# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_201711217
_database_code_depnum_ccdc_archive 'CCDC 1886994'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 O5'
_chemical_formula_sum            'C35 H32 O5'
_chemical_formula_weight         532.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N1O5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.5346(3)
_cell_length_b                   10.6065(3)
_cell_length_c                   15.8593(5)
_cell_angle_alpha                98.139(2)
_cell_angle_beta                 106.093(3)
_cell_angle_gamma                106.176(3)
_cell_volume                     1437.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6430
_cell_measurement_theta_min      4.7430
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.468
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -108.00  -32.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000    0.0000 152

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -15.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  150.0000 174

#__ type_ start__ end____ width___ exp.time_
  3 omega -108.00  -32.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -90.0000 152

#__ type_ start__ end____ width___ exp.time_
  4 omega -103.00   -5.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -90.0000 196

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  110.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  120.0000 106

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00   74.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000  -60.0000 220

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  110.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 106

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   17.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   49.00   77.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00   90.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega  -27.00   14.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega   61.00  106.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00  109.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00   93.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
 15 omega   28.00   63.00   0.5000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 16 omega   70.00   96.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega  103.00  166.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 126

#__ type_ start__ end____ width___ exp.time_
 18 omega   67.00  174.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 214

#__ type_ start__ end____ width___ exp.time_
 19 omega   63.00  112.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   90.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 21 omega   51.00   85.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00  108.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 132

#__ type_ start__ end____ width___ exp.time_
 23 omega   47.00  104.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00  127.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 168

#__ type_ start__ end____ width___ exp.time_
 25 omega   42.00   72.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 26 omega   91.00  169.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 156

#__ type_ start__ end____ width___ exp.time_
 27 omega   77.00  124.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  109.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 29 omega   51.00   87.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 30 omega   62.00   89.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 31 omega  135.00  176.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 32 omega   95.00  123.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0661396000
_diffrn_orient_matrix_UB_12      0.1420596000
_diffrn_orient_matrix_UB_13      -0.0146725000
_diffrn_orient_matrix_UB_21      0.0357766000
_diffrn_orient_matrix_UB_22      0.0620127000
_diffrn_orient_matrix_UB_23      0.1006621000
_diffrn_orient_matrix_UB_31      0.1618037000
_diffrn_orient_matrix_UB_32      -0.0144173000
_diffrn_orient_matrix_UB_33      0.0219605000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3985
_reflns_number_total             5142
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+0.1440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C23(H23), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C34(H34A,H34B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_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
C1 C 0.10672(19) 0.94373(19) 0.16254(14) 0.0499(4) Uani 1 1 d . . . . .
C2 C 0.2076(2) 1.0521(2) 0.14538(18) 0.0651(6) Uani 1 1 d . . . . .
H2 H 0.2441 1.1375 0.1839 0.078 Uiso 1 1 calc R . . . .
C3 C 0.2528(3) 1.0314(3) 0.0706(2) 0.0793(7) Uani 1 1 d . . . . .
H3 H 0.3190 1.1036 0.0582 0.095 Uiso 1 1 calc R . . . .
C4 C 0.2010(3) 0.9056(3) 0.0144(2) 0.0822(7) Uani 1 1 d . . . . .
H4 H 0.2325 0.8925 -0.0357 0.099 Uiso 1 1 calc R . . . .
C5 C 0.1018(3) 0.7977(2) 0.03202(15) 0.0631(5) Uani 1 1 d . . . . .
H5 H 0.0684 0.7121 -0.0058 0.076 Uiso 1 1 calc R . . . .
C6 C 0.05143(19) 0.81601(18) 0.10575(12) 0.0471(4) Uani 1 1 d . . . . .
C7 C -0.05823(18) 0.70134(17) 0.12660(11) 0.0430(4) Uani 1 1 d . . . . .
H7 H -0.0367 0.6184 0.1086 0.052 Uiso 1 1 calc R . . . .
C8 C -0.2282(2) 0.68061(19) 0.07296(12) 0.0490(4) Uani 1 1 d . . . . .
H8A H -0.2943 0.6347 0.1038 0.059 Uiso 1 1 calc R . . . .
H8B H -0.2402 0.7684 0.0727 0.059 Uiso 1 1 calc R . . . .
C9 C -0.2822(2) 0.60063(19) -0.02289(13) 0.0505(4) Uani 1 1 d . . . . .
C10 C -0.4283(2) 0.60467(18) -0.08748(13) 0.0520(4) Uani 1 1 d . . . . .
C11 C -0.4596(3) 0.5601(2) -0.17946(15) 0.0676(6) Uani 1 1 d . . . . .
H11 H -0.3924 0.5252 -0.1998 0.081 Uiso 1 1 calc R . . . .
C12 C -0.5895(3) 0.5675(3) -0.24058(18) 0.0829(7) Uani 1 1 d . . . . .
H12 H -0.6082 0.5399 -0.3022 0.100 Uiso 1 1 calc R . . . .
C13 C -0.6917(3) 0.6152(3) -0.2114(2) 0.0838(8) Uani 1 1 d . . . . .
H13 H -0.7790 0.6206 -0.2531 0.101 Uiso 1 1 calc R . . . .
C14 C -0.6652(3) 0.6549(3) -0.1206(2) 0.0768(7) Uani 1 1 d . . . . .
H14 H -0.7373 0.6831 -0.1011 0.092 Uiso 1 1 calc R . . . .
C15 C -0.5324(2) 0.6535(2) -0.05796(16) 0.0604(5) Uani 1 1 d . . . . .
H15 H -0.5125 0.6848 0.0034 0.073 Uiso 1 1 calc R . . . .
C16 C 0.1002(2) 0.5608(2) 0.38199(13) 0.0549(4) Uani 1 1 d . . . . .
C17 C 0.0733(3) 0.4318(2) 0.39710(16) 0.0657(5) Uani 1 1 d . . . . .
H17 H 0.0613 0.4157 0.4513 0.079 Uiso 1 1 calc R . . . .
C18 C 0.0646(3) 0.3275(2) 0.33066(18) 0.0711(6) Uani 1 1 d . . . . .
H18 H 0.0455 0.2406 0.3399 0.085 Uiso 1 1 calc R . . . .
C19 C 0.0840(3) 0.3514(3) 0.25155(17) 0.0730(6) Uani 1 1 d . . . . .
H19 H 0.0790 0.2811 0.2073 0.088 Uiso 1 1 calc R . . . .
C20 C 0.1111(2) 0.4808(2) 0.23731(15) 0.0628(5) Uani 1 1 d . . . . .
H20 H 0.1250 0.4965 0.1835 0.075 Uiso 1 1 calc R . . . .
C21 C 0.1178(2) 0.5873(2) 0.30200(13) 0.0493(4) Uani 1 1 d . . . . .
C22 C 0.1320(2) 0.72553(19) 0.28474(12) 0.0493(4) Uani 1 1 d . . . . .
H22 H 0.2057 0.7485 0.2522 0.059 Uiso 1 1 calc R . . . .
C23 C -0.02659(18) 0.73052(17) 0.22804(12) 0.0435(4) Uani 1 1 d . . . . .
H23 H -0.1082 0.6634 0.2401 0.052 Uiso 1 1 calc R . . . .
C24 C -0.0226(2) 0.87114(18) 0.26990(12) 0.0487(4) Uani 1 1 d . . . . .
C25 C -0.1791(2) 0.88761(18) 0.25876(12) 0.0502(4) Uani 1 1 d . . . . .
C26 C -0.2294(2) 0.9717(2) 0.20812(15) 0.0612(5) Uani 1 1 d . . . . .
H26 H -0.1636 1.0248 0.1835 0.073 Uiso 1 1 calc R . . . .
C27 C -0.3777(3) 0.9776(3) 0.19362(19) 0.0767(7) Uani 1 1 d . . . . .
H27 H -0.4105 1.0347 0.1593 0.092 Uiso 1 1 calc R . . . .
C28 C -0.4757(3) 0.9001(3) 0.2295(2) 0.0791(7) Uani 1 1 d . . . . .
H28 H -0.5758 0.9027 0.2184 0.095 Uiso 1 1 calc R . . . .
C29 C -0.4255(3) 0.8188(3) 0.2820(2) 0.0750(6) Uani 1 1 d . . . . .
H29 H -0.4909 0.7678 0.3078 0.090 Uiso 1 1 calc R . . . .
C30 C -0.2773(2) 0.8121(2) 0.29684(15) 0.0618(5) Uani 1 1 d . . . . .
H30 H -0.2440 0.7566 0.3325 0.074 Uiso 1 1 calc R . . . .
C31 C 0.1818(2) 0.8389(2) 0.37051(14) 0.0571(5) Uani 1 1 d . . . . .
H31 H 0.2739 0.9109 0.3723 0.069 Uiso 1 1 calc R . . . .
C32 C 0.2164(3) 0.7921(2) 0.45823(15) 0.0738(6) Uani 1 1 d . . . . .
C33 C 0.2064(5) 0.8857(3) 0.53603(18) 0.1173(13) Uani 1 1 d . . . . .
H33A H 0.1046 0.8928 0.5207 0.176 Uiso 1 1 calc GR . . . .
H33B H 0.2817 0.9735 0.5479 0.176 Uiso 1 1 calc GR . . . .
H33C H 0.2264 0.8502 0.5889 0.176 Uiso 1 1 calc GR . . . .
C34 C 0.4301(5) 0.7346(5) 0.5471(3) 0.1423(18) Uani 1 1 d . U . A 1
H34A H 0.3580 0.6500 0.5478 0.171 Uiso 1 1 calc R . . A 1
H34B H 0.4516 0.8004 0.6021 0.171 Uiso 1 1 calc R . . A 1
C35 C 0.5715(6) 0.7153(7) 0.5420(4) 0.214(3) Uani 1 1 d . U . A 1
H35A H 0.5475 0.6383 0.4940 0.320 Uiso 1 1 calc GR . . A 1
H35B H 0.6267 0.7005 0.5982 0.320 Uiso 1 1 calc GR . . A 1
H35C H 0.6347 0.7942 0.5304 0.320 Uiso 1 1 calc GR . . A 1
O1 O 0.06891(16) 0.97475(13) 0.23908(10) 0.0597(4) Uani 1 1 d . . . . .
O2 O -0.21205(18) 0.53184(18) -0.04852(11) 0.0728(4) Uani 1 1 d . . . . .
O3 O 0.1054(2) 0.66237(17) 0.44867(10) 0.0718(4) Uani 1 1 d . . . . .
O4 O 0.05657(16) 0.89139(15) 0.36247(9) 0.0619(4) Uani 1 1 d . . . . .
O5 O 0.3641(2) 0.7811(2) 0.47012(14) 0.0923(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(3) . ?
C1 C6 1.385(3) . ?
C1 O1 1.381(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C7 1.510(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.544(2) . ?
C7 C23 1.521(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.501(3) . ?
C9 C10 1.499(3) . ?
C9 O2 1.218(2) . ?
C10 C11 1.387(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(3) . ?
C16 C21 1.382(3) . ?
C16 O3 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 C22 1.506(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.550(2) . ?
C22 C31 1.543(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.530(2) . ?
C24 C25 1.515(3) . ?
C24 O1 1.436(2) . ?
C24 O4 1.406(2) . ?
C25 C26 1.378(3) . ?
C25 C30 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9800 . ?
C31 C32 1.524(3) . ?
C31 O4 1.435(3) . ?
C32 C33 1.513(4) . ?
C32 O3 1.442(3) . ?
C32 O5 1.408(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.441(7) . ?
C34 O5 1.431(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C6 C1 C2 121.0(2) . . ?
O1 C1 C2 114.83(19) . . ?
O1 C1 C6 124.18(16) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.38(17) . . ?
C1 C6 C7 119.31(16) . . ?
C5 C6 C7 122.29(18) . . ?
C6 C7 H7 108.3 . . ?
C6 C7 C8 110.95(14) . . ?
C6 C7 C23 108.64(14) . . ?
C8 C7 H7 108.3 . . ?
C23 C7 H7 108.3 . . ?
C23 C7 C8 112.18(14) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.08(15) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C10 C9 C8 118.34(16) . . ?
O2 C9 C8 121.83(17) . . ?
O2 C9 C10 119.82(18) . . ?
C11 C10 C9 118.81(19) . . ?
C11 C10 C15 119.17(19) . . ?
C15 C10 C9 122.01(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.5(2) . . ?
C14 C15 H15 120.3 . . ?
C21 C16 C17 121.5(2) . . ?
O3 C16 C17 117.97(19) . . ?
O3 C16 C21 120.46(18) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 117.83(19) . . ?
C16 C21 C22 119.89(18) . . ?
C20 C21 C22 122.14(18) . . ?
C21 C22 H22 109.2 . . ?
C21 C22 C23 111.18(14) . . ?
C21 C22 C31 114.54(16) . . ?
C23 C22 H22 109.2 . . ?
C31 C22 H22 109.2 . . ?
C31 C22 C23 103.23(14) . . ?
C7 C23 C22 114.68(14) . . ?
C7 C23 H23 108.1 . . ?
C7 C23 C24 114.68(14) . . ?
C22 C23 H23 108.1 . . ?
C24 C23 C22 102.78(14) . . ?
C24 C23 H23 108.1 . . ?
C25 C24 C23 115.60(14) . . ?
O1 C24 C23 111.87(14) . . ?
O1 C24 C25 109.57(15) . . ?
O4 C24 C23 104.08(15) . . ?
O4 C24 C25 108.67(15) . . ?
O4 C24 O1 106.48(14) . . ?
C26 C25 C24 121.60(18) . . ?
C26 C25 C30 118.86(19) . . ?
C30 C25 C24 119.48(17) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.3(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C22 C31 H31 109.0 . . ?
C32 C31 C22 114.04(18) . . ?
C32 C31 H31 109.0 . . ?
O4 C31 C22 106.69(14) . . ?
O4 C31 H31 109.0 . . ?
O4 C31 C32 108.95(19) . . ?
C33 C32 C31 113.0(2) . . ?
O3 C32 C31 110.95(17) . . ?
O3 C32 C33 105.3(2) . . ?
O5 C32 C31 102.5(2) . . ?
O5 C32 C33 114.8(2) . . ?
O5 C32 O3 110.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
O5 C34 H34A 110.0 . . ?
O5 C34 H34B 110.0 . . ?
O5 C34 C35 108.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 O1 C24 121.10(14) . . ?
C16 O3 C32 114.28(17) . . ?
C24 O4 C31 107.70(15) . . ?
C32 O5 C34 116.9(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
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C6 C7 C8 95.94(19) . . . . ?
C1 C6 C7 C23 -27.8(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C1 C6 C7 -179.78(16) . . . . ?
C2 C1 O1 C24 -174.31(17) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C1 -2.0(3) . . . . ?
C4 C5 C6 C7 179.2(2) . . . . ?
C5 C6 C7 C8 -85.3(2) . . . . ?
C5 C6 C7 C23 150.96(18) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C1 O1 C24 5.5(3) . . . . ?
C6 C7 C8 C9 81.05(19) . . . . ?
C6 C7 C23 C22 -67.99(18) . . . . ?
C6 C7 C23 C24 50.62(18) . . . . ?
C7 C8 C9 C10 -164.35(15) . . . . ?
C7 C8 C9 O2 16.8(3) . . . . ?
C7 C23 C24 C25 79.81(19) . . . . ?
C7 C23 C24 O1 -46.5(2) . . . . ?
C7 C23 C24 O4 -161.10(14) . . . . ?
C8 C7 C23 C22 168.98(14) . . . . ?
C8 C7 C23 C24 -72.41(18) . . . . ?
C8 C9 C10 C11 164.32(18) . . . . ?
C8 C9 C10 C15 -14.8(3) . . . . ?
C9 C10 C11 C12 -177.4(2) . . . . ?
C9 C10 C15 C14 179.93(19) . . . . ?
C10 C11 C12 C13 -1.9(4) . . . . ?
C11 C10 C15 C14 0.8(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 3.1(4) . . . . ?
C13 C14 C15 C10 -3.2(3) . . . . ?
C15 C10 C11 C12 1.7(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C21 C22 C23 -96.2(2) . . . . ?
C16 C21 C22 C31 20.3(2) . . . . ?
C17 C16 C21 C20 -1.3(3) . . . . ?
C17 C16 C21 C22 174.32(18) . . . . ?
C17 C16 O3 C32 144.23(19) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C19 C20 C21 C22 -174.08(19) . . . . ?
C20 C21 C22 C23 79.3(2) . . . . ?
C20 C21 C22 C31 -164.20(17) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
C21 C16 O3 C32 -37.2(3) . . . . ?
C21 C22 C23 C7 -92.79(18) . . . . ?
C21 C22 C23 C24 142.09(15) . . . . ?
C21 C22 C31 C32 3.1(2) . . . . ?
C21 C22 C31 O4 -117.22(17) . . . . ?
C22 C23 C24 C25 -155.07(15) . . . . ?
C22 C23 C24 O1 78.60(17) . . . . ?
C22 C23 C24 O4 -35.98(17) . . . . ?
C22 C31 C32 C33 -158.6(2) . . . . ?
C22 C31 C32 O3 -40.5(3) . . . . ?
C22 C31 C32 O5 77.2(2) . . . . ?
C22 C31 O4 C24 -27.7(2) . . . . ?
C23 C7 C8 C9 -157.24(15) . . . . ?
C23 C22 C31 C32 124.13(19) . . . . ?
C23 C22 C31 O4 3.80(19) . . . . ?
C23 C24 C25 C26 -114.6(2) . . . . ?
C23 C24 C25 C30 62.5(2) . . . . ?
C23 C24 O1 C1 17.4(2) . . . . ?
C23 C24 O4 C31 40.24(18) . . . . ?
C24 C25 C26 C27 175.4(2) . . . . ?
C24 C25 C30 C29 -175.5(2) . . . . ?
C25 C24 O1 C1 -112.12(18) . . . . ?
C25 C24 O4 C31 163.95(15) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C25 C30 C29 1.7(3) . . . . ?
C26 C27 C28 C29 1.7(4) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C30 C25 C26 C27 -1.7(3) . . . . ?
C31 C22 C23 C7 143.93(15) . . . . ?
C31 C22 C23 C24 18.81(17) . . . . ?
C31 C32 O3 C16 59.2(3) . . . . ?
C31 C32 O5 C34 -178.3(3) . . . . ?
C32 C31 O4 C24 -151.28(16) . . . . ?
C33 C32 O3 C16 -178.2(2) . . . . ?
C33 C32 O5 C34 58.7(4) . . . . ?
C35 C34 O5 C32 173.5(4) . . . . ?
O1 C1 C2 C3 179.8(2) . . . . ?
O1 C1 C6 C5 -178.40(17) . . . . ?
O1 C1 C6 C7 0.4(3) . . . . ?
O1 C24 C25 C26 12.9(2) . . . . ?
O1 C24 C25 C30 -170.05(17) . . . . ?
O1 C24 O4 C31 -78.10(18) . . . . ?
O2 C9 C10 C11 -16.8(3) . . . . ?
O2 C9 C10 C15 164.1(2) . . . . ?
O3 C16 C17 C18 178.80(19) . . . . ?
O3 C16 C21 C20 -179.84(17) . . . . ?
O3 C16 C21 C22 -4.2(3) . . . . ?
O3 C32 O5 C34 -60.1(3) . . . . ?
O4 C24 C25 C26 128.9(2) . . . . ?
O4 C24 C25 C30 -54.1(2) . . . . ?
O4 C24 O1 C1 130.52(17) . . . . ?
O4 C31 C32 C33 -39.5(3) . . . . ?
O4 C31 C32 O3 78.5(2) . . . . ?
O4 C31 C32 O5 -163.71(16) . . . . ?
O5 C32 O3 C16 -53.7(2) . . . . ?

