# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_mj22442_0m
_database_code_depnum_ccdc_archive 'CCDC 2323232'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng '
;Shanghai Institute of Organic Chemistry, Chinese Academy of Science
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20'
_chemical_formula_sum            'C32 H20'
_chemical_formula_weight         404.48
_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 0.0137 0.0067 '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'

_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                   10.9132(3)
_cell_length_b                   9.3178(2)
_cell_length_c                   21.1891(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.4290(10)
_cell_angle_gamma                90
_cell_volume                     2104.16(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6591
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.852
_cell_measurement_theta_min      3.687
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7929.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20561
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.983
_diffrn_reflns_theta_min         3.686
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.43
_diffrn_source_power             0.1695654
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2736
_reflns_number_total             3988
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.058
_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)+(0.0497P)²+1.1276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_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
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6396(2) 0.2920(2) 0.37783(10) 0.0267(5) Uani 1 1 d . . . . .
C2 C 0.6387(2) 0.3988(2) 0.42305(9) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.7494(2) 0.4344(2) 0.47499(10) 0.0323(5) Uani 1 1 d . . . . .
C4 C 0.7975(2) 0.3365(2) 0.52440(10) 0.0325(5) Uani 1 1 d . . . . .
C5 C 0.7429(2) 0.1901(2) 0.52694(10) 0.0313(5) Uani 1 1 d . . . . .
C6 C 0.7435(2) 0.0862(2) 0.47953(10) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.80336(19) 0.1111(2) 0.42342(9) 0.0275(5) Uani 1 1 d . . . . .
C8 C 0.75691(19) 0.2107(2) 0.37586(9) 0.0259(5) Uani 1 1 d . . . . .
C9 C 0.81458(19) 0.2239(2) 0.32135(9) 0.0269(5) Uani 1 1 d . . . . .
C10 C 0.7688(2) 0.3195(2) 0.26973(10) 0.0327(5) Uani 1 1 d . . . . .
H10 H 0.702553 0.382082 0.272406 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8195(2) 0.3223(3) 0.21591(11) 0.0416(6) Uani 1 1 d . . . . .
H11 H 0.786509 0.385029 0.181718 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9200(2) 0.2326(3) 0.21156(12) 0.0466(7) Uani 1 1 d . . . . .
H12 H 0.954157 0.235163 0.174454 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9684(2) 0.1418(3) 0.26063(12) 0.0422(6) Uani 1 1 d . . . . .
H13 H 1.036793 0.083035 0.257380 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9175(2) 0.1342(2) 0.31694(10) 0.0311(5) Uani 1 1 d . . . . .
C15 C 0.9635(2) 0.0361(2) 0.36685(11) 0.0367(5) Uani 1 1 d . . . . .
H15 H 1.033201 -0.021571 0.364839 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9072(2) 0.0246(2) 0.41822(10) 0.0346(5) Uani 1 1 d . . . . .
H16 H 0.938071 -0.042516 0.450915 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6936(2) -0.0487(2) 0.48675(11) 0.0412(6) Uani 1 1 d . . . . .
H17 H 0.694178 -0.118833 0.454939 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6434(3) -0.0822(3) 0.53937(12) 0.0496(7) Uani 1 1 d . . . . .
H18 H 0.609041 -0.173569 0.543039 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6444(3) 0.0198(3) 0.58638(12) 0.0484(7) Uani 1 1 d . . . . .
H19 H 0.611903 -0.002191 0.622873 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6926(2) 0.1537(3) 0.58011(10) 0.0409(6) Uani 1 1 d . . . . .
H20 H 0.691879 0.222612 0.612406 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8932(2) 0.3807(3) 0.57546(11) 0.0403(6) Uani 1 1 d . . . . .
H21 H 0.926624 0.315222 0.608412 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9398(2) 0.5189(3) 0.57851(12) 0.0477(7) Uani 1 1 d . . . . .
H22 H 1.004062 0.546898 0.613412 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8921(3) 0.6156(3) 0.53047(13) 0.0497(7) Uani 1 1 d . . . . .
H23 H 0.923146 0.709966 0.532563 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7985(2) 0.5734(2) 0.47926(12) 0.0418(6) Uani 1 1 d . . . . .
H24 H 0.766998 0.639793 0.446366 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5259(2) 0.4756(2) 0.42219(11) 0.0352(5) Uani 1 1 d . . . . .
H25 H 0.527071 0.552754 0.450904 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4162(2) 0.4406(2) 0.38093(11) 0.0371(6) Uani 1 1 d . . . . .
H26 H 0.342536 0.491260 0.382660 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4124(2) 0.3290(2) 0.33560(10) 0.0322(5) Uani 1 1 d . . . . .
C28 C 0.2996(2) 0.2862(3) 0.29337(12) 0.0425(6) Uani 1 1 d . . . . .
H28 H 0.224116 0.332322 0.295717 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2983(2) 0.1797(3) 0.24950(11) 0.0435(6) Uani 1 1 d . . . . .
H29 H 0.222600 0.153041 0.221623 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4099(2) 0.1098(3) 0.24589(10) 0.0388(6) Uani 1 1 d . . . . .
H30 H 0.408848 0.036611 0.215239 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5202(2) 0.1464(2) 0.28625(10) 0.0321(5) Uani 1 1 d . . . . .
H31 H 0.594102 0.097852 0.283064 0.038 Uiso 1 1 calc R U . . .
C32 C 0.52575(19) 0.2563(2) 0.33294(9) 0.0271(5) 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 1.383(3) . ?
C1 C8 1.496(3) . ?
C1 C32 1.432(3) . ?
C2 C3 1.486(3) . ?
C2 C25 1.420(3) . ?
C3 C4 1.403(3) . ?
C3 C24 1.397(3) . ?
C4 C5 1.494(3) . ?
C4 C21 1.395(3) . ?
C5 C6 1.396(3) . ?
C5 C20 1.397(3) . ?
C6 C7 1.493(3) . ?
C6 C17 1.391(3) . ?
C7 C8 1.383(3) . ?
C7 C16 1.414(3) . ?
C8 C9 1.435(3) . ?
C9 C10 1.415(3) . ?
C9 C14 1.420(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.371(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.398(3) . ?
C12 H12 0.9400 . ?
C12 C13 1.356(3) . ?
C13 H13 0.9400 . ?
C13 C14 1.422(3) . ?
C14 C15 1.406(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.365(3) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9400 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9400 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C25 C26 1.361(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.410(3) . ?
C27 C28 1.414(3) . ?
C27 C32 1.422(3) . ?
C28 H28 0.9400 . ?
C28 C29 1.358(3) . ?
C29 H29 0.9400 . ?
C29 C30 1.398(3) . ?
C30 H30 0.9400 . ?
C30 C31 1.361(3) . ?
C31 H31 0.9400 . ?
C31 C32 1.415(3) . ?

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 C8 121.19(19) . . ?
C2 C1 C32 119.53(19) . . ?
C32 C1 C8 119.27(18) . . ?
C1 C2 C3 123.20(19) . . ?
C1 C2 C25 119.3(2) . . ?
C25 C2 C3 117.45(19) . . ?
C4 C3 C2 121.44(19) . . ?
C24 C3 C2 119.6(2) . . ?
