# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cu_190113a_0m
_database_code_depnum_ccdc_archive 'CCDC 1907444'
loop_
_audit_author_name
_audit_author_address
'wangqing kong'
;wuhan university
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 O4, H2 O'
_chemical_formula_sum            'C30 H30 O5'
_chemical_formula_weight         470.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.6633(2)
_cell_length_b                   19.2862(4)
_cell_length_c                   19.4190(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2495.53(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.28
_cell_measurement_theta_min      5.12
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1966 before and 0.1006 after correction. 
The Ratio of minimum to maximum transmission is 0.4713. 
The λ/2 correction factor is 0.0015. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9459
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        64.970
_diffrn_reflns_theta_max         64.970
_diffrn_reflns_theta_min         5.121
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                3673
_reflns_number_total             4089
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1249 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0926
_refine_ls_restrained_S_all      1.061
_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)+(0.1839P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.2483
_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, All O(H) groups, All O(H,H) groups 
2.a Riding coordinates: 
 O5(H5A,H5B) 
2.b Secondary CH2 refined with riding coordinates: 
 C7(H7A,H7B), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), 
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30) 
2.d Idealised Me refined as rotating group: 
 C6(H6A,H6B,H6C), C24(H24A,H24B,H24C) 
2.e Idealised tetrahedral OH refined as rotating group: 
 O3(H3A) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4707(8) -0.4742(2) -0.4417(3) 0.0311(12) Uani 1 1 d . . . . .
C2 C -0.4316(9) -0.5401(3) -0.4838(3) 0.0379(13) Uani 1 1 d . . . . .
C3 C -0.5662(12) -0.5430(3) -0.5455(3) 0.0521(17) Uani 1 1 d . . . . .
H3 H -0.5560 -0.5734 -0.5826 0.062 Uiso 1 1 calc R . . . .
C4 C -0.7228(11) -0.4867(3) -0.5357(3) 0.0489(15) Uani 1 1 d . . . . .
H4 H -0.8316 -0.4775 -0.5643 0.059 Uiso 1 1 calc R . . . .
C5 C -0.6678(9) -0.4487(3) -0.4710(3) 0.0379(13) Uani 1 1 d . . . . .
C6 C -0.3042(12) -0.4219(4) -0.4582(4) 0.0565(18) Uani 1 1 d . . . . .
H6A H -0.1789 -0.4386 -0.4403 0.085 Uiso 1 1 calc GR . . . .
H6B H -0.3357 -0.3781 -0.4374 0.085 Uiso 1 1 calc GR . . . .
H6C H -0.2938 -0.4163 -0.5072 0.085 Uiso 1 1 calc GR . . . .
C7 C -0.4825(9) -0.4911(2) -0.3650(3) 0.0349(12) Uani 1 1 d . . . . .
H7A H -0.6037 -0.5176 -0.3565 0.042 Uiso 1 1 calc R . . . .
H7B H -0.3691 -0.5201 -0.3528 0.042 Uiso 1 1 calc R . . . .
C8 C -0.4830(8) -0.4285(2) -0.3191(3) 0.0293(11) Uani 1 1 d . . . . .
H8 H -0.5628 -0.3912 -0.3322 0.035 Uiso 1 1 calc R . . . .
C9 C -0.3783(7) -0.4222(2) -0.2612(3) 0.0255(10) Uani 1 1 d . . . . .
C10 C -0.2464(8) -0.4792(2) -0.2351(3) 0.0269(10) Uani 1 1 d . . . . .
C11 C -0.3157(9) -0.5293(3) -0.1899(3) 0.0393(13) Uani 1 1 d . . . . .
H11 H -0.4464 -0.5267 -0.1733 0.047 Uiso 1 1 calc R . . . .
C12 C -0.1930(12) -0.5830(3) -0.1692(3) 0.0494(16) Uani 1 1 d . . . . .
H12 H -0.2417 -0.6161 -0.1386 0.059 Uiso 1 1 calc R . . . .
C13 C -0.0019(11) -0.5882(3) -0.1929(4) 0.0553(18) Uani 1 1 d . . . . .
H13 H 0.0787 -0.6251 -0.1793 0.066 Uiso 1 1 calc R . . . .
C14 C 0.0717(11) -0.5390(4) -0.2370(4) 0.0608(19) Uani 1 1 d . . . . .
H14 H 0.2021 -0.5428 -0.2537 0.073 Uiso 1 1 calc R . . . .
C15 C -0.0483(10) -0.4834(3) -0.2568(4) 0.0495(16) Uani 1 1 d . . . . .
H15 H 0.0047 -0.4489 -0.2848 0.059 Uiso 1 1 calc R . . . .
C16 C -0.3915(7) -0.3592(2) -0.2169(3) 0.0234(10) Uani 1 1 d . . . . .
C17 C -0.4508(7) -0.3632(2) -0.1423(2) 0.0264(10) Uani 1 1 d . . . . .
H17A H -0.3423 -0.3815 -0.1144 0.032 Uiso 1 1 calc R . . . .
H17B H -0.5689 -0.3919 -0.1362 0.032 Uiso 1 1 calc R . . . .
C18 C -0.4947(7) -0.2877(2) -0.1240(2) 0.0242(10) Uani 1 1 d . . . . .
C19 C -0.3763(6) -0.2435(2) -0.1765(2) 0.0230(10) Uani 1 1 d . . . . .
C20 C -0.3549(6) -0.2932(2) -0.2373(3) 0.0220(9) Uani 1 1 d . . . . .
C21 C -0.7102(7) -0.2696(2) -0.1428(3) 0.0276(11) Uani 1 1 d . . . . .
C22 C -0.7181(7) -0.2030(3) -0.1845(3) 0.0377(13) Uani 1 1 d . . . . .
H22A H -0.7727 -0.2116 -0.2300 0.045 Uiso 1 1 calc R . . . .
H22B H -0.8007 -0.1686 -0.1616 0.045 Uiso 1 1 calc R . . . .
C23 C -0.5026(7) -0.1786(2) -0.1893(3) 0.0283(11) Uani 1 1 d . . . . .
H23A H -0.4750 -0.1435 -0.1547 0.034 Uiso 1 1 calc R . . . .
H23B H -0.4749 -0.1594 -0.2344 0.034 Uiso 1 1 calc R . . . .
C24 C -0.4584(9) -0.2691(3) -0.0488(3) 0.0388(13) Uani 1 1 d . . . . .
H24A H -0.4855 -0.2207 -0.0419 0.058 Uiso 1 1 calc GR . . . .
H24B H -0.3212 -0.2787 -0.0371 0.058 Uiso 1 1 calc GR . . . .
H24C H -0.5456 -0.2962 -0.0201 0.058 Uiso 1 1 calc GR . . . .
C25 C -0.2798(8) -0.2707(2) -0.3056(3) 0.0283(11) Uani 1 1 d . . . . .
C26 C -0.4017(9) -0.2340(3) -0.3509(3) 0.0388(13) Uani 1 1 d . . . . .
H26 H -0.5333 -0.2239 -0.3384 0.047 Uiso 1 1 calc R . . . .
C27 C -0.3306(11) -0.2123(3) -0.4140(3) 0.0497(16) Uani 1 1 d . . . . .
H27 H -0.4137 -0.1873 -0.4433 0.060 Uiso 1 1 calc R . . . .
C28 C -0.1371(13) -0.2277(3) -0.4338(4) 0.0542(19) Uani 1 1 d . . . . .
H28 H -0.0890 -0.2129 -0.4763 0.065 Uiso 1 1 calc R . . . .
C29 C -0.0165(11) -0.2648(3) -0.3903(4) 0.0513(17) Uani 1 1 d . . . . .
H29 H 0.1137 -0.2757 -0.4038 0.062 Uiso 1 1 calc R . . . .
C30 C -0.0843(9) -0.2864(3) -0.3268(3) 0.0380(13) Uani 1 1 d . . . . .
H30 H 0.0001 -0.3116 -0.2979 0.046 Uiso 1 1 calc R . . . .
O1 O -0.3047(9) -0.5819(3) -0.4708(3) 0.0715(18) Uani 1 1 d . . . . .
O2 O -0.7682(10) -0.4027(3) -0.4467(3) 0.0781(19) Uani 1 1 d . . . . .
O3 O -0.1842(5) -0.22012(18) -0.1543(2) 0.0352(9) Uani 1 1 d . . . . .
H3A H -0.1105 -0.2536 -0.1481 0.053 Uiso 1 1 calc GR . . . .
O4 O -0.8553(6) -0.3040(2) -0.1276(3) 0.0512(12) Uani 1 1 d . . . . .
O5 O -0.8754(9) -0.5918(3) -0.4195(4) 0.0797(18) Uani 1 1 d . . . . .
H5A H -0.8586 -0.6249 -0.3913 0.120 Uiso 1 1 d R . . . .
H5B H -0.9869 -0.5887 -0.4387 0.120 Uiso 1 1 d 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
C1 C2 1.534(6) . ?
C1 C5 1.513(8) . ?
C1 C6 1.533(9) . ?
C1 C7 1.527(7) . ?
C2 C3 1.498(8) . ?
C2 O1 1.194(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.519(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.501(8) . ?
C5 O2 1.207(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.501(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.329(7) . ?
C9 C10 1.495(6) . ?
C9 C16 1.490(6) . ?
C10 C11 1.385(7) . ?
C10 C15 1.389(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.504(7) . ?
C16 C20 1.355(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.527(6) . ?
C18 C19 1.544(7) . ?
C18 C21 1.522(6) . ?
C18 C24 1.523(7) . ?
C19 C20 1.528(6) . ?
C19 C23 1.529(6) . ?
C19 O3 1.424(6) . ?
C20 C25 1.482(7) . ?
C21 C22 1.518(7) . ?
C21 O4 1.209(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.514(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.392(8) . ?
C25 C30 1.399(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(9) . ?
C30 H30 0.9300 . ?
O3 H3A 0.8200 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8331 . ?

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
C5 C1 C2 102.5(4) . . ?
C5 C1 C6 109.6(5) . . ?
C5 C1 C7 113.0(5) . . ?
C6 C1 C2 108.2(5) . . ?
C7 C1 C2 110.6(4) . . ?
C7 C1 C6 112.4(5) . . ?
C3 C2 C1 110.8(5) . . ?
O1 C2 C1 124.5(5) . . ?
O1 C2 C3 124.6(5) . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.5(5) . . ?
C4 C3 H3 126.7 . . ?
C3 C4 H4 126.7 . . ?
C5 C4 C3 106.7(5) . . ?
C5 C4 H4 126.7 . . ?
C4 C5 C1 111.6(5) . . ?
O2 C5 C1 125.0(6) . . ?
O2 C5 C4 123.4(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C1 114.1(4) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8 117.4 . . ?
C9 C8 C7 125.1(4) . . ?
C9 C8 H8 117.4 . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 C16 122.1(4) . . ?
C16 C9 C10 116.0(4) . . ?
C11 C10 C9 122.1(5) . . ?
C11 C10 C15 117.9(5) . . ?
C15 C10 C9 120.0(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.6(6) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C9 C16 C17 122.0(4) . . ?
C20 C16 C9 125.9(4) . . ?