_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_201810410
_database_code_depnum_ccdc_archive 'CCDC 1886997'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-10-24
_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         'C23 H18 O3'
_chemical_formula_sum            'C23 H18 O3'
_chemical_formula_weight         342.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15O3N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.984(2)
_cell_length_b                   10.1319(6)
_cell_length_c                   20.901(4)
_cell_angle_alpha                90
_cell_angle_beta                 135.76(3)
_cell_angle_gamma                90
_cell_volume                     1770.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.2820
_cell_measurement_theta_min      4.3290
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6537
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.039
_diffrn_reflns_theta_max         67.039
_diffrn_reflns_theta_min         4.335
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   19.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00    4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega   58.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   74.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   25.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  173.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega   54.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega  107.00  152.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   90.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   48.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega  148.00  177.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega  103.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 19 omega   67.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -150.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0365119000
_diffrn_orient_matrix_UB_12      -0.1161994000
_diffrn_orient_matrix_UB_13      0.0602325000
_diffrn_orient_matrix_UB_21      0.1769468000
_diffrn_orient_matrix_UB_22      0.0422837000
_diffrn_orient_matrix_UB_23      0.0752865000
_diffrn_orient_matrix_UB_31      -0.0365087000
_diffrn_orient_matrix_UB_32      0.0884506000
_diffrn_orient_matrix_UB_33      0.0431229000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2328
_reflns_number_total             3164
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.0085(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+0.1852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
;
_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
O1 O 0.18860(17) -0.05793(13) 0.44409(10) 0.0652(4) Uani 1 1 d . . . . .
O2 O 0.30637(14) 0.11462(12) 0.43696(8) 0.0562(4) Uani 1 1 d . . . . .
O3 O 0.2607(2) 0.29978(15) 0.32773(12) 0.0847(5) Uani 1 1 d . . . . .
C1 C 0.2367(2) -0.16401(19) 0.42669(14) 0.0601(5) Uani 1 1 d . . . . .
C2 C 0.2723(3) -0.2807(2) 0.47276(17) 0.0767(6) Uani 1 1 d . . . . .
H2 H 0.2634 -0.2862 0.5134 0.092 Uiso 1 1 calc R . . . .
C3 C 0.3212(3) -0.3884(2) 0.45770(19) 0.0862(8) Uani 1 1 d . . . . .
H3 H 0.3454 -0.4669 0.4885 0.103 Uiso 1 1 calc R . . . .
C4 C 0.3346(3) -0.3816(2) 0.39805(19) 0.0799(7) Uani 1 1 d . . . . .
H4 H 0.3680 -0.4549 0.3886 0.096 Uiso 1 1 calc R . . . .
C5 C 0.2982(2) -0.2651(2) 0.35209(16) 0.0677(6) Uani 1 1 d . . . . .
H5 H 0.3071 -0.2605 0.3114 0.081 Uiso 1 1 calc R . . . .
C6 C 0.2487(2) -0.15490(18) 0.36546(13) 0.0563(5) Uani 1 1 d . . . . .
C7 C 0.2043(2) -0.02650(18) 0.31628(12) 0.0522(4) Uani 1 1 d . . . . .
H7 H 0.1795 -0.0356 0.2605 0.063 Uiso 1 1 calc R . . . .
C8 C 0.0668(2) 0.03231(19) 0.29824(12) 0.0538(5) Uani 1 1 d . . . . .
H8A H 0.0242 0.1115 0.2610 0.065 Uiso 1 1 calc R . . . .
H8B H -0.0188 -0.0308 0.2700 0.065 Uiso 1 1 calc R . . . .
C9 C 0.1575(2) 0.06222(18) 0.39661(12) 0.0536(5) Uani 1 1 d . . . . .
C10 C 0.0766(2) 0.1564(2) 0.40875(13) 0.0590(5) Uani 1 1 d . . . . .
C11 C 0.0977(3) 0.2910(2) 0.41045(14) 0.0663(5) Uani 1 1 d . . . . .
H11 H 0.1668 0.3232 0.4077 0.080 Uiso 1 1 calc R . . . .
C12 C 0.0164(3) 0.3780(2) 0.41627(16) 0.0801(7) Uani 1 1 d . . . . .
H12 H 0.0320 0.4684 0.4181 0.096 Uiso 1 1 calc R . . . .
C13 C -0.0869(3) 0.3317(3) 0.41932(19) 0.0939(8) Uani 1 1 d . . . . .
H13 H -0.1424 0.3906 0.4224 0.113 Uiso 1 1 calc R . . . .
C14 C -0.1087(4) 0.1978(3) 0.4178(2) 0.1054(10) Uani 1 1 d . . . . .
H14 H -0.1782 0.1663 0.4204 0.127 Uiso 1 1 calc R . . . .
C15 C -0.0271(3) 0.1102(3) 0.41237(18) 0.0836(7) Uani 1 1 d . . . . .
H15 H -0.0422 0.0198 0.4112 0.100 Uiso 1 1 calc R . . . .
C16 C 0.3331(2) 0.07819(18) 0.38262(12) 0.0521(4) Uani 1 1 d . . . . .
H16 H 0.4399 0.0397 0.4216 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3140(2) 0.1959(2) 0.33037(13) 0.0599(5) Uani 1 1 d . . . . .
C18 C 0.3513(2) 0.1759(2) 0.27636(14) 0.0633(5) Uani 1 1 d . . . . .
C19 C 0.2781(4) 0.2574(3) 0.20311(18) 0.0977(8) Uani 1 1 d . . . . .
H19 H 0.2098 0.3235 0.1895 0.117 Uiso 1 1 calc R . . . .
C20 C 0.3046(5) 0.2423(4) 0.1494(2) 0.1211(12) Uani 1 1 d . . . . .
H20 H 0.2530 0.2977 0.0993 0.145 Uiso 1 1 calc R . . . .
C21 C 0.4044(4) 0.1482(4) 0.1684(2) 0.1091(11) Uani 1 1 d . . . . .
H21 H 0.4237 0.1399 0.1328 0.131 Uiso 1 1 calc R . . . .
C22 C 0.4766(4) 0.0655(4) 0.2405(2) 0.1124(11) Uani 1 1 d . . . . .
H22 H 0.5443 -0.0005 0.2534 0.135 Uiso 1 1 calc R . . . .
C23 C 0.4505(3) 0.0786(3) 0.29501(19) 0.0911(8) Uani 1 1 d . . . . .
H23 H 0.5001 0.0214 0.3440 0.109 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.385(2) . ?
O1 C9 1.441(2) . ?
O2 C9 1.421(2) . ?
O2 C16 1.432(2) . ?
O3 C17 1.212(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.390(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 C7 1.500(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.524(2) . ?
C7 C16 1.537(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(3) . ?
C9 C10 1.506(3) . ?
C10 C11 1.383(3) . ?
C10 C15 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.520(3) . ?
C17 C18 1.496(3) . ?
C18 C19 1.367(3) . ?
C18 C23 1.368(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.347(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C9 115.19(15) . . ?
C9 O2 C16 109.38(13) . . ?
O1 C1 C6 121.82(17) . . ?
C2 C1 O1 117.3(2) . . ?
C2 C1 C6 120.9(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 117.97(17) . . ?
C5 C6 C1 118.35(19) . . ?
C5 C6 C7 123.67(19) . . ?
C6 C7 H7 113.0 . . ?
C6 C7 C8 107.36(15) . . ?
C6 C7 C16 110.28(15) . . ?
C8 C7 H7 113.0 . . ?
C8 C7 C16 99.33(14) . . ?
C16 C7 H7 113.0 . . ?
C7 C8 H8A 112.1 . . ?
C7 C8 H8B 112.1 . . ?
H8A C8 H8B 109.7 . . ?
C9 C8 C7 98.33(15) . . ?
C9 C8 H8A 112.1 . . ?
C9 C8 H8B 112.1 . . ?
O1 C9 C8 110.21(15) . . ?
O1 C9 C10 107.41(15) . . ?
O2 C9 O1 108.17(15) . . ?
O2 C9 C8 104.79(15) . . ?
O2 C9 C10 110.45(15) . . ?
C10 C9 C8 115.63(16) . . ?
C11 C10 C9 120.08(18) . . ?
C15 C10 C9 120.56(19) . . ?
C15 C10 C11 119.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.3(2) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O2 C16 C7 104.06(14) . . ?
O2 C16 H16 110.1 . . ?
O2 C16 C17 111.34(15) . . ?
C7 C16 H16 110.1 . . ?
C17 C16 C7 110.88(15) . . ?
C17 C16 H16 110.1 . . ?
O3 C17 C16 121.15(19) . . ?
O3 C17 C18 121.05(19) . . ?
C18 C17 C16 117.63(17) . . ?
C19 C18 C17 117.6(2) . . ?
C19 C18 C23 118.9(2) . . ?
C23 C18 C17 123.4(2) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 119.7(3) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?