C24 C3 C4 118.5(2) . . ?
C3 C4 C5 122.19(19) . . ?
C21 C4 C3 119.0(2) . . ?
C21 C4 C5 118.7(2) . . ?
C6 C5 C4 122.95(19) . . ?
C6 C5 C20 118.3(2) . . ?
C20 C5 C4 118.68(19) . . ?
C5 C6 C7 122.39(19) . . ?
C17 C6 C5 119.0(2) . . ?
C17 C6 C7 118.45(19) . . ?
C8 C7 C6 121.98(18) . . ?
C8 C7 C16 120.00(19) . . ?
C16 C7 C6 117.95(18) . . ?
C7 C8 C1 120.08(18) . . ?
C7 C8 C9 119.26(18) . . ?
C9 C8 C1 120.33(18) . . ?
C10 C9 C8 122.23(19) . . ?
C10 C9 C14 118.19(19) . . ?
C14 C9 C8 119.51(19) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 118.9(2) . . ?
C15 C14 C9 119.52(19) . . ?
C15 C14 C13 121.5(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C7 C16 H16 119.2 . . ?
C15 C16 C7 121.5(2) . . ?
C15 C16 H16 119.2 . . ?
C6 C17 H17 119.1 . . ?
C18 C17 C6 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C5 C20 H20 119.2 . . ?
C19 C20 C5 121.7(2) . . ?
C19 C20 H20 119.2 . . ?
C4 C21 H21 119.4 . . ?
C22 C21 C4 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C3 C24 H24 119.2 . . ?
C23 C24 C3 121.7(2) . . ?
C23 C24 H24 119.2 . . ?
C2 C25 H25 119.1 . . ?
C26 C25 C2 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 122.2(2) . . ?
C26 C27 C32 118.6(2) . . ?
C28 C27 C32 119.1(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.3(2) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C1 120.05(19) . . ?
C31 C32 C1 122.20(19) . . ?
C31 C32 C27 117.7(2) . . ?

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 -65.7(3) . . . . ?
C1 C2 C3 C24 121.6(2) . . . . ?
C1 C2 C25 C26 4.6(3) . . . . ?
C1 C8 C9 C10 4.0(3) . . . . ?
C1 C8 C9 C14 -173.02(19) . . . . ?
C2 C1 C8 C7 72.3(3) . . . . ?
C2 C1 C8 C9 -114.3(2) . . . . ?
C2 C1 C32 C27 -0.9(3) . . . . ?
C2 C1 C32 C31 -178.92(19) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C2 C3 C4 C21 -173.48(19) . . . . ?
C2 C3 C24 C23 172.9(2) . . . . ?
C2 C25 C26 C27 -2.4(3) . . . . ?
C3 C2 C25 C26 -173.0(2) . . . . ?
C3 C4 C5 C6 63.5(3) . . . . ?
C3 C4 C5 C20 -118.6(2) . . . . ?
C3 C4 C21 C22 0.9(3) . . . . ?
C4 C3 C24 C23 -0.1(3) . . . . ?
C4 C5 C6 C7 2.4(3) . . . . ?
C4 C5 C6 C17 178.2(2) . . . . ?
C4 C5 C20 C19 -178.1(2) . . . . ?
C4 C21 C22 C23 -0.3(4) . . . . ?
C5 C4 C21 C22 -174.4(2) . . . . ?
C5 C6 C7 C8 -66.8(3) . . . . ?
C5 C6 C7 C16 116.1(2) . . . . ?
C5 C6 C17 C18 0.2(4) . . . . ?
C6 C5 C20 C19 -0.1(4) . . . . ?
C6 C7 C8 C1 -3.1(3) . . . . ?
C6 C7 C8 C9 -176.60(18) . . . . ?
C6 C7 C16 C15 177.0(2) . . . . ?
C6 C17 C18 C19 -1.0(4) . . . . ?
C7 C6 C17 C18 176.2(2) . . . . ?
C7 C8 C9 C10 177.47(19) . . . . ?
C7 C8 C9 C14 0.4(3) . . . . ?
C8 C1 C2 C3 -4.1(3) . . . . ?
C8 C1 C2 C25 178.52(18) . . . . ?
C8 C1 C32 C27 177.76(18) . . . . ?
C8 C1 C32 C31 -0.3(3) . . . . ?
C8 C7 C16 C15 -0.2(3) . . . . ?
C8 C9 C10 C11 -174.9(2) . . . . ?
C8 C9 C14 C13 175.89(19) . . . . ?
C8 C9 C14 C15 -1.6(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C9 C14 C15 C16 1.9(3) . . . . ?
C10 C9 C14 C13 -1.3(3) . . . . ?
C10 C9 C14 C15 -178.76(19) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C9 -0.2(3) . . . . ?
C12 C13 C14 C15 177.2(2) . . . . ?
C13 C14 C15 C16 -175.5(2) . . . . ?
C14 C9 C10 C11 2.1(3) . . . . ?
C14 C15 C16 C7 -1.0(3) . . . . ?
C16 C7 C8 C1 173.95(19) . . . . ?
C16 C7 C8 C9 0.5(3) . . . . ?
C17 C6 C7 C8 117.4(2) . . . . ?
C17 C6 C7 C16 -59.7(3) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C19 C20 C5 -0.6(4) . . . . ?
C20 C5 C6 C7 -175.4(2) . . . . ?
C20 C5 C6 C17 0.4(3) . . . . ?
C21 C4 C5 C6 -121.4(2) . . . . ?
C21 C4 C5 C20 56.5(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C3 0.7(4) . . . . ?
C24 C3 C4 C5 174.4(2) . . . . ?
C24 C3 C4 C21 -0.7(3) . . . . ?
C25 C2 C3 C4 111.8(2) . . . . ?
C25 C2 C3 C24 -60.9(3) . . . . ?
C25 C26 C27 C28 177.9(2) . . . . ?
C25 C26 C27 C32 -1.5(3) . . . . ?
C26 C27 C28 C29 179.1(2) . . . . ?
C26 C27 C32 C1 3.1(3) . . . . ?
C26 C27 C32 C31 -178.80(18) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C27 C32 C1 -176.26(19) . . . . ?
C28 C27 C32 C31 1.9(3) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C1 177.1(2) . . . . ?
C30 C31 C32 C27 -1.0(3) . . . . ?
C32 C1 C2 C3 174.56(18) . . . . ?
C32 C1 C2 C25 -2.9(3) . . . . ?
C32 C1 C8 C7 -106.4(2) . . . . ?
C32 C1 C8 C9 67.1(3) . . . . ?
C32 C27 C28 C29 -1.6(3) . . . . ?

_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_mj23432_0m
_database_code_depnum_ccdc_archive 'CCDC 2323417'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng '
;Shanghai Institute of Organic Chemistry, Chinese Academy of Science
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N2 O4'
_chemical_formula_sum            'C24 H16 N2 O4'
_chemical_formula_weight         396.39
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9133(3)
_cell_length_b                   8.79260(10)
_cell_length_c                   13.9176(2)
_cell_angle_alpha                90
_cell_angle_beta                 129.2540(10)
_cell_angle_gamma                90
_cell_volume                     1886.95(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6272
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.865
_cell_measurement_theta_min      3.569
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.8468.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8005
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.898
_diffrn_reflns_theta_min         4.991
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995994
_diffrn_source_voltage           69.79
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1626
_reflns_number_total             1761
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.070
_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)+(0.0652P)²+0.9195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47055(7) 0.48040(13) 0.26604(10) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.29155(7) 0.50165(14) 0.33374(11) 0.0377(3) Uani 1 1 d . . . . .