C20 C16 C17 112.1(4) . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
C16 C17 C18 103.1(4) . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C17 C18 C19 105.9(4) . . ?
C21 C18 C17 110.1(4) . . ?
C21 C18 C19 101.4(4) . . ?
C21 C18 C24 109.0(4) . . ?
C24 C18 C17 114.6(4) . . ?
C24 C18 C19 114.9(4) . . ?
C20 C19 C18 102.2(3) . . ?
C20 C19 C23 116.1(4) . . ?
C23 C19 C18 106.1(4) . . ?
O3 C19 C18 115.7(4) . . ?
O3 C19 C20 110.5(4) . . ?
O3 C19 C23 106.5(4) . . ?
C16 C20 C19 110.3(4) . . ?
C16 C20 C25 126.6(4) . . ?
C25 C20 C19 122.6(4) . . ?
C22 C21 C18 110.7(4) . . ?
O4 C21 C18 124.7(4) . . ?
O4 C21 C22 124.5(4) . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 C21 105.2(4) . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C19 C23 H23A 110.8 . . ?
C19 C23 H23B 110.8 . . ?
C22 C23 C19 104.9(4) . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C20 121.2(5) . . ?
C26 C25 C30 117.9(5) . . ?
C30 C25 C20 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(6) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(6) . . ?
C29 C30 H30 119.9 . . ?
C19 O3 H3A 109.5 . . ?
H5A O5 H5B 117.3 . . ?

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 -11.5(8) . . . . ?
C1 C7 C8 C9 -136.8(6) . . . . ?
C2 C1 C5 C4 -11.5(6) . . . . ?
C2 C1 C5 O2 169.8(7) . . . . ?
C2 C1 C7 C8 169.5(5) . . . . ?
C2 C3 C4 C5 3.9(7) . . . . ?
C3 C4 C5 C1 5.1(7) . . . . ?
C3 C4 C5 O2 -176.2(7) . . . . ?
C5 C1 C2 C3 14.1(6) . . . . ?
C5 C1 C2 O1 -169.1(7) . . . . ?
C5 C1 C7 C8 -76.3(6) . . . . ?
C6 C1 C2 C3 -101.7(6) . . . . ?
C6 C1 C2 O1 75.1(8) . . . . ?
C6 C1 C5 C4 103.2(6) . . . . ?
C6 C1 C5 O2 -75.5(8) . . . . ?
C6 C1 C7 C8 48.5(7) . . . . ?
C7 C1 C2 C3 134.8(6) . . . . ?
C7 C1 C2 O1 -48.4(9) . . . . ?
C7 C1 C5 C4 -130.6(5) . . . . ?
C7 C1 C5 O2 50.7(8) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C7 C8 C9 C16 -178.0(5) . . . . ?
C8 C9 C10 C11 -91.4(7) . . . . ?
C8 C9 C10 C15 87.9(7) . . . . ?
C8 C9 C16 C17 123.0(5) . . . . ?
C8 C9 C16 C20 -56.5(7) . . . . ?
C9 C10 C11 C12 177.0(5) . . . . ?
C9 C10 C15 C14 -175.2(6) . . . . ?
C9 C16 C17 C18 -166.3(4) . . . . ?
C9 C16 C20 C19 -177.8(4) . . . . ?
C9 C16 C20 C25 -5.0(8) . . . . ?
C10 C9 C16 C17 -54.6(6) . . . . ?
C10 C9 C16 C20 125.8(5) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C10 C15 C14 4.1(10) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C12 C13 C14 C15 0.7(11) . . . . ?
C13 C14 C15 C10 -3.4(11) . . . . ?
C15 C10 C11 C12 -2.2(9) . . . . ?
C16 C9 C10 C11 86.3(6) . . . . ?
C16 C9 C10 C15 -94.5(6) . . . . ?
C16 C17 C18 C19 -23.4(5) . . . . ?
C16 C17 C18 C21 85.5(5) . . . . ?
C16 C17 C18 C24 -151.2(4) . . . . ?
C16 C20 C25 C26 111.3(6) . . . . ?
C16 C20 C25 C30 -68.1(7) . . . . ?
C17 C16 C20 C19 2.6(5) . . . . ?
C17 C16 C20 C25 175.4(5) . . . . ?
C17 C18 C19 C20 24.7(5) . . . . ?
C17 C18 C19 C23 146.7(4) . . . . ?
C17 C18 C19 O3 -95.4(4) . . . . ?
C17 C18 C21 C22 -130.2(5) . . . . ?
C17 C18 C21 O4 48.7(7) . . . . ?
C18 C19 C20 C16 -17.2(5) . . . . ?
C18 C19 C20 C25 169.7(4) . . . . ?
C18 C19 C23 C22 -34.2(5) . . . . ?
C18 C21 C22 C23 -1.9(6) . . . . ?
C19 C18 C21 C22 -18.4(5) . . . . ?
C19 C18 C21 O4 160.6(6) . . . . ?
C19 C20 C25 C26 -76.8(6) . . . . ?
C19 C20 C25 C30 103.8(5) . . . . ?
C20 C16 C17 C18 13.3(5) . . . . ?
C20 C19 C23 C22 78.5(5) . . . . ?
C20 C25 C26 C27 179.1(5) . . . . ?
C20 C25 C30 C29 -179.7(5) . . . . ?
C21 C18 C19 C20 -90.3(4) . . . . ?
C21 C18 C19 C23 31.8(5) . . . . ?
C21 C18 C19 O3 149.6(4) . . . . ?
C21 C22 C23 C19 21.8(6) . . . . ?
C23 C19 C20 C16 -132.1(4) . . . . ?
C23 C19 C20 C25 54.8(6) . . . . ?
C24 C18 C19 C20 152.3(4) . . . . ?
C24 C18 C19 C23 -85.6(5) . . . . ?
C24 C18 C19 O3 32.3(5) . . . . ?
C24 C18 C21 C22 103.2(5) . . . . ?
C24 C18 C21 O4 -77.8(7) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C26 C25 C30 C29 1.0(7) . . . . ?
C26 C27 C28 C29 0.2(9) . . . . ?
C27 C28 C29 C30 -0.7(9) . . . . ?
C28 C29 C30 C25 0.1(9) . . . . ?
C30 C25 C26 C27 -1.5(7) . . . . ?
O1 C2 C3 C4 171.6(7) . . . . ?
O3 C19 C20 C16 106.5(4) . . . . ?
O3 C19 C20 C25 -66.6(6) . . . . ?
O3 C19 C23 C22 -158.1(4) . . . . ?
O4 C21 C22 C23 179.2(6) . . . . ?

_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_mo_191205a_0m
_database_code_depnum_ccdc_archive 'CCDC 2009296'
loop_
_audit_author_name
_audit_author_address
'wangqing kong'
;wuhan university
China
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_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         'C40 H36 N4 O7, C H Cl3'
_chemical_formula_sum            'C41 H37 Cl3 N4 O7'
_chemical_formula_weight         804.09
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.3144(9)
_cell_length_b                   9.8595(7)
_cell_length_c                   14.5355(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.339(2)
_cell_angle_gamma                90
_cell_volume                     1899.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.692
_diffrn_reflns_theta_min         1.536
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                9196
_reflns_number_total             10874
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3895 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10874
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.081
_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)+(0.1266P)²+0.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2025
_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, All O(H) groups 
2. Restrained distances 
 Cl3-C41 = Cl3A-C41A = Cl1-C41 = Cl2-C41 = Cl2A-C41A = Cl1A-C41A 
 1.73 with sigma of 0.01 
 Cl2A-Cl3A 
 2.92 with sigma of 0.04 
 Cl3A-Cl1A 
 2.92 with sigma of 0.04 
 Cl2A-Cl1A 
 2.92 with sigma of 0.04 
 Cl3-Cl1 
 2.92 with sigma of 0.04 
 Cl1-Cl2 
 2.92 with sigma of 0.04 
 Cl2-Cl3 
 2.92 with sigma of 0.04 
 C41-Cl1 \\sim C41A-Cl1A 
 with sigma of 0.02 
 C41-Cl2 \\sim C41A-Cl2A 
 with sigma of 0.02 
 C41-Cl3 \\sim C41A-Cl3A 
 with sigma of 0.02 
 Cl1-Cl2 \\sim Cl1A-Cl2A 
 with sigma of 0.04 
 Cl1-Cl3 \\sim Cl1A-Cl3A 
 with sigma of 0.04 
 Cl2-Cl3 \\sim Cl2A-Cl3A 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(Cl3) \\sim Ueq, Uanis(Cl3A) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(Cl3) = Uanis(Cl2A) 
Uanis(C41) = Uanis(C41A) 
4. Others 
 Sof(C41A)=Sof(H41A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(1) 
 Sof(C41)=Sof(H41)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(1) 
5.a Ternary CH refined with riding coordinates: 
 C9(H9), C41(H41), C41A(H41A) 
5.b Secondary CH2 refined with riding coordinates: 
 C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C29(H29A,H29B), C31(H31A, 
 H31B), C32(H32A,H32B) 
5.c Aromatic/amide H refined with riding coordinates: 
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C19(H19), C20(H20), C22(H22), 
 C23(H23), C35(H35), C36(H36), C38(H38), C39(H39) 
5.d Idealised Me refined as rotating group: 
 C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C) 
5.e Idealised tetrahedral OH refined as rotating group: 
 O5(H5A) 
;
_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 0.7918(2) 0.8341(4) 0.7596(2) 0.0360(6) Uani 1 1 d . . . . .
C2 C 0.8088(2) 0.7011(3) 0.6331(2) 0.0335(6) Uani 1 1 d . . . . .
C3 C 0.9633(2) 0.7450(4) 0.7385(3) 0.0429(7) Uani 1 1 d . . . . .
C4 C 1.0288(4) 0.8434(7) 0.7167(5) 0.0809(18) Uani 1 1 d . . . . .
H4 H 1.0052 0.9212 0.6857 0.097 Uiso 1 1 calc R . . . .
C5 C 1.1319(4) 0.8263(9) 0.7412(5) 0.092(2) Uani 1 1 d . . . . .
H5 H 1.1778 0.8910 0.7248 0.111 Uiso 1 1 calc R . . . .
C6 C 1.1647(3) 0.7129(7) 0.7899(4) 0.0692(14) Uani 1 1 d . . . . .
H6 H 1.2331 0.7020 0.8078 0.083 Uiso 1 1 calc R . . . .
C7 C 1.0990(4) 0.6174(7) 0.8119(4) 0.0726(14) Uani 1 1 d . . . . .
H7 H 1.1221 0.5418 0.8458 0.087 Uiso 1 1 calc R . . . .
C8 C 0.9961(3) 0.6312(6) 0.7841(4) 0.0631(12) Uani 1 1 d . . . . .
H8 H 0.9509 0.5633 0.7968 0.076 Uiso 1 1 calc R . . . .
C9 C 0.6349(2) 0.7419(3) 0.55572(18) 0.0284(5) Uani 1 1 d . . . . .
H9 H 0.6344 0.6553 0.5225 0.034 Uiso 1 1 calc R . . . .
C10 C 0.6563(3) 0.8554(4) 0.4879(2) 0.0405(7) Uani 1 1 d . . . . .