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 -179.75(19) . . . . ?
O1 C1 C6 C5 179.73(17) . . . . ?
O1 C1 C6 C7 -1.3(3) . . . . ?
O1 C9 C10 C11 149.77(18) . . . . ?
O1 C9 C10 C15 -34.4(3) . . . . ?
O2 C9 C10 C11 32.0(2) . . . . ?
O2 C9 C10 C15 -152.2(2) . . . . ?
O2 C16 C17 O3 -9.5(3) . . . . ?
O2 C16 C17 C18 175.13(15) . . . . ?
O3 C17 C18 C19 -20.9(3) . . . . ?
O3 C17 C18 C23 161.1(2) . . . . ?
C1 O1 C9 O2 -71.81(19) . . . . ?
C1 O1 C9 C8 42.2(2) . . . . ?
C1 O1 C9 C10 168.96(15) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C6 C7 C8 -34.7(2) . . . . ?
C1 C6 C7 C16 72.6(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 C7 178.52(18) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 -178.74(18) . . . . ?
C5 C6 C7 C8 144.21(18) . . . . ?
C5 C6 C7 C16 -108.5(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C7 C8 C9 67.79(17) . . . . ?
C6 C7 C16 O2 -75.15(18) . . . . ?
C6 C7 C16 C17 165.04(15) . . . . ?
C7 C8 C9 O1 -74.32(17) . . . . ?
C7 C8 C9 O2 41.83(17) . . . . ?
C7 C8 C9 C10 163.66(16) . . . . ?
C7 C16 C17 O3 105.8(2) . . . . ?
C7 C16 C17 C18 -69.5(2) . . . . ?
C8 C7 C16 O2 37.38(17) . . . . ?
C8 C7 C16 C17 -82.43(18) . . . . ?
C8 C9 C10 C11 -86.7(2) . . . . ?
C8 C9 C10 C15 89.1(2) . . . . ?
C9 O1 C1 C2 178.22(17) . . . . ?
C9 O1 C1 C6 -1.9(3) . . . . ?
C9 O2 C16 C7 -11.77(18) . . . . ?
C9 O2 C16 C17 107.73(17) . . . . ?
C9 C10 C11 C12 176.27(18) . . . . ?
C9 C10 C15 C14 -176.0(2) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C10 C15 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C10 0.2(5) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
C16 O2 C9 O1 98.39(16) . . . . ?
C16 O2 C9 C8 -19.17(19) . . . . ?
C16 O2 C9 C10 -144.33(15) . . . . ?
C16 C7 C8 C9 -47.00(16) . . . . ?
C16 C17 C18 C19 154.5(2) . . . . ?
C16 C17 C18 C23 -23.5(3) . . . . ?
C17 C18 C19 C20 -178.6(3) . . . . ?
C17 C18 C23 C22 178.9(2) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C22 C23 C18 -0.2(5) . . . . ?
C23 C18 C19 C20 -0.5(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_201809378
_database_code_depnum_ccdc_archive 'CCDC 1886998'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_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         'C35 H32 O4'
_chemical_formula_sum            'C35 H32 O4'
_chemical_formula_weight         516.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15O3N2
_chemical_oxdiff_usercomment     1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.0451(6)
_cell_length_b                   13.1383(6)
_cell_length_c                   17.7650(9)
_cell_angle_alpha                68.945(4)
_cell_angle_beta                 86.325(4)
_cell_angle_gamma                89.998(4)
_cell_volume                     2834.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7040
_cell_measurement_theta_min      3.6200
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21371
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -105.00    1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000    0.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   78.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   12.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega  -36.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   23.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 14 omega   21.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega   83.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega    9.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   58.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   59.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 19 omega   69.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 20 omega   50.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   57.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   42.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 24 omega   44.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   56.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00  134.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 27 omega   46.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega   37.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 30 omega   42.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 31 omega   39.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 32 omega   38.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
 33 omega  123.00  149.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   78.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   58.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 36 omega   40.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega  145.00  170.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   63.00  138.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 39 omega   57.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 40 omega   79.00  149.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 41 omega   36.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -90.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0605161000
_diffrn_orient_matrix_UB_12      0.0243792000
_diffrn_orient_matrix_UB_13      0.0687145000
_diffrn_orient_matrix_UB_21      -0.0812372000
_diffrn_orient_matrix_UB_22      -0.0878806000
_diffrn_orient_matrix_UB_23      0.0053646000
_diffrn_orient_matrix_UB_31      0.0612440000
_diffrn_orient_matrix_UB_32      -0.0864814000
_diffrn_orient_matrix_UB_33      0.0626503000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7559
_reflns_number_total             10123
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00188(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10123
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+0.2586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35
 1.75 with sigma of 0.02
 C34'-C35'
 1.75 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C7'(H7'), C8'(H8'), C10'(H10'), C11'(H11')
3.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C34'(H34C,H34D)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C1'(H1'), C2'(H2'), C3'(H3'),
 C4'(H4'), C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'),
 C19'(H19'), C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'), C25'(H25'),
 C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30'), C31'(H31')
3.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C33'(H33D,H33E,H33F), C35'(H35D,
 H35E,H35F)
;
_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
C1 C 0.85725(15) 1.05020(17) 1.05554(14) 0.0520(5) Uani 1 1 d . . . . .
H1 H 0.9072 1.1002 1.0234 0.062 Uiso 1 1 calc R . . . .
C2 C 0.85798(17) 1.0141(2) 1.13885(15) 0.0604(6) Uani 1 1 d . . . . .
H2 H 0.9084 1.0403 1.1624 0.072 Uiso 1 1 calc R . . . .
C3 C 0.78482(18) 0.9397(2) 1.18728(14) 0.0616(6) Uani 1 1 d . . . . .
H3 H 0.7858 0.9164 1.2432 0.074 Uiso 1 1 calc R . . . .
C4 C 0.70963(16) 0.89925(18) 1.15281(13) 0.0534(5) Uani 1 1 d . . . . .
H4 H 0.6602 0.8486 1.1850 0.064 Uiso 1 1 calc R . . . .
C5 C 0.71000(14) 0.93599(15) 1.06988(12) 0.0435(4) Uani 1 1 d . . . . .
C6 C 0.78205(14) 1.01178(15) 1.01999(12) 0.0439(4) Uani 1 1 d . . . . .
C7 C 0.77010(14) 1.04249(14) 0.93061(12) 0.0437(4) Uani 1 1 d . . . . .
H7 H 0.7046 1.0798 0.9194 0.052 Uiso 1 1 calc R . . . .
C8 C 0.75900(13) 0.93570(14) 0.91318(11) 0.0391(4) Uani 1 1 d . . . . .
H8 H 0.7349 0.9535 0.8589 0.047 Uiso 1 1 calc R . . . .
C9 C 0.68054(13) 0.85331(14) 0.97579(11) 0.0396(4) Uani 1 1 d . . . . .
C10 C 0.84523(13) 0.78443(14) 1.00393(11) 0.0401(4) Uani 1 1 d . . . . .
H10 H 0.8683 0.8146 1.0432 0.048 Uiso 1 1 calc R . . . .
C11 C 0.85908(13) 0.86997(14) 0.91923(11) 0.0390(4) Uani 1 1 d . . . . .
H11 H 0.9191 0.9171 0.9147 0.047 Uiso 1 1 calc R . . . .
C12 C 0.86928(13) 0.81878(15) 0.85524(12) 0.0429(4) Uani 1 1 d . . . . .
C13 C 0.87245(13) 0.70681(15) 0.87566(12) 0.0435(4) Uani 1 1 d . . . . .
C14 C 0.87341(16) 0.66072(19) 0.81666(14) 0.0568(5) Uani 1 1 d . . . . .
H14 H 0.8742 0.5853 0.8314 0.068 Uiso 1 1 calc R . . . .
C15 C 0.87321(18) 0.7259(2) 0.73668(15) 0.0656(6) Uani 1 1 d . . . . .
H15 H 0.8728 0.6945 0.6973 0.079 Uiso 1 1 calc R . . . .
C16 C 0.87363(18) 0.8380(2) 0.71440(14) 0.0651(6) Uani 1 1 d . . . . .
H16 H 0.8753 0.8826 0.6601 0.078 Uiso 1 1 calc R . . . .
C17 C 0.87159(16) 0.88321(19) 0.77360(13) 0.0558(5) Uani 1 1 d . . . . .
H17 H 0.8718 0.9587 0.7585 0.067 Uiso 1 1 calc R . . . .
C18 C 0.85139(15) 1.11874(15) 0.87538(13) 0.0492(5) Uani 1 1 d . . . . .
H18 H 0.9194 1.0981 0.8817 0.059 Uiso 1 1 calc R . . . .
C19 C 0.83341(16) 1.21270(16) 0.81859(13) 0.0522(5) Uani 1 1 d . . . . .
H19 H 0.7652 1.2336 0.8152 0.063 Uiso 1 1 calc R . . . .
C20 C 0.90854(18) 1.28852(16) 0.75981(13) 0.0561(5) Uani 1 1 d . . . . .
C21 C 1.0128(2) 1.2686(2) 0.75741(17) 0.0767(7) Uani 1 1 d . . . . .
H21 H 1.0376 1.2057 0.7950 0.092 Uiso 1 1 calc R . . . .
C22 C 1.0806(3) 1.3411(3) 0.6999(2) 0.0972(10) Uani 1 1 d . . . . .
H22 H 1.1503 1.3263 0.6995 0.117 Uiso 1 1 calc R . . . .
C23 C 1.0466(3) 1.4339(3) 0.6439(2) 0.1047(12) Uani 1 1 d . . . . .
H23 H 1.0924 1.4819 0.6051 0.126 Uiso 1 1 calc R . . . .
C24 C 0.9434(3) 1.4554(2) 0.6455(2) 0.1019(11) Uani 1 1 d . . . . .
H24 H 0.9195 1.5186 0.6077 0.122 Uiso 1 1 calc R . . . .
C25 C 0.8750(2) 1.3837(2) 0.70297(17) 0.0806(8) Uani 1 1 d . . . . .
H25 H 0.8055 1.3996 0.7035 0.097 Uiso 1 1 calc R . . . .
C26 C 0.59250(14) 0.81701(15) 0.93955(11) 0.0414(4) Uani 1 1 d . . . . .
C27 C 0.50396(15) 0.87749(16) 0.92281(13) 0.0494(5) Uani 1 1 d . . . . .
H27 H 0.4980 0.9408 0.9345 0.059 Uiso 1 1 calc R . . . .
C28 C 0.42463(16) 0.84362(18) 0.88871(14) 0.0570(5) Uani 1 1 d . . . . .
H28 H 0.3654 0.8843 0.8778 0.068 Uiso 1 1 calc R . . . .
C29 C 0.43261(16) 0.75004(19) 0.87081(13) 0.0557(5) Uani 1 1 d . . . . .
H29 H 0.3789 0.7274 0.8480 0.067 Uiso 1 1 calc R . . . .
C30 C 0.52038(17) 0.69049(19) 0.88682(13) 0.0561(5) Uani 1 1 d . . . . .
H30 H 0.5261 0.6273 0.8748 0.067 Uiso 1 1 calc R . . . .
C31 C 0.60011(15) 0.72396(17) 0.92066(12) 0.0490(5) Uani 1 1 d . . . . .
H31 H 0.6595 0.6835 0.9308 0.059 Uiso 1 1 calc R . . . .
C32 C 0.90034(14) 0.67900(14) 1.01328(12) 0.0441(4) Uani 1 1 d . . . . .
C33 C 0.87380(18) 0.59095(17) 1.09516(13) 0.0589(5) Uani 1 1 d . . . . .
H33A H 0.9089 0.5255 1.0982 0.088 Uiso 1 1 calc GR . . . .
H33B H 0.8010 0.5766 1.1021 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.8947 0.6150 1.1370 0.088 Uiso 1 1 calc GR . . . .
C34 C 1.07752(18) 0.62812(19) 1.0134(2) 0.0813(9) Uani 1 1 d D . . . .
H34A H 1.0531 0.5719 0.9951 0.098 Uiso 1 1 calc R . . . .
H34B H 1.0852 0.5953 1.0711 0.098 Uiso 1 1 calc R . . . .
C35 C 1.17778(18) 0.6718(2) 0.97121(17) 0.0742(7) Uani 1 1 d D . . . .
H35A H 1.1701 0.7048 0.9142 0.111 Uiso 1 1 calc GR . . . .
H35B H 1.2255 0.6135 0.9810 0.111 Uiso 1 1 calc GR . . . .
H35C H 1.2031 0.7255 0.9909 0.111 Uiso 1 1 calc GR . . . .
O1 O 0.63585(9) 0.89710(11) 1.03359(8) 0.0459(3) Uani 1 1 d . . . . .
O2 O 0.73765(9) 0.76075(10) 1.01799(8) 0.0431(3) Uani 1 1 d . . . . .
O3 O 0.87063(10) 0.63523(10) 0.95467(8) 0.0482(3) Uani 1 1 d . . . . .
O4 O 1.00444(10) 0.71240(10) 0.99844(9) 0.0503(3) Uani 1 1 d . . . . .
C1' C 0.72192(17) 0.92658(19) 0.51733(14) 0.0619(6) Uani 1 1 d . . . . .
H1' H 0.7061 0.9935 0.5214 0.074 Uiso 1 1 calc R . . . .
C2' C 0.7935(2) 0.9223(2) 0.45750(16) 0.0762(7) Uani 1 1 d . . . . .
H2' H 0.8249 0.9863 0.4214 0.091 Uiso 1 1 calc R . . . .
C3' C 0.81825(19) 0.8236(2) 0.45136(15) 0.0738(7) Uani 1 1 d . . . . .
H3' H 0.8680 0.8209 0.4123 0.089 Uiso 1 1 calc R . . . .
C4' C 0.76955(17) 0.7287(2) 0.50300(13) 0.0581(5) Uani 1 1 d . . . . .
H4' H 0.7848 0.6621 0.4980 0.070 Uiso 1 1 calc R . . . .
C5' C 0.69765(15) 0.73378(16) 0.56228(11) 0.0474(4) Uani 1 1 d . . . . .
C6' C 0.67339(15) 0.83136(16) 0.57148(12) 0.0463(4) Uani 1 1 d . . . . .
C7' C 0.60278(15) 0.82629(15) 0.64363(11) 0.0448(4) Uani 1 1 d . . . . .
H7' H 0.6437 0.8001 0.6910 0.054 Uiso 1 1 calc R . . . .
C8' C 0.51646(14) 0.74014(14) 0.65708(11) 0.0408(4) Uani 1 1 d . . . . .
H8' H 0.4830 0.7262 0.7109 0.049 Uiso 1 1 calc R . . . .
C9' C 0.55644(14) 0.62937(15) 0.65568(11) 0.0429(4) Uani 1 1 d . . . . .
C10' C 0.44184(16) 0.68592(16) 0.55539(11) 0.0463(4) Uani 1 1 d . . . . .
H10' H 0.4885 0.7145 0.5066 0.056 Uiso 1 1 calc R . . . .
C11' C 0.43091(14) 0.76995(14) 0.59625(11) 0.0420(4) Uani 1 1 d . . . . .
H11' H 0.4435 0.8437 0.5563 0.050 Uiso 1 1 calc R . . . .