O1 O 0.23614(7) 0.60106(14) 0.28163(11) 0.0544(3) Uani 1 1 d . . . . .
C2 C 0.41560(8) 0.60559(14) 0.22727(12) 0.0316(3) Uani 1 1 d . . . . .
H2 H 0.418551 0.685228 0.184999 0.038 Uiso 1 1 calc R U . . .
O2 O 0.29795(8) 0.40710(12) 0.40412(12) 0.0528(3) Uani 1 1 d . . . . .
C3 C 0.35694(8) 0.61590(14) 0.24922(12) 0.0336(3) Uani 1 1 d . . . . .
H3 H 0.320009 0.700330 0.222284 0.040 Uiso 1 1 calc R U . . .
C4 C 0.35488(8) 0.49714(14) 0.31230(11) 0.0306(3) Uani 1 1 d . . . . .
C5 C 0.40948(8) 0.37303(14) 0.35512(11) 0.0295(3) Uani 1 1 d . . . . .
H5 H 0.406858 0.295660 0.399267 0.035 Uiso 1 1 calc R U . . .
C6 C 0.46860(7) 0.36244(13) 0.33286(11) 0.0263(3) Uani 1 1 d . . . . .
C7 C 0.52593(7) 0.22660(13) 0.38119(10) 0.0263(3) Uani 1 1 d . . . . .
C8 C 0.49146(8) 0.08251(14) 0.36687(11) 0.0298(3) Uani 1 1 d . . . . .
H8 H 0.431888 0.071843 0.325588 0.036 Uiso 1 1 calc R U . . .
C9 C 0.54408(9) -0.04506(15) 0.41284(12) 0.0347(3) Uani 1 1 d . . . . .
H9 H 0.520109 -0.141621 0.402756 0.042 Uiso 1 1 calc R U . . .
C10 C 0.63177(9) -0.03091(16) 0.47352(12) 0.0397(3) Uani 1 1 d . . . . .
H10 H 0.667368 -0.117667 0.504259 0.048 Uiso 1 1 calc R U . . .
C11 C 0.66693(9) 0.11158(16) 0.48882(13) 0.0391(3) Uani 1 1 d . . . . .
H11 H 0.726582 0.121474 0.530363 0.047 Uiso 1 1 calc R U . . .
C12 C 0.61464(8) 0.23962(15) 0.44319(11) 0.0311(3) Uani 1 1 d . . . . .
H12 H 0.639047 0.335960 0.454053 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.496(2) 2_655 ?
C1 C2 1.3974(17) . ?
C1 C6 1.4100(17) . ?
N1 O1 1.2226(16) . ?
N1 O2 1.2284(16) . ?
N1 C4 1.4687(15) . ?
C2 H2 0.9400 . ?
C2 C3 1.3849(18) . ?
C3 H3 0.9400 . ?
C3 C4 1.3814(19) . ?
C4 C5 1.3813(18) . ?
C5 H5 0.9400 . ?
C5 C6 1.3973(16) . ?
C6 C7 1.4867(16) . ?
C7 C8 1.3939(17) . ?
C7 C12 1.3961(17) . ?
C8 H8 0.9400 . ?
C8 C9 1.3847(18) . ?
C9 H9 0.9400 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9400 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9400 . ?
C11 C12 1.3850(18) . ?
C12 H12 0.9400 . ?

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 C1 117.07(9) . 2_655 ?
C2 C1 C6 119.50(11) . . ?
C6 C1 C1 123.43(8) . 2_655 ?
O1 N1 O2 123.79(11) . . ?
O1 N1 C4 117.87(12) . . ?
O2 N1 C4 118.33(11) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.02(11) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.33(11) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 N1 118.90(11) . . ?
C5 C4 N1 118.44(11) . . ?
C5 C4 C3 122.65(11) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.04(11) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 123.75(10) . . ?
C5 C6 C1 118.42(11) . . ?
C5 C6 C7 117.83(11) . . ?
C8 C7 C6 119.85(10) . . ?
C8 C7 C12 118.62(11) . . ?
C12 C7 C6 121.52(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.66(12) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.22(12) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.72(12) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.31(12) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.46(12) . . ?
C11 C12 H12 119.8 . . ?

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 C1 C2 C3 178.42(12) 2_655 . . . ?
C1 C1 C6 C5 -178.60(11) 2_655 . . . ?
C1 C1 C6 C7 1.32(19) 2_655 . . . ?
C1 C2 C3 C4 0.41(19) . . . . ?
C1 C6 C7 C8 -135.50(12) . . . . ?
C1 C6 C7 C12 45.68(16) . . . . ?
N1 C4 C5 C6 177.90(10) . . . . ?
O1 N1 C4 C3 8.86(17) . . . . ?
O1 N1 C4 C5 -170.48(12) . . . . ?
C2 C1 C6 C5 1.79(17) . . . . ?
C2 C1 C6 C7 -178.30(11) . . . . ?
C2 C3 C4 N1 -178.02(10) . . . . ?
C2 C3 C4 C5 1.29(19) . . . . ?
O2 N1 C4 C3 -170.12(12) . . . . ?
O2 N1 C4 C5 10.54(17) . . . . ?
C3 C4 C5 C6 -1.41(18) . . . . ?
C4 C5 C6 C1 -0.18(17) . . . . ?
C4 C5 C6 C7 179.90(10) . . . . ?
C5 C6 C7 C8 44.41(15) . . . . ?
C5 C6 C7 C12 -134.41(12) . . . . ?
C6 C1 C2 C3 -1.94(18) . . . . ?
C6 C7 C8 C9 -179.07(11) . . . . ?
C6 C7 C12 C11 179.14(11) . . . . ?
C7 C8 C9 C10 -0.12(19) . . . . ?
C8 C7 C12 C11 0.31(18) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C12 C7 C8 C9 -0.22(17) . . . . ?

_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_mj23133
_database_code_depnum_ccdc_archive 'CCDC 2323235'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng '
;Shanghai Institute of Organic Chemistry, Chinese Academy of Science
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H41 Cl O4'
_chemical_formula_sum            'C44 H41 Cl O4'
_chemical_formula_weight         669.22
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.4083(11)
_cell_length_b                   7.5812(3)
_cell_length_c                   36.9842(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6843.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.41
_cell_measurement_theta_min      3.78
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1540 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.8075.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            69449
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.976
_diffrn_reflns_theta_min         3.775
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4124
_reflns_number_total             6429
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0974
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.3152
_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 Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C28(H28A,H28B),
 C29(H29A,H29B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C35(H35),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.55956(4) 0.14848(14) 0.50006(3) 0.0661(4) Uani 1 1 d . . . . .
O1 O 0.65672(11) 0.4382(4) 0.40517(7) 0.0607(7) Uani 1 1 d . . . . .
O2 O 0.76174(11) 0.4802(4) 0.40823(7) 0.0581(7) Uani 1 1 d . . . . .