H10A H 0.5974 0.8633 0.4436 0.049 Uiso 1 1 calc R . . . .
H10B H 0.6615 0.9395 0.5226 0.049 Uiso 1 1 calc R . . . .
C11 C 0.7487(3) 0.8472(4) 0.4327(3) 0.0438(7) Uani 1 1 d . . . . .
C12 C 0.8489(3) 0.8916(5) 0.4839(3) 0.0514(9) Uani 1 1 d . . . . .
C13 C 0.9343(4) 0.8224(6) 0.4399(4) 0.0695(14) Uani 1 1 d . . . . .
H13A H 0.9659 0.8851 0.4000 0.083 Uiso 1 1 calc R . . . .
H13B H 0.9850 0.7901 0.4870 0.083 Uiso 1 1 calc R . . . .
C14 C 0.8880(4) 0.7053(7) 0.3846(4) 0.0686(13) Uani 1 1 d . . . . .
H14A H 0.9148 0.6201 0.4095 0.082 Uiso 1 1 calc R . . . .
H14B H 0.9028 0.7123 0.3207 0.082 Uiso 1 1 calc R . . . .
C15 C 0.7745(3) 0.7119(5) 0.3911(3) 0.0510(9) Uani 1 1 d . . . . .
C16 C 0.7308(5) 0.9473(6) 0.3499(4) 0.0725(15) Uani 1 1 d . . . . .
H16A H 0.6763 0.9148 0.3078 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.7910 0.9535 0.3185 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.7142 1.0352 0.3724 0.109 Uiso 1 1 calc GR . . . .
C17 C 0.53116(19) 0.7616(3) 0.59112(18) 0.0274(5) Uani 1 1 d . . . . .
C18 C 0.4436(2) 0.7653(3) 0.51918(18) 0.0276(5) Uani 1 1 d . . . . .
C19 C 0.4339(3) 0.6722(3) 0.4472(2) 0.0353(6) Uani 1 1 d . . . . .
H19 H 0.4851 0.6093 0.4418 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3498(3) 0.6707(4) 0.3830(2) 0.0391(7) Uani 1 1 d . . . . .
H20 H 0.3444 0.6067 0.3358 0.047 Uiso 1 1 calc R . . . .
C21 C 0.2740(2) 0.7655(4) 0.3900(2) 0.0381(6) Uani 1 1 d . . . . .
C22 C 0.2835(3) 0.8637(4) 0.4594(2) 0.0395(7) Uani 1 1 d . . . . .
H22 H 0.2335 0.9287 0.4634 0.047 Uiso 1 1 calc R . . . .
C23 C 0.3678(2) 0.8633(3) 0.5221(2) 0.0344(6) Uani 1 1 d . . . . .
H23 H 0.3746 0.9299 0.5675 0.041 Uiso 1 1 calc R . . . .
C24 C 0.1853(3) 0.7656(6) 0.3248(3) 0.0536(10) Uani 1 1 d . . . . .
C25 C 0.52037(19) 0.7721(3) 0.68198(19) 0.0284(5) Uani 1 1 d . . . . .
C26 C 0.60835(19) 0.7713(3) 0.75686(18) 0.0266(5) Uani 1 1 d . . . . .
C27 C 0.5708(2) 0.8758(3) 0.8277(2) 0.0304(5) Uani 1 1 d . . . . .
C28 C 0.4579(2) 0.8361(3) 0.8265(2) 0.0322(5) Uani 1 1 d . . . . .
C29 C 0.4241(2) 0.7847(4) 0.7292(2) 0.0368(6) Uani 1 1 d . . . . .
H29A H 0.3907 0.6975 0.7318 0.044 Uiso 1 1 calc R . . . .
H29B H 0.3781 0.8485 0.6967 0.044 Uiso 1 1 calc R . . . .
C30 C 0.4597(3) 0.7302(4) 0.9031(2) 0.0394(7) Uani 1 1 d . . . . .
C31 C 0.5472(3) 0.7599(5) 0.9745(2) 0.0480(8) Uani 1 1 d . . . . .
H31A H 0.5865 0.6785 0.9888 0.058 Uiso 1 1 calc R . . . .
H31B H 0.5230 0.7941 1.0310 0.058 Uiso 1 1 calc R . . . .
C32 C 0.6114(3) 0.8678(4) 0.9307(2) 0.0381(6) Uani 1 1 d . . . . .
H32A H 0.6820 0.8417 0.9367 0.046 Uiso 1 1 calc R . . . .
H32B H 0.6050 0.9549 0.9606 0.046 Uiso 1 1 calc R . . . .
C33 C 0.3927(3) 0.9537(4) 0.8569(3) 0.0482(8) Uani 1 1 d . . . . .
H33A H 0.4147 0.9787 0.9193 0.072 Uiso 1 1 calc GR . . . .
H33B H 0.3233 0.9257 0.8533 0.072 Uiso 1 1 calc GR . . . .
H33C H 0.3992 1.0302 0.8169 0.072 Uiso 1 1 calc GR . . . .
C34 C 0.6283(2) 0.6268(3) 0.79449(19) 0.0292(5) Uani 1 1 d . . . . .
C35 C 0.5691(2) 0.5168(3) 0.7621(2) 0.0348(6) Uani 1 1 d . . . . .
H35 H 0.5153 0.5317 0.7177 0.042 Uiso 1 1 calc R . . . .
C36 C 0.5882(3) 0.3855(3) 0.7945(3) 0.0391(7) Uani 1 1 d . . . . .
H36 H 0.5461 0.3147 0.7733 0.047 Uiso 1 1 calc R . . . .
C37 C 0.6698(3) 0.3607(3) 0.8579(2) 0.0369(6) Uani 1 1 d . . . . .
C38 C 0.7302(3) 0.4681(4) 0.8909(3) 0.0422(7) Uani 1 1 d . . . . .
H38 H 0.7850 0.4522 0.9339 0.051 Uiso 1 1 calc R . . . .
C39 C 0.7094(3) 0.5986(3) 0.8600(2) 0.0391(7) Uani 1 1 d . . . . .
H39 H 0.7503 0.6694 0.8833 0.047 Uiso 1 1 calc R . . . .
C40 C 0.7738(4) 0.1972(5) 0.9428(4) 0.0573(10) Uani 1 1 d . . . . .
H40A H 0.8320 0.2235 0.9127 0.086 Uiso 1 1 calc GR . . . .
H40B H 0.7763 0.1014 0.9548 0.086 Uiso 1 1 calc GR . . . .
H40C H 0.7732 0.2455 1.0001 0.086 Uiso 1 1 calc GR . . . .
N1 N 0.85744(19) 0.7611(3) 0.7120(2) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.69679(18) 0.8210(3) 0.71086(17) 0.0316(5) Uani 1 1 d . . . . .
N3 N 0.70969(17) 0.7332(3) 0.63514(17) 0.0313(5) Uani 1 1 d . . . . .
N4 N 0.1151(3) 0.7677(7) 0.2736(3) 0.0787(15) Uani 1 1 d . . . . .
O1 O 0.8109(2) 0.8968(3) 0.83031(19) 0.0492(6) Uani 1 1 d . . . . .
O2 O 0.84632(18) 0.6381(3) 0.57376(19) 0.0432(5) Uani 1 1 d . . . . .
O3 O 0.8571(3) 0.9713(4) 0.5465(3) 0.0689(9) Uani 1 1 d . . . . .
O4 O 0.7150(3) 0.6261(4) 0.3651(2) 0.0652(8) Uani 1 1 d . . . . .
O5 O 0.5799(2) 1.0066(2) 0.78971(18) 0.0409(5) Uani 1 1 d . . . . .
H5A H 0.6043 1.0585 0.8299 0.061 Uiso 1 1 calc GR . . . .
O6 O 0.4002(2) 0.6390(4) 0.9067(2) 0.0555(7) Uani 1 1 d . . . . .
O7 O 0.6849(2) 0.2284(3) 0.8847(2) 0.0534(7) Uani 1 1 d . . . . .
C41 C 0.9263(8) 0.6981(13) 0.1020(8) 0.148(5) Uani 0.809(7) 1 d D . P A 1
H41 H 0.9713 0.7266 0.1558 0.177 Uiso 0.809(7) 1 calc R . P A 1
Cl1 Cl 0.9447(5) 0.7968(11) 0.0115(4) 0.222(4) Uani 0.809(7) 1 d D . P A 1
Cl2 Cl 0.8050(5) 0.7046(11) 0.1280(5) 0.168(4) Uani 0.809(7) 1 d D . P A 1
Cl3 Cl 0.9630(5) 0.5461(9) 0.0650(7) 0.243(4) Uani 0.809(7) 1 d D U P A 1
C41A C 0.939(2) 0.708(4) 0.1120(12) 0.148(5) Uani 0.191(7) 1 d D . P A 2
H41A H 0.9809 0.7881 0.1287 0.177 Uiso 0.191(7) 1 calc R . P A 2
Cl1A Cl 0.8146(15) 0.755(3) 0.1054(17) 0.136(8) Uani 0.191(7) 1 d D . P A 2
Cl2A Cl 0.9718(19) 0.580(3) 0.189(2) 0.243(4) Uani 0.191(7) 1 d D . P A 2
Cl3A Cl 0.9601(9) 0.658(2) 0.0030(8) 0.116(5) Uani 0.191(7) 1 d D U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.369(4) . ?
C1 N2 1.398(4) . ?
C1 O1 1.205(4) . ?
C2 N1 1.395(4) . ?
C2 N3 1.360(4) . ?
C2 O2 1.208(4) . ?
C3 C4 1.362(6) . ?
C3 C8 1.355(7) . ?
C3 N1 1.435(4) . ?
C4 C5 1.395(7) . ?
C5 C6 1.373(10) . ?
C6 C7 1.344(9) . ?
C7 C8 1.399(6) . ?
C9 C10 1.536(4) . ?
C9 C17 1.531(4) . ?
C9 N3 1.455(3) . ?
C10 C11 1.532(5) . ?
C11 C12 1.530(6) . ?
C11 C15 1.517(6) . ?
C11 C16 1.557(6) . ?
C12 C13 1.518(6) . ?
C12 O3 1.200(6) . ?
C13 C14 1.505(9) . ?
C14 C15 1.523(6) . ?
C15 O4 1.196(6) . ?
C17 C18 1.492(3) . ?
C17 C25 1.346(4) . ?
C18 C19 1.389(4) . ?
C18 C23 1.400(4) . ?
C19 C20 1.389(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.395(5) . ?
C21 C24 1.443(4) . ?
C22 C23 1.378(4) . ?
C24 N4 1.140(5) . ?
C25 C26 1.523(3) . ?
C25 C29 1.515(4) . ?
C26 C27 1.572(4) . ?
C26 C34 1.540(4) . ?
C26 N2 1.490(3) . ?
C27 C28 1.551(4) . ?
C27 C32 1.545(4) . ?
C27 O5 1.413(4) . ?
C28 C29 1.530(4) . ?
C28 C30 1.525(4) . ?
C28 C33 1.538(5) . ?
C30 C31 1.515(5) . ?
C30 O6 1.203(5) . ?
C31 C32 1.539(5) . ?