C12' C 0.32687(15) 0.76212(16) 0.64076(12) 0.0467(4) Uani 1 1 d . . . . .
C13' C 0.25489(17) 0.68192(18) 0.64576(13) 0.0543(5) Uani 1 1 d . . . . .
C14' C 0.16368(19) 0.6687(2) 0.69380(16) 0.0759(7) Uani 1 1 d . . . . .
H14' H 0.1165 0.6138 0.6974 0.091 Uiso 1 1 calc R . . . .
C15' C 0.14351(19) 0.7368(3) 0.73584(17) 0.0810(8) Uani 1 1 d . . . . .
H15' H 0.0827 0.7276 0.7681 0.097 Uiso 1 1 calc R . . . .
C16' C 0.21267(19) 0.8183(2) 0.73049(16) 0.0716(7) Uani 1 1 d . . . . .
H16' H 0.1984 0.8653 0.7582 0.086 Uiso 1 1 calc R . . . .
C17' C 0.30344(16) 0.82986(18) 0.68371(14) 0.0555(5) Uani 1 1 d . . . . .
H17' H 0.3504 0.8846 0.6808 0.067 Uiso 1 1 calc R . . . .
C18' C 0.56164(16) 0.93463(16) 0.63998(12) 0.0484(4) Uani 1 1 d . . . . .
H18' H 0.5260 0.9739 0.5953 0.058 Uiso 1 1 calc R . . . .
C19' C 0.57231(16) 0.97803(16) 0.69521(12) 0.0509(5) Uani 1 1 d . . . . .
H19' H 0.6087 0.9386 0.7394 0.061 Uiso 1 1 calc R . . . .
C20' C 0.53180(16) 1.08376(16) 0.69348(12) 0.0482(4) Uani 1 1 d . . . . .
C21' C 0.44989(16) 1.13277(16) 0.64962(12) 0.0510(5) Uani 1 1 d . . . . .
H21' H 0.4156 1.0969 0.6217 0.061 Uiso 1 1 calc R . . . .
C22' C 0.41835(18) 1.23438(18) 0.64672(13) 0.0570(5) Uani 1 1 d . . . . .
H22' H 0.3631 1.2660 0.6168 0.068 Uiso 1 1 calc R . . . .
C23' C 0.4673(2) 1.28920(18) 0.68727(14) 0.0621(6) Uani 1 1 d . . . . .
H23' H 0.4464 1.3582 0.6841 0.075 Uiso 1 1 calc R . . . .
C24' C 0.5471(2) 1.24128(19) 0.73252(16) 0.0686(6) Uani 1 1 d . . . . .
H24' H 0.5802 1.2774 0.7609 0.082 Uiso 1 1 calc R . . . .
C25' C 0.57863(19) 1.13930(19) 0.73623(15) 0.0638(6) Uani 1 1 d . . . . .
H25' H 0.6323 1.1071 0.7679 0.077 Uiso 1 1 calc R . . . .
C26' C 0.56077(15) 0.54234(14) 0.73869(11) 0.0419(4) Uani 1 1 d . . . . .
C27' C 0.65197(17) 0.51545(19) 0.77572(14) 0.0593(5) Uani 1 1 d . . . . .
H27' H 0.7130 0.5503 0.7489 0.071 Uiso 1 1 calc R . . . .
C28' C 0.6533(2) 0.4371(2) 0.85231(15) 0.0732(7) Uani 1 1 d . . . . .
H28' H 0.7153 0.4196 0.8763 0.088 Uiso 1 1 calc R . . . .
C29' C 0.5655(2) 0.3854(2) 0.89303(14) 0.0707(7) Uani 1 1 d . . . . .
H29' H 0.5674 0.3325 0.9445 0.085 Uiso 1 1 calc R . . . .
C30' C 0.4736(2) 0.41162(19) 0.85768(14) 0.0639(6) Uani 1 1 d . . . . .
H30' H 0.4131 0.3766 0.8853 0.077 Uiso 1 1 calc R . . . .
C31' C 0.47107(16) 0.49012(16) 0.78106(12) 0.0512(5) Uani 1 1 d . . . . .
H31' H 0.4086 0.5080 0.7578 0.061 Uiso 1 1 calc R . . . .
C32' C 0.34051(17) 0.64951(17) 0.53469(12) 0.0533(5) Uani 1 1 d . . . . .
C33' C 0.3509(2) 0.5561(2) 0.50409(15) 0.0719(7) Uani 1 1 d . . . . .
H33D H 0.2839 0.5327 0.4963 0.108 Uiso 1 1 calc GR . . . .
H33E H 0.3836 0.4964 0.5429 0.108 Uiso 1 1 calc GR . . . .
H33F H 0.3916 0.5798 0.4536 0.108 Uiso 1 1 calc GR . . . .
C34' C 0.2096(3) 0.7360(3) 0.4456(2) 0.0991(11) Uani 1 1 d D . . . .
H34C H 0.1615 0.6898 0.4881 0.119 Uiso 1 1 calc R . . . .
H34D H 0.2215 0.7023 0.4055 0.119 Uiso 1 1 calc R . . . .
C35' C 0.1665(3) 0.8429(3) 0.4084(3) 0.1248(15) Uani 1 1 d D . . . .
H35D H 0.2165 0.8902 0.3697 0.187 Uiso 1 1 calc GR . . . .
H35E H 0.1480 0.8728 0.4493 0.187 Uiso 1 1 calc GR . . . .
H35F H 0.1065 0.8364 0.3818 0.187 Uiso 1 1 calc GR . . . .
O1' O 0.65713(11) 0.63627(11) 0.61584(9) 0.0573(4) Uani 1 1 d . . . . .
O2' O 0.48593(12) 0.59312(11) 0.61387(8) 0.0517(3) Uani 1 1 d . . . . .
O3' O 0.27094(12) 0.61051(12) 0.60537(9) 0.0617(4) Uani 1 1 d . . . . .
O4' O 0.30394(12) 0.74610(13) 0.47878(9) 0.0602(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.383(3) . ?
C1 C6 1.387(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 C6 1.385(3) . ?
C5 O1 1.389(2) . ?
C6 C7 1.510(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.550(2) . ?
C7 C18 1.500(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.564(2) . ?
C8 C11 1.553(2) . ?
C9 C26 1.509(2) . ?
C9 O1 1.440(2) . ?
C9 O2 1.419(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.520(2) . ?
C10 C32 1.521(2) . ?
C10 O2 1.424(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.514(3) . ?
C12 C13 1.384(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.386(3) . ?
C13 O3 1.379(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.316(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.471(3) . ?
C20 C21 1.386(3) . ?
C20 C25 1.387(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(3) . ?
C26 C31 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.517(3) . ?
C32 O3 1.431(2) . ?
C32 O4 1.406(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.472(4) . ?
C34 O4 1.424(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C1' H1' 0.9300 . ?
C1' C2' 1.386(4) . ?
C1' C6' 1.396(3) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.376(4) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.380(3) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.385(3) . ?
C5' C6' 1.384(3) . ?
C5' O1' 1.373(2) . ?
C6' C7' 1.511(3) . ?
C7' H7' 0.9800 . ?
C7' C8' 1.542(3) . ?
C7' C18' 1.502(3) . ?
C8' H8' 0.9800 . ?
C8' C9' 1.554(2) . ?
C8' C11' 1.555(2) . ?
C9' C26' 1.511(3) . ?
C9' O1' 1.438(2) . ?
C9' O2' 1.402(2) . ?
C10' H10' 0.9800 . ?
C10' C11' 1.526(3) . ?
C10' C32' 1.517(3) . ?
C10' O2' 1.436(2) . ?
C11' H11' 0.9800 . ?
C11' C12' 1.511(3) . ?
C12' C13' 1.386(3) . ?
C12' C17' 1.388(3) . ?
C13' C14' 1.392(3) . ?
C13' O3' 1.380(3) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.372(4) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.374(4) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.378(3) . ?
C17' H17' 0.9300 . ?
C18' H18' 0.9300 . ?
C18' C19' 1.314(3) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.477(3) . ?
C20' C21' 1.382(3) . ?
C20' C25' 1.393(3) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.381(3) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.370(3) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.368(3) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.382(3) . ?
C25' H25' 0.9300 . ?
C26' C27' 1.381(3) . ?
C26' C31' 1.387(3) . ?
C27' H27' 0.9300 . ?
C27' C28' 1.381(3) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.356(4) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.374(4) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.384(3) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.514(3) . ?
C32' O3' 1.433(3) . ?
C32' O4' 1.407(3) . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C34' C35' 1.450(4) . ?
C34' O4' 1.424(3) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 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
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0(2) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 122.41(18) . . ?
C4 C5 O1 119.76(18) . . ?
C6 C5 O1 117.83(17) . . ?
C1 C6 C7 126.80(18) . . ?
C5 C6 C1 118.34(19) . . ?
C5 C6 C7 114.86(16) . . ?
C6 C7 H7 106.8 . . ?
C6 C7 C8 107.95(14) . . ?
C8 C7 H7 106.8 . . ?
C18 C7 C6 115.77(16) . . ?
C18 C7 H7 106.8 . . ?
C18 C7 C8 112.34(15) . . ?
C7 C8 H8 108.8 . . ?
C7 C8 C9 111.60(14) . . ?
C7 C8 C11 114.65(14) . . ?
C9 C8 H8 108.8 . . ?
C11 C8 H8 108.8 . . ?
C11 C8 C9 103.88(14) . . ?
C26 C9 C8 114.97(15) . . ?
O1 C9 C8 111.84(14) . . ?
O1 C9 C26 106.76(14) . . ?
O2 C9 C8 106.07(14) . . ?
O2 C9 C26 108.85(14) . . ?
O2 C9 O1 108.16(14) . . ?
C11 C10 H10 109.8 . . ?
C11 C10 C32 113.68(15) . . ?
C32 C10 H10 109.8 . . ?
O2 C10 H10 109.8 . . ?
O2 C10 C11 105.32(13) . . ?
O2 C10 C32 108.37(14) . . ?
C8 C11 H11 110.2 . . ?
C10 C11 C8 102.49(14) . . ?
C10 C11 H11 110.2 . . ?
C12 C11 C8 111.58(15) . . ?
C12 C11 C10 111.88(15) . . ?
C12 C11 H11 110.2 . . ?
C13 C12 C11 121.53(17) . . ?
C13 C12 C17 117.76(19) . . ?
C17 C12 C11 120.66(17) . . ?
C12 C13 C14 120.85(19) . . ?
O3 C13 C12 122.66(17) . . ?
O3 C13 C14 116.43(18) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 H17 119.1 . . ?
C16 C17 C12 121.7(2) . . ?
C16 C17 H17 119.1 . . ?
C7 C18 H18 117.6 . . ?
C19 C18 C7 124.75(19) . . ?
C19 C18 H18 117.6 . . ?
C18 C19 H19 116.2 . . ?
C18 C19 C20 127.6(2) . . ?
C20 C19 H19 116.2 . . ?
C21 C20 C19 122.9(2) . . ?
C21 C20 C25 117.6(2) . . ?
C25 C20 C19 119.5(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C9 120.90(17) . . ?
C31 C26 C9 120.12(16) . . ?
C31 C26 C27 118.96(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.05(19) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.52(19) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.52(19) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.63(18) . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C10 112.04(17) . . ?
O3 C32 C10 110.91(15) . . ?
O3 C32 C33 105.94(15) . . ?
O4 C32 C10 103.09(14) . . ?
O4 C32 C33 114.66(16) . . ?
O4 C32 O3 110.30(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 C35 110.7(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 O1 C9 112.13(13) . . ?
C9 O2 C10 111.14(13) . . ?
C13 O3 C32 116.58(14) . . ?
C32 O4 C34 116.47(16) . . ?
C2' C1' H1' 119.7 . . ?
C2' C1' C6' 120.6(2) . . ?
C6' C1' H1' 119.7 . . ?
C1' C2' H2' 119.9 . . ?
C3' C2' C1' 120.2(2) . . ?
C3' C2' H2' 119.9 . . ?
C2' C3' H3' 119.9 . . ?
C2' C3' C4' 120.3(2) . . ?
C4' C3' H3' 119.9 . . ?
C3' C4' H4' 120.4 . . ?
C3' C4' C5' 119.1(2) . . ?
C5' C4' H4' 120.4 . . ?
C6' C5' C4' 121.9(2) . . ?
O1' C5' C4' 116.80(19) . . ?
O1' C5' C6' 121.10(18) . . ?
C1' C6' C7' 124.40(19) . . ?
C5' C6' C1' 117.9(2) . . ?
C5' C6' C7' 117.53(17) . . ?
C6' C7' H7' 106.7 . . ?
C6' C7' C8' 109.70(15) . . ?
C8' C7' H7' 106.7 . . ?
C18' C7' C6' 114.27(16) . . ?
C18' C7' H7' 106.7 . . ?
C18' C7' C8' 112.26(16) . . ?
C7' C8' H8' 107.2 . . ?
C7' C8' C9' 113.33(15) . . ?
C7' C8' C11' 117.03(15) . . ?
C9' C8' H8' 107.2 . . ?
C9' C8' C11' 104.33(14) . . ?
C11' C8' H8' 107.2 . . ?
C26' C9' C8' 113.73(15) . . ?
O1' C9' C8' 114.14(15) . . ?
O1' C9' C26' 106.38(15) . . ?
O2' C9' C8' 106.01(15) . . ?
O2' C9' C26' 107.56(15) . . ?
O2' C9' O1' 108.78(15) . . ?
C11' C10' H10' 109.9 . . ?
C32' C10' H10' 109.9 . . ?
C32' C10' C11' 113.84(17) . . ?
O2' C10' H10' 109.9 . . ?
O2' C10' C11' 104.88(14) . . ?
O2' C10' C32' 108.14(16) . . ?
C8' C11' H11' 110.2 . . ?
C10' C11' C8' 103.69(14) . . ?
C10' C11' H11' 110.2 . . ?
C12' C11' C8' 110.13(15) . . ?
C12' C11' C10' 112.19(16) . . ?
C12' C11' H11' 110.2 . . ?
C13' C12' C11' 121.53(18) . . ?
C13' C12' C17' 117.6(2) . . ?
C17' C12' C11' 120.68(18) . . ?
C12' C13' C14' 120.9(2) . . ?
O3' C13' C12' 122.02(19) . . ?
O3' C13' C14' 117.1(2) . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' C13' 119.9(2) . . ?
C15' C14' H14' 120.1 . . ?
C14' C15' H15' 119.8 . . ?
C14' C15' C16' 120.3(2) . . ?
C16' C15' H15' 119.8 . . ?
C15' C16' H16' 120.3 . . ?
C15' C16' C17' 119.4(2) . . ?
C17' C16' H16' 120.3 . . ?
C12' C17' H17' 119.0 . . ?
C16' C17' C12' 121.9(2) . . ?
C16' C17' H17' 119.0 . . ?
C7' C18' H18' 117.6 . . ?
C19' C18' C7' 124.83(19) . . ?
C19' C18' H18' 117.6 . . ?
C18' C19' H19' 117.0 . . ?
C18' C19' C20' 125.91(19) . . ?
C20' C19' H19' 117.0 . . ?
C21' C20' C19' 123.13(18) . . ?
C21' C20' C25' 117.40(19) . . ?
C25' C20' C19' 119.45(19) . . ?
C20' C21' H21' 119.6 . . ?
C22' C21' C20' 120.81(19) . . ?
C22' C21' H21' 119.6 . . ?
C21' C22' H22' 119.5 . . ?
C23' C22' C21' 120.9(2) . . ?
C23' C22' H22' 119.5 . . ?
C22' C23' H23' 120.4 . . ?
C24' C23' C22' 119.3(2) . . ?
C24' C23' H23' 120.4 . . ?
C23' C24' H24' 119.9 . . ?
C23' C24' C25' 120.1(2) . . ?
C25' C24' H24' 119.9 . . ?
C20' C25' H25' 119.3 . . ?
C24' C25' C20' 121.4(2) . . ?
C24' C25' H25' 119.3 . . ?
C27' C26' C9' 121.77(18) . . ?
C27' C26' C31' 118.18(19) . . ?
C31' C26' C9' 120.00(17) . . ?
C26' C27' H27' 119.8 . . ?
C26' C27' C28' 120.5(2) . . ?
C28' C27' H27' 119.8 . . ?
C27' C28' H28' 119.5 . . ?
C29' C28' C27' 121.1(2) . . ?
C29' C28' H28' 119.5 . . ?
C28' C29' H29' 120.3 . . ?
C28' C29' C30' 119.5(2) . . ?
C30' C29' H29' 120.3 . . ?
C29' C30' H30' 119.9 . . ?
C29' C30' C31' 120.2(2) . . ?
C31' C30' H30' 119.9 . . ?
C26' C31' H31' 119.7 . . ?
C30' C31' C26' 120.7(2) . . ?
C30' C31' H31' 119.7 . . ?
C33' C32' C10' 113.28(19) . . ?
O3' C32' C10' 110.17(16) . . ?
O3' C32' C33' 105.71(18) . . ?
O4' C32' C10' 103.20(16) . . ?
O4' C32' C33' 114.54(18) . . ?
O4' C32' O3' 110.00(18) . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
H34C C34' H34D 108.2 . . ?
C35' C34' H34C 109.7 . . ?
C35' C34' H34D 109.7 . . ?
O4' C34' H34C 109.7 . . ?
O4' C34' H34D 109.7 . . ?
O4' C34' C35' 109.9(3) . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C5' O1' C9' 121.20(15) . . ?
C9' O2' C10' 109.16(14) . . ?
C13' O3' C32' 115.23(16) . . ?
C32' O4' C34' 116.03(19) . . ?

