) . . ?
C49 C44 C45 116.5(3) . . ?
C44 C45 C51 122.5(3) . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 C51 117.8(3) . . ?
C45 C46 C47 123.0(3) . . ?
C46 C47 C52 120.9(3) . . ?
C48 C47 C46 116.9(3) . . ?
C48 C47 C52 122.2(3) . . ?
C47 C48 C49 120.6(3) . . ?
O3 C49 C44 122.2(3) . . ?
O3 C49 C48 114.6(3) . . ?
C48 C49 C44 123.3(3) . . ?
C53 C52 C47 121.8(3) . . ?
C53 C52 C57 116.5(3) . . ?
C57 C52 C47 121.7(3) . . ?
C52 C53 C54 122.1(3) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C55 N2 119.6(3) . . ?
C54 C55 C56 119.1(3) . . ?
C56 C55 N2 121.3(3) . . ?
C55 C56 C57 120.0(3) . . ?
C56 C57 C52 121.9(3) . . ?
N2 C58 C63 119.6(3) . . ?
C59 C58 N2 121.4(3) . . ?
C59 C58 C63 119.0(3) . . ?
C60 C59 C58 121.3(3) . . ?
C61 C60 C59 119.9(4) . . ?
C60 C61 C62 119.4(4) . . ?
C61 C62 C63 122.0(3) . . ?
C58 C63 C64 119.4(3) . . ?
C62 C63 C58 118.4(3) . . ?
C62 C63 C64 121.7(3) . . ?
C63 C64 C65 108.6(3) . . ?
C63 C64 C71 112.4(3) . . ?
C63 C64 C72 108.3(3) . . ?
C65 C64 C71 112.5(3) . . ?
C65 C64 C72 106.9(3) . . ?
C71 C64 C72 108.0(3) . . ?
C66 C65 C64 122.7(3) . . ?
C66 C65 C70 117.3(3) . . ?
C70 C65 C64 119.8(3) . . ?
C65 C66 C67 122.7(4) . . ?
C68 C67 C66 118.8(4) . . ?
C67 C68 C69 120.5(4) . . ?
C68 C69 C70 120.1(4) . . ?
C65 C70 N2 119.3(3) . . ?
C65 C70 C69 120.6(4) . . ?
C69 C70 N2 120.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.8(4) . . . . ?
O1 C1 C6 C5 -179.0(3) . . . . ?
O1 C1 C6 C7 1.7(5) . . . . ?
O2 C7 C8 C9 7.6(6) . . . . ?
O2 C7 C8 C13 -172.8(4) . . . . ?
N1 C19 C20 C21 178.1(3) . . . . ?
N1 C22 C23 C24 179.4(3) . . . . ?
N1 C22 C27 C26 -177.0(3) . . . . ?
N1 C22 C27 C28 8.5(5) . . . . ?
C1 O1 C13 C8 -5.5(5) . . . . ?
C1 O1 C13 C12 175.6(3) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C1 C6 C7 O2 171.9(4) . . . . ?
C1 C6 C7 C8 -6.6(5) . . . . ?
C2 C1 C6 C5 1.4(6) . . . . ?
C2 C1 C6 C7 -178.0(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 C14 179.9(4) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
C5 C6 C7 O2 -7.4(6) . . . . ?
C5 C6 C7 C8 174.1(3) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
C6 C7 C8 C9 -173.9(3) . . . . ?
C6 C7 C8 C13 5.8(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C7 C8 C9 C15 -1.6(6) . . . . ?
C7 C8 C13 O1 0.2(5) . . . . ?
C7 C8 C13 C12 178.9(3) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C9 C8 C13 O1 179.8(3) . . . . ?
C9 C8 C13 C12 -1.4(5) . . . . ?
C9 C10 C11 C12 -2.0(5) . . . . ?
C9 C10 C11 C16 178.6(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C10 C11 C16 C17 169.1(3) . . . . ?
C10 C11 C16 C21 -11.4(5) . . . . ?
C11 C12 C13 O1 -178.9(3) . . . . ?
C11 C12 C13 C8 2.2(5) . . . . ?
C11 C16 C17 C18 178.5(3) . . . . ?
C11 C16 C21 C20 -178.7(3) . . . . ?
C12 C11 C16 C17 -10.3(5) . . . . ?
C12 C11 C16 C21 169.2(3) . . . . ?
C13 O1 C1 C2 -175.7(3) . . . . ?
C13 O1 C1 C6 4.6(5) . . . . ?
C13 C8 C9 C10 -1.1(5) . . . . ?
C13 C8 C9 C15 178.8(3) . . . . ?
C14 C5 C6 C1 179.5(3) . . . . ?
C14 C5 C6 C7 -1.2(6) . . . . ?
C15 C9 C10 C11 -177.0(3) . . . . ?
C16 C11 C12 C13 178.9(3) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C16 C21 C20 0.8(6) . . . . ?
C17 C18 C19 N1 -178.3(3) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 N1 C22 C23 -0.2(5) . . . . ?
C19 N1 C22 C27 -178.3(3) . . . . ?
C19 N1 C34 C29 177.2(3) . . . . ?
C19 N1 C34 C33 -2.8(5) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C21 C16 C17 C18 -1.0(6) . . . . ?
C22 N1 C19 C18 -77.9(5) . . . . ?
C22 N1 C19 C20 104.1(4) . . . . ?
C22 N1 C34 C29 -21.5(5) . . . . ?
C22 N1 C34 C33 158.6(3) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C22 C27 C28 C29 -32.8(5) . . . . ?
C22 C27 C28 C35 -159.0(4) . . . . ?
C22 C27 C28 C36 82.6(4) . . . . ?
C23 C22 C27 C26 4.9(5) . . . . ?
C23 C22 C27 C28 -169.6(3) . . . . ?
C23 C24 C25 C26 1.9(6) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C22 -4.1(6) . . . . ?
C25 C26 C27 C28 170.3(4) . . . . ?
C26 C27 C28 C29 153.0(3) . . . . ?
C26 C27 C28 C35 26.8(5) . . . . ?
C26 C27 C28 C36 -91.6(4) . . . . ?
C27 C22 C23 C24 -2.4(5) . . . . ?
C27 C28 C29 C30 -153.1(4) . . . . ?
C27 C28 C29 C34 32.0(5) . . . . ?
C28 C29 C30 C31 -173.0(4) . . . . ?
C28 C29 C34 N1 -6.8(5) . . . . ?
C28 C29 C34 C33 173.1(3) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C29 C34 N1 178.0(4) . . . . ?
C30 C29 C34 C33 -2.0(6) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C32 C33 C34 N1 -179.4(4) . . . . ?
C32 C33 C34 C29 0.6(6) . . . . ?
C34 N1 C19 C18 83.6(4) . . . . ?
C34 N1 C19 C20 -94.4(4) . . . . ?
C34 N1 C22 C23 -161.3(3) . . . . ?
C34 N1 C22 C27 20.5(5) . . . . ?
C34 C29 C30 C31 2.0(7) . . . . ?
C35 C28 C29 C30 -27.4(6) . . . . ?
C35 C28 C29 C34 157.7(3) . . . . ?
C36 C28 C29 C30 91.6(4) . . . . ?
C36 C28 C29 C34 -83.3(4) . . . . ?
O3 C37 C38 C39 -178.5(3) . . . . ?
O3 C37 C42 C41 176.7(3) . . . . ?
O3 C37 C42 C43 -4.7(6) . . . . ?
O4 C43 C44 C45 -1.6(6) . . . . ?
O4 C43 C44 C49 178.4(4) . . . . ?
N2 C55 C56 C57 -177.2(3) . . . . ?
N2 C58 C59 C60 179.8(3) . . . . ?
N2 C58 C63 C62 -178.6(3) . . . . ?
N2 C58 C63 C64 9.2(5) . . . . ?
C37 O3 C49 C44 2.3(5) . . . . ?
C37 O3 C49 C48 -177.7(3) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C37 C42 C43 O4 -174.8(4) . . . . ?
C37 C42 C43 C44 4.0(5) . . . . ?
C38 C37 C42 C41 -3.0(6) . . . . ?
C38 C37 C42 C43 175.6(4) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C39 C40 C41 C50 177.7(4) . . . . ?