O3 O 0.63319(12) 0.7242(4) 0.71103(8) 0.0650(8) Uani 1 1 d . . . . .
O4 O 0.73815(11) 0.7055(3) 0.72016(7) 0.0557(7) Uani 1 1 d . . . . .
C1 C 0.59434(15) 0.2333(4) 0.53764(10) 0.0456(9) Uani 1 1 d . . . . .
C2 C 0.64813(14) 0.2946(4) 0.53526(9) 0.0425(8) Uani 1 1 d . . . . .
C3 C 0.67863(15) 0.3254(4) 0.50178(9) 0.0413(8) Uani 1 1 d . . . . .
C4 C 0.65237(16) 0.3571(4) 0.46843(10) 0.0477(9) Uani 1 1 d . . . . .
H4 H 0.614100 0.345045 0.467046 0.057 Uiso 1 1 calc R U . . .
C5 C 0.68058(15) 0.4047(5) 0.43812(9) 0.0467(9) Uani 1 1 d . . . . .
C6 C 0.60028(17) 0.4053(6) 0.40172(11) 0.0626(11) Uani 1 1 d . . . . .
H6A H 0.579365 0.487615 0.416777 0.075 Uiso 1 1 calc R U . . .
H6B H 0.591796 0.284732 0.409476 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5856(2) 0.4297(7) 0.36228(12) 0.0746(13) Uani 1 1 d . . . . .
H7A H 0.589438 0.554356 0.355741 0.089 Uiso 1 1 calc R U . . .
H7B H 0.610864 0.361266 0.347232 0.089 Uiso 1 1 calc R U . . .
C8 C 0.5280(2) 0.3711(8) 0.35504(16) 0.101(2) Uani 1 1 d . . . . .
H8A H 0.518347 0.398355 0.330214 0.152 Uiso 1 1 calc R U . . .
H8B H 0.503182 0.432036 0.371281 0.152 Uiso 1 1 calc R U . . .
H8C H 0.525135 0.244878 0.358928 0.152 Uiso 1 1 calc R U . . .
C9 C 0.73735(16) 0.4273(5) 0.43960(9) 0.0480(9) Uani 1 1 d . . . . .
C10 C 0.81842(17) 0.4404(6) 0.40313(10) 0.0577(10) Uani 1 1 d . . . . .
H10A H 0.826432 0.319967 0.411200 0.069 Uiso 1 1 calc R U . . .
H10B H 0.841334 0.522539 0.416903 0.069 Uiso 1 1 calc R U . . .
C11 C 0.82924(19) 0.4587(7) 0.36346(11) 0.0687(12) Uani 1 1 d . . . . .
H11A H 0.868386 0.439884 0.359005 0.082 Uiso 1 1 calc R U . . .
H11B H 0.820358 0.579391 0.356008 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7969(2) 0.3317(8) 0.34060(14) 0.0856(15) Uani 1 1 d . . . . .
H12A H 0.808450 0.341965 0.315585 0.128 Uiso 1 1 calc R U . . .
H12B H 0.758229 0.359128 0.342482 0.128 Uiso 1 1 calc R U . . .
H12C H 0.803327 0.212281 0.348995 0.128 Uiso 1 1 calc R U . . .
C13 C 0.76369(15) 0.4038(4) 0.47195(9) 0.0443(8) Uani 1 1 d . . . . .
H13 H 0.801590 0.424807 0.473273 0.053 Uiso 1 1 calc R U . . .
C14 C 0.73566(15) 0.3490(4) 0.50327(9) 0.0412(8) Uani 1 1 d . . . . .
C15 C 0.76396(13) 0.3386(4) 0.53816(9) 0.0384(8) Uani 1 1 d . . . . .
C16 C 0.73304(14) 0.3687(4) 0.56923(9) 0.0382(8) Uani 1 1 d . . . . .
C17 C 0.67425(14) 0.3448(4) 0.56848(9) 0.0402(8) Uani 1 1 d . . . . .
C18 C 0.64448(15) 0.3576(4) 0.60093(10) 0.0438(8) Uani 1 1 d . . . . .
C19 C 0.59131(15) 0.2775(4) 0.60311(10) 0.0470(9) Uani 1 1 d . . . . .
C20 C 0.56510(15) 0.2215(5) 0.57065(10) 0.0486(9) Uani 1 1 d . . . . .
C21 C 0.51110(16) 0.1522(5) 0.57269(12) 0.0591(10) Uani 1 1 d . . . . .
H21 H 0.491930 0.125504 0.551336 0.071 Uiso 1 1 calc R U . . .
C22 C 0.48713(18) 0.1245(6) 0.60514(14) 0.0696(12) Uani 1 1 d . . . . .
H22 H 0.451105 0.080864 0.605986 0.084 Uiso 1 1 calc R U . . .
C23 C 0.51465(19) 0.1590(6) 0.63730(13) 0.0690(12) Uani 1 1 d . . . . .
H23 H 0.498347 0.130897 0.659591 0.083 Uiso 1 1 calc R U . . .
C24 C 0.56566(17) 0.2343(5) 0.63630(12) 0.0587(11) Uani 1 1 d . . . . .
H24 H 0.584033 0.257801 0.658117 0.070 Uiso 1 1 calc R U . . .
C25 C 0.66965(16) 0.4485(4) 0.63144(9) 0.0461(9) Uani 1 1 d . . . . .
C26 C 0.63773(16) 0.5370(4) 0.65767(10) 0.0495(9) Uani 1 1 d . . . . .
H26 H 0.599345 0.534083 0.655669 0.059 Uiso 1 1 calc R U . . .
C27 C 0.66096(17) 0.6267(5) 0.68586(10) 0.0517(9) Uani 1 1 d . . . . .
C28 C 0.57587(19) 0.7409(7) 0.70650(13) 0.0765(14) Uani 1 1 d . . . . .
H28A H 0.558546 0.624646 0.708378 0.092 Uiso 1 1 calc R U . . .
H28B H 0.567868 0.788943 0.682473 0.092 Uiso 1 1 calc R U . . .
C29 C 0.5533(2) 0.8606(8) 0.73485(16) 0.0952(18) Uani 1 1 d . . . . .
H29A H 0.570243 0.977122 0.732386 0.114 Uiso 1 1 calc R U . . .
H29B H 0.513786 0.874306 0.731036 0.114 Uiso 1 1 calc R U . . .
C30 C 0.5630(3) 0.7937(10) 0.77199(17) 0.123(2) Uani 1 1 d . . . . .
H30A H 0.545327 0.679915 0.774836 0.184 Uiso 1 1 calc R U . . .
H30B H 0.547957 0.876230 0.789394 0.184 Uiso 1 1 calc R U . . .
H30C H 0.602074 0.781115 0.776031 0.184 Uiso 1 1 calc R U . . .
C31 C 0.71862(17) 0.6245(5) 0.68995(10) 0.0512(9) Uani 1 1 d . . . . .
C32 C 0.79638(17) 0.6994(5) 0.72609(10) 0.0551(10) Uani 1 1 d . . . . .
H32A H 0.815703 0.755403 0.705898 0.066 Uiso 1 1 calc R U . . .