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
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C7 C8 129.80(19) . . . . ?
C1 C6 C7 C18 2.9(3) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C1 C6 C7 -179.99(18) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C5 O1 179.99(18) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 -179.85(17) . . . . ?
C4 C5 O1 C9 -126.12(18) . . . . ?
C5 C6 C7 C8 -49.2(2) . . . . ?
C5 C6 C7 C18 -176.08(16) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C5 O1 C9 54.2(2) . . . . ?
C6 C7 C8 C9 46.44(19) . . . . ?
C6 C7 C8 C11 -71.32(19) . . . . ?
C6 C7 C18 C19 -124.3(2) . . . . ?
C7 C8 C9 C26 123.13(16) . . . . ?
C7 C8 C9 O1 1.2(2) . . . . ?
C7 C8 C9 O2 -116.53(15) . . . . ?
C7 C8 C11 C10 97.72(17) . . . . ?
C7 C8 C11 C12 -142.42(16) . . . . ?
C7 C18 C19 C20 -176.6(2) . . . . ?
C8 C7 C18 C19 111.1(2) . . . . ?
C8 C9 C26 C27 -86.3(2) . . . . ?
C8 C9 C26 C31 92.1(2) . . . . ?
C8 C9 O1 C5 -51.97(19) . . . . ?
C8 C9 O2 C10 14.14(18) . . . . ?
C8 C11 C12 C13 -118.42(18) . . . . ?
C8 C11 C12 C17 59.0(2) . . . . ?
C9 C8 C11 C10 -24.33(17) . . . . ?
C9 C8 C11 C12 95.53(17) . . . . ?
C9 C26 C27 C28 179.22(19) . . . . ?
C9 C26 C31 C30 -179.43(19) . . . . ?
C10 C11 C12 C13 -4.3(2) . . . . ?
C10 C11 C12 C17 173.12(17) . . . . ?
C10 C32 O3 C13 48.4(2) . . . . ?
C10 C32 O4 C34 171.9(2) . . . . ?
C11 C8 C9 C26 -112.82(16) . . . . ?
C11 C8 C9 O1 125.22(15) . . . . ?
C11 C8 C9 O2 7.52(18) . . . . ?
C11 C10 C32 C33 -172.74(16) . . . . ?
C11 C10 C32 O3 -54.6(2) . . . . ?
C11 C10 C32 O4 63.45(19) . . . . ?
C11 C10 O2 C9 -30.65(18) . . . . ?
C11 C12 C13 C14 174.73(17) . . . . ?
C11 C12 C13 O3 -2.6(3) . . . . ?
C11 C12 C17 C16 -175.42(19) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C12 C13 O3 C32 -20.8(2) . . . . ?
C13 C12 C17 C16 2.1(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C13 O3 C32 161.81(17) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C17 C12 C13 C14 -2.7(3) . . . . ?
C17 C12 C13 O3 179.97(17) . . . . ?
C18 C7 C8 C9 175.29(15) . . . . ?
C18 C7 C8 C11 57.5(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C18 C19 C20 C25 178.9(2) . . . . ?
C19 C20 C21 C22 178.6(3) . . . . ?
C19 C20 C25 C24 -178.3(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C20 C25 C24 0.7(4) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C20 -0.4(5) . . . . ?
C25 C20 C21 C22 -0.4(4) . . . . ?
C26 C9 O1 C5 -178.53(14) . . . . ?
C26 C9 O2 C10 138.38(15) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C26 C31 C30 -1.0(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C26 0.6(3) . . . . ?
C31 C26 C27 C28 0.8(3) . . . . ?
C32 C10 C11 C8 151.77(14) . . . . ?
C32 C10 C11 C12 32.1(2) . . . . ?
C32 C10 O2 C9 -152.64(15) . . . . ?
C33 C32 O3 C13 170.20(16) . . . . ?
C33 C32 O4 C34 49.8(3) . . . . ?
C35 C34 O4 C32 161.0(2) . . . . ?
O1 C5 C6 C1 -179.22(16) . . . . ?
O1 C5 C6 C7 -0.1(2) . . . . ?
O1 C9 C26 C27 38.4(2) . . . . ?
O1 C9 C26 C31 -143.23(17) . . . . ?
O1 C9 O2 C10 -105.98(16) . . . . ?
O2 C9 C26 C27 154.91(17) . . . . ?
O2 C9 C26 C31 -26.7(2) . . . . ?
O2 C9 O1 C5 64.47(18) . . . . ?
O2 C10 C11 C8 33.28(17) . . . . ?
O2 C10 C11 C12 -86.38(16) . . . . ?
O2 C10 C32 C33 -56.0(2) . . . . ?
O2 C10 C32 O3 62.14(19) . . . . ?
O2 C10 C32 O4 -179.82(14) . . . . ?
O3 C13 C14 C15 178.73(19) . . . . ?
O3 C32 O4 C34 -69.7(2) . . . . ?
O4 C32 O3 C13 -65.17(19) . . . . ?
C1' C2' C3' C4' 2.1(4) . . . . ?
C1' C6' C7' C8' 145.09(19) . . . . ?
C1' C6' C7' C18' 18.0(3) . . . . ?
C2' C1' C6' C5' -1.2(3) . . . . ?
C2' C1' C6' C7' 173.5(2) . . . . ?
C2' C3' C4' C5' -1.7(4) . . . . ?
C3' C4' C5' C6' -0.2(3) . . . . ?
C3' C4' C5' O1' -175.3(2) . . . . ?
C4' C5' C6' C1' 1.7(3) . . . . ?
C4' C5' C6' C7' -173.41(18) . . . . ?
C4' C5' O1' C9' -153.22(18) . . . . ?
C5' C6' C7' C8' -40.2(2) . . . . ?
C5' C6' C7' C18' -167.23(17) . . . . ?
C6' C1' C2' C3' -0.6(4) . . . . ?
C6' C5' O1' C9' 31.7(3) . . . . ?
C6' C7' C8' C9' 48.2(2) . . . . ?
C6' C7' C8' C11' -73.3(2) . . . . ?
C6' C7' C18' C19' -123.4(2) . . . . ?
C7' C8' C9' C26' 102.02(18) . . . . ?
C7' C8' C9' O1' -20.3(2) . . . . ?
C7' C8' C9' O2' -140.00(16) . . . . ?
C7' C8' C11' C10' 116.78(17) . . . . ?
C7' C8' C11' C12' -123.00(17) . . . . ?
C7' C18' C19' C20' -179.36(19) . . . . ?
C8' C7' C18' C19' 110.9(2) . . . . ?
C8' C9' C26' C27' -101.8(2) . . . . ?
C8' C9' C26' C31' 75.6(2) . . . . ?
C8' C9' O1' C5' -20.2(2) . . . . ?
C8' C9' O2' C10' 30.17(19) . . . . ?
C8' C11' C12' C13' -111.5(2) . . . . ?
C8' C11' C12' C17' 63.2(2) . . . . ?
C9' C8' C11' C10' -9.32(18) . . . . ?
C9' C8' C11' C12' 110.90(16) . . . . ?
C9' C26' C27' C28' 178.7(2) . . . . ?
C9' C26' C31' C30' -178.88(19) . . . . ?
C10' C11' C12' C13' 3.5(3) . . . . ?
C10' C11' C12' C17' 178.15(18) . . . . ?
C10' C32' O3' C13' 53.9(2) . . . . ?
C10' C32' O4' C34' 177.7(2) . . . . ?
C11' C8' C9' C26' -129.59(16) . . . . ?
C11' C8' C9' O1' 108.09(17) . . . . ?
C11' C8' C9' O2' -11.62(18) . . . . ?
C11' C10' C32' C33' -172.66(17) . . . . ?
C11' C10' C32' O3' -54.5(2) . . . . ?
C11' C10' C32' O4' 62.9(2) . . . . ?
C11' C10' O2' C9' -36.6(2) . . . . ?
C11' C12' C13' C14' 173.3(2) . . . . ?
C11' C12' C13' O3' -5.1(3) . . . . ?
C11' C12' C17' C16' -174.3(2) . . . . ?
C12' C13' C14' C15' 1.1(4) . . . . ?
C12' C13' O3' C32' -25.1(3) . . . . ?
C13' C12' C17' C16' 0.6(3) . . . . ?
C13' C14' C15' C16' 0.3(4) . . . . ?
C14' C13' O3' C32' 156.4(2) . . . . ?
C14' C15' C16' C17' -1.2(4) . . . . ?
C15' C16' C17' C12' 0.8(4) . . . . ?
C17' C12' C13' C14' -1.5(3) . . . . ?
C17' C12' C13' O3' -179.98(19) . . . . ?
C18' C7' C8' C9' 176.36(15) . . . . ?
C18' C7' C8' C11' 54.9(2) . . . . ?
C18' C19' C20' C21' 22.8(3) . . . . ?
C18' C19' C20' C25' -155.7(2) . . . . ?
C19' C20' C21' C22' -176.6(2) . . . . ?
C19' C20' C25' C24' 176.2(2) . . . . ?
C20' C21' C22' C23' -0.1(3) . . . . ?
C21' C20' C25' C24' -2.4(4) . . . . ?
C21' C22' C23' C24' -1.4(4) . . . . ?
C22' C23' C24' C25' 0.9(4) . . . . ?
C23' C24' C25' C20' 1.1(4) . . . . ?
C25' C20' C21' C22' 1.9(3) . . . . ?
C26' C9' O1' C5' -146.41(17) . . . . ?
C26' C9' O2' C10' 152.18(15) . . . . ?
C26' C27' C28' C29' -0.4(4) . . . . ?
C27' C26' C31' C30' -1.3(3) . . . . ?
C27' C28' C29' C30' -0.3(4) . . . . ?
C28' C29' C30' C31' 0.1(4) . . . . ?
C29' C30' C31' C26' 0.7(3) . . . . ?
C31' C26' C27' C28' 1.2(3) . . . . ?
C32' C10' C11' C8' 144.77(16) . . . . ?
C32' C10' C11' C12' 26.0(2) . . . . ?
C32' C10' O2' C9' -158.38(15) . . . . ?
C33' C32' O3' C13' 176.63(18) . . . . ?
C33' C32' O4' C34' 54.1(3) . . . . ?
C35' C34' O4' C32' 163.7(3) . . . . ?
O1' C5' C6' C1' 176.51(19) . . . . ?
O1' C5' C6' C7' 1.4(3) . . . . ?
O1' C9' C26' C27' 24.6(2) . . . . ?
O1' C9' C26' C31' -157.89(16) . . . . ?
O1' C9' O2' C10' -92.99(17) . . . . ?
O2' C9' C26' C27' 141.07(19) . . . . ?
O2' C9' C26' C31' -41.5(2) . . . . ?
O2' C9' O1' C5' 98.0(2) . . . . ?
O2' C10' C11' C8' 26.77(18) . . . . ?
O2' C10' C11' C12' -92.04(18) . . . . ?
O2' C10' C32' C33' -56.5(2) . . . . ?
O2' C10' C32' O3' 61.6(2) . . . . ?
O2' C10' C32' O4' 179.03(15) . . . . ?
O3' C13' C14' C15' 179.6(2) . . . . ?
O3' C32' O4' C34' -64.7(3) . . . . ?
O4' C32' O3' C13' -59.2(2) . . . . ?