C40 C41 C42 C37 2.5(6) . . . . ?
C40 C41 C42 C43 -176.0(4) . . . . ?
C41 C42 C43 O4 3.7(6) . . . . ?
C41 C42 C43 C44 -177.5(3) . . . . ?
C42 C37 C38 C39 1.1(7) . . . . ?
C42 C43 C44 C45 179.7(3) . . . . ?
C42 C43 C44 C49 -0.4(5) . . . . ?
C43 C44 C45 C46 -178.0(3) . . . . ?
C43 C44 C45 C51 2.6(6) . . . . ?
C43 C44 C49 O3 -2.8(5) . . . . ?
C43 C44 C49 C48 177.2(4) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C45 C44 C49 O3 177.2(3) . . . . ?
C45 C44 C49 C48 -2.8(6) . . . . ?
C45 C46 C47 C48 -1.2(5) . . . . ?
C45 C46 C47 C52 179.3(3) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C46 C47 C52 C53 158.4(3) . . . . ?
C46 C47 C52 C57 -20.9(5) . . . . ?
C47 C48 C49 O3 -178.4(3) . . . . ?
C47 C48 C49 C44 1.6(6) . . . . ?
C47 C52 C53 C54 -178.3(3) . . . . ?
C47 C52 C57 C56 178.6(3) . . . . ?
C48 C47 C52 C53 -21.0(5) . . . . ?
C48 C47 C52 C57 159.7(3) . . . . ?
C49 O3 C37 C38 -178.7(3) . . . . ?
C49 O3 C37 C42 1.6(5) . . . . ?
C49 C44 C45 C46 2.1(6) . . . . ?
C49 C44 C45 C51 -177.3(3) . . . . ?
C50 C41 C42 C37 -175.5(3) . . . . ?
C50 C41 C42 C43 5.9(6) . . . . ?
C51 C45 C46 C47 179.3(3) . . . . ?
C52 C47 C48 C49 180.0(3) . . . . ?
C52 C53 C54 C55 0.0(5) . . . . ?
C53 C52 C57 C56 -0.8(5) . . . . ?
C53 C54 C55 N2 177.5(3) . . . . ?
C53 C54 C55 C56 -1.4(5) . . . . ?
C54 C55 C56 C57 1.7(6) . . . . ?
C55 N2 C58 C59 5.3(5) . . . . ?
C55 N2 C58 C63 -174.2(3) . . . . ?
C55 N2 C70 C65 172.9(3) . . . . ?
C55 N2 C70 C69 -7.2(5) . . . . ?
C55 C56 C57 C52 -0.6(6) . . . . ?
C57 C52 C53 C54 1.1(5) . . . . ?
C58 N2 C55 C54 99.1(4) . . . . ?
C58 N2 C55 C56 -82.1(4) . . . . ?
C58 N2 C70 C65 -23.7(5) . . . . ?
C58 N2 C70 C69 156.3(3) . . . . ?
C58 C59 C60 C61 -1.1(6) . . . . ?
C58 C63 C64 C65 -35.3(4) . . . . ?
C58 C63 C64 C71 -160.4(3) . . . . ?
C58 C63 C64 C72 80.4(4) . . . . ?
C59 C58 C63 C62 1.9(5) . . . . ?
C59 C58 C63 C64 -170.3(3) . . . . ?
C59 C60 C61 C62 1.8(6) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C61 C62 C63 C58 -1.2(5) . . . . ?
C61 C62 C63 C64 170.7(3) . . . . ?
C62 C63 C64 C65 152.9(3) . . . . ?
C62 C63 C64 C71 27.8(5) . . . . ?
C62 C63 C64 C72 -91.4(4) . . . . ?
C63 C58 C59 C60 -0.8(5) . . . . ?
C63 C64 C65 C66 -150.9(3) . . . . ?
C63 C64 C65 C70 34.0(5) . . . . ?
C64 C65 C66 C67 -172.9(4) . . . . ?
C64 C65 C70 N2 -6.6(5) . . . . ?
C64 C65 C70 C69 173.4(3) . . . . ?
C65 C66 C67 C68 -1.0(6) . . . . ?
C66 C65 C70 N2 178.1(3) . . . . ?
C66 C65 C70 C69 -1.9(5) . . . . ?
C66 C67 C68 C69 -0.5(6) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C68 C69 C70 N2 -179.5(3) . . . . ?
C68 C69 C70 C65 0.5(6) . . . . ?
C70 N2 C55 C54 -97.6(4) . . . . ?
C70 N2 C55 C56 81.3(5) . . . . ?
C70 N2 C58 C59 -158.2(3) . . . . ?
C70 N2 C58 C63 22.3(5) . . . . ?
C70 C65 C66 C67 2.2(6) . . . . ?
C71 C64 C65 C66 -25.9(5) . . . . ?
C71 C64 C65 C70 159.1(4) . . . . ?
C72 C64 C65 C66 92.4(4) . . . . ?
C72 C64 C65 C70 -82.6(4) . . . . ?

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

data_ry-4017
_database_code_depnum_ccdc_archive 'CCDC 2032966'
loop_
_audit_author_name
_audit_author_address
'ran you'
;SiChuan University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H27 N O2'
_chemical_formula_sum            'C35 H27 N O2'
_chemical_formula_weight         493.57
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.25345(19)
_cell_length_b                   34.5061(6)
_cell_length_c                   8.13039(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.251(2)
_cell_angle_gamma                90
_cell_volume                     2492.31(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    296.82(11)
_cell_measurement_theta_max      71.2880
_cell_measurement_theta_min      3.8350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69285
_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    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.466
_diffrn_reflns_theta_min         4.978
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.82(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -17.00   1.00    1.44    --  -35.10 -57.00  60.00   87
  2  ω    -54.00  33.00   1.00    1.44    --  -35.10  57.00   0.00   87
  3  ω     23.00  90.00   1.00    1.44    --   35.10-125.00-150.00   67
  4  ω    -33.00  54.00   1.00    1.44    --   35.10 -57.00  90.00   87
  5  ω    -33.00  54.00   1.00    1.44    --   35.10 -57.00 -90.00   87
  6  ω     17.00 104.00   1.00    1.44    --   35.10  57.00 -90.00   87
  7  ω     37.00 110.00   1.00    5.75    --  106.90 -94.00-180.00   73
  8  ω     87.00 175.00   1.00    5.75    --  106.90  61.00-180.00   88
  9  ω     78.00 176.00   1.00    5.75    --  106.90  77.00  60.00   98
 10  ω     39.00 127.00   1.00    5.75    --  106.90 -61.00 120.00   88
 11  ω    100.00 178.00   1.00    5.75    --  106.90 111.00   0.00   78
 12  ω     37.00 110.00   1.00    5.75    --  106.90 -94.00  90.00   73
 13  ω     87.00 175.00   1.00    5.75    --  106.90  61.00  90.00   88
 14  ω     37.00 110.00   1.00    5.75    --  106.90 -94.00 -30.00   73
 15  ω     17.00  52.00   1.00    1.44    --   35.10  57.00-180.00   35
 16  ω     13.00 106.00   1.00    1.44    --   35.10  38.00  30.00   93
;
_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      -0.1258804000
_diffrn_orient_matrix_UB_12      -0.0304824000
_diffrn_orient_matrix_UB_13      -0.0239919000
_diffrn_orient_matrix_UB_21      -0.1172009000
_diffrn_orient_matrix_UB_22      0.0305905000
_diffrn_orient_matrix_UB_23      -0.0888322000
_diffrn_orient_matrix_UB_31      0.0220847000
_diffrn_orient_matrix_UB_32      -0.0113462000
_diffrn_orient_matrix_UB_33      -0.1745885000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4021
_reflns_number_total             4765
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.054
_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)+(0.0965P)²+0.4767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C011(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.82647(18) 0.52314(4) 0.31162(18) 0.0578(4) Uani 1 1 d . . . . .
O002 O 0.7287(2) 0.50466(5) -0.20552(19) 0.0689(4) Uani 1 1 d . . . . .
N003 N 0.35467(18) 0.34124(5) 0.7122(2) 0.0494(4) Uani 1 1 d . . . . .