H32B H 0.808728 0.576769 0.727979 0.066 Uiso 1 1 calc R U . . .
C33 C 0.80815(19) 0.7971(6) 0.76092(11) 0.0646(11) Uani 1 1 d . . . . .
H33A H 0.792728 0.916260 0.759481 0.077 Uiso 1 1 calc R U . . .
H33B H 0.790409 0.735779 0.781094 0.077 Uiso 1 1 calc R U . . .
C34 C 0.8688(2) 0.8091(7) 0.76794(13) 0.0819(15) Uani 1 1 d . . . . .
H34A H 0.886536 0.866579 0.747662 0.123 Uiso 1 1 calc R U . . .
H34B H 0.883682 0.691355 0.770915 0.123 Uiso 1 1 calc R U . . .
H34C H 0.875143 0.876925 0.789773 0.123 Uiso 1 1 calc R U . . .
C35 C 0.75026(16) 0.5481(4) 0.66365(9) 0.0466(9) Uani 1 1 d . . . . .
H35 H 0.788611 0.550886 0.665882 0.056 Uiso 1 1 calc R U . . .
C36 C 0.72647(15) 0.4652(4) 0.63328(9) 0.0425(8) Uani 1 1 d . . . . .
C37 C 0.75946(15) 0.4048(4) 0.60311(9) 0.0409(8) Uani 1 1 d . . . . .
C38 C 0.81597(15) 0.3904(4) 0.60519(9) 0.0441(8) Uani 1 1 d . . . . .
H38 H 0.833774 0.420315 0.626885 0.053 Uiso 1 1 calc R U . . .
C39 C 0.84707(14) 0.3326(4) 0.57581(9) 0.0426(8) Uani 1 1 d . . . . .
C40 C 0.82167(14) 0.3052(4) 0.54166(9) 0.0418(8) Uani 1 1 d . . . . .
C41 C 0.85443(15) 0.2325(4) 0.51386(10) 0.0448(8) Uani 1 1 d . . . . .
H41 H 0.838498 0.209505 0.491203 0.054 Uiso 1 1 calc R U . . .
C42 C 0.90898(16) 0.1946(5) 0.51908(11) 0.0519(10) Uani 1 1 d . . . . .
H42 H 0.929575 0.145312 0.500124 0.062 Uiso 1 1 calc R U . . .
C43 C 0.93408(15) 0.2289(5) 0.55238(11) 0.0524(9) Uani 1 1 d . . . . .
H43 H 0.971591 0.205822 0.555642 0.063 Uiso 1 1 calc R U . . .
C44 C 0.90383(15) 0.2956(5) 0.57982(11) 0.0514(9) Uani 1 1 d . . . . .
H44 H 0.920820 0.318038 0.602158 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.751(4) . ?
O1 C5 1.374(4) . ?
O1 C6 1.406(5) . ?
O2 C9 1.364(4) . ?
O2 C10 1.429(5) . ?
O3 C27 1.368(4) . ?
O3 C28 1.415(5) . ?
O4 C31 1.361(4) . ?
O4 C32 1.439(5) . ?
C1 C2 1.395(5) . ?
C1 C20 1.417(5) . ?
C2 C3 1.464(5) . ?
C2 C17 1.436(5) . ?
C3 C4 1.410(5) . ?
C3 C14 1.405(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.364(5) . ?
C5 C9 1.397(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.514(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.498(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C13 1.370(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C11 1.497(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.504(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13 0.9400 . ?
C13 C14 1.408(5) . ?
C14 C15 1.466(5) . ?
C15 C16 1.394(5) . ?
C15 C40 1.437(5) . ?
C16 C17 1.447(5) . ?
C16 C37 1.436(5) . ?
C17 C18 1.406(5) . ?
C18 C19 1.435(5) . ?
C18 C25 1.458(5) . ?
C19 C20 1.425(5) . ?
C19 C24 1.416(5) . ?
C20 C21 1.421(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.352(6) . ?
C22 H22 0.9400 . ?
C22 C23 1.391(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.370(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.413(5) . ?
C25 C36 1.394(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.368(5) . ?
C27 C31 1.416(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.492(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.483(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C35 1.370(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C33 1.514(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.505(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35 0.9400 . ?
C35 C36 1.412(5) . ?
C36 C37 1.450(5) . ?
C37 C38 1.386(5) . ?
C38 H38 0.9400 . ?
C38 C39 1.396(5) . ?
C39 C40 1.422(5) . ?
C39 C44 1.421(5) . ?
C40 C41 1.414(5) . ?
C41 H41 0.9400 . ?
C41 C42 1.376(5) . ?
C42 H42 0.9400 . ?
C42 C43 1.400(5) . ?
C43 H43 0.9400 . ?
C43 C44 1.353(5) . ?
C44 H44 0.9400 . ?

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 O1 C6 117.6(3) . . ?
C9 O2 C10 118.2(3) . . ?
C27 O3 C28 117.2(3) . . ?
C31 O4 C32 117.2(3) . . ?
C2 C1 Cl1 121.9(3) . . ?
C2 C1 C20 123.3(3) . . ?
C20 C1 Cl1 114.6(3) . . ?
C1 C2 C3 125.8(3) . . ?
C1 C2 C17 116.9(3) . . ?
C17 C2 C3 117.1(3) . . ?
C4 C3 C2 122.4(3) . . ?
C14 C3 C2 119.4(3) . . ?
C14 C3 C4 117.6(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 H4 118.9 . . ?
O1 C5 C9 115.6(3) . . ?
C4 C5 O1 124.3(3) . . ?
C4 C5 C9 120.0(3) . . ?
O1 C6 H6A 110.2 . . ?
O1 C6 H6B 110.2 . . ?
O1 C6 C7 107.4(4) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.0(4) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C5 115.8(3) . . ?
O2 C9 C13 125.2(4) . . ?
C13 C9 C5 118.9(3) . . ?
O2 C10 H10A 110.5 . . ?
O2 C10 H10B 110.5 . . ?
O2 C10 C11 106.3(3) . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.5(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 119.0 . . ?
C9 C13 C14 121.9(4) . . ?
C14 C13 H13 119.0 . . ?
C3 C14 C13 119.1(3) . . ?
C3 C14 C15 119.7(3) . . ?
C13 C14 C15 120.7(3) . . ?
C16 C15 C14 117.5(3) . . ?
C16 C15 C40 119.0(3) . . ?
C40 C15 C14 123.4(3) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 C37 120.5(3) . . ?
C37 C16 C17 119.1(3) . . ?
C2 C17 C16 119.3(3) . . ?
C18 C17 C2 121.3(3) . . ?
C18 C17 C16 119.2(3) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 C25 118.4(3) . . ?
C19 C18 C25 122.5(3) . . ?
C20 C19 C18 119.0(3) . . ?
C24 C19 C18 123.1(3) . . ?
C24 C19 C20 117.6(3) . . ?
C1 C20 C19 118.7(3) . . ?
C1 C20 C21 122.4(4) . . ?
C21 C20 C19 118.8(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C18 121.5(3) . . ?
C36 C25 C18 120.0(3) . . ?
C36 C25 C26 118.1(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
O3 C27 C31 115.2(3) . . ?
C26 C27 O3 125.6(4) . . ?