_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_201711215
_database_code_depnum_ccdc_archive 'CCDC 1886995'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2017-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 O5'
_chemical_formula_sum            'C35 H32 O5'
_chemical_formula_weight         532.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N1O5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3803(6)
_cell_length_b                   12.1686(7)
_cell_length_c                   13.3420(9)
_cell_angle_alpha                101.137(5)
_cell_angle_beta                 109.082(6)
_cell_angle_gamma                107.852(5)
_cell_volume                     1433.09(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5240
_cell_measurement_theta_min      4.0280
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -108.00  -32.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega -105.00   38.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000    0.0000  -60.0000 143

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   37.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   46.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   75.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   69.00  101.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   34.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega  -26.00   65.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00  102.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00   59.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  105.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00  104.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   74.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   24.00   60.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   60.00  102.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega   47.00   75.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega    0.00   27.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 19 omega   43.00  108.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
 20 omega   42.00  112.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 21 omega   88.00  177.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 22 omega  105.00  165.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 23 omega  106.00  164.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   91.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 25 omega   52.00   86.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 26 omega   67.00  105.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00   89.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 28 omega   44.00   73.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 29 omega   48.00   96.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 30 omega   88.00  178.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 31 omega   69.00  109.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 32 omega   43.00   99.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 33 omega   64.00  126.00   1.0000   18.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0750198000
_diffrn_orient_matrix_UB_12      0.0673987000
_diffrn_orient_matrix_UB_13      0.1274208000
_diffrn_orient_matrix_UB_21      0.1428977000
_diffrn_orient_matrix_UB_22      0.0720491000
_diffrn_orient_matrix_UB_23      -0.0104579000
_diffrn_orient_matrix_UB_31      -0.0572831000
_diffrn_orient_matrix_UB_32      0.1003191000
_diffrn_orient_matrix_UB_33      -0.0189755000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3642
_reflns_number_total             5118
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.022
_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)+(0.0609P)²+0.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C23(H23), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_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
C1 C 1.2825(2) 0.18877(19) 0.41042(18) 0.0491(5) Uani 1 1 d . . . . .
C2 C 1.3315(3) 0.1045(2) 0.3689(2) 0.0581(5) Uani 1 1 d . . . . .
H2 H 1.3611 0.1087 0.3105 0.070 Uiso 1 1 calc R . . . .
C3 C 1.3355(3) 0.0129(2) 0.4168(2) 0.0677(7) Uani 1 1 d . . . . .
H3 H 1.3684 -0.0449 0.3905 0.081 Uiso 1 1 calc R . . . .
C4 C 1.2912(3) 0.0074(2) 0.5029(2) 0.0685(7) Uani 1 1 d . . . . .
H4 H 1.2944 -0.0541 0.5343 0.082 Uiso 1 1 calc R . . . .
C5 C 1.2418(2) 0.0927(2) 0.5431(2) 0.0590(6) Uani 1 1 d . . . . .
H5 H 1.2114 0.0878 0.6009 0.071 Uiso 1 1 calc R . . . .
C6 C 1.2376(2) 0.1854(2) 0.49761(17) 0.0483(5) Uani 1 1 d . . . . .
C7 C 1.1927(2) 0.2878(2) 0.53376(17) 0.0491(5) Uani 1 1 d . . . . .
H7 H 1.2829 0.3633 0.5680 0.059 Uiso 1 1 calc R . . . .
C8 C 1.1274(3) 0.2784(3) 0.62116(18) 0.0605(6) Uani 1 1 d . . . . .
H8A H 1.0717 0.3296 0.6193 0.073 Uiso 1 1 calc R . . . .
H8B H 1.0581 0.1947 0.6001 0.073 Uiso 1 1 calc R . . . .
C9 C 1.2418(3) 0.3155(2) 0.74044(19) 0.0603(6) Uani 1 1 d . . . . .
C10 C 1.1844(3) 0.2966(2) 0.82799(18) 0.0575(6) Uani 1 1 d . . . . .
C11 C 1.0456(3) 0.2131(2) 0.8037(2) 0.0597(6) Uani 1 1 d . . . . .
H11 H 0.9836 0.1636 0.7299 0.072 Uiso 1 1 calc R . . . .
C12 C 0.9968(4) 0.2018(3) 0.8876(2) 0.0765(8) Uani 1 1 d . . . . .
H12 H 0.9032 0.1437 0.8703 0.092 Uiso 1 1 calc R . . . .
C13 C 1.0855(5) 0.2755(4) 0.9953(3) 0.0933(10) Uani 1 1 d . . . . .
H13 H 1.0515 0.2688 1.0512 0.112 Uiso 1 1 calc R . . . .
C14 C 1.2239(5) 0.3591(4) 1.0218(2) 0.1028(11) Uani 1 1 d . . . . .
H14 H 1.2846 0.4090 1.0957 0.123 Uiso 1 1 calc R . . . .
C15 C 1.2741(4) 0.3694(3) 0.9381(2) 0.0873(9) Uani 1 1 d . . . . .
H15 H 1.3690 0.4258 0.9564 0.105 Uiso 1 1 calc R . . . .
C16 C 0.7176(2) 0.21780(18) 0.22422(17) 0.0469(5) Uani 1 1 d . . . . .
C17 C 0.6131(3) 0.2676(2) 0.1954(2) 0.0630(6) Uani 1 1 d . . . . .
H17 H 0.5563 0.2529 0.1202 0.076 Uiso 1 1 calc R . . . .
C18 C 0.5927(3) 0.3390(3) 0.2776(2) 0.0716(7) Uani 1 1 d . . . . .
H18 H 0.5232 0.3732 0.2584 0.086 Uiso 1 1 calc R . . . .
C19 C 0.6762(3) 0.3590(3) 0.3884(2) 0.0693(7) Uani 1 1 d . . . . .
H19 H 0.6608 0.4048 0.4444 0.083 Uiso 1 1 calc R . . . .
C20 C 0.7825(2) 0.3115(2) 0.41671(19) 0.0559(5) Uani 1 1 d . . . . .
H20 H 0.8390 0.3270 0.4921 0.067 Uiso 1 1 calc R . . . .
C21 C 0.8076(2) 0.24101(18) 0.33570(17) 0.0451(4) Uani 1 1 d . . . . .
C22 C 0.9301(2) 0.19501(18) 0.36727(16) 0.0425(4) Uani 1 1 d . . . . .
H22 H 0.9147 0.1445 0.4147 0.051 Uiso 1 1 calc R . . . .
C23 C 1.0862(2) 0.30041(18) 0.42888(16) 0.0430(4) Uani 1 1 d . . . . .
H23 H 1.0744 0.3771 0.4511 0.052 Uiso 1 1 calc R . . . .
C24 C 1.1496(2) 0.30360(18) 0.33745(17) 0.0441(4) Uani 1 1 d . . . . .
C25 C 1.1833(2) 0.42256(18) 0.31094(17) 0.0452(4) Uani 1 1 d . . . . .
C26 C 1.0649(3) 0.4467(2) 0.2502(2) 0.0620(6) Uani 1 1 d . . . . .
H26 H 0.9682 0.3896 0.2253 0.074 Uiso 1 1 calc R . . . .
C27 C 1.0893(3) 0.5546(2) 0.2264(3) 0.0748(8) Uani 1 1 d . . . . .
H27 H 1.0091 0.5698 0.1850 0.090 Uiso 1 1 calc R . . . .
C28 C 1.2319(3) 0.6399(2) 0.2638(3) 0.0759(8) Uani 1 1 d . . . . .
H28 H 1.2481 0.7134 0.2491 0.091 Uiso 1 1 calc R . . . .
C29 C 1.3495(3) 0.6163(2) 0.3225(2) 0.0701(7) Uani 1 1 d . . . . .
H29 H 1.4460 0.6735 0.3469 0.084 Uiso 1 1 calc R . . . .
C30 C 1.3258(3) 0.5071(2) 0.3461(2) 0.0561(5) Uani 1 1 d . . . . .
H30 H 1.4064 0.4912 0.3857 0.067 Uiso 1 1 calc R . . . .
C31 C 0.9382(2) 0.12180(17) 0.26448(17) 0.0435(4) Uani 1 1 d . . . . .
H31 H 0.9774 0.0612 0.2830 0.052 Uiso 1 1 calc R . . . .
C32 C 0.7900(2) 0.05893(18) 0.16257(17) 0.0474(5) Uani 1 1 d . . . . .
C33 C 0.8014(3) -0.0008(2) 0.05690(19) 0.0585(6) Uani 1 1 d . . . . .
H33A H 0.7070 -0.0300 -0.0058 0.088 Uiso 1 1 calc GR . . . .
H33B H 0.8289 -0.0681 0.0652 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.8754 0.0578 0.0443 0.088 Uiso 1 1 calc GR . . . .
C34 C 0.5535(3) -0.0985(3) 0.1194(2) 0.0839(9) Uani 1 1 d . . . . .
H34A H 0.5162 -0.0531 0.0734 0.101 Uiso 1 1 calc R . . . .
H34B H 0.5540 -0.1685 0.0705 0.101 Uiso 1 1 calc R . . . .
C35 C 0.4579(4) -0.1397(5) 0.1695(4) 0.151(2) Uani 1 1 d . . . . .
H35A H 0.3650 -0.2014 0.1132 0.226 Uiso 1 1 calc GR . . . .
H35B H 0.4409 -0.0726 0.2057 0.226 Uiso 1 1 calc GR . . . .
H35C H 0.5018 -0.1735 0.2241 0.226 Uiso 1 1 calc GR . . . .
O1 O 1.28460(16) 0.28403(14) 0.36753(13) 0.0527(4) Uani 1 1 d . . . . .
O2 O 1.3735(2) 0.3642(2) 0.76480(16) 0.0916(7) Uani 1 1 d . . . . .
O3 O 0.72924(17) 0.14600(13) 0.13676(11) 0.0515(4) Uani 1 1 d . . . . .
O4 O 1.03924(16) 0.20879(12) 0.23870(12) 0.0485(3) Uani 1 1 d . . . . .
O5 O 0.70151(16) -0.02301(13) 0.19848(12) 0.0537(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(3) . ?
C1 C6 1.390(3) . ?
C1 O1 1.386(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(3) . ?
C6 C7 1.507(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.534(3) . ?
C7 C23 1.542(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.518(3) . ?
C9 C10 1.499(3) . ?
C9 O2 1.210(3) . ?
C10 C11 1.372(4) . ?
C10 C15 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 C21 1.390(3) . ?
C16 O3 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(3) . ?
C21 C22 1.511(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.547(3) . ?
C22 C31 1.527(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.565(3) . ?
C24 C25 1.520(3) . ?
C24 O1 1.434(2) . ?
C24 O4 1.412(2) . ?
C25 C26 1.384(3) . ?
C25 C30 1.376(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9800 . ?
C31 C32 1.519(3) . ?
C31 O4 1.427(2) . ?
C32 C33 1.515(3) . ?
C32 O3 1.431(2) . ?
C32 O5 1.407(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.394(4) . ?
C34 O5 1.420(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C2 C1 C6 122.6(2) . . ?
C2 C1 O1 118.92(19) . . ?
O1 C1 C6 118.44(19) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(2) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 114.66(18) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C7 127.4(2) . . ?
C6 C7 H7 106.9 . . ?
C6 C7 C8 115.41(19) . . ?
C6 C7 C23 109.05(17) . . ?
C8 C7 H7 106.9 . . ?
C8 C7 C23 111.36(17) . . ?
C23 C7 H7 106.9 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.57(19) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 117.1(2) . . ?
O2 C9 C8 121.3(2) . . ?
O2 C9 C10 121.4(2) . . ?
C11 C10 C9 123.3(2) . . ?
C11 C10 C15 118.4(2) . . ?
C15 C10 C9 118.3(3) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.6(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C21 121.4(2) . . ?
O3 C16 C17 116.50(19) . . ?
O3 C16 C21 122.05(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 116.9(2) . . ?
C16 C21 C22 121.49(18) . . ?
C20 C21 C22 121.62(19) . . ?
C21 C22 H22 109.7 . . ?
C21 C22 C23 112.28(16) . . ?
C21 C22 C31 112.21(16) . . ?
C23 C22 H22 109.7 . . ?
C31 C22 H22 109.7 . . ?
C31 C22 C23 103.19(15) . . ?
C7 C23 C22 115.45(16) . . ?
C7 C23 H23 108.5 . . ?
C7 C23 C24 111.25(16) . . ?
C22 C23 H23 108.5 . . ?
C22 C23 C24 104.36(15) . . ?
C24 C23 H23 108.5 . . ?
C25 C24 C23 114.36(16) . . ?
O1 C24 C23 112.76(16) . . ?
O1 C24 C25 106.10(16) . . ?
O4 C24 C23 106.30(15) . . ?
O4 C24 C25 108.05(16) . . ?
O4 C24 O1 109.14(16) . . ?
C26 C25 C24 118.13(19) . . ?
C30 C25 C24 122.70(19) . . ?
C30 C25 C26 119.2(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.0(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C22 C31 H31 109.7 . . ?
C32 C31 C22 113.59(17) . . ?
C32 C31 H31 109.7 . . ?
O4 C31 C22 105.37(15) . . ?
O4 C31 H31 109.7 . . ?
O4 C31 C32 108.55(16) . . ?
C33 C32 C31 113.61(19) . . ?
O3 C32 C31 110.27(16) . . ?
O3 C32 C33 105.38(16) . . ?
O5 C32 C31 102.99(15) . . ?
O5 C32 C33 114.22(18) . . ?
O5 C32 O3 110.49(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C35 C34 O5 113.0(3) . . ?
O5 C34 H34A 109.0 . . ?
O5 C34 H34B 109.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 O1 C24 114.62(15) . . ?
C16 O3 C32 115.66(15) . . ?
C24 O4 C31 110.66(14) . . ?
C32 O5 C34 116.76(18) . . ?