C34 C35 1.397(4) . ?
C34 C39 1.399(4) . ?
C35 C36 1.393(5) . ?
C36 C37 1.380(5) . ?
C37 C38 1.388(5) . ?
C37 O7 1.371(4) . ?
C38 C39 1.382(5) . ?
C40 O7 1.422(5) . ?
N2 N3 1.424(3) . ?
C41 Cl1 1.673(10) . ?
C41 Cl2 1.694(10) . ?
C41 Cl3 1.680(10) . ?
C41A Cl1A 1.713(13) . ?
C41A Cl2A 1.723(13) . ?
C41A Cl3A 1.709(13) . ?

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
N1 C1 N2 106.6(3) . . ?
O1 C1 N1 127.4(3) . . ?
O1 C1 N2 126.0(3) . . ?
N3 C2 N1 105.1(3) . . ?
O2 C2 N1 127.9(3) . . ?
O2 C2 N3 127.0(3) . . ?
C4 C3 N1 119.6(4) . . ?
C8 C3 C4 121.3(4) . . ?
C8 C3 N1 119.1(3) . . ?
C3 C4 C5 119.4(6) . . ?
C6 C5 C4 119.3(6) . . ?
C7 C6 C5 120.7(4) . . ?
C6 C7 C8 120.3(6) . . ?
C3 C8 C7 119.0(5) . . ?
C17 C9 C10 110.5(2) . . ?
N3 C9 C10 113.5(2) . . ?
N3 C9 C17 108.3(2) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C16 107.3(3) . . ?
C12 C11 C10 115.9(3) . . ?
C12 C11 C16 105.0(4) . . ?
C15 C11 C10 118.6(3) . . ?
C15 C11 C12 103.1(3) . . ?
C15 C11 C16 105.9(4) . . ?
C13 C12 C11 108.6(4) . . ?
O3 C12 C11 124.8(4) . . ?
O3 C12 C13 126.5(4) . . ?
C14 C13 C12 106.5(4) . . ?
C13 C14 C15 107.1(4) . . ?
C11 C15 C14 108.9(4) . . ?
O4 C15 C11 125.4(4) . . ?
O4 C15 C14 125.6(5) . . ?
C18 C17 C9 116.0(2) . . ?
C25 C17 C9 121.4(2) . . ?
C25 C17 C18 122.6(2) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 C23 117.5(3) . . ?
C23 C18 C17 120.9(2) . . ?
C18 C19 C20 121.7(3) . . ?
C21 C20 C19 119.4(3) . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 C24 120.6(3) . . ?
C22 C21 C24 119.2(3) . . ?
C23 C22 C21 119.3(3) . . ?
C22 C23 C18 121.8(3) . . ?
N4 C24 C21 178.9(6) . . ?
C17 C25 C26 123.8(2) . . ?
C17 C25 C29 128.6(2) . . ?
C29 C25 C26 107.7(2) . . ?
C25 C26 C27 101.2(2) . . ?
C25 C26 C34 110.8(2) . . ?
C34 C26 C27 115.4(2) . . ?
N2 C26 C25 105.4(2) . . ?
N2 C26 C27 113.0(2) . . ?
N2 C26 C34 110.3(2) . . ?
C28 C27 C26 101.2(2) . . ?
C32 C27 C26 119.8(2) . . ?
C32 C27 C28 104.5(2) . . ?
O5 C27 C26 107.3(2) . . ?
O5 C27 C28 110.2(2) . . ?
O5 C27 C32 113.0(3) . . ?
C29 C28 C27 107.2(2) . . ?
C29 C28 C33 112.9(3) . . ?
C30 C28 C27 102.4(2) . . ?
C30 C28 C29 115.6(3) . . ?
C30 C28 C33 106.1(3) . . ?
C33 C28 C27 112.3(3) . . ?
C25 C29 C28 104.9(2) . . ?
C31 C30 C28 109.0(3) . . ?
O6 C30 C28 125.3(3) . . ?
O6 C30 C31 125.7(3) . . ?
C30 C31 C32 105.8(3) . . ?
C31 C32 C27 106.1(3) . . ?
C35 C34 C26 121.7(3) . . ?
C35 C34 C39 116.8(3) . . ?
C39 C34 C26 121.5(3) . . ?
C36 C35 C34 121.9(3) . . ?
C37 C36 C35 119.9(3) . . ?
C36 C37 C38 119.4(3) . . ?
O7 C37 C36 116.4(3) . . ?
O7 C37 C38 124.2(3) . . ?
C39 C38 C37 120.4(3) . . ?
C38 C39 C34 121.7(3) . . ?
C1 N1 C2 111.7(2) . . ?
C1 N1 C3 125.4(3) . . ?
C2 N1 C3 122.9(3) . . ?
C1 N2 C26 121.2(2) . . ?
C1 N2 N3 106.2(2) . . ?
N3 N2 C26 107.7(2) . . ?
C2 N3 C9 126.2(2) . . ?
C2 N3 N2 110.2(2) . . ?
N2 N3 C9 117.0(2) . . ?
C37 O7 C40 117.8(3) . . ?
Cl1 C41 Cl2 111.5(7) . . ?
Cl1 C41 Cl3 101.4(8) . . ?
Cl3 C41 Cl2 114.7(9) . . ?
Cl1A C41A Cl2A 114.7(19) . . ?
Cl3A C41A Cl1A 105.5(17) . . ?
Cl3A C41A Cl2A 109.5(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
O5 H5A O7 0.82 2.11 2.878(4) 156.9 1_565

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 N2 N3 C2 -4.1(3) . . . . ?
C1 N2 N3 C9 -157.5(3) . . . . ?
C3 C4 C5 C6 -2.4(12) . . . . ?
C4 C3 C8 C7 2.2(9) . . . . ?
C4 C3 N1 C1 -82.7(6) . . . . ?
C4 C3 N1 C2 98.0(6) . . . . ?
C4 C5 C6 C7 1.6(11) . . . . ?
C5 C6 C7 C8 1.1(10) . . . . ?
C6 C7 C8 C3 -3.0(9) . . . . ?
C8 C3 C4 C5 0.5(10) . . . . ?
C8 C3 N1 C1 97.9(5) . . . . ?
C8 C3 N1 C2 -81.4(5) . . . . ?
C9 C10 C11 C12 -81.3(4) . . . . ?
C9 C10 C11 C15 42.1(5) . . . . ?
C9 C10 C11 C16 161.9(4) . . . . ?
C9 C17 C18 C19 44.8(4) . . . . ?
C9 C17 C18 C23 -135.3(3) . . . . ?
C9 C17 C25 C26 2.6(4) . . . . ?
C9 C17 C25 C29 -176.7(3) . . . . ?
C10 C9 C17 C18 58.3(3) . . . . ?
C10 C9 C17 C25 -123.0(3) . . . . ?
C10 C9 N3 C2 -64.6(4) . . . . ?
C10 C9 N3 N2 84.0(3) . . . . ?
C10 C11 C12 C13 155.3(4) . . . . ?
C10 C11 C12 O3 -26.8(6) . . . . ?
C10 C11 C15 C14 -151.3(4) . . . . ?
C10 C11 C15 O4 30.7(6) . . . . ?
C11 C12 C13 C14 -17.7(6) . . . . ?
C12 C11 C15 C14 -21.7(4) . . . . ?
C12 C11 C15 O4 160.3(4) . . . . ?
C12 C13 C14 C15 3.7(6) . . . . ?
C13 C14 C15 C11 11.6(5) . . . . ?
C13 C14 C15 O4 -170.4(5) . . . . ?
C15 C11 C12 C13 24.2(4) . . . . ?
C15 C11 C12 O3 -157.9(4) . . . . ?
C16 C11 C12 C13 -86.5(5) . . . . ?
C16 C11 C12 O3 91.4(5) . . . . ?
C16 C11 C15 C14 88.2(4) . . . . ?
C16 C11 C15 O4 -89.7(5) . . . . ?
C17 C9 C10 C11 -171.4(3) . . . . ?
C17 C9 N3 C2 172.4(3) . . . . ?
C17 C9 N3 N2 -39.0(3) . . . . ?
C17 C18 C19 C20 176.4(3) . . . . ?
C17 C18 C23 C22 -176.2(3) . . . . ?
C17 C25 C26 C27 143.4(3) . . . . ?
C17 C25 C26 C34 -93.7(3) . . . . ?
C17 C25 C26 N2 25.5(4) . . . . ?
C17 C25 C29 C28 -163.1(3) . . . . ?
C18 C17 C25 C26 -178.8(3) . . . . ?
C18 C17 C25 C29 1.9(5) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C19 C18 C23 C22 3.7(5) . . . . ?
C19 C20 C21 C22 1.7(5) . . . . ?
C19 C20 C21 C24 -179.5(3) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C21 C22 C23 C18 -1.2(5) . . . . ?
C23 C18 C19 C20 -3.5(5) . . . . ?
C24 C21 C22 C23 179.6(3) . . . . ?
C25 C17 C18 C19 -133.8(3) . . . . ?
C25 C17 C18 C23 46.0(4) . . . . ?
C25 C26 C27 C28 41.2(3) . . . . ?
C25 C26 C27 C32 155.2(3) . . . . ?
C25 C26 C27 O5 -74.3(3) . . . . ?
C25 C26 C34 C35 -1.2(4) . . . . ?
C25 C26 C34 C39 176.1(3) . . . . ?
C25 C26 N2 C1 179.8(3) . . . . ?
C25 C26 N2 N3 -57.8(3) . . . . ?
C26 C25 C29 C28 17.6(3) . . . . ?
C26 C27 C28 C29 -31.9(3) . . . . ?
C26 C27 C28 C30 90.2(3) . . . . ?
C26 C27 C28 C33 -156.4(3) . . . . ?
C26 C27 C32 C31 -83.3(3) . . . . ?
C26 C34 C35 C36 178.6(3) . . . . ?
C26 C34 C39 C38 -177.1(3) . . . . ?
C26 N2 N3 C2 -135.4(3) . . . . ?
C26 N2 N3 C9 71.2(3) . . . . ?
C27 C26 C34 C35 113.0(3) . . . . ?
C27 C26 C34 C39 -69.7(4) . . . . ?
C27 C26 N2 C1 70.1(4) . . . . ?
C27 C26 N2 N3 -167.4(2) . . . . ?
C27 C28 C29 C25 9.7(3) . . . . ?
C27 C28 C30 C31 28.7(3) . . . . ?
C27 C28 C30 O6 -152.2(4) . . . . ?
C28 C27 C32 C31 28.9(3) . . . . ?
C28 C30 C31 C32 -11.2(4) . . . . ?
C29 C25 C26 C27 -37.2(3) . . . . ?
C29 C25 C26 C34 85.7(3) . . . . ?
C29 C25 C26 N2 -155.1(3) . . . . ?
C29 C28 C30 C31 144.9(3) . . . . ?
C29 C28 C30 O6 -36.0(5) . . . . ?
C30 C28 C29 C25 -103.8(3) . . . . ?
C30 C31 C32 C27 -11.2(4) . . . . ?
C32 C27 C28 C29 -156.9(3) . . . . ?