C004 C 0.7356(2) 0.49305(5) 0.2363(3) 0.0484(4) Uani 1 1 d . . . . .
C005 C 0.2005(2) 0.33219(5) 0.6542(2) 0.0445(4) Uani 1 1 d . . . . .
C006 C 0.1338(2) 0.31124(5) 0.7608(3) 0.0476(4) Uani 1 1 d . . . . .
C007 C 0.4184(2) 0.36497(6) 0.6048(2) 0.0478(4) Uani 1 1 d . . . . .
C008 C 0.7052(2) 0.48526(6) 0.0631(2) 0.0486(4) Uani 1 1 d . . . . .
C009 C 0.7664(2) 0.50967(6) -0.0504(3) 0.0506(4) Uani 1 1 d . . . . .
C00A C 0.8754(2) 0.53921(5) 0.0393(3) 0.0489(4) Uani 1 1 d . . . . .
C00B C 0.4502(2) 0.32016(5) 0.8470(2) 0.0477(4) Uani 1 1 d . . . . .
C00C C 0.5339(2) 0.41254(6) 0.3941(2) 0.0493(4) Uani 1 1 d . . . . .
C00D C 0.4710(2) 0.42843(6) 0.5157(3) 0.0519(4) Uani 1 1 d . . . . .
H00D H 0.4683 0.4552 0.5276 0.062 Uiso 1 1 calc R . . . .
C00E C 0.5933(2) 0.43786(6) 0.2803(2) 0.0498(4) Uani 1 1 d . . . . .
C00F C 0.4125(2) 0.40485(6) 0.6193(2) 0.0506(4) Uani 1 1 d . . . . .
H00F H 0.3691 0.4158 0.6986 0.061 Uiso 1 1 calc R . . . .
C00G C 0.9006(2) 0.54397(6) 0.2160(3) 0.0523(5) Uani 1 1 d . . . . .
C00H C 0.3889(2) 0.29841(5) 0.9559(2) 0.0498(4) Uani 1 1 d . . . . .
C00I C 0.6788(2) 0.47026(6) 0.3455(2) 0.0500(4) Uani 1 1 d . . . . .
H00I H 0.6981 0.4767 0.4607 0.060 Uiso 1 1 calc R . . . .
C00J C 0.9604(2) 0.56245(6) -0.0445(3) 0.0537(5) Uani 1 1 d . . . . .
C00K C 0.5384(2) 0.37234(6) 0.3806(3) 0.0545(5) Uani 1 1 d . . . . .
H00K H 0.5805 0.3612 0.3006 0.065 Uiso 1 1 calc R . . . .
C00L C 0.1150(2) 0.34364(6) 0.4915(3) 0.0546(5) Uani 1 1 d . . . . .
H00L H 0.1593 0.3579 0.4216 0.065 Uiso 1 1 calc R . . . .
C00M C 0.4810(2) 0.34879(6) 0.4850(3) 0.0539(5) Uani 1 1 d . . . . .
H00M H 0.4845 0.3220 0.4745 0.065 Uiso 1 1 calc R . . . .
C00N C 0.5632(2) 0.42934(6) 0.1049(3) 0.0578(5) Uani 1 1 d . . . . .
H00N H 0.5063 0.4076 0.0602 0.069 Uiso 1 1 calc R . . . .
C00O C 0.6170(2) 0.45280(7) -0.0007(3) 0.0576(5) Uani 1 1 d . . . . .
H00O H 0.5943 0.4470 -0.1169 0.069 Uiso 1 1 calc R . . . .
C00P C 0.2223(2) 0.30256(7) 0.9438(3) 0.0574(5) Uani 1 1 d . . . . .
C00Q C 1.0035(3) 0.57030(6) 0.3104(3) 0.0635(6) Uani 1 1 d . . . . .
H00Q H 1.0161 0.5733 0.4273 0.076 Uiso 1 1 calc R . . . .
C00R C 1.0651(3) 0.58793(6) 0.0540(3) 0.0621(5) Uani 1 1 d . . . . .
H00R H 1.1229 0.6028 0.0008 0.075 Uiso 1 1 calc R . . . .
C00S C 0.6062(2) 0.32106(7) 0.8754(3) 0.0635(6) Uani 1 1 d . . . . .
H00S H 0.6478 0.3364 0.8064 0.076 Uiso 1 1 calc R . . . .
C00T C -0.0352(3) 0.33380(8) 0.4343(3) 0.0676(6) Uani 1 1 d . . . . .
H00T H -0.0920 0.3417 0.3261 0.081 Uiso 1 1 calc R . . . .
C00U C -0.0175(2) 0.30161(7) 0.6976(3) 0.0600(5) Uani 1 1 d . . . . .
H00U H -0.0633 0.2874 0.7664 0.072 Uiso 1 1 calc R . . . .
C00V C -0.1015(2) 0.31243(8) 0.5359(3) 0.0703(6) Uani 1 1 d . . . . .
H00V H -0.2023 0.3053 0.4960 0.084 Uiso 1 1 calc R . . . .
C00W C 1.0869(3) 0.59204(7) 0.2283(3) 0.0677(6) Uani 1 1 d . . . . .
H00W H 1.1580 0.6095 0.2901 0.081 Uiso 1 1 calc R . . . .
C00X C 0.4858(3) 0.27630(7) 1.0829(3) 0.0682(6) Uani 1 1 d . . . . .
H00X H 0.4458 0.2609 1.1534 0.082 Uiso 1 1 calc R . . . .
C00Y C 0.9409(3) 0.56019(7) -0.2336(3) 0.0676(6) Uani 1 1 d . . . . .
H00A H 0.9494 0.5337 -0.2657 0.101 Uiso 1 1 calc GR . . . .
H00B H 1.0174 0.5754 -0.2620 0.101 Uiso 1 1 calc GR . . . .
H00C H 0.8435 0.5700 -0.2941 0.101 Uiso 1 1 calc GR . . . .
C00Z C 0.6989(3) 0.29935(9) 1.0048(3) 0.0799(8) Uani 1 1 d . . . . .
H00Z H 0.8026 0.3002 1.0225 0.096 Uiso 1 1 calc R . . . .
C010 C 0.6396(3) 0.27649(9) 1.1075(3) 0.0837(8) Uani 1 1 d . . . . .
H010 H 0.7021 0.2613 1.1928 0.100 Uiso 1 1 calc R . . . .
C011 C 0.2061(3) 0.33822(11) 1.0522(3) 0.0928(10) Uani 1 1 d . . . . .
H01A H 0.2432 0.3608 1.0083 0.139 Uiso 1 1 calc GR . . . .
H01B H 0.2632 0.3341 1.1691 0.139 Uiso 1 1 calc GR . . . .
H01C H 0.1020 0.3419 1.0465 0.139 Uiso 1 1 calc GR . . . .
C012 C 0.1618(4) 0.26728(12) 1.0152(5) 0.1200(15) Uani 1 1 d . . . . .
H01D H 0.0550 0.2698 0.9952 0.180 Uiso 1 1 calc GR . . . .
H01E H 0.2092 0.2654 1.1361 0.180 Uiso 1 1 calc GR . . . .
H01F H 0.1832 0.2443 0.9594 0.180 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C004 1.368(2) . ?
O001 C00G 1.375(2) . ?
O002 C009 1.223(2) . ?
N003 C005 1.406(2) . ?
N003 C007 1.438(2) . ?
N003 C00B 1.403(2) . ?
C004 C008 1.383(3) . ?
C004 C00I 1.393(3) . ?
C005 C006 1.398(2) . ?
C005 C00L 1.395(3) . ?
C006 C00P 1.514(3) . ?
C006 C00U 1.389(3) . ?
C007 C00F 1.383(3) . ?
C007 C00M 1.383(3) . ?
C008 C009 1.475(3) . ?
C008 C00O 1.398(3) . ?
C009 C00A 1.475(3) . ?
C00A C00G 1.399(3) . ?
C00A C00J 1.423(3) . ?
C00B C00H 1.397(3) . ?
C00B C00S 1.397(3) . ?
C00C C00D 1.392(3) . ?
C00C C00E 1.485(3) . ?
C00C C00K 1.393(3) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.386(3) . ?
C00E C00I 1.387(3) . ?