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
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C6 C7 C8 173.86(18) . . . . ?
C1 C6 C7 C23 47.7(2) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
C2 C1 O1 C24 132.1(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C7 -177.6(2) . . . . ?
C5 C6 C7 C8 -7.8(3) . . . . ?
C5 C6 C7 C23 -134.0(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 O1 C24 -50.9(3) . . . . ?
C6 C7 C8 C9 78.0(3) . . . . ?
C6 C7 C23 C22 69.9(2) . . . . ?
C6 C7 C23 C24 -48.7(2) . . . . ?
C7 C8 C9 C10 -174.1(2) . . . . ?
C7 C8 C9 O2 9.8(4) . . . . ?
C7 C23 C24 C25 -116.48(19) . . . . ?
C7 C23 C24 O1 4.9(2) . . . . ?
C7 C23 C24 O4 124.40(17) . . . . ?
C8 C7 C23 C22 -58.6(2) . . . . ?
C8 C7 C23 C24 -177.23(18) . . . . ?
C8 C9 C10 C11 23.5(4) . . . . ?
C8 C9 C10 C15 -154.6(3) . . . . ?
C9 C10 C11 C12 -178.3(2) . . . . ?
C9 C10 C15 C14 177.4(3) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C11 C10 C15 C14 -0.8(5) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C10 0.7(6) . . . . ?
C15 C10 C11 C12 -0.2(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C16 C21 C22 C23 114.8(2) . . . . ?
C16 C21 C22 C31 -0.9(3) . . . . ?
C17 C16 C21 C20 3.1(3) . . . . ?
C17 C16 C21 C22 -175.1(2) . . . . ?
C17 C16 O3 C32 -156.5(2) . . . . ?
C17 C18 C19 C20 2.2(4) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C20 C21 C16 -1.6(3) . . . . ?
C19 C20 C21 C22 176.6(2) . . . . ?
C20 C21 C22 C23 -63.2(2) . . . . ?
C20 C21 C22 C31 -178.94(18) . . . . ?
C21 C16 C17 C18 -2.0(4) . . . . ?
C21 C16 O3 C32 24.6(3) . . . . ?
C21 C22 C23 C7 135.12(18) . . . . ?
C21 C22 C23 C24 -102.46(18) . . . . ?
C21 C22 C31 C32 -28.0(2) . . . . ?
C21 C22 C31 O4 90.69(19) . . . . ?
C22 C23 C24 C25 118.39(18) . . . . ?
C22 C23 C24 O1 -120.28(17) . . . . ?
C22 C23 C24 O4 -0.73(19) . . . . ?
C22 C31 C32 C33 172.95(17) . . . . ?
C22 C31 C32 O3 54.9(2) . . . . ?
C22 C31 C32 O5 -63.0(2) . . . . ?
C22 C31 O4 C24 32.1(2) . . . . ?
C23 C7 C8 C9 -157.0(2) . . . . ?
C23 C22 C31 C32 -149.08(16) . . . . ?
C23 C22 C31 O4 -30.39(19) . . . . ?
C23 C24 C25 C26 -72.8(2) . . . . ?
C23 C24 C25 C30 106.3(2) . . . . ?
C23 C24 O1 C1 45.1(2) . . . . ?
C23 C24 O4 C31 -19.5(2) . . . . ?
C24 C25 C26 C27 178.3(2) . . . . ?
C24 C25 C30 C29 -177.8(2) . . . . ?
C25 C24 O1 C1 171.06(17) . . . . ?
C25 C24 O4 C31 -142.67(16) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C25 C30 C29 1.3(3) . . . . ?
C26 C27 C28 C29 1.4(5) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
C31 C22 C23 C7 -103.84(18) . . . . ?
C31 C22 C23 C24 18.58(18) . . . . ?
C31 C32 O3 C16 -53.0(2) . . . . ?
C31 C32 O5 C34 -179.0(2) . . . . ?
C32 C31 O4 C24 154.13(16) . . . . ?
C33 C32 O3 C16 -176.01(17) . . . . ?
C33 C32 O5 C34 -55.3(3) . . . . ?
C35 C34 O5 C32 -156.2(3) . . . . ?
O1 C1 C2 C3 176.9(2) . . . . ?
O1 C1 C6 C5 -177.32(19) . . . . ?
O1 C1 C6 C7 1.2(3) . . . . ?
O1 C24 C25 C26 162.28(19) . . . . ?
O1 C24 C25 C30 -18.6(3) . . . . ?
O1 C24 O4 C31 102.38(17) . . . . ?
O2 C9 C10 C11 -160.4(3) . . . . ?
O2 C9 C10 C15 21.5(4) . . . . ?
O3 C16 C17 C18 179.0(2) . . . . ?
O3 C16 C21 C20 -178.00(19) . . . . ?
O3 C16 C21 C22 3.8(3) . . . . ?
O3 C32 O5 C34 63.3(3) . . . . ?
O4 C24 C25 C26 45.3(2) . . . . ?
O4 C24 C25 C30 -135.6(2) . . . . ?
O4 C24 O1 C1 -72.7(2) . . . . ?
O4 C31 C32 C33 56.1(2) . . . . ?
O4 C31 C32 O3 -61.9(2) . . . . ?
O4 C31 C32 O5 -179.82(15) . . . . ?
O5 C32 O3 C16 60.1(2) . . . . ?