C32 C27 C28 C30 -34.8(3) . . . . ?
C32 C27 C28 C33 78.6(3) . . . . ?
C33 C28 C29 C25 133.8(3) . . . . ?
C33 C28 C30 C31 -89.1(3) . . . . ?
C33 C28 C30 O6 89.9(4) . . . . ?
C34 C26 C27 C28 -78.4(3) . . . . ?
C34 C26 C27 C32 35.6(3) . . . . ?
C34 C26 C27 O5 166.1(2) . . . . ?
C34 C26 N2 C1 -60.7(3) . . . . ?
C34 C26 N2 N3 61.8(3) . . . . ?
C34 C35 C36 C37 -2.3(5) . . . . ?
C35 C34 C39 C38 0.3(5) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C35 C36 C37 O7 -178.5(3) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C36 C37 O7 C40 173.8(4) . . . . ?
C37 C38 C39 C34 -0.7(6) . . . . ?
C38 C37 O7 C40 -6.6(6) . . . . ?
C39 C34 C35 C36 1.2(5) . . . . ?
N1 C1 N2 C26 125.3(3) . . . . ?
N1 C1 N2 N3 2.2(3) . . . . ?
N1 C2 N3 C9 154.6(3) . . . . ?
N1 C2 N3 N2 4.3(3) . . . . ?
N1 C3 C4 C5 -179.0(6) . . . . ?
N1 C3 C8 C7 -178.4(5) . . . . ?
N2 C1 N1 C2 0.4(4) . . . . ?
N2 C1 N1 C3 -179.0(3) . . . . ?
N2 C26 C27 C28 153.4(2) . . . . ?
N2 C26 C27 C32 -92.6(3) . . . . ?
N2 C26 C27 O5 37.9(3) . . . . ?
N2 C26 C34 C35 -117.4(3) . . . . ?
N2 C26 C34 C39 59.8(3) . . . . ?
N3 C2 N1 C1 -2.9(4) . . . . ?
N3 C2 N1 C3 176.5(3) . . . . ?
N3 C9 C10 C11 66.8(4) . . . . ?
N3 C9 C17 C18 -176.8(2) . . . . ?
N3 C9 C17 C25 1.9(4) . . . . ?
O1 C1 N1 C2 179.7(4) . . . . ?
O1 C1 N1 C3 0.3(6) . . . . ?
O1 C1 N2 C26 -54.0(5) . . . . ?
O1 C1 N2 N3 -177.1(4) . . . . ?
O2 C2 N1 C1 174.7(4) . . . . ?
O2 C2 N1 C3 -5.9(6) . . . . ?
O2 C2 N3 C9 -23.0(5) . . . . ?
O2 C2 N3 N2 -173.4(3) . . . . ?
O3 C12 C13 C14 164.4(5) . . . . ?
O5 C27 C28 C29 81.5(3) . . . . ?
O5 C27 C28 C30 -156.5(2) . . . . ?
O5 C27 C28 C33 -43.0(4) . . . . ?
O5 C27 C32 C31 148.7(3) . . . . ?
O6 C30 C31 C32 169.7(4) . . . . ?
O7 C37 C38 C39 180.0(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_cu_190514b_0m
_database_code_depnum_ccdc_archive 'CCDC 1946921'
loop_
_audit_author_name
_audit_author_address
'wangqing kong'
;wuhan university
China
;
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H30 O6'
_chemical_formula_sum            'C34 H30 O6'
_chemical_formula_weight         534.58
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   6.6786(13)
_cell_length_b                   19.494(4)
_cell_length_c                   21.437(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.008(9)
_cell_angle_gamma                90.00
_cell_volume                     2789.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.79
_cell_measurement_theta_min      3.06
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4201
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.2470
_diffrn_reflns_av_unetI/netI     0.2148
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7810
_diffrn_reflns_theta_full        50.40
_diffrn_reflns_theta_max         50.40
_diffrn_reflns_theta_min         2.06
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1912
_reflns_number_total             4964
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(8)
_refine_ls_extinction_coef       0.0075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2695
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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
 C19A-C17A = C20A-C19A = C21A-C20A
 1.51 with sigma of 0.01
 C1-C5 = C4-C5 = C3-C4 = C3-C2 = C2-C1
 1.51 with sigma of 0.01
 C21A-C20A = C21A-C16A
 1.51 with sigma of 0.02
 C18-C19 = C20-C19 = C21-C20 = C21-C17 = C17-C18
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C21A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C12(H12), C13(H13), C8A(H8A), C11A(H11A), C12A(H12A),
 C13A(H13A)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C20(H20A,H20B), C21(H21A,H21B),
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C7A(H7AA,H7AB), C19A(H19A,H19B), C20A(H20C,
 H20D)
4.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C26(H26), C25(H25), C24(H24), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A),
 C27A(H27A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A)
4.d Fitted hexagon refined as free rotating group:
 C23(C28,C27,C26,C25,C24), C29(C30,C31,C32,C33,C34), C22A(C23A,C24A,C25A,C26A,
 C27A), C28A(C29A,C30A,C31A,C32A,C33A)
4.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C6A(H6AA,H6AB,H6AC), C34A(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C -0.497(2) 0.8358(9) 0.0396(8) 0.078(5) Uani 1 d . . D .
C2 C -0.589(3) 0.7888(10) 0.0872(8) 0.103(6) Uani 1 d . . D U
H2A H -0.6600 0.8150 0.1179 0.124 Uiso 1 calc . . R .
H2B H -0.6812 0.7566 0.0670 0.124 Uiso 1 calc . . R .
C3 C -0.413(3) 0.7521(10) 0.1170(9) 0.115(7) Uani 1 d . . D .
H3A H -0.4408 0.7034 0.1199 0.138 Uiso 1 calc . . R .
H3B H -0.3852 0.7697 0.1587 0.138 Uiso 1 calc . . R .
C4 C -0.237(3) 0.7644(9) 0.0765(7) 0.081(6) Uani 1 d . . D .
C5 C -0.304(2) 0.8042(9) 0.0184(6) 0.071(5) Uani 1 d . . D .
C6 C -0.153(2) 0.8614(9) 0.0053(7) 0.086(6) Uani 1 d . . . .
H6A H -0.2041 0.8891 -0.0287 0.129 Uiso 1 calc . . GR .
H6B H -0.0278 0.8414 -0.0055 0.129 Uiso 1 calc . . GR .
H6C H -0.1342 0.8894 0.0419 0.129 Uiso 1 calc . . GR .
C7 C -0.330(2) 0.7537(7) -0.0371(6) 0.064(5) Uani 1 d . . . .
H7A H -0.2098 0.7259 -0.0381 0.077 Uiso 1 calc . . R .
H7B H -0.4395 0.7230 -0.0278 0.077 Uiso 1 calc . . R .
C8 C -0.371(2) 0.7814(8) -0.1022(6) 0.066(5) Uani 1 d . . . .
H8 H -0.2598 0.8130 -0.1099 0.079 Uiso 1 calc . . R .
C9 C -0.363(2) 0.7278(8) -0.1526(7) 0.058(4) Uani 1 d . . . .
C10 C -0.387(2) 0.7544(8) -0.2089(8) 0.064(4) Uani 1 d . . . .
C11 C -0.418(2) 0.8320(8) -0.2178(7) 0.064(4) Uani 1 d . . . .
H11 H -0.3011 0.8569 -0.2003 0.076 Uiso 1 calc . . R .
C12 C -0.596(2) 0.8480(8) -0.1818(7) 0.067(5) Uani 1 d . . . .
H12 H -0.6221 0.8974 -0.1835 0.081 Uiso 1 calc . . R .
C13 C -0.569(2) 0.8251(8) -0.1131(6) 0.060(4) Uani 1 d . . . U
H13 H -0.5646 0.8655 -0.0858 0.073 Uiso 1 calc . . R .
C14 C -0.741(3) 0.7821(10) -0.0986(10) 0.083(6) Uani 1 d . . . U
C15 C -0.783(3) 0.8093(9) -0.2005(10) 0.074(5) Uani 1 d . . . U
C16 C -0.431(3) 0.7248(9) -0.2723(8) 0.075(5) Uani 1 d . . . .
C17 C -0.453(3) 0.7724(8) -0.3159(6) 0.083(6) Uani 1 d . . D .
C18 C -0.435(3) 0.8431(8) -0.2879(9) 0.090(6) Uani 1 d . . D U
C19 C -0.602(2) 0.8845(8) -0.3202(7) 0.074(5) Uani 1 d . . D U
C20 C -0.674(3) 0.8453(8) -0.3782(7) 0.106(6) Uani 1 d . . D U
H20A H -0.8153 0.8340 -0.3756 0.127 Uiso 1 calc . . R .
H20B H -0.6566 0.8727 -0.4154 0.127 Uiso 1 calc . . R .
C21 C -0.550(3) 0.7811(9) -0.3802(7) 0.104(6) Uani 1 d . . D U
H21A H -0.4482 0.7854 -0.4113 0.125 Uiso 1 calc . . R .
H21B H -0.6335 0.7418 -0.3908 0.125 Uiso 1 calc . . R .
C22 C -0.248(3) 0.8807(8) -0.3121(7) 0.088(6) Uani 1 d . . . .
H22A H -0.2461 0.9270 -0.2968 0.132 Uiso 1 calc . . GR .
H22B H -0.2547 0.8812 -0.3570 0.132 Uiso 1 calc . . GR .
H22C H -0.1292 0.8573 -0.2977 0.132 Uiso 1 calc . . GR .
C23 C -0.3237(19) 0.6538(4) -0.1403(5) 0.068(5) Uani 1 d . . . .
C28 C -0.4596(16) 0.6147(6) -0.1080(5) 0.098(6) Uani 1 d . . G .
H28 H -0.5753 0.6348 -0.0935 0.117 Uiso 1 calc . . R .
C27 C -0.4225(19) 0.5454(6) -0.0973(5) 0.078(5) Uani 1 d . . G U
H27 H -0.5134 0.5192 -0.0757 0.093 Uiso 1 calc . . R .
C26 C -0.250(2) 0.5153(5) -0.1190(5) 0.093(6) Uani 1 d . . G .
H26 H -0.2247 0.4690 -0.1119 0.112 Uiso 1 calc . . R .
C25 C -0.1136(16) 0.5545(6) -0.1514(5) 0.092(6) Uani 1 d . . G U
H25 H 0.0021 0.5344 -0.1659 0.111 Uiso 1 calc . . R .
C24 C -0.1507(16) 0.6238(6) -0.1620(5) 0.070(5) Uani 1 d . . G U
H24 H -0.0597 0.6500 -0.1837 0.085 Uiso 1 calc . . R .
C29 C -0.461(2) 0.6503(5) -0.2884(6) 0.075(5) Uani 1 d . . . .
C30 C -0.635(2) 0.6179(8) -0.2701(6) 0.123(8) Uani 1 d . . G U
H30 H -0.7256 0.6413 -0.2458 0.147 Uiso 1 calc . . R .
C31 C -0.6734(19) 0.5505(8) -0.2880(6) 0.125(7) Uani 1 d . . G U
H31 H -0.7896 0.5288 -0.2757 0.150 Uiso 1 calc . . R .