C00E C00N 1.405(3) . ?
C00F H00F 0.9300 . ?
C00G C00Q 1.383(3) . ?
C00H C00P 1.524(3) . ?
C00H C00X 1.391(3) . ?
C00I H00I 0.9300 . ?
C00J C00R 1.385(3) . ?
C00J C00Y 1.499(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.384(3) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.379(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.371(3) . ?
C00O H00O 0.9300 . ?
C00P C011 1.545(4) . ?
C00P C012 1.521(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.376(3) . ?
C00R H00R 0.9300 . ?
C00R C00W 1.382(3) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.378(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.374(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.378(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C010 1.380(4) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.371(4) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?

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
C004 O001 C00G 119.03(15) . . ?
C005 N003 C007 118.19(15) . . ?
C00B N003 C005 120.33(15) . . ?
C00B N003 C007 119.57(15) . . ?
O001 C004 C008 121.82(17) . . ?
O001 C004 C00I 115.92(17) . . ?
C008 C004 C00I 122.24(18) . . ?
C006 C005 N003 119.31(17) . . ?
C00L C005 N003 120.55(16) . . ?
C00L C005 C006 120.13(18) . . ?
C005 C006 C00P 120.00(17) . . ?
C00U C006 C005 117.96(19) . . ?
C00U C006 C00P 121.86(18) . . ?
C00F C007 N003 118.81(17) . . ?
C00M C007 N003 121.44(17) . . ?
C00M C007 C00F 119.72(17) . . ?
C004 C008 C009 121.48(18) . . ?
C004 C008 C00O 117.71(17) . . ?
C00O C008 C009 120.79(18) . . ?
O002 C009 C008 121.08(19) . . ?
O002 C009 C00A 124.43(18) . . ?
C008 C009 C00A 114.48(17) . . ?
C00G C00A C009 118.88(17) . . ?
C00G C00A C00J 118.01(19) . . ?
C00J C00A C009 123.08(18) . . ?
C00H C00B N003 119.64(17) . . ?
C00S C00B N003 120.92(17) . . ?
C00S C00B C00H 119.44(19) . . ?
C00D C00C C00E 120.77(18) . . ?
C00D C00C C00K 118.42(18) . . ?
C00K C00C C00E 120.81(17) . . ?
C00C C00D H00D 119.6 . . ?
C00F C00D C00C 120.81(18) . . ?
C00F C00D H00D 119.6 . . ?
C00I C00E C00C 120.51(17) . . ?
C00I C00E C00N 119.07(17) . . ?
C00N C00E C00C 120.42(18) . . ?
C007 C00F C00D 120.07(17) . . ?
C007 C00F H00F 120.0 . . ?
C00D C00F H00F 120.0 . . ?
O001 C00G C00A 123.58(18) . . ?
O001 C00G C00Q 113.87(18) . . ?
C00Q C00G C00A 122.55(18) . . ?
C00B C00H C00P 119.46(17) . . ?
C00X C00H C00B 118.3(2) . . ?
C00X C00H C00P 122.02(18) . . ?
C004 C00I H00I 120.4 . . ?
C00E C00I C004 119.22(18) . . ?
C00E C00I H00I 120.4 . . ?
C00A C00J C00Y 122.5(2) . . ?
C00R C00J C00A 118.18(19) . . ?
C00R C00J C00Y 119.29(19) . . ?
C00C C00K H00K 119.6 . . ?
C00M C00K C00C 120.75(18) . . ?
C00M C00K H00K 119.6 . . ?
C005 C00L H00L 120.0 . . ?
C00T C00L C005 120.1(2) . . ?
C00T C00L H00L 120.0 . . ?
C007 C00M C00K 120.22(18) . . ?
C007 C00M H00M 119.9 . . ?
C00K C00M H00M 119.9 . . ?
C00E C00N H00N 119.7 . . ?
C00O C00N C00E 120.59(19) . . ?
C00O C00N H00N 119.7 . . ?
C008 C00O H00O 119.4 . . ?
C00N C00O C008 121.12(19) . . ?
C00N C00O H00O 119.4 . . ?
C006 C00P C00H 109.97(15) . . ?
C006 C00P C011 106.92(19) . . ?
C006 C00P C012 112.2(2) . . ?
C00H C00P C011 107.20(19) . . ?
C012 C00P C00H 111.9(2) . . ?
C012 C00P C011 108.4(2) . . ?
C00G C00Q H00Q 120.6 . . ?
C00W C00Q C00G 118.8(2) . . ?
C00W C00Q H00Q 120.6 . . ?
C00J C00R H00R 118.8 . . ?
C00W C00R C00J 122.4(2) . . ?
C00W C00R H00R 118.8 . . ?
C00B C00S H00S 119.7 . . ?
C00Z C00S C00B 120.5(2) . . ?
C00Z C00S H00S 119.7 . . ?
C00L C00T H00T 119.8 . . ?
C00V C00T C00L 120.4(2) . . ?
C00V C00T H00T 119.8 . . ?
C006 C00U H00U 119.0 . . ?
C00V C00U C006 121.9(2) . . ?
C00V C00U H00U 119.0 . . ?
C00T C00V C00U 119.4(2) . . ?
C00T C00V H00V 120.3 . . ?
C00U C00V H00V 120.3 . . ?
C00Q C00W C00R 120.1(2) . . ?
C00Q C00W H00W 120.0 . . ?
C00R C00W H00W 120.0 . . ?
C00H C00X H00X 119.0 . . ?
C010 C00X C00H 122.0(2) . . ?
C010 C00X H00X 119.0 . . ?
C00J C00Y H00A 109.5 . . ?
C00J C00Y H00B 109.5 . . ?
C00J C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00S C00Z H00Z 119.7 . . ?
C010 C00Z C00S 120.5(2) . . ?
C010 C00Z H00Z 119.7 . . ?
C00X C010 H010 120.4 . . ?
C00Z C010 C00X 119.1(2) . . ?
C00Z C010 H010 120.4 . . ?
C00P C011 H01A 109.5 . . ?
C00P C011 H01B 109.5 . . ?
C00P C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
C00P C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-05-07
_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 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_ry-4014
_database_code_depnum_ccdc_archive 'CCDC 2032964'
loop_
_audit_author_name
_audit_author_address
'ran you'
;SiChuan University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N O2'
_chemical_formula_sum            'C34 H25 N O2'
_chemical_formula_weight         479.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.77120(17)
_cell_length_b                   15.2854(2)
_cell_length_c                   16.9918(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.1656(16)
_cell_angle_gamma                90
_cell_volume                     2498.00(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    296.1(8)
_cell_measurement_theta_max      71.2420
_cell_measurement_theta_min      4.5400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68920
_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    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.676
_diffrn_reflns_theta_min         3.918
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.1(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  33.00   1.00    2.96    --  -35.23  57.00 150.00   87
  2  ω     -3.00 108.00   1.00    2.96    --   35.23  19.00  60.00  111
  3  ω      7.00 104.00   1.00    2.96    --   35.23  77.00 -30.00   97
  4  ω     23.00  90.00   1.00    2.96    --   35.23-125.00-150.00   67
  5  ω     38.00 108.00   1.00    2.96    --   35.23-153.00 -71.00   70
  6  ω      1.00  76.00   1.00    2.96    --   35.23 -99.00 -90.00   75
  7  ω     36.00 113.00   1.00   11.84    --  106.90-111.00 -30.00   77
  8  ω     35.00 133.00   1.00   11.84    --  106.90 -30.00-180.00   98
  9  ω     38.00 136.00   1.00   11.84    --  106.90 -77.00 -30.00   98
 10  ω     37.00 110.00   1.00   11.84    --  106.90 -94.00 150.00   73
 11  ω     35.00 152.00   1.00   11.84    --  106.90 -15.00  60.00  117
 12  ω    100.00 178.00   1.00   11.84    --  106.90 111.00-120.00   78
 13  ω     87.00 177.00   1.00   11.84    --  106.90  45.00  60.00   90
 14  ω   -104.00 -17.00   1.00    2.96    --  -35.23 -57.00-180.00   87
 15  ω     17.00 104.00   1.00    2.96    --   35.23  57.00 120.00   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      0.0127985000
_diffrn_orient_matrix_UB_12      -0.0771809000
_diffrn_orient_matrix_UB_13      -0.0565943000
_diffrn_orient_matrix_UB_21      0.0231135000
_diffrn_orient_matrix_UB_22      -0.0630231000
_diffrn_orient_matrix_UB_23      0.0718361000
_diffrn_orient_matrix_UB_31      -0.1580175000
_diffrn_orient_matrix_UB_32      -0.0153864000
_diffrn_orient_matrix_UB_33      -0.0105509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3824
_reflns_number_total             4782
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.047
_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)+(0.1329P)²+0.2071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.21587(16) 0.92489(9) 0.45311(9) 0.0631(4) Uani 1 1 d . . . . .