_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_201805258
_database_code_depnum_ccdc_archive 'CCDC 1886996'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 O5'
_chemical_formula_sum            'C36 H34 O5'
_chemical_formula_weight         546.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15O3N1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6175(2)
_cell_length_b                   13.9358(3)
_cell_length_c                   20.2592(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.279(2)
_cell_angle_gamma                90
_cell_volume                     2973.48(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7880
_cell_measurement_theta_min      3.8520
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.860
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00    1.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00  -16.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   33.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -28.00   11.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   76.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega  -35.00   -9.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  109.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   74.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   69.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   16.00   46.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega  -32.00   40.00   1.0000    1.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -150.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   86.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00   74.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega  101.00  176.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  173.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
 16 omega   49.00   83.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  115.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 18 omega   98.00  124.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  102.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 20 omega   58.00   89.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   51.00   77.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   99.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
 23 omega  121.00  167.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0651290000
_diffrn_orient_matrix_UB_12      0.0623852000
_diffrn_orient_matrix_UB_13      -0.0571868000
_diffrn_orient_matrix_UB_21      0.0523133000
_diffrn_orient_matrix_UB_22      0.0911343000
_diffrn_orient_matrix_UB_23      0.0369122000
_diffrn_orient_matrix_UB_31      0.1199907000
_diffrn_orient_matrix_UB_32      -0.0058306000
_diffrn_orient_matrix_UB_33      -0.0352789000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4042
_reflns_number_total             5317
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00163(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+0.6536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C23(H23), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C33(H33A,H33B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C27(H27), C28(H28), C29(H29),
  C30(H30), C26(H26)
3.d Fitted hexagon refined as free rotating group:
 C27(C28,C29,C30,C25,C26)
3.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_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
C1 C 0.51143(19) 0.66954(15) 0.45017(10) 0.0454(4) Uani 1 1 d . . . . .
C2 C 0.5856(2) 0.59948(17) 0.42578(12) 0.0587(6) Uani 1 1 d . . . . .
H2 H 0.5678 0.5347 0.4308 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6864(2) 0.6279(2) 0.39391(15) 0.0740(7) Uani 1 1 d . . . . .
H3 H 0.7362 0.5819 0.3764 0.089 Uiso 1 1 calc R . . . .
C4 C 0.7143(2) 0.7236(2) 0.38770(15) 0.0740(7) Uani 1 1 d . . . . .
H4 H 0.7829 0.7419 0.3662 0.089 Uiso 1 1 calc R . . . .
C5 C 0.6407(2) 0.79264(17) 0.41337(11) 0.0565(5) Uani 1 1 d . . . . .
H5 H 0.6613 0.8572 0.4101 0.068 Uiso 1 1 calc R . . . .
C6 C 0.53647(18) 0.76649(14) 0.44395(9) 0.0437(4) Uani 1 1 d . . . . .
C7 C 0.45216(18) 0.83653(13) 0.47424(9) 0.0411(4) Uani 1 1 d . . . . .
H7 H 0.4998 0.8964 0.4827 0.049 Uiso 1 1 calc R . . . .
C8 C 0.32955(19) 0.86009(14) 0.42883(10) 0.0461(4) Uani 1 1 d . . . . .
H8A H 0.3493 0.8708 0.3840 0.055 Uiso 1 1 calc R . . . .
H8B H 0.2725 0.8056 0.4277 0.055 Uiso 1 1 calc R . . . .
C9 C 0.26311(19) 0.94808(14) 0.45179(10) 0.0461(4) Uani 1 1 d . . . . .
C10 C 0.13395(19) 0.97421(15) 0.41931(10) 0.0489(5) Uani 1 1 d . . . . .
C11 C 0.0676(2) 0.9196(2) 0.36930(13) 0.0666(6) Uani 1 1 d . . . . .
H11 H 0.1042 0.8643 0.3543 0.080 Uiso 1 1 calc R . . . .
C12 C -0.0527(3) 0.9469(3) 0.34162(17) 0.0880(9) Uani 1 1 d . . . . .
H12 H -0.0967 0.9104 0.3078 0.106 Uiso 1 1 calc R . . . .
C13 C -0.1076(3) 1.0279(3) 0.36393(18) 0.0894(10) Uani 1 1 d . . . . .
H13 H -0.1888 1.0458 0.3454 0.107 Uiso 1 1 calc R . . . .
C14 C -0.0430(3) 1.0826(2) 0.41348(16) 0.0794(8) Uani 1 1 d . . . . .
H14 H -0.0808 1.1374 0.4284 0.095 Uiso 1 1 calc R . . . .
C15 C 0.0772(2) 1.05678(18) 0.44113(13) 0.0644(6) Uani 1 1 d . . . . .
H15 H 0.1208 1.0944 0.4744 0.077 Uiso 1 1 calc R . . . .
C16 C 0.5218(2) 0.80360(15) 0.71840(10) 0.0502(5) Uani 1 1 d . . . . .
C17 C 0.4896(2) 0.84852(19) 0.77491(12) 0.0613(6) Uani 1 1 d . . . . .
H17 H 0.4939 0.8149 0.8148 0.074 Uiso 1 1 calc R . . . .
C18 C 0.4511(2) 0.94281(19) 0.77198(13) 0.0652(6) Uani 1 1 d . . . . .
H18 H 0.4283 0.9728 0.8097 0.078 Uiso 1 1 calc R . . . .
C19 C 0.4465(2) 0.99287(17) 0.71298(13) 0.0630(6) Uani 1 1 d . . . . .
H19 H 0.4219 1.0570 0.7111 0.076 Uiso 1 1 calc R . . . .
C20 C 0.4784(2) 0.94756(15) 0.65673(11) 0.0537(5) Uani 1 1 d . . . . .
H20 H 0.4752 0.9818 0.6172 0.064 Uiso 1 1 calc R . . . .
C21 C 0.51537(19) 0.85179(15) 0.65806(10) 0.0473(5) Uani 1 1 d . . . . .
C22 C 0.54388(19) 0.80130(14) 0.59555(10) 0.0447(4) Uani 1 1 d . . . . .
H22 H 0.6133 0.8343 0.5773 0.054 Uiso 1 1 calc R . . . .
C23 C 0.42536(18) 0.79655(13) 0.54198(9) 0.0415(4) Uani 1 1 d . . . . .
H23 H 0.3571 0.8344 0.5575 0.050 Uiso 1 1 calc R . . . .
C24 C 0.38556(19) 0.68860(14) 0.53984(10) 0.0450(4) Uani 1 1 d . . . . .
C27 C 0.03275(16) 0.63799(19) 0.49885(15) 0.1358(17) Uani 1 1 d . U . . .
H27 H -0.0260 0.6256 0.4617 0.163 Uiso 1 1 calc R . . . .
C28 C -0.00681(15) 0.6433(2) 0.56157(18) 0.147(2) Uani 1 1 d G U . . .
H28 H -0.0920 0.6345 0.5664 0.177 Uiso 1 1 calc R . . . .
C29 C 0.0809(2) 0.66180(17) 0.61705(13) 0.1256(17) Uani 1 1 d G U . . .
H29 H 0.0545 0.6654 0.6590 0.151 Uiso 1 1 calc R . . . .
C30 C 0.2082(2) 0.67493(14) 0.60981(8) 0.0902(10) Uani 1 1 d G U . . .
H30 H 0.2669 0.6873 0.6469 0.108 Uiso 1 1 calc R . . . .
C25 C 0.24778(13) 0.66959(13) 0.54708(9) 0.0597(6) Uani 1 1 d G . . . .
C26 C 0.16005(18) 0.65112(16) 0.49160(9) 0.0897(9) Uani 1 1 d G U . . .
H26 H 0.1865 0.6475 0.4496 0.108 Uiso 1 1 calc R . . . .
C31 C 0.5780(2) 0.69580(15) 0.60754(10) 0.0486(5) Uani 1 1 d . . . . .
H31 H 0.6360 0.6753 0.5763 0.058 Uiso 1 1 calc R . . . .
C32 C 0.6364(2) 0.67348(16) 0.67826(11) 0.0532(5) Uani 1 1 d . . . . .
C33 C 0.6515(3) 0.56688(17) 0.69329(12) 0.0634(6) Uani 1 1 d . . . . .
H33A H 0.6905 0.5592 0.7389 0.076 Uiso 1 1 calc R . . . .
H33B H 0.5678 0.5379 0.6896 0.076 Uiso 1 1 calc R . . . .
C34 C 0.7304(3) 0.51340(19) 0.64804(15) 0.0746(7) Uani 1 1 d . . . . .
H34A H 0.6922 0.5199 0.6027 0.112 Uiso 1 1 calc GR . . . .
H34B H 0.7344 0.4467 0.6600 0.112 Uiso 1 1 calc GR . . . .
H34C H 0.8147 0.5396 0.6527 0.112 Uiso 1 1 calc GR . . . .
C35 C 0.8265(3) 0.7288(2) 0.74719(13) 0.0735(7) Uani 1 1 d . . . . .
H35A H 0.8733 0.6693 0.7556 0.088 Uiso 1 1 calc R . . . .
H35B H 0.7720 0.7372 0.7818 0.088 Uiso 1 1 calc R . . . .
C36 C 0.9154(3) 0.8103(3) 0.74748(16) 0.0983(11) Uani 1 1 d . . . . .
H36A H 0.9667 0.8026 0.7121 0.147 Uiso 1 1 calc GR . . . .
H36B H 0.9691 0.8123 0.7893 0.147 Uiso 1 1 calc GR . . . .
H36C H 0.8682 0.8691 0.7413 0.147 Uiso 1 1 calc GR . . . .
O1 O 0.40728(14) 0.64128(10) 0.47986(7) 0.0538(4) Uani 1 1 d . . . . .
O2 O 0.31603(16) 0.99819(11) 0.49576(9) 0.0648(4) Uani 1 1 d . . . . .
O3 O 0.55745(17) 0.70878(11) 0.72518(7) 0.0596(4) Uani 1 1 d . . . . .
O4 O 0.46073(15) 0.64507(10) 0.59391(8) 0.0549(4) Uani 1 1 d . . . . .
O5 O 0.75142(15) 0.72514(12) 0.68325(7) 0.0573(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(3) . ?
C1 C6 1.386(3) . ?
C1 O1 1.381(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 C7 1.507(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.531(3) . ?
C7 C23 1.541(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(3) . ?
C9 C10 1.489(3) . ?
C9 O2 1.212(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.397(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 C21 1.389(3) . ?
C16 O3 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(3) . ?
C21 C22 1.512(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.556(3) . ?
C22 C31 1.526(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.562(3) . ?
C24 C25 1.512(2) . ?
C24 O1 1.427(2) . ?
C24 O4 1.408(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C27 C26 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C31 H31 0.9800 . ?
C31 C32 1.519(3) . ?
C31 O4 1.428(3) . ?
C32 C33 1.521(3) . ?
C32 O3 1.432(3) . ?
C32 O5 1.410(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.514(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.477(4) . ?
C35 O5 1.433(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C2 C1 C6 122.1(2) . . ?
O1 C1 C2 118.52(19) . . ?
O1 C1 C6 119.40(17) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 117.64(17) . . ?
C5 C6 C1 118.10(19) . . ?
C5 C6 C7 124.18(19) . . ?
C6 C7 H7 107.6 . . ?
C6 C7 C8 113.45(16) . . ?
C6 C7 C23 108.35(15) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C23 111.95(16) . . ?
C23 C7 H7 107.6 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.46(16) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C10 C9 C8 120.01(17) . . ?
O2 C9 C8 120.04(19) . . ?
O2 C9 C10 119.93(19) . . ?
C11 C10 C9 122.9(2) . . ?
C11 C10 C15 119.0(2) . . ?
C15 C10 C9 118.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C21 121.3(2) . . ?
O3 C16 C17 116.4(2) . . ?
O3 C16 C21 122.28(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 117.6(2) . . ?
C16 C21 C22 121.29(18) . . ?
C20 C21 C22 121.08(19) . . ?
C21 C22 H22 109.7 . . ?
C21 C22 C23 111.96(16) . . ?
C21 C22 C31 112.56(16) . . ?
C23 C22 H22 109.7 . . ?
C31 C22 H22 109.7 . . ?
C31 C22 C23 103.00(16) . . ?
C7 C23 C22 112.44(15) . . ?
C7 C23 H23 108.6 . . ?
C7 C23 C24 113.80(15) . . ?
C22 C23 H23 108.6 . . ?
C22 C23 C24 104.62(15) . . ?
C24 C23 H23 108.6 . . ?
C25 C24 C23 115.33(16) . . ?
O1 C24 C23 113.35(16) . . ?
O1 C24 C25 105.33(16) . . ?
O4 C24 C23 105.58(16) . . ?
O4 C24 C25 108.00(16) . . ?
O4 C24 O1 109.06(16) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30 C25 C24 119.17(14) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 C24 120.77(14) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C31 H31 109.5 . . ?
C32 C31 C22 114.05(17) . . ?
C32 C31 H31 109.5 . . ?
O4 C31 C22 105.20(16) . . ?
O4 C31 H31 109.5 . . ?
O4 C31 C32 108.82(17) . . ?
C31 C32 C33 114.12(19) . . ?
O3 C32 C31 110.63(18) . . ?
O3 C32 C33 104.96(18) . . ?
O5 C32 C31 102.08(17) . . ?
O5 C32 C33 114.6(2) . . ?
O5 C32 O3 110.58(18) . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.3(2) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
O5 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
O5 C35 C36 108.2(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 O1 C24 117.63(15) . . ?
C16 O3 C32 116.12(16) . . ?
C24 O4 C31 109.37(15) . . ?
C32 O5 C35 117.38(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O2 0.98 2.44 3.369(3) 158.2 3_676

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
C1 C2 C3 C4 1.4(4) . . . . ?
C1 C6 C7 C8 -84.4(2) . . . . ?
C1 C6 C7 C23 40.6(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C6 C7 -178.08(19) . . . . ?
C2 C1 O1 C24 137.0(2) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
C5 C6 C7 C8 99.0(2) . . . . ?
C5 C6 C7 C23 -136.1(2) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C1 O1 C24 -44.8(3) . . . . ?
C6 C7 C8 C9 -165.29(16) . . . . ?
C6 C7 C23 C22 71.51(19) . . . . ?
C6 C7 C23 C24 -47.2(2) . . . . ?
C7 C8 C9 C10 -171.73(17) . . . . ?
C7 C8 C9 O2 9.6(3) . . . . ?
C7 C23 C24 C25 -108.86(19) . . . . ?
C7 C23 C24 O1 12.7(2) . . . . ?
C7 C23 C24 O4 132.00(16) . . . . ?
C8 C7 C23 C22 -162.64(15) . . . . ?
C8 C7 C23 C24 78.6(2) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C8 C9 C10 C15 -178.8(2) . . . . ?
C9 C10 C11 C12 179.2(2) . . . . ?
C9 C10 C15 C14 -178.7(2) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C10 C15 C14 0.4(4) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C10 -0.5(4) . . . . ?
C15 C10 C11 C12 0.1(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C16 C21 C22 C23 115.8(2) . . . . ?
C16 C21 C22 C31 0.3(3) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C17 C16 C21 C22 -176.7(2) . . . . ?
C17 C16 O3 C32 -156.0(2) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C16 -1.4(3) . . . . ?
C19 C20 C21 C22 176.9(2) . . . . ?
C20 C21 C22 C23 -62.5(2) . . . . ?
C20 C21 C22 C31 -177.96(19) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C21 C16 O3 C32 25.4(3) . . . . ?
C21 C22 C23 C7 126.83(17) . . . . ?
C21 C22 C23 C24 -109.17(17) . . . . ?
C21 C22 C31 C32 -27.3(3) . . . . ?
C21 C22 C31 O4 91.89(19) . . . . ?
C22 C23 C24 C25 128.03(17) . . . . ?
C22 C23 C24 O1 -110.43(18) . . . . ?
C22 C23 C24 O4 8.89(19) . . . . ?
C22 C31 C32 C33 170.94(19) . . . . ?
C22 C31 C32 O3 52.8(2) . . . . ?
C22 C31 C32 O5 -64.8(2) . . . . ?
C22 C31 O4 C24 37.2(2) . . . . ?
C23 C7 C8 C9 71.7(2) . . . . ?
C23 C22 C31 C32 -148.04(17) . . . . ?
C23 C22 C31 O4 -28.87(19) . . . . ?
C23 C24 C25 C30 -77.31(19) . . . . ?
C23 C24 C25 C26 99.88(18) . . . . ?
C23 C24 O1 C1 33.9(2) . . . . ?
C23 C24 O4 C31 -28.6(2) . . . . ?
C24 C25 C26 C27 -177.16(18) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C29 C30 C25 C24 177.21(17) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C24 O1 C1 160.88(16) . . . . ?
C25 C24 O4 C31 -152.54(15) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C31 C22 C23 C7 -112.00(17) . . . . ?
C31 C22 C23 C24 11.99(19) . . . . ?
C31 C32 C33 C34 57.5(3) . . . . ?
C31 C32 O3 C16 -51.8(3) . . . . ?
C31 C32 O5 C35 173.41(19) . . . . ?
C32 C31 O4 C24 159.78(16) . . . . ?
C33 C32 O3 C16 -175.33(19) . . . . ?
C33 C32 O5 C35 -62.7(3) . . . . ?
C36 C35 O5 C32 -160.8(2) . . . . ?
O1 C1 C2 C3 177.5(2) . . . . ?
O1 C1 C6 C5 -179.33(19) . . . . ?
O1 C1 C6 C7 3.8(3) . . . . ?
O1 C24 C25 C30 156.92(14) . . . . ?
O1 C24 C25 C26 -25.9(2) . . . . ?
O1 C24 O4 C31 93.48(18) . . . . ?
O2 C9 C10 C11 -179.3(2) . . . . ?
O2 C9 C10 C15 -0.2(3) . . . . ?
O3 C16 C17 C18 -179.0(2) . . . . ?
O3 C16 C21 C20 -179.9(2) . . . . ?
O3 C16 C21 C22 1.8(3) . . . . ?
O3 C32 C33 C34 178.8(2) . . . . ?
O3 C32 O5 C35 55.7(3) . . . . ?
O4 C24 C25 C30 40.5(2) . . . . ?
O4 C24 C25 C26 -142.33(15) . . . . ?
O4 C24 O1 C1 -83.4(2) . . . . ?
O4 C31 C32 C33 53.8(2) . . . . ?
O4 C31 C32 O3 -64.3(2) . . . . ?
O4 C31 C32 O5 178.06(15) . . . . ?
O5 C32 C33 C34 -59.7(3) . . . . ?
O5 C32 O3 C16 60.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