C32 C -0.538(2) 0.5155(5) -0.3242(6) 0.105(6) Uani 1 d . . G U
H32 H -0.5639 0.4704 -0.3361 0.126 Uiso 1 calc . . R .
C33 C -0.365(2) 0.5480(7) -0.3425(6) 0.130(8) Uani 1 d . . G U
H33 H -0.2740 0.5246 -0.3667 0.156 Uiso 1 calc . . R .
C34 C -0.3261(18) 0.6154(8) -0.3246(6) 0.122(7) Uani 1 d . . G U
H34 H -0.2099 0.6371 -0.3369 0.146 Uiso 1 calc . . R .
O1 O -0.575(2) 0.8888(6) 0.0228(5) 0.106(5) Uani 1 d . . . .
O2 O -0.076(2) 0.7394(7) 0.0824(6) 0.114(5) Uani 1 d . . . .
O3 O -0.793(2) 0.7560(6) -0.0519(6) 0.099(4) Uani 1 d . . . .
O4 O -0.8689(18) 0.7776(6) -0.1518(6) 0.092(4) Uani 1 d . . . .
O5 O -0.854(2) 0.8017(7) -0.2530(5) 0.109(5) Uani 1 d . . . .
O6 O -0.661(2) 0.9388(6) -0.3056(5) 0.110(5) Uani 1 d . . . .
C1A C 0.013(3) 0.0156(11) -0.1119(9) 0.089(6) Uani 1 d . . . U
C2A C 0.121(3) 0.0487(10) -0.0587(9) 0.112(7) Uani 1 d . . . U
H2AA H 0.2225 0.0797 -0.0737 0.134 Uiso 1 calc . . R .
H2AB H 0.1861 0.0144 -0.0323 0.134 Uiso 1 calc . . R .
C3A C -0.033(3) 0.0886(10) -0.0219(9) 0.102(6) Uani 1 d . . . U
H3AA H -0.0603 0.0655 0.0170 0.123 Uiso 1 calc . . R .
H3AB H 0.0138 0.1347 -0.0127 0.123 Uiso 1 calc . . R .
C4A C -0.215(3) 0.0900(10) -0.0640(9) 0.080(6) Uani 1 d . . . .
C5A C -0.183(2) 0.0543(8) -0.1246(7) 0.067(5) Uani 1 d . . . .
C6A C -0.357(3) 0.0035(9) -0.1396(7) 0.087(6) Uani 1 d . . . U
H6AA H -0.3308 -0.0212 -0.1772 0.131 Uiso 1 calc . . GR .
H6AB H -0.4803 0.0286 -0.1453 0.131 Uiso 1 calc . . GR .
H6AC H -0.3690 -0.0282 -0.1057 0.131 Uiso 1 calc . . GR .
C7A C -0.170(2) 0.1136(8) -0.1738(8) 0.073(5) Uani 1 d . . . .
H7AA H -0.2777 0.1456 -0.1660 0.088 Uiso 1 calc . . R .
H7AB H -0.0452 0.1378 -0.1656 0.088 Uiso 1 calc . . R .
C8A C -0.182(2) 0.0957(8) -0.2430(7) 0.062(4) Uani 1 d . . . .
H8A H -0.2950 0.0639 -0.2482 0.074 Uiso 1 calc . . R .
C9A C -0.223(2) 0.1537(9) -0.2903(8) 0.065(5) Uani 1 d . . . .
C10A C -0.246(2) 0.1326(8) -0.3479(8) 0.062(5) Uani 1 d . . . .
C11A C -0.211(2) 0.0601(7) -0.3664(6) 0.051(4) Uani 1 d . . . U
H11A H -0.3133 0.0310 -0.3483 0.061 Uiso 1 calc . . R .
C12A C -0.002(3) 0.0430(8) -0.3341(8) 0.073(5) Uani 1 d . . . .
H12A H 0.0388 -0.0040 -0.3436 0.088 Uiso 1 calc . . R .
C13A C 0.005(3) 0.0556(8) -0.2649(7) 0.067(5) Uani 1 d . . . .
H13A H 0.0109 0.0111 -0.2435 0.080 Uiso 1 calc . . R .
C14A C 0.196(3) 0.0936(10) -0.2498(10) 0.075(5) Uani 1 d . . . .
C15A C 0.155(3) 0.0946(11) -0.3550(10) 0.086(6) Uani 1 d . . . .
C16A C -0.235(3) 0.0576(9) -0.4381(7) 0.073(5) Uani 1 d . . D .
C17A C -0.265(3) 0.1293(9) -0.4558(7) 0.078(5) Uani 1 d . . D .
C18A C -0.268(2) 0.1721(8) -0.4071(8) 0.065(5) Uani 1 d . . . .
C19A C -0.216(3) 0.1349(9) -0.5239(7) 0.093(6) Uani 1 d . . D .
H19A H -0.1610 0.1796 -0.5333 0.111 Uiso 1 calc . . R .
H19B H -0.3344 0.1271 -0.5506 0.111 Uiso 1 calc . . R .
C20A C -0.062(3) 0.0785(9) -0.5318(8) 0.129(9) Uani 1 d . . D .
H20C H -0.0897 0.0536 -0.5703 0.154 Uiso 1 calc . . R .
H20D H 0.0713 0.0982 -0.5334 0.154 Uiso 1 calc . . R .
C21A C -0.073(3) 0.0304(11) -0.4764(8) 0.099(6) Uani 1 d . . D U
C22A C -0.242(2) 0.2266(5) -0.2677(5) 0.073(5) Uani 1 d . . . .
C23A C -0.0755(16) 0.2609(7) -0.2426(5) 0.093(6) Uani 1 d . . G .
H23A H 0.0441 0.2374 -0.2351 0.111 Uiso 1 calc . . R .
C24A C -0.088(2) 0.3305(7) -0.2288(5) 0.103(7) Uani 1 d . . G .
H24A H 0.0237 0.3534 -0.2120 0.124 Uiso 1 calc . . R .
C25A C -0.266(3) 0.3656(5) -0.2401(5) 0.128(9) Uani 1 d . . G .
H25A H -0.2745 0.4121 -0.2309 0.153 Uiso 1 calc . . R .
C26A C -0.4328(19) 0.3313(7) -0.2652(5) 0.103(7) Uani 1 d . . G U
H26A H -0.5523 0.3548 -0.2728 0.123 Uiso 1 calc . . R .
C27A C -0.4206(16) 0.2617(7) -0.2790(5) 0.081(5) Uani 1 d . . G .
H27A H -0.5320 0.2388 -0.2958 0.097 Uiso 1 calc . . R .
C28A C -0.283(2) 0.2482(5) -0.4178(5) 0.084(6) Uani 1 d . . . .
C29A C -0.1173(16) 0.2905(9) -0.4078(5) 0.093(6) Uani 1 d . . G .
H29A H 0.0042 0.2720 -0.3936 0.112 Uiso 1 calc . . R .
C30A C -0.133(2) 0.3605(8) -0.4192(6) 0.112(8) Uani 1 d . . G .
H30A H -0.0226 0.3889 -0.4126 0.134 Uiso 1 calc . . R .
C31A C -0.315(3) 0.3882(5) -0.4406(6) 0.123(8) Uani 1 d . . G .
H31A H -0.3256 0.4351 -0.4482 0.148 Uiso 1 calc . . R .
C32A C -0.480(2) 0.3459(7) -0.4505(5) 0.098(6) Uani 1 d . . G U
H32A H -0.6019 0.3644 -0.4648 0.118 Uiso 1 calc . . R .
C33A C -0.4644(18) 0.2759(7) -0.4391(5) 0.089(6) Uani 1 d . . G U
H33A H -0.5752 0.2476 -0.4458 0.107 Uiso 1 calc . . R .
C34A C -0.416(3) 0.0132(8) -0.4551(8) 0.107(7) Uani 1 d . . . .
H34A H -0.3814 -0.0343 -0.4494 0.161 Uiso 1 calc . . GR .
H34B H -0.4564 0.0210 -0.4979 0.161 Uiso 1 calc . . GR .
H34C H -0.5242 0.0247 -0.4287 0.161 Uiso 1 calc . . GR .
O1A O 0.062(2) -0.0336(7) -0.1406(6) 0.106(5) Uani 1 d . . . .
O2A O -0.369(2) 0.1137(7) -0.0473(6) 0.103(5) Uani 1 d . . . .
O3A O 0.279(2) 0.1064(7) -0.2038(7) 0.104(5) Uani 1 d . . . .
O4A O 0.2698(18) 0.1153(6) -0.3064(6) 0.085(4) Uani 1 d . . . .
O5A O 0.1859(18) 0.1115(6) -0.4074(6) 0.089(4) Uani 1 d . . . .
O6A O 0.025(2) -0.0212(6) -0.4710(5) 0.114(5) Uani 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 1.515(10) . ?
C1 C5 1.516(10) . ?
C1 O1 1.206(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.498(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(10) . ?
C4 C5 1.519(10) . ?
C4 O2 1.181(18) . ?
C5 C6 1.53(2) . ?
C5 C7 1.550(19) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(17) . ?
C8 H8 0.9800 . ?
C8 C9 1.507(18) . ?
C8 C13 1.584(19) . ?
C9 C10 1.317(18) . ?
C9 C23 1.488(16) . ?
C10 C11 1.54(2) . ?
C10 C16 1.50(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.474(19) . ?
C11 C18 1.52(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.542(17) . ?
C12 C15 1.50(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.47(2) . ?
C14 O3 1.185(18) . ?
C14 O4 1.40(2) . ?
C15 O4 1.356(18) . ?
C15 O5 1.215(19) . ?
C16 C17 1.323(19) . ?
C16 C29 1.504(18) . ?
C17 C18 1.507(10) . ?
C17 C21 1.511(10) . ?
C18 C19 1.523(10) . ?
C18 C22 1.55(2) . ?
C19 C20 1.524(10) . ?
C19 O6 1.177(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C1A C2A 1.48(2) . ?
C1A C5A 1.52(2) . ?
C1A O1A 1.19(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.53(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.49(2) . ?
C4A C5A 1.50(2) . ?
C4A O2A 1.194(19) . ?
C5A C6A 1.56(2) . ?
C5A C7A 1.57(2) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.523(19) . ?
C8A H8A 0.9800 . ?
C8A C9A 1.54(2) . ?
C8A C13A 1.56(2) . ?
C9A C10A 1.304(19) . ?
C9A C22A 1.509(19) . ?
C10A C11A 1.487(18) . ?
C10A C18A 1.49(2) . ?
C11A H11A 0.9800 . ?
C11A C12A 1.570(19) . ?
C11A C16A 1.541(18) . ?
C12A H12A 0.9800 . ?
C12A C13A 1.50(2) . ?
C12A C15A 1.53(2) . ?
C13A H13A 0.9800 . ?
C13A C14A 1.50(2) . ?
C14A O3A 1.14(2) . ?
C14A O4A 1.390(19) . ?
C15A O4A 1.34(2) . ?
C15A O5A 1.196(19) . ?
C16A C17A 1.46(2) . ?
C16A C21A 1.482(16) . ?
C16A C34A 1.52(2) . ?
C17A C18A 1.337(18) . ?