N002 N 0.81232(17) 0.51605(11) 0.63823(11) 0.0572(4) Uani 1 1 d . . . . .
O003 O 0.31552(19) 1.14200(10) 0.59387(10) 0.0767(5) Uani 1 1 d . . . . .
C004 C 0.8256(2) 0.35779(12) 0.64677(10) 0.0511(4) Uani 1 1 d . . . . .
C005 C 0.3645(2) 0.99515(12) 0.56420(11) 0.0522(4) Uani 1 1 d . . . . .
C006 C 0.9575(2) 0.52408(13) 0.65274(10) 0.0512(4) Uani 1 1 d . . . . .
C007 C 0.1730(2) 1.07659(12) 0.48240(12) 0.0539(5) Uani 1 1 d . . . . .
C008 C 0.1405(2) 1.00061(12) 0.43703(11) 0.0535(5) Uani 1 1 d . . . . .
C009 C 0.7488(2) 0.43555(13) 0.64710(10) 0.0514(4) Uani 1 1 d . . . . .
C00A C 0.3242(2) 0.92310(12) 0.51539(11) 0.0522(4) Uani 1 1 d . . . . .
C00B C 0.5811(2) 0.75031(13) 0.60390(12) 0.0555(5) Uani 1 1 d . . . . .
C00C C 0.9693(2) 0.36223(13) 0.62341(12) 0.0560(5) Uani 1 1 d . . . . .
C00D C 0.7296(2) 0.59426(12) 0.62765(12) 0.0542(5) Uani 1 1 d . . . . .
C00E C 0.2869(2) 1.07789(12) 0.55045(12) 0.0558(5) Uani 1 1 d . . . . .
C00F C 1.0387(2) 0.44875(14) 0.65060(11) 0.0549(5) Uani 1 1 d . . . . .
C00G C 1.0213(2) 0.60541(15) 0.66801(12) 0.0620(5) Uani 1 1 d . . . . .
H00G H 0.9667 0.6551 0.6687 0.074 Uiso 1 1 calc R . . . .
C00H C 0.5056(2) 0.83492(13) 0.59032(12) 0.0549(5) Uani 1 1 d . . . . .
C00I C 0.3936(2) 0.84336(13) 0.52868(12) 0.0574(5) Uani 1 1 d . . . . .
H00I H 0.3645 0.7957 0.4959 0.069 Uiso 1 1 calc R . . . .
C00J C 0.4788(2) 0.98595(14) 0.62540(12) 0.0603(5) Uani 1 1 d . . . . .
H00J H 0.5081 1.0335 0.6582 0.072 Uiso 1 1 calc R . . . .
C00K C 0.6789(2) 0.62270(14) 0.55125(12) 0.0618(5) Uani 1 1 d . . . . .
H00K H 0.6946 0.5898 0.5076 0.074 Uiso 1 1 calc R . . . .
C00L C 0.6304(2) 0.71978(14) 0.68044(12) 0.0626(5) Uani 1 1 d . . . . .
H00L H 0.6143 0.7521 0.7243 0.075 Uiso 1 1 calc R . . . .
C00M C 0.6046(2) 0.70026(14) 0.53913(12) 0.0631(5) Uani 1 1 d . . . . .
H00M H 0.5702 0.7190 0.4873 0.076 Uiso 1 1 calc R . . . .
C00N C 0.7034(2) 0.64182(14) 0.69259(13) 0.0626(5) Uani 1 1 d . . . . .
H00N H 0.7347 0.6216 0.7442 0.075 Uiso 1 1 calc R . . . .
C00O C 0.7615(2) 0.27991(14) 0.65956(13) 0.0649(5) Uani 1 1 d . . . . .
H00O H 0.8122 0.2283 0.6608 0.078 Uiso 1 1 calc R . . . .
C00P C 0.0311(3) 0.99724(16) 0.37375(13) 0.0675(6) Uani 1 1 d . . . . .
H00P H 0.0121 0.9461 0.3442 0.081 Uiso 1 1 calc R . . . .
C00Q C 0.5490(2) 0.90795(14) 0.63826(12) 0.0609(5) Uani 1 1 d . . . . .
H00Q H 0.6259 0.9035 0.6790 0.073 Uiso 1 1 calc R . . . .
C00R C 0.0897(3) 1.15044(14) 0.46073(14) 0.0662(6) Uani 1 1 d . . . . .
H00R H 0.1093 1.2023 0.4891 0.079 Uiso 1 1 calc R . . . .
C00S C 1.1641(2) 0.61328(18) 0.68210(15) 0.0727(6) Uani 1 1 d . . . . .
H00S H 1.2055 0.6680 0.6912 0.087 Uiso 1 1 calc R . . . .
C00T C 0.5499(3) 0.35142(17) 0.66766(16) 0.0732(6) Uani 1 1 d . . . . .
H00T H 0.4570 0.3492 0.6733 0.088 Uiso 1 1 calc R . . . .
C00U C 1.1818(2) 0.45913(18) 0.66674(16) 0.0772(7) Uani 1 1 d . . . . .
H00U H 1.2376 0.4098 0.6669 0.093 Uiso 1 1 calc R . . . .
C00V C 0.6104(2) 0.43107(15) 0.65654(14) 0.0655(5) Uani 1 1 d . . . . .
H00V H 0.5582 0.4821 0.6554 0.079 Uiso 1 1 calc R . . . .
C00W C -0.0197(3) 1.14736(15) 0.39865(15) 0.0724(6) Uani 1 1 d . . . . .
H00W H -0.0746 1.1968 0.3855 0.087 Uiso 1 1 calc R . . . .
C00X C 0.6257(3) 0.27554(16) 0.67049(16) 0.0742(6) Uani 1 1 d . . . . .
H00X H 0.5858 0.2221 0.6796 0.089 Uiso 1 1 calc R . . . .
C00Y C -0.0497(3) 1.07063(17) 0.35489(13) 0.0711(6) Uani 1 1 d . . . . .
H00Y H -0.1246 1.0689 0.3127 0.085 Uiso 1 1 calc R . . . .
C00Z C 1.2449(3) 0.5394(2) 0.68254(18) 0.0867(8) Uani 1 1 d . . . . .
H00Z H 1.3413 0.5437 0.6934 0.104 Uiso 1 1 calc R . . . .
C010 C 0.9464(3) 0.36106(16) 0.53101(13) 0.0705(6) Uani 1 1 d . . . . .
H01A H 0.9010 0.3076 0.5116 0.106 Uiso 1 1 calc GR . . . .
H01B H 1.0345 0.3650 0.5137 0.106 Uiso 1 1 calc GR . . . .
H01C H 0.8894 0.4099 0.5103 0.106 Uiso 1 1 calc GR . . . .
C011 C 1.0591(3) 0.28342(17) 0.65583(19) 0.0854(8) Uani 1 1 d . . . . .
H01D H 1.0753 0.2845 0.7132 0.128 Uiso 1 1 calc GR . . . .
H01E H 1.1463 0.2861 0.6374 0.128 Uiso 1 1 calc GR . . . .
H01F H 1.0117 0.2303 0.6372 0.128 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C008 1.373(2) . ?
O001 C00A 1.359(2) . ?
N002 C006 1.401(3) . ?
N002 C009 1.398(3) . ?
N002 C00D 1.437(2) . ?
O003 C00E 1.229(2) . ?
C004 C009 1.407(2) . ?
C004 C00C 1.526(3) . ?
C004 C00O 1.380(3) . ?
C005 C00A 1.393(3) . ?