C26 C27 C31 119.2(3) . . ?
O3 C28 H28A 109.7 . . ?
O3 C28 H28B 109.7 . . ?
O3 C28 C29 109.7(4) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.6(5) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C27 115.5(3) . . ?
O4 C31 C35 125.2(4) . . ?
C35 C31 C27 119.3(3) . . ?
O4 C32 H32A 110.2 . . ?
O4 C32 H32B 110.2 . . ?
O4 C32 C33 107.6(3) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.3(4) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
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 . . ?
C31 C35 H35 119.3 . . ?
C31 C35 C36 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C25 C36 C35 119.2(3) . . ?
C25 C36 C37 119.1(3) . . ?
C35 C36 C37 121.6(3) . . ?
C16 C37 C36 118.8(3) . . ?
C38 C37 C16 118.7(3) . . ?
C38 C37 C36 122.3(3) . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.5(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 C44 120.7(3) . . ?
C44 C39 C40 119.3(3) . . ?
C39 C40 C15 118.8(3) . . ?
C41 C40 C15 123.9(3) . . ?
C41 C40 C39 117.1(3) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(3) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 H44 119.1 . . ?
C43 C44 C39 121.8(4) . . ?
C43 C44 H44 119.1 . . ?

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
Cl1 C1 C2 C3 11.2(5) . . . . ?
Cl1 C1 C2 C17 -174.0(2) . . . . ?
Cl1 C1 C20 C19 176.3(3) . . . . ?
Cl1 C1 C20 C21 -2.2(5) . . . . ?
O1 C5 C9 O2 0.2(5) . . . . ?
O1 C5 C9 C13 177.2(3) . . . . ?
O1 C6 C7 C8 171.5(4) . . . . ?
O2 C9 C13 C14 179.9(3) . . . . ?
O2 C10 C11 C12 -62.2(5) . . . . ?
O3 C27 C31 O4 5.9(5) . . . . ?
O3 C27 C31 C35 -172.3(3) . . . . ?
O3 C28 C29 C30 -60.5(7) . . . . ?
O4 C31 C35 C36 179.4(3) . . . . ?
O4 C32 C33 C34 -175.8(4) . . . . ?
C1 C2 C3 C4 23.2(5) . . . . ?
C1 C2 C3 C14 -165.9(3) . . . . ?
C1 C2 C17 C16 165.3(3) . . . . ?
C1 C2 C17 C18 -9.5(5) . . . . ?
C1 C20 C21 C22 172.3(4) . . . . ?
C2 C1 C20 C19 1.1(5) . . . . ?
C2 C1 C20 C21 -177.4(3) . . . . ?
C2 C3 C4 C5 172.7(3) . . . . ?
C2 C3 C14 C13 -170.9(3) . . . . ?
C2 C3 C14 C15 1.3(5) . . . . ?
C2 C17 C18 C19 16.0(5) . . . . ?
C2 C17 C18 C25 -165.5(3) . . . . ?
C3 C2 C17 C16 -19.4(4) . . . . ?
C3 C2 C17 C18 165.7(3) . . . . ?
C3 C4 C5 O1 -179.5(3) . . . . ?
C3 C4 C5 C9 -1.4(5) . . . . ?
C3 C14 C15 C16 -22.5(4) . . . . ?
C3 C14 C15 C40 159.6(3) . . . . ?
C4 C3 C14 C13 0.5(5) . . . . ?
C4 C3 C14 C15 172.7(3) . . . . ?
C4 C5 C9 O2 -178.1(3) . . . . ?
C4 C5 C9 C13 -1.0(5) . . . . ?
C5 O1 C6 C7 -172.9(3) . . . . ?
C5 C9 C13 C14 3.2(5) . . . . ?
C6 O1 C5 C4 -6.2(5) . . . . ?
C6 O1 C5 C9 175.7(3) . . . . ?
C9 O2 C10 C11 162.1(3) . . . . ?
C9 C13 C14 C3 -2.9(5) . . . . ?
C9 C13 C14 C15 -175.0(3) . . . . ?
C10 O2 C9 C5 -155.8(3) . . . . ?
C10 O2 C9 C13 27.4(5) . . . . ?
C13 C14 C15 C16 149.6(3) . . . . ?
C13 C14 C15 C40 -28.3(5) . . . . ?
C14 C3 C4 C5 1.6(5) . . . . ?
C14 C15 C16 C17 22.5(4) . . . . ?
C14 C15 C16 C37 -164.2(3) . . . . ?
C14 C15 C40 C39 167.5(3) . . . . ?
C14 C15 C40 C41 -17.8(5) . . . . ?
C15 C16 C17 C2 -1.6(4) . . . . ?
C15 C16 C17 C18 173.4(3) . . . . ?
C15 C16 C37 C36 169.4(3) . . . . ?
C15 C16 C37 C38 -6.9(4) . . . . ?
C15 C40 C41 C42 -176.7(3) . . . . ?
C16 C15 C40 C39 -10.4(4) . . . . ?
C16 C15 C40 C41 164.3(3) . . . . ?
C16 C17 C18 C19 -158.9(3) . . . . ?
C16 C17 C18 C25 19.6(4) . . . . ?
C16 C37 C38 C39 -3.6(5) . . . . ?
C17 C2 C3 C4 -151.5(3) . . . . ?
C17 C2 C3 C14 19.4(4) . . . . ?
C17 C16 C37 C36 -17.2(4) . . . . ?
C17 C16 C37 C38 166.4(3) . . . . ?
C17 C18 C19 C20 -13.6(5) . . . . ?
C17 C18 C19 C24 159.7(3) . . . . ?
C17 C18 C25 C26 150.8(3) . . . . ?
C17 C18 C25 C36 -22.5(5) . . . . ?
C18 C19 C20 C1 5.2(5) . . . . ?
C18 C19 C20 C21 -176.2(3) . . . . ?
C18 C19 C24 C23 179.5(4) . . . . ?
C18 C25 C26 C27 -178.2(3) . . . . ?
C18 C25 C36 C35 -177.8(3) . . . . ?
C18 C25 C36 C37 5.2(5) . . . . ?
C19 C18 C25 C26 -30.8(5) . . . . ?
C19 C18 C25 C36 155.9(3) . . . . ?
C19 C20 C21 C22 -6.2(6) . . . . ?
C20 C1 C2 C3 -173.9(3) . . . . ?
C20 C1 C2 C17 0.9(5) . . . . ?
C20 C19 C24 C23 -7.1(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C24 4.6(7) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C24 C19 C20 C1 -168.4(3) . . . . ?
C24 C19 C20 C21 10.2(5) . . . . ?
C25 C18 C19 C20 168.0(3) . . . . ?
C25 C18 C19 C24 -18.7(5) . . . . ?
C25 C26 C27 O3 175.8(3) . . . . ?
C25 C26 C27 C31 -3.0(5) . . . . ?
C25 C36 C37 C16 14.5(4) . . . . ?
C25 C36 C37 C38 -169.3(3) . . . . ?
C26 C25 C36 C35 8.7(5) . . . . ?
C26 C25 C36 C37 -168.3(3) . . . . ?
C26 C27 C31 O4 -175.2(3) . . . . ?
C26 C27 C31 C35 6.6(5) . . . . ?