C17A C19A 1.511(10) . ?
C18A C28A 1.504(17) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20A 1.523(10) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.516(9) . ?
C21A O6A 1.20(2) . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9300 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 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 C5 109.0(15) . . ?
O1 C1 C2 122.7(16) . . ?
O1 C1 C5 128.4(16) . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 C1 104.3(15) . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
C2 C3 C4 107.1(16) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C3 C4 C5 109.9(15) . . ?
O2 C4 C3 126.6(15) . . ?
O2 C4 C5 122.6(16) . . ?
C1 C5 C4 101.0(14) . . ?
C1 C5 C6 109.3(14) . . ?
C1 C5 C7 114.4(13) . . ?
C4 C5 C6 110.2(14) . . ?
C4 C5 C7 109.1(13) . . ?
C6 C5 C7 112.2(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 107.4 . . ?
C5 C7 H7B 107.4 . . ?
H7A C7 H7B 107.0 . . ?
C8 C7 C5 119.6(12) . . ?
C8 C7 H7A 107.4 . . ?
C8 C7 H7B 107.4 . . ?
C7 C8 H8 105.6 . . ?
C7 C8 C13 116.7(12) . . ?
C9 C8 C7 113.9(12) . . ?
C9 C8 H8 105.6 . . ?
C9 C8 C13 108.4(12) . . ?
C13 C8 H8 105.6 . . ?
C10 C9 C8 112.2(13) . . ?
C10 C9 C23 124.0(14) . . ?
C23 C9 C8 123.7(12) . . ?
C9 C10 C11 120.9(14) . . ?
C9 C10 C16 133.8(16) . . ?
C16 C10 C11 104.2(14) . . ?
C10 C11 H11 109.8 . . ?
C12 C11 C10 104.4(13) . . ?
C12 C11 H11 109.8 . . ?
C12 C11 C18 117.1(13) . . ?
C18 C11 C10 105.6(13) . . ?
C18 C11 H11 109.8 . . ?
C11 C12 H12 109.6 . . ?
C11 C12 C13 111.8(12) . . ?
C11 C12 C15 115.7(14) . . ?
C13 C12 H12 109.6 . . ?
C15 C12 H12 109.6 . . ?
C15 C12 C13 100.3(13) . . ?
C8 C13 H13 109.8 . . ?
C12 C13 C8 111.4(12) . . ?
C12 C13 H13 109.8 . . ?
C14 C13 C8 108.6(13) . . ?
C14 C13 C12 107.5(14) . . ?
C14 C13 H13 109.8 . . ?
O3 C14 C13 132.9(19) . . ?
O3 C14 O4 118(2) . . ?
O4 C14 C13 108.8(16) . . ?
O4 C15 C12 113.1(15) . . ?
O5 C15 C12 127.2(18) . . ?
O5 C15 O4 119.6(17) . . ?
C10 C16 C29 127.1(14) . . ?
C17 C16 C10 112.7(15) . . ?
C17 C16 C29 120.2(14) . . ?
C16 C17 C18 110.7(13) . . ?
C16 C17 C21 139.3(15) . . ?
C18 C17 C21 106.7(13) . . ?
C11 C18 C19 123.6(15) . . ?
C11 C18 C22 111.5(13) . . ?
C17 C18 C11 105.5(13) . . ?
C17 C18 C19 104.7(13) . . ?
C17 C18 C22 110.8(15) . . ?
C19 C18 C22 100.4(14) . . ?
C18 C19 C20 108.3(14) . . ?
O6 C19 C18 127.0(13) . . ?
O6 C19 C20 124.6(14) . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 C19 106.2(14) . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C17 C21 H21A 110.4 . . ?
C17 C21 H21B 110.4 . . ?
C20 C21 C17 106.6(13) . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C9 120.5(11) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 C9 119.5(11) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C30 C29 C16 118.8(13) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 C16 121.0(13) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C15 O4 C14 109.6(15) . . ?
C2A C1A C5A 108.4(19) . . ?
O1A C1A C2A 128(2) . . ?
O1A C1A C5A 123.7(17) . . ?
C1A C2A H2AA 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
C1A C2A C3A 107.5(18) . . ?
H2AA C2A H2AB 108.5 . . ?
C3A C2A H2AA 110.2 . . ?
C3A C2A H2AB 110.2 . . ?
C2A C3A H3AA 110.9 . . ?
C2A C3A H3AB 110.9 . . ?
H3AA C3A H3AB 108.9 . . ?
C4A C3A C2A 104.2(16) . . ?
C4A C3A H3AA 110.9 . . ?
C4A C3A H3AB 110.9 . . ?
C3A C4A C5A 112.2(17) . . ?
O2A C4A C3A 121.2(19) . . ?
O2A C4A C5A 126.4(19) . . ?
C1A C5A C6A 110.7(14) . . ?
C1A C5A C7A 114.8(14) . . ?
C4A C5A C1A 103.0(15) . . ?
C4A C5A C6A 110.2(14) . . ?
C4A C5A C7A 104.6(14) . . ?
C6A C5A C7A 112.8(12) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 107.6 . . ?
C5A C7A H7AB 107.6 . . ?
H7AA C7A H7AB 107.0 . . ?
C8A C7A C5A 118.9(13) . . ?
C8A C7A H7AA 107.6 . . ?
C8A C7A H7AB 107.6 . . ?
C7A C8A H8A 105.7 . . ?
C7A C8A C9A 118.4(14) . . ?
C7A C8A C13A 113.2(12) . . ?
C9A C8A H8A 105.7 . . ?
C9A C8A C13A 107.1(13) . . ?
C13A C8A H8A 105.7 . . ?
C10A C9A C8A 113.9(15) . . ?
C10A C9A C22A 126.3(14) . . ?
C22A C9A C8A 119.7(14) . . ?
C9A C10A C11A 122.5(14) . . ?
C9A C10A C18A 130.4(15) . . ?
C11A C10A C18A 106.0(13) . . ?
C10A C11A H11A 109.0 . . ?
C10A C11A C12A 103.3(11) . . ?
C10A C11A C16A 106.5(12) . . ?
C12A C11A H11A 109.0 . . ?
C16A C11A H11A 109.0 . . ?
C16A C11A C12A 119.6(13) . . ?
C11A C12A H12A 110.9 . . ?
C13A C12A C11A 113.5(14) . . ?
C13A C12A H12A 110.9 . . ?
C13A C12A C15A 100.5(14) . . ?
C15A C12A C11A 109.7(13) . . ?
C15A C12A H12A 110.9 . . ?
C8A C13A H13A 108.6 . . ?
C12A C13A C8A 112.3(14) . . ?
C12A C13A H13A 108.6 . . ?
C14A C13A C8A 111.8(14) . . ?
C14A C13A C12A 106.9(14) . . ?
C14A C13A H13A 108.6 . . ?
O3A C14A C13A 132.5(19) . . ?
O3A C14A O4A 121(2) . . ?
O4A C14A C13A 106.6(16) . . ?
O4A C15A C12A 110.6(17) . . ?
O5A C15A C12A 126.8(19) . . ?
O5A C15A O4A 122(2) . . ?
C17A C16A C11A 103.7(12) . . ?
C17A C16A C21A 107.1(16) . . ?
C17A C16A C34A 112.5(15) . . ?
C21A C16A C11A 120.7(14) . . ?
C21A C16A C34A 104.7(15) . . ?
C34A C16A C11A 108.3(14) . . ?
C16A C17A C19A 106.8(14) . . ?
C18A C17A C16A 113.6(13) . . ?
C18A C17A C19A 136.0(17) . . ?
C10A C18A C28A 130.2(14) . . ?
C17A C18A C10A 109.8(14) . . ?
C17A C18A C28A 120.0(15) . . ?
C17A C19A H19A 111.2 . . ?
C17A C19A H19B 111.2 . . ?
C17A C19A C20A 103.0(14) . . ?
H19A C19A H19B 109.1 . . ?
C20A C19A H19A 111.2 . . ?
C20A C19A H19B 111.2 . . ?
C19A C20A H20C 110.1 . . ?
C19A C20A H20D 110.1 . . ?
H20C C20A H20D 108.4 . . ?
C21A C20A C19A 108.0(16) . . ?
C21A C20A H20C 110.1 . . ?
C21A C20A H20D 110.1 . . ?
C16A C21A C20A 105.6(17) . . ?
O6A C21A C16A 130.7(18) . . ?
O6A C21A C20A 123.5(18) . . ?
C23A C22A C9A 120.2(11) . . ?
C23A C22A C27A 120.0 . . ?
C27A C22A C9A 119.4(11) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C18A 121.0(12) . . ?
C29A C28A C33A 120.0 . . ?
C33A C28A C18A 119.0(12) . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C16A C34A H34A 109.5 . . ?
C16A C34A H34B 109.5 . . ?
C16A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C15A O4A C14A 112.2(17) . . ?

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 -14(2) . . . . ?
C1 C5 C7 C8 75.5(19) . . . . ?
C2 C1 C5 C4 -29.6(18) . . . . ?
C2 C1 C5 C6 -145.8(14) . . . . ?
C2 C1 C5 C7 87.4(16) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C2 C3 C4 O2 -173.9(19) . . . . ?
C3 C4 C5 C1 20.4(18) . . . . ?
C3 C4 C5 C6 135.9(15) . . . . ?
C3 C4 C5 C7 -100.4(16) . . . . ?
C4 C5 C7 C8 -172.3(14) . . . . ?
C5 C1 C2 C3 28(2) . . . . ?
C5 C7 C8 C9 171.5(13) . . . . ?
C5 C7 C8 C13 -61(2) . . . . ?
C6 C5 C7 C8 -49.8(19) . . . . ?
C7 C8 C9 C10 -176.3(14) . . . . ?
C7 C8 C9 C23 1(2) . . . . ?
C7 C8 C13 C12 -177.9(13) . . . . ?
C7 C8 C13 C14 -59.6(18) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C8 C9 C10 C16 -166.1(17) . . . . ?
C8 C9 C23 C28 65.4(16) . . . . ?
C8 C9 C23 C24 -115.3(14) . . . . ?
C8 C13 C14 O3 64(3) . . . . ?
C8 C13 C14 O4 -121.3(13) . . . . ?
C9 C8 C13 C12 -47.6(17) . . . . ?
C9 C8 C13 C14 70.6(16) . . . . ?
C9 C10 C11 C12 -57.3(19) . . . . ?
C9 C10 C11 C18 178.7(15) . . . . ?
C9 C10 C16 C17 176.6(19) . . . . ?
C9 C10 C16 C29 0(3) . . . . ?
C9 C23 C28 C27 179.3(11) . . . . ?
C9 C23 C24 C25 -179.3(11) . . . . ?
C10 C9 C23 C28 -117.3(15) . . . . ?
C10 C9 C23 C24 62.0(17) . . . . ?
C10 C11 C12 C13 55.8(16) . . . . ?
C10 C11 C12 C15 -58.1(16) . . . . ?
C10 C11 C18 C17 10.5(17) . . . . ?
C10 C11 C18 C19 130.4(16) . . . . ?
C10 C11 C18 C22 -109.9(14) . . . . ?
C10 C16 C17 C18 -2(2) . . . . ?