C005 C00E 1.472(2) . ?
C005 C00J 1.392(3) . ?
C006 C00F 1.402(3) . ?
C006 C00G 1.395(3) . ?
C007 C008 1.399(3) . ?
C007 C00E 1.457(3) . ?
C007 C00R 1.403(3) . ?
C008 C00P 1.377(3) . ?
C009 C00V 1.391(3) . ?
C00A C00I 1.394(2) . ?
C00B C00H 1.487(2) . ?
C00B C00L 1.386(3) . ?
C00B C00M 1.392(3) . ?
C00C C00F 1.521(3) . ?
C00C C010 1.546(3) . ?
C00C C011 1.534(3) . ?
C00D C00K 1.376(3) . ?
C00D C00N 1.382(3) . ?
C00F C00U 1.386(3) . ?
C00G H00G 0.9300 . ?
C00G C00S 1.379(3) . ?
C00H C00I 1.380(3) . ?
C00H C00Q 1.403(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.374(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.386(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.385(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00X 1.373(3) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.377(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00W 1.364(4) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.376(4) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.381(3) . ?
C00T C00X 1.372(3) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.379(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.392(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A O001 C008 119.25(15) . . ?
C006 N002 C00D 118.62(16) . . ?
C009 N002 C006 120.87(15) . . ?
C009 N002 C00D 119.66(16) . . ?
C009 C004 C00C 118.67(17) . . ?
C00O C004 C009 118.06(19) . . ?
C00O C004 C00C 122.91(17) . . ?
C00A C005 C00E 120.09(18) . . ?
C00J C005 C00A 118.04(17) . . ?
C00J C005 C00E 121.87(18) . . ?
N002 C006 C00F 118.90(18) . . ?
C00G C006 N002 121.08(17) . . ?
C00G C006 C00F 120.01(19) . . ?
C008 C007 C00E 121.07(17) . . ?
C008 C007 C00R 117.3(2) . . ?
C00R C007 C00E 121.62(19) . . ?
O001 C008 C007 121.89(18) . . ?
O001 C008 C00P 116.04(18) . . ?
C00P C008 C007 122.07(18) . . ?
N002 C009 C004 119.70(17) . . ?
C00V C009 N002 120.99(17) . . ?
C00V C009 C004 119.30(19) . . ?
O001 C00A C005 123.19(16) . . ?
O001 C00A C00I 115.71(17) . . ?
C005 C00A C00I 121.10(18) . . ?
C00L C00B C00H 121.29(17) . . ?
C00L C00B C00M 118.58(17) . . ?
C00M C00B C00H 120.13(17) . . ?
C004 C00C C010 106.78(17) . . ?
C004 C00C C011 111.44(18) . . ?
C00F C00C C004 109.94(15) . . ?
C00F C00C C010 107.18(17) . . ?
C00F C00C C011 112.19(19) . . ?
C011 C00C C010 109.06(18) . . ?
C00K C00D N002 118.80(18) . . ?
C00K C00D C00N 120.05(17) . . ?
C00N C00D N002 121.13(18) . . ?
O003 C00E C005 122.27(19) . . ?
O003 C00E C007 123.26(18) . . ?
C007 C00E C005 114.47(16) . . ?
C006 C00F C00C 119.86(17) . . ?
C00U C00F C006 117.2(2) . . ?
C00U C00F C00C 122.69(19) . . ?
C006 C00G H00G 119.5 . . ?
C00S C00G C006 121.0(2) . . ?
C00S C00G H00G 119.5 . . ?
C00I C00H C00B 120.28(18) . . ?
C00I C00H C00Q 118.97(17) . . ?
C00Q C00H C00B 120.72(18) . . ?
C00A C00I H00I 119.9 . . ?
C00H C00I C00A 120.16(18) . . ?
C00H C00I H00I 119.9 . . ?
C005 C00J H00J 119.4 . . ?
C00Q C00J C005 121.25(18) . . ?
C00Q C00J H00J 119.4 . . ?
C00D C00K H00K 119.9 . . ?
C00D C00K C00M 120.14(18) . . ?
C00M C00K H00K 119.9 . . ?
C00B C00L H00L 119.5 . . ?
C00N C00L C00B 120.93(18) . . ?
C00N C00L H00L 119.5 . . ?
C00B C00M H00M 119.7 . . ?
C00K C00M C00B 120.50(18) . . ?
C00K C00M H00M 119.7 . . ?
C00D C00N C00L 119.75(18) . . ?
C00D C00N H00N 120.1 . . ?
C00L C00N H00N 120.1 . . ?
C004 C00O H00O 118.7 . . ?
C00X C00O C004 122.7(2) . . ?
C00X C00O H00O 118.7 . . ?
C008 C00P H00P 120.5 . . ?
C00Y C00P C008 119.1(2) . . ?
C00Y C00P H00P 120.5 . . ?
C00H C00Q H00Q 119.8 . . ?
C00J C00Q C00H 120.44(18) . . ?
C00J C00Q H00Q 119.8 . . ?
C007 C00R H00R 119.5 . . ?
C00W C00R C007 121.0(2) . . ?
C00W C00R H00R 119.5 . . ?
C00G C00S H00S 120.3 . . ?
C00Z C00S C00G 119.4(2) . . ?
C00Z C00S H00S 120.3 . . ?
C00V C00T H00T 119.7 . . ?
C00X C00T H00T 119.7 . . ?
C00X C00T C00V 120.6(2) . . ?
C00F C00U H00U 118.6 . . ?
C00Z C00U C00F 122.8(2) . . ?
C00Z C00U H00U 118.6 . . ?
C009 C00V H00V 119.8 . . ?
C00T C00V C009 120.5(2) . . ?
C00T C00V H00V 119.8 . . ?
C00R C00W H00W 119.8 . . ?
C00R C00W C00Y 120.30(19) . . ?
C00Y C00W H00W 119.8 . . ?
C00O C00X H00X 120.6 . . ?
C00T C00X C00O 118.8(2) . . ?
C00T C00X H00X 120.6 . . ?
C00P C00Y C00W 120.3(2) . . ?
C00P C00Y H00Y 119.9 . . ?
C00W C00Y H00Y 119.9 . . ?
C00S C00Z C00U 119.5(2) . . ?
C00S C00Z H00Z 120.2 . . ?
C00U C00Z H00Z 120.2 . . ?
C00C C010 H01A 109.5 . . ?
C00C C010 H01B 109.5 . . ?
C00C C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00C C011 H01D 109.5 . . ?
C00C C011 H01E 109.5 . . ?