C27 O3 C28 C29 -176.3(4) . . . . ?
C27 C31 C35 C36 -2.6(5) . . . . ?
C28 O3 C27 C26 -3.3(6) . . . . ?
C28 O3 C27 C31 175.5(4) . . . . ?
C31 O4 C32 C33 -180.0(3) . . . . ?
C31 C35 C36 C25 -5.2(5) . . . . ?
C31 C35 C36 C37 171.8(3) . . . . ?
C32 O4 C31 C27 177.4(3) . . . . ?
C32 O4 C31 C35 -4.6(5) . . . . ?
C35 C36 C37 C16 -162.4(3) . . . . ?
C35 C36 C37 C38 13.8(5) . . . . ?
C36 C25 C26 C27 -4.7(5) . . . . ?
C36 C37 C38 C39 -179.8(3) . . . . ?
C37 C16 C17 C2 -175.0(3) . . . . ?
C37 C16 C17 C18 0.0(4) . . . . ?
C37 C38 C39 C40 6.8(5) . . . . ?
C37 C38 C39 C44 -171.3(3) . . . . ?
C38 C39 C40 C15 0.2(5) . . . . ?
C38 C39 C40 C41 -174.8(3) . . . . ?
C38 C39 C44 C43 175.8(3) . . . . ?
C39 C40 C41 C42 -1.9(5) . . . . ?
C40 C15 C16 C17 -159.5(3) . . . . ?
C40 C15 C16 C37 13.8(4) . . . . ?
C40 C39 C44 C43 -2.4(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 1.7(5) . . . . ?
C42 C43 C44 C39 -0.2(5) . . . . ?
C44 C39 C40 C15 178.4(3) . . . . ?
C44 C39 C40 C41 3.4(5) . . . . ?

_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_d8v22348_0m
_database_code_depnum_ccdc_archive 'CCDC 2323233'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng '
;Shanghai Institute of Organic Chemistry, Chinese Academy of Science
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 N2 O6'
_chemical_formula_weight         454.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   10.7120(6)
_cell_length_b                   14.6556(7)
_cell_length_c                   14.1174(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.758(2)
_cell_angle_gamma                90
_cell_volume                     2110.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      4.885
_cell_measurement_theta_max      54.926

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24873
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4123
_reflns_number_gt                3438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.6805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4123
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.08748(13) 0.07986(8) 0.02560(9) 0.0522(3) Uani 1 1 d . . . . .
O2 O 0.63145(11) 0.41150(8) 0.60623(8) 0.0455(3) Uani 1 1 d . . . . .
O3 O 0.86818(13) 0.26114(11) 0.22082(11) 0.0632(4) Uani 1 1 d . . . . .
O4 O 0.80075(12) 0.28031(9) 0.06153(10) 0.0551(3) Uani 1 1 d . . . . .
O5 O -0.08954(14) 0.63331(9) 0.09669(11) 0.0621(4) Uani 1 1 d . . . . .
O6 O -0.16078(12) 0.49985(9) 0.11568(12) 0.0614(4) Uani 1 1 d . . . . .
N1 N 0.78708(14) 0.28755(10) 0.14428(11) 0.0444(4) Uani 1 1 d . . . . .
N2 N -0.07283(14) 0.55215(10) 0.11401(10) 0.0410(3) Uani 1 1 d . . . . .
C1 C 0.21884(13) 0.28408(10) 0.17498(11) 0.0302(3) Uani 1 1 d . . . . .
C2 C 0.14393(14) 0.23081(10) 0.09608(11) 0.0337(3) Uani 1 1 d . . . . .
H2 H 0.0874 0.2590 0.0393 0.040 Uiso 1 1 calc R U . . .
C3 C 0.15263(15) 0.13660(11) 0.10115(12) 0.0376(4) Uani 1 1 d . . . . .
C4 C 0.23238(16) 0.09528(11) 0.18656(12) 0.0409(4) Uani 1 1 d . . . . .
H4 H 0.2374 0.0313 0.1909 0.049 Uiso 1 1 calc R U . . .
C5 C 0.30410(15) 0.14790(11) 0.26488(12) 0.0372(4) Uani 1 1 d . . . . .
H5 H 0.3566 0.1190 0.3228 0.045 Uiso 1 1 calc R U . . .
C6 C 0.30107(14) 0.24330(10) 0.26077(11) 0.0312(3) Uani 1 1 d . . . . .
C7 C 0.38227(14) 0.29627(10) 0.34775(11) 0.0308(3) Uani 1 1 d . . . . .
C8 C 0.36212(15) 0.28696(11) 0.44051(11) 0.0342(3) Uani 1 1 d . . . . .
H8 H 0.2910 0.2519 0.4457 0.041 Uiso 1 1 calc R U . . .
C9 C 0.44365(15) 0.32771(11) 0.52454(11) 0.0369(4) Uani 1 1 d . . . . .
H9 H 0.4268 0.3215 0.5858 0.044 Uiso 1 1 calc R U . . .
C10 C 0.55096(15) 0.37806(11) 0.51857(11) 0.0352(3) Uani 1 1 d . . . . .
C11 C 0.57215(14) 0.38978(11) 0.42738(11) 0.0345(3) Uani 1 1 d . . . . .
H11 H 0.6434 0.4251 0.4229 0.041 Uiso 1 1 calc R U . . .
C12 C 0.48814(14) 0.34949(10) 0.34198(11) 0.0316(3) Uani 1 1 d . . . . .
C13 C 0.51953(14) 0.35911(10) 0.24680(11) 0.0312(3) Uani 1 1 d . . . . .
C14 C 0.63672(14) 0.32321(11) 0.23986(11) 0.0350(4) Uani 1 1 d . . . . .
H14 H 0.6954 0.2943 0.2951 0.042 Uiso 1 1 calc R U . . .
C15 C 0.66640(14) 0.33010(10) 0.15193(12) 0.0352(4) Uani 1 1 d . . . . .
C16 C 0.58540(16) 0.37391(11) 0.06966(12) 0.0377(4) Uani 1 1 d . . . . .
H16 H 0.6077 0.3780 0.0104 0.045 Uiso 1 1 calc R U . . .
C17 C 0.47067(15) 0.41163(10) 0.07676(11) 0.0351(3) Uani 1 1 d . . . . .
H17 H 0.4153 0.4432 0.0220 0.042 Uiso 1 1 calc R U . . .
C18 C 0.43532(14) 0.40384(10) 0.16365(11) 0.0305(3) Uani 1 1 d . . . . .
C19 C 0.30653(14) 0.44299(10) 0.16285(10) 0.0303(3) Uani 1 1 d . . . . .
C20 C 0.28454(15) 0.53661(11) 0.14887(11) 0.0354(4) Uani 1 1 d . . . . .
H20 H 0.3550 0.5752 0.1498 0.043 Uiso 1 1 calc R U . . .
C21 C 0.16144(16) 0.57372(11) 0.13364(11) 0.0373(4) Uani 1 1 d . . . . .
H21 H 0.1470 0.6368 0.1240 0.045 Uiso 1 1 calc R U . . .
C22 C 0.06038(15) 0.51509(11) 0.13300(11) 0.0340(3) Uani 1 1 d . . . . .