C10 C16 C17 C21 -158(2) . . . . ?
C10 C16 C29 C30 70.5(18) . . . . ?
C10 C16 C29 C34 -113.8(16) . . . . ?
C11 C10 C16 C17 8.6(19) . . . . ?
C11 C10 C16 C29 -167.7(15) . . . . ?
C11 C12 C13 C8 -8.1(19) . . . . ?
C11 C12 C13 C14 -126.9(15) . . . . ?
C11 C12 C15 O4 127.8(15) . . . . ?
C11 C12 C15 O5 -49(2) . . . . ?
C11 C18 C19 C20 -136.4(17) . . . . ?
C11 C18 C19 O6 47(3) . . . . ?
C12 C11 C18 C17 -105.1(16) . . . . ?
C12 C11 C18 C19 15(2) . . . . ?
C12 C11 C18 C22 134.5(15) . . . . ?
C12 C13 C14 O3 -175.2(19) . . . . ?
C12 C13 C14 O4 -0.6(18) . . . . ?
C12 C15 O4 C14 -8.4(19) . . . . ?
C13 C8 C9 C10 51.9(17) . . . . ?
C13 C8 C9 C23 -130.6(14) . . . . ?
C13 C12 C15 O4 7.5(18) . . . . ?
C13 C12 C15 O5 -168.9(17) . . . . ?
C13 C14 O4 C15 5.4(18) . . . . ?
C15 C12 C13 C8 115.0(14) . . . . ?
C15 C12 C13 C14 -3.8(17) . . . . ?
C16 C10 C11 C12 112.7(14) . . . . ?
C16 C10 C11 C18 -11.4(16) . . . . ?
C16 C17 C18 C11 -6(2) . . . . ?
C16 C17 C18 C19 -137.4(17) . . . . ?
C16 C17 C18 C22 115.2(17) . . . . ?
C16 C17 C21 C20 129(2) . . . . ?
C16 C29 C30 C31 175.7(11) . . . . ?
C16 C29 C34 C33 -175.6(11) . . . . ?
C17 C16 C29 C30 -105.5(17) . . . . ?
C17 C16 C29 C34 70.2(19) . . . . ?
C17 C18 C19 C20 -16(2) . . . . ?
C17 C18 C19 O6 167.3(19) . . . . ?
C18 C11 C12 C13 172.1(13) . . . . ?
C18 C11 C12 C15 58(2) . . . . ?
C18 C17 C21 C20 -27(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C17 17(2) . . . . ?
C21 C17 C18 C11 158.1(14) . . . . ?
C21 C17 C18 C19 26(2) . . . . ?
C21 C17 C18 C22 -81.1(17) . . . . ?
C22 C18 C19 C20 98.8(15) . . . . ?
C22 C18 C19 O6 -78(2) . . . . ?
C23 C9 C10 C11 -177.2(13) . . . . ?
C23 C9 C10 C16 16(3) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C29 C16 C17 C18 174.6(15) . . . . ?
C29 C16 C17 C21 19(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
O1 C1 C2 C3 -152.8(18) . . . . ?
O1 C1 C5 C4 151.2(18) . . . . ?
O1 C1 C5 C6 35(2) . . . . ?
O1 C1 C5 C7 -92(2) . . . . ?
O2 C4 C5 C1 -169.5(18) . . . . ?
O2 C4 C5 C6 -54(2) . . . . ?
O2 C4 C5 C7 70(2) . . . . ?
O3 C14 O4 C15 -179.0(16) . . . . ?
O5 C15 O4 C14 168.2(16) . . . . ?
O6 C19 C20 C21 176.4(19) . . . . ?
C1A C2A C3A C4A -13(2) . . . . ?
C1A C5A C7A C8A 80.7(19) . . . . ?
C2A C1A C5A C4A -21.2(19) . . . . ?
C2A C1A C5A C6A -139.0(16) . . . . ?
C2A C1A C5A C7A 91.9(18) . . . . ?
C2A C3A C4A C5A -1(2) . . . . ?
C2A C3A C4A O2A 174.9(19) . . . . ?
C3A C4A C5A C1A 13(2) . . . . ?
C3A C4A C5A C6A 131.3(16) . . . . ?
C3A C4A C5A C7A -107.2(16) . . . . ?
C4A C5A C7A C8A -167.2(14) . . . . ?
C5A C1A C2A C3A 22(2) . . . . ?
C5A C7A C8A C9A 164.9(13) . . . . ?
C5A C7A C8A C13A -68.5(17) . . . . ?
C6A C5A C7A C8A -47.4(19) . . . . ?
C7A C8A C9A C10A -174.8(14) . . . . ?
C7A C8A C9A C22A 2(2) . . . . ?
C7A C8A C13A C12A -175.7(13) . . . . ?
C7A C8A C13A C14A -55.5(18) . . . . ?
C8A C9A C10A C11A -7(2) . . . . ?
C8A C9A C10A C18A -173.6(15) . . . . ?
C8A C9A C22A C23A 68.9(14) . . . . ?
C8A C9A C22A C27A -118.9(12) . . . . ?
C8A C13A C14A O3A 68(3) . . . . ?
C8A C13A C14A O4A -110.8(14) . . . . ?
C9A C8A C13A C12A -43.3(17) . . . . ?
C9A C8A C13A C14A 76.9(18) . . . . ?
C9A C10A C11A C12A -48(2) . . . . ?
C9A C10A C11A C16A -175.1(15) . . . . ?
C9A C10A C18A C17A 172.9(17) . . . . ?
C9A C10A C18A C28A -4(3) . . . . ?
C9A C22A C23A C24A 172.2(11) . . . . ?
C9A C22A C27A C26A -172.3(11) . . . . ?
C10A C9A C22A C23A -114.3(16) . . . . ?
C10A C9A C22A C27A 57.9(19) . . . . ?
C10A C11A C12A C13A 55.3(17) . . . . ?
C10A C11A C12A C15A -56.3(17) . . . . ?
C10A C11A C16A C17A 4.8(18) . . . . ?
C10A C11A C16A C21A 124.6(18) . . . . ?
C10A C11A C16A C34A -115.0(15) . . . . ?
C10A C18A C28A C29A 71.3(19) . . . . ?
C10A C18A C28A C33A -110.0(16) . . . . ?
C11A C10A C18A C17A 4.9(18) . . . . ?
C11A C10A C18A C28A -172.3(15) . . . . ?
C11A C12A C13A C8A -10.9(18) . . . . ?
C11A C12A C13A C14A -133.9(14) . . . . ?
C11A C12A C15A O4A 136.5(14) . . . . ?
C11A C12A C15A O5A -49(2) . . . . ?
C11A C16A C17A C18A -2(2) . . . . ?
C11A C16A C17A C19A 160.0(14) . . . . ?
C11A C16A C21A C20A -138.1(17) . . . . ?
C11A C16A C21A O6A 47(3) . . . . ?
C12A C11A C16A C17A -111.6(15) . . . . ?
C12A C11A C16A C21A 8(2) . . . . ?
C12A C11A C16A C34A 128.6(15) . . . . ?
C12A C13A C14A O3A -168(2) . . . . ?
C12A C13A C14A O4A 12.5(18) . . . . ?
C12A C15A O4A C14A -10.0(18) . . . . ?
C13A C8A C9A C10A 55.7(17) . . . . ?
C13A C8A C9A C22A -127.1(14) . . . . ?
C13A C12A C15A O4A 16.7(18) . . . . ?
C13A C12A C15A O5A -169.0(18) . . . . ?
C13A C14A O4A C15A -1.6(18) . . . . ?
C15A C12A C13A C8A 106.1(14) . . . . ?
C15A C12A C13A C14A -16.8(17) . . . . ?
C16A C11A C12A C13A 173.3(13) . . . . ?
C16A C11A C12A C15A 61.7(19) . . . . ?
C16A C17A C18A C10A -2(2) . . . . ?
C16A C17A C18A C28A 175.7(14) . . . . ?
C16A C17A C19A C20A -29.2(19) . . . . ?
C17A C16A C21A C20A -20.0(19) . . . . ?
C17A C16A C21A O6A 166(2) . . . . ?
C17A C18A C28A C29A -105.6(15) . . . . ?
C17A C18A C28A C33A 73.1(17) . . . . ?
C17A C19A C20A C21A 17(2) . . . . ?
C18A C10A C11A C12A 121.0(13) . . . . ?
C18A C10A C11A C16A -5.8(17) . . . . ?
C18A C17A C19A C20A 127(2) . . . . ?
C18A C28A C29A C30A 178.7(12) . . . . ?
C18A C28A C33A C32A -178.7(12) . . . . ?
C19A C17A C18A C10A -156.5(19) . . . . ?
C19A C17A C18A C28A 21(3) . . . . ?
C19A C20A C21A C16A 1(2) . . . . ?
C19A C20A C21A O6A 176(2) . . . . ?
C21A C16A C17A C18A -130.6(16) . . . . ?
C21A C16A C17A C19A 31.3(18) . . . . ?
C22A C9A C10A C11A 175.9(14) . . . . ?
C22A C9A C10A C18A 9(3) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C22A 0.0 . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C34A C16A C17A C18A 114.9(17) . . . . ?
C34A C16A C17A C19A -83.2(18) . . . . ?
C34A C16A C21A C20A 99.7(17) . . . . ?
C34A C16A C21A O6A -75(3) . . . . ?
O1A C1A C2A C3A -157(2) . . . . ?
O1A C1A C5A C4A 157.6(19) . . . . ?
O1A C1A C5A C6A 40(2) . . . . ?
O1A C1A C5A C7A -89(2) . . . . ?
O2A C4A C5A C1A -162(2) . . . . ?
O2A C4A C5A C6A -44(3) . . . . ?
O2A C4A C5A C7A 78(2) . . . . ?
O3A C14A O4A C15A 179.2(18) . . . . ?
O5A C15A O4A C14A 175.4(17) . . . . ?



# start Validation Reply Form
_vrf_THETM01_cu_190514b_0m       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is because of the weak X-ray diffraction ability of 
the crystal which is very thin.
;
_vrf_RINTA01_cu_190514b_0m       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE:  This is because of the weak X-ray diffraction ability of 
the crystal which is very thin.
;
_vrf_PLAT020_cu_190514b_0m       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.247 Report
RESPONSE: This is because of the weak X-ray diffraction ability of 
the crystal which is very thin.
;
_vrf_PLAT026_cu_190514b_0m       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: This is because of the weak X-ray diffraction ability of 
the crystal which is very thin.
;
_vrf_PLAT089_cu_190514b_0m       
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.47 Note  
RESPONSE: This is because of the weak X-ray diffraction ability of 
the crystal which is very thin.
;
_vrf_PLAT234_cu_190514b_0m       
;
PROBLEM: Large Hirshfeld Difference C12A     --C15A     .       0.28 Ang.  
RESPONSE: This is because of the weak X-ray diffraction ability of 
the crystal which is very thin.
;
_vrf_PLAT340_cu_190514b_0m       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02106 Ang.  
RESPONSE: This is because of the weak X-ray diffraction ability of 
the crystal which is very thin.
;

_olex2_submission_special_instructions 'No special instructions were received'