C00C C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-06-08
_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 1.766
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_ry-4005-150k
_database_code_depnum_ccdc_archive 'CCDC 2032963'
loop_
_audit_author_name
_audit_author_address
'ran you'
;SiChuan University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H27 N O2'
_chemical_formula_sum            'C35 H27 N O2'
_chemical_formula_weight         493.57
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2312(5)
_cell_length_b                   10.2169(7)
_cell_length_c                   14.6844(8)
_cell_angle_alpha                76.439(5)
_cell_angle_beta                 87.971(5)
_cell_angle_gamma                67.260(6)
_cell_volume                     1239.33(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.1950
_cell_measurement_theta_min      5.0770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74608
_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    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9294
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.501
_diffrn_reflns_theta_min         4.834
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  64.00   1.00    3.82    --   35.23 -77.00-120.00   98
  2  ω     17.00 104.00   1.00    3.82    --   35.23  57.00  90.00   87
  3  ω    -34.00  64.00   1.00    3.82    --   35.23 -77.00  30.00   98
  4  ω     17.00 104.00   1.00    3.82    --   35.23  57.00-180.00   87
  5  ω    -34.00  64.00   1.00    3.82    --   35.23 -77.00 -30.00   98
  6  ω     17.00 104.00   1.00    3.82    --   35.23  57.00 -60.00   87
  7  ω     23.00  90.00   1.00    3.82    --   35.23-125.00-180.00   67
  8  ω     37.00 110.00   1.00   15.28    --  106.90 -94.00-180.00   73
  9  ω     39.00 127.00   1.00   15.28    --  106.90 -61.00  30.00   88
 10  ω     37.00 127.00   1.00   15.28    --  106.90 -45.00 120.00   90
 11  ω     36.00 113.00   1.00   15.28    --  106.90-111.00 -30.00   77
 12  ω     36.00 113.00   1.00   15.28    --  106.90-111.00 120.00   77
 13  ω     37.00 110.00   1.00   15.28    --  106.90 -94.00 -90.00   73
 14  ω     35.00 133.00   1.00   15.28    --  106.90 -30.00 120.00   98
 15  ω     35.00 152.00   1.00   15.28    --  106.90 -15.00 -90.00  117
 16  ω     36.00 113.00   1.00   15.28    --  106.90-111.00  60.00   77
 17  ω     87.00 175.00   1.00   15.28    --  106.90  61.00  90.00   88
 18  ω     35.00 133.00   1.00   15.28    --  106.90 -30.00   0.00   98
 19  ω     39.00  89.00   1.00   15.28    --  106.90 -61.00 -90.00   50
;
_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      -0.1331562000
_diffrn_orient_matrix_UB_12      0.0374024000
_diffrn_orient_matrix_UB_13      0.0676869000
_diffrn_orient_matrix_UB_21      -0.0121294000
_diffrn_orient_matrix_UB_22      -0.1480140000
_diffrn_orient_matrix_UB_23      0.0061971000
_diffrn_orient_matrix_UB_31      0.1224354000
_diffrn_orient_matrix_UB_32      -0.0710689000
_diffrn_orient_matrix_UB_33      0.0840907000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3748
_reflns_number_total             4641
_reflns_odcompleteness_completeness 98.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.040
_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)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C00H(H00H), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010)
2.b Idealised Me refined as rotating group:
 C00Z(H00B,H00C,H00F), C011(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.30133(15) 0.40825(14) 0.93324(9) 0.0283(3) Uani 1 1 d . . . . .
O002 O 0.15328(19) 0.68841(17) 1.10732(10) 0.0428(4) Uani 1 1 d . . . . .
N003 N 0.81144(17) 0.76078(16) 0.49043(10) 0.0251(3) Uani 1 1 d . . . . .
C004 C 0.46452(19) 0.66438(18) 0.81192(11) 0.0241(3) Uani 1 1 d . . . . .
C005 C 0.33688(19) 0.52980(19) 0.91648(12) 0.0241(3) Uani 1 1 d . . . . .
C006 C 0.2937(2) 0.62864(19) 0.97400(12) 0.0256(4) Uani 1 1 d . . . . .
C007 C 0.1694(2) 0.4714(2) 1.07113(12) 0.0268(4) Uani 1 1 d . . . . .
C008 C 0.74961(19) 0.78843(17) 0.39876(12) 0.0233(3) Uani 1 1 d . . . . .
C009 C 0.55204(19) 0.68749(19) 0.72681(11) 0.0243(4) Uani 1 1 d . . . . .
C00A C 0.6452(2) 0.57183(18) 0.68869(12) 0.0254(4) Uani 1 1 d . . . . .
H00A H 0.6514 0.4779 0.7163 0.030 Uiso 1 1 calc R . . . .
C00B C 0.72162(19) 0.73442(19) 0.56891(12) 0.0246(3) Uani 1 1 d . . . . .
C00C C 0.2214(2) 0.3792(2) 1.01049(12) 0.0276(4) Uani 1 1 d . . . . .
C00D C 0.41953(19) 0.54676(18) 0.83640(11) 0.0238(3) Uani 1 1 d . . . . .
H00D H 0.4444 0.4794 0.7995 0.029 Uiso 1 1 calc R . . . .
C00E C 0.4266(2) 0.76195(18) 0.87082(12) 0.0265(4) Uani 1 1 d . . . . .
H00E H 0.4591 0.8395 0.8560 0.032 Uiso 1 1 calc R . . . .
C00F C 0.3427(2) 0.74730(19) 0.94990(12) 0.0273(4) Uani 1 1 d . . . . .
C00G C 0.82882(19) 0.83582(17) 0.32300(12) 0.0238(3) Uani 1 1 d . . . . .
C00H C 0.7290(2) 0.59427(19) 0.61010(12) 0.0260(4) Uani 1 1 d . . . . .
H00H H 0.7897 0.5160 0.5851 0.031 Uiso 1 1 calc R . . . .
C00I C 0.9740(2) 0.72450(18) 0.50512(12) 0.0239(4) Uani 1 1 d . . . . .
C00J C 1.0546(2) 0.77734(18) 0.43272(12) 0.0240(4) Uani 1 1 d . . . . .
C00K C 0.9591(2) 0.88404(19) 0.34414(12) 0.0255(4) Uani 1 1 d . . . . .
C00L C 0.0870(2) 0.4326(2) 1.14822(12) 0.0323(4) Uani 1 1 d . . . . .
H00L H 0.0500 0.4935 1.1893 0.039 Uiso 1 1 calc R . . . .
C00M C 0.5581(2) 0.7881(2) 0.29129(13) 0.0302(4) Uani 1 1 d . . . . .
H00M H 0.4654 0.7769 0.2805 0.036 Uiso 1 1 calc R . . . .
C00N C 0.2011(2) 0.6048(2) 1.05540(12) 0.0287(4) Uani 1 1 d . . . . .
C00O C 0.1948(2) 0.2510(2) 1.02493(14) 0.0338(4) Uani 1 1 d . . . . .
H00O H 0.2301 0.1906 0.9835 0.041 Uiso 1 1 calc R . . . .
C00P C 0.5439(2) 0.82770(19) 0.68340(13) 0.0282(4) Uani 1 1 d . . . . .
H00P H 0.4811 0.9067 0.7071 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.6283(2) 0.85038(19) 0.60562(12) 0.0292(4) Uani 1 1 d . . . . .
H00Q H 0.6222 0.9442 0.5779 0.035 Uiso 1 1 calc R . . . .
C00R C 1.0553(2) 0.6369(2) 0.59077(12) 0.0288(4) Uani 1 1 d . . . . .
H00R H 1.0019 0.6021 0.6391 0.035 Uiso 1 1 calc R . . . .
C00S C 0.0606(2) 0.3060(2) 1.16351(14) 0.0375(4) Uani 1 1 d . . . . .
H00S H 0.0065 0.2811 1.2149 0.045 Uiso 1 1 calc R . . . .
C00T C 1.2150(2) 0.6021(2) 0.60353(14) 0.0320(4) Uani 1 1 d . . . . .
H00T H 1.2684 0.5440 0.6605 0.038 Uiso 1 1 calc R . . . .
C00U C 0.7762(2) 0.8474(2) 0.23299(13) 0.0295(4) Uani 1 1 d . . . . .
H00U H 0.8324 0.8712 0.1824 0.035 Uiso 1 1 calc R . . . .
C00V C 0.6119(2) 0.76841(19) 0.38258(13) 0.0278(4) Uani 1 1 d . . . . .
H00V H 0.5566 0.7420 0.4329 0.033 Uiso 1 1 calc R . . . .
C00W C 0.1153(3) 0.2152(2) 1.10166(15) 0.0388(5) Uani 1 1 d . . . . .
H00W H 0.0979 0.1292 1.1123 0.047 Uiso 1 1 calc R . . . .
C00X C 0.6415(2) 0.8243(2) 0.21652(13) 0.0320(4) Uani 1 1 d . . . . .
H00X H 0.6079 0.8332 0.1556 0.038 Uiso 1 1 calc R . . . .
C00Y C 1.2151(2) 0.7400(2) 0.44779(14) 0.0303(4) Uani 1 1 d . . . . .
H00Y H 1.2696 0.7744 0.4000 0.036 Uiso 1 1 calc R . . . .
C00Z C 1.0606(2) 0.8970(2) 0.26092(13) 0.0358(4) Uani 1 1 d . . . . .
H00B H 1.1089 0.8039 0.2454 0.054 Uiso 1 1 calc GR . . . .
H00C H 1.1408 0.9270 0.2771 0.054 Uiso 1 1 calc GR . . . .
H00F H 0.9961 0.9681 0.2079 0.054 Uiso 1 1 calc GR . . . .
C010 C 1.2959(2) 0.6529(2) 0.53229(14) 0.0332(4) Uani 1 1 d . . . . .
H010 H 1.4032 0.6290 0.5410 0.040 Uiso 1 1 calc R . . . .
C011 C 0.3107(3) 0.8567(2) 1.00925(14) 0.0377(4) Uani 1 1 d . . . . .
H01A H 0.1995 0.9126 1.0072 0.057 Uiso 1 1 calc GR . . . .
H01B H 0.3635 0.9211 0.9854 0.057 Uiso 1 1 calc GR . . . .
H01C H 0.3487 0.8060 1.0729 0.057 Uiso 1 1 calc GR . . . .
C012 C 0.8803(2) 1.0358(2) 0.36592(14) 0.0329(4) Uani 1 1 d . . . . .
H01D H 0.8176 1.1050 0.3117 0.049 Uiso 1 1 calc GR . . . .
H01E H 0.9599 1.0666 0.3821 0.049 Uiso 1 1 calc GR . . . .
H01F H 0.8143 1.0303 0.4175 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C005 1.370(2) . ?
O001 C00C 1.368(2) . ?
O002 C00N 1.223(2) . ?
N003 C008 1.403(2) . ?
N003 C00B 1.431(2) . ?
N003 C00I 1.411(2) . ?
C004 C009 1.486(2) . ?
C004 C00D 1.385(2) . ?
C004 C00E 1.406(2) . ?
C005 C006 1.399(3) . ?
C005 C00D 1.392(2) . ?
C006 C00F 1.418(2) . ?
C006 C00N 1.474(2) . ?
C007 C00C 1.387(3) . ?
C007 C00L 1.406(2) . ?
C007 C00N 1.468(3) . ?
C008 C00G 1.404(2) . ?
C008 C00V 1.400(2) . ?
C009 C00A 1.393(2) . ?
C009 C00P 1.399(2) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.390(2) . ?
C00B C00H 1.394(2) . ?
C00B C00Q 1.383(3) . ?
C00C C00O 1.391(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.384(2) . ?
C00F C011 1.510(3) . ?
C00G C00K 1.530(2) . ?
C00G C00U 1.387(3) . ?
C00H H00H 0.9300 . ?
C00I C00J 1.401(2) . ?
C00I C00R 1.402(3) . ?
C00J C00K 1.527(2) . ?
C00J C00Y 1.391(2) . ?
C00K C00Z 1.526(2) . ?
C00K C012 1.543(2) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.374(3) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.388(3) . ?
C00M C00X 1.381(3) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.378(3) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.384(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.385(3) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.393(3) . ?
C00T H00T 0.9300 . ?
C00T C010 1.382(3) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.391(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.386(3) . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
C00Z H00F 0.9600 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?

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
C00C O001 C005 119.22(14) . . ?
C008 N003 C00B 120.13(13) . . ?
C008 N003 C00I 118.69(14) . . ?
C00I N003 C00B 119.43(13) . . ?
C00D C004 C009 121.68(16) . . ?
C00D C004 C00E 118.04(15) . . ?
C00E C004 C009 120.27(15) . . ?
O001 C005 C006 123.35(15) . . ?
O001 C005 C00D 113.83(15) . . ?
C00D C005 C006 122.82(16) . . ?
C005 C006 C00F 117.31(16) . . ?
C005 C006 C00N 119.03(16) . . ?
C00F C006 C00N 123.66(16) . . ?
C00C C007 C00L 118.19(17) . . ?
C00C C007 C00N 120.66(16) . . ?
C00L C007 C00N 121.15(17) . . ?
N003 C008 C00G 118.88(14) . . ?
C00V C008 N003 120.88(15) . . ?
C00V C008 C00G 120.24(15) . . ?
C00A C009 C004 121.65(15) . . ?
C00A C009 C00P 118.16(16) . . ?
C00P C009 C004 120.19(16) . . ?
C009 C00A H00A 119.4 . . ?
C00H C00A C009 121.17(15) . . ?
C00H C00A H00A 119.4 . . ?
C00H C00B N003 121.38(16) . . ?
C00Q C00B N003 119.06(15) . . ?
C00Q C00B C00H 119.55(15) . . ?
O001 C00C C007 122.42(16) . . ?
O001 C00C C00O 115.99(16) . . ?
C007 C00C C00O 121.59(17) . . ?
C004 C00D C005 119.76(16) . . ?
C004 C00D H00D 120.1 . . ?
C005 C00D H00D 120.1 . . ?
C004 C00E H00E 118.6 . . ?
C00F C00E C004 122.71(15) . . ?
C00F C00E H00E 118.6 . . ?
C006 C00F C011 122.26(16) . . ?
C00E C00F C006 119.31(16) . . ?
C00E C00F C011 118.40(16) . . ?
C008 C00G C00K 117.87(15) . . ?
C00U C00G C008 118.15(15) . . ?
C00U C00G C00K 123.76(15) . . ?
C00A C00H C00B 119.78(16) . . ?
C00A C00H H00H 120.1 . . ?
C00B C00H H00H 120.1 . . ?
C00J C00I N003 119.17(15) . . ?
C00J C00I C00R 119.76(16) . . ?
C00R C00I N003 121.07(15) . . ?
C00I C00J C00K 118.08(15) . . ?
C00Y C00J C00I 118.66(16) . . ?
C00Y C00J C00K 123.04(15) . . ?
C00G C00K C012 107.93(14) . . ?
C00J C00K C00G 108.07(13) . . ?
C00J C00K C012 107.62(14) . . ?
C00Z C00K C00G 112.14(14) . . ?
C00Z C00K C00J 112.69(15) . . ?
C00Z C00K C012 108.20(15) . . ?
C007 C00L H00L 119.6 . . ?
C00S C00L C007 120.79(18) . . ?
C00S C00L H00L 119.6 . . ?
C00V C00M H00M 119.9 . . ?
C00X C00M H00M 119.9 . . ?
C00X C00M C00V 120.29(16) . . ?
O002 C00N C006 123.48(17) . . ?
O002 C00N C007 121.30(17) . . ?
C007 C00N C006 115.22(16) . . ?
C00C C00O H00O 120.6 . . ?
C00W C00O C00C 118.88(18) . . ?
C00W C00O H00O 120.6 . . ?
C009 C00P H00P 119.6 . . ?
C00Q C00P C009 120.86(16) . . ?
C00Q C00P H00P 119.6 . . ?
C00B C00Q C00P 120.46(15) . . ?
C00B C00Q H00Q 119.8 . . ?
C00P C00Q H00Q 119.8 . . ?
C00I C00R H00R 119.9 . . ?
C00T C00R C00I 120.11(17) . . ?
C00T C00R H00R 119.9 . . ?
C00L C00S H00S 120.2 . . ?
C00L C00S C00W 119.65(18) . . ?
C00W C00S H00S 120.2 . . ?
C00R C00T H00T 119.7 . . ?
C010 C00T C00R 120.56(17) . . ?
C010 C00T H00T 119.7 . . ?
C00G C00U H00U 119.2 . . ?
C00G C00U C00X 121.64(17) . . ?
C00X C00U H00U 119.2 . . ?
C008 C00V H00V 120.1 . . ?
C00M C00V C008 119.85(16) . . ?
C00M C00V H00V 120.1 . . ?
C00O C00W C00S 120.89(18) . . ?
C00O C00W H00W 119.6 . . ?
C00S C00W H00W 119.6 . . ?
C00M C00X C00U 119.51(16) . . ?
C00M C00X H00X 120.2 . . ?
C00U C00X H00X 120.2 . . ?
C00J C00Y H00Y 119.2 . . ?
C010 C00Y C00J 121.67(17) . . ?
C010 C00Y H00Y 119.2 . . ?
C00K C00Z H00B 109.5 . . ?
C00K C00Z H00C 109.5 . . ?
C00K C00Z H00F 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
H00B C00Z H00F 109.5 . . ?
H00C C00Z H00F 109.5 . . ?
C00T C010 C00Y 119.24(17) . . ?
C00T C010 H010 120.4 . . ?
C00Y C010 H010 120.4 . . ?
C00F C011 H01A 109.5 . . ?
C00F C011 H01B 109.5 . . ?
C00F C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00K C012 H01D 109.5 . . ?
C00K C012 H01E 109.5 . . ?
C00K C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-06-19
_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 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.823