C23 C 0.07871(14) 0.42255(10) 0.14874(11) 0.0330(3) Uani 1 1 d . . . . .
H23 H 0.0077 0.3849 0.1487 0.040 Uiso 1 1 calc R U . . .
C24 C 0.20286(14) 0.38520(10) 0.16466(10) 0.0299(3) Uani 1 1 d . . . . .
C25 C 0.0083(2) 0.12073(14) -0.06433(14) 0.0571(5) Uani 1 1 d . . . . .
H25A H -0.0292 0.0735 -0.1128 0.086 Uiso 1 1 calc R U . . .
H25B H 0.0618 0.1611 -0.0903 0.086 Uiso 1 1 calc R U . . .
H25C H -0.0617 0.1555 -0.0511 0.086 Uiso 1 1 calc R U . . .
C26 C 0.74260(18) 0.46229(13) 0.60112(13) 0.0487(4) Uani 1 1 d . . . . .
H26A H 0.7139 0.5130 0.5556 0.073 Uiso 1 1 calc R U . . .
H26B H 0.7999 0.4231 0.5776 0.073 Uiso 1 1 calc R U . . .
H26C H 0.7897 0.4853 0.6667 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3646(19) . ?
O1 C25 1.426(2) . ?
O2 C10 1.3653(18) . ?
O2 C26 1.425(2) . ?
O3 N1 1.2245(19) . ?
O4 N1 1.2255(18) . ?
O5 N2 1.2165(19) . ?
O6 N2 1.2204(19) . ?
N1 C15 1.469(2) . ?
N2 C22 1.473(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.396(2) . ?
C1 C24 1.494(2) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.386(2) . ?
C4 C5 1.374(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.399(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.489(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.399(2) . ?
C8 C9 1.376(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.390(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.384(2) . ?
C11 C12 1.397(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.488(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.406(2) . ?
C14 C15 1.376(2) . ?
C14 H14 0.9400 . ?
C15 C16 1.378(2) . ?
C16 C17 1.379(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.394(2) . ?
C17 H17 0.9400 . ?
C18 C19 1.491(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.403(2) . ?
C20 C21 1.381(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.380(2) . ?
C21 H21 0.9400 . ?
C22 C23 1.379(2) . ?
C23 C24 1.392(2) . ?
C23 H23 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?

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
C3 O1 C25 117.61(13) . . ?
C10 O2 C26 116.63(12) . . ?
O3 N1 O4 123.70(14) . . ?
O3 N1 C15 118.22(14) . . ?
O4 N1 C15 118.08(14) . . ?
O5 N2 O6 123.43(14) . . ?
O5 N2 C22 118.17(14) . . ?
O6 N2 C22 118.39(14) . . ?
C2 C1 C6 120.65(13) . . ?
C2 C1 C24 117.13(13) . . ?
C6 C1 C24 122.18(13) . . ?
C3 C2 C1 120.21(14) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
O1 C3 C2 123.85(14) . . ?
O1 C3 C4 116.51(14) . . ?
C2 C3 C4 119.64(14) . . ?
C5 C4 C3 119.97(14) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.81(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.66(13) . . ?
C1 C6 C7 123.21(13) . . ?
C5 C6 C7 119.12(13) . . ?
C8 C7 C12 117.95(13) . . ?
C8 C7 C6 120.25(13) . . ?
C12 C7 C6 121.52(13) . . ?
C9 C8 C7 121.78(14) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.81(14) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
O2 C10 C11 124.12(14) . . ?
O2 C10 C9 116.16(13) . . ?
C11 C10 C9 119.70(14) . . ?
C10 C11 C12 120.34(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.38(13) . . ?
C11 C12 C13 118.42(13) . . ?
C7 C12 C13 121.05(13) . . ?
C14 C13 C18 118.71(13) . . ?
C14 C13 C12 119.00(13) . . ?
C18 C13 C12 122.29(13) . . ?
C15 C14 C13 119.82(14) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.36(14) . . ?
C14 C15 N1 119.08(14) . . ?
C16 C15 N1 118.55(14) . . ?
C15 C16 C17 118.14(14) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 121.22(14) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 119.71(14) . . ?
C17 C18 C19 117.43(13) . . ?
C13 C18 C19 122.85(13) . . ?
C20 C19 C24 119.70(14) . . ?
C20 C19 C18 119.68(13) . . ?
C24 C19 C18 120.22(13) . . ?
C21 C20 C19 121.39(14) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 117.75(14) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 C21 122.59(14) . . ?
C23 C22 N2 118.33(14) . . ?
C21 C22 N2 119.08(14) . . ?
C22 C23 C24 119.68(14) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 118.84(13) . . ?
C23 C24 C1 118.78(13) . . ?
C19 C24 C1 122.20(13) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C6 C1 C2 C3 -1.4(2) . . . . ?
C24 C1 C2 C3 -179.21(14) . . . . ?
C25 O1 C3 C2 1.4(2) . . . . ?
C25 O1 C3 C4 -177.92(16) . . . . ?
C1 C2 C3 O1 -176.88(14) . . . . ?
C1 C2 C3 C4 2.4(2) . . . . ?
O1 C3 C4 C5 178.18(15) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C24 C1 C6 C5 176.88(13) . . . . ?
C2 C1 C6 C7 -179.36(13) . . . . ?
C24 C1 C6 C7 -1.7(2) . . . . ?
C4 C5 C6 C1 2.0(2) . . . . ?
C4 C5 C6 C7 -179.30(14) . . . . ?
C1 C6 C7 C8 118.23(16) . . . . ?
C5 C6 C7 C8 -60.35(19) . . . . ?
C1 C6 C7 C12 -67.99(19) . . . . ?
C5 C6 C7 C12 113.43(16) . . . . ?
C12 C7 C8 C9 -0.6(2) . . . . ?
C6 C7 C8 C9 173.40(14) . . . . ?
C7 C8 C9 C10 -1.4(2) . . . . ?
C26 O2 C10 C11 0.8(2) . . . . ?
C26 O2 C10 C9 179.28(15) . . . . ?
C8 C9 C10 O2 -176.09(14) . . . . ?
C8 C9 C10 C11 2.5(2) . . . . ?
O2 C10 C11 C12 176.91(14) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 C11 C12 C7 -0.5(2) . . . . ?
C10 C11 C12 C13 -176.23(14) . . . . ?
C8 C7 C12 C11 1.5(2) . . . . ?
C6 C7 C12 C11 -172.38(14) . . . . ?
C8 C7 C12 C13 177.17(13) . . . . ?
C6 C7 C12 C13 3.3(2) . . . . ?
C11 C12 C13 C14 61.46(19) . . . . ?
C7 C12 C13 C14 -114.25(16) . . . . ?
C11 C12 C13 C18 -118.08(16) . . . . ?
C7 C12 C13 C18 66.21(19) . . . . ?
C18 C13 C14 C15 -1.5(2) . . . . ?
C12 C13 C14 C15 178.91(13) . . . . ?
C13 C14 C15 C16 1.8(2) . . . . ?
C13 C14 C15 N1 -176.76(13) . . . . ?
O3 N1 C15 C14 -12.4(2) . . . . ?
O4 N1 C15 C14 167.44(15) . . . . ?
O3 N1 C15 C16 169.01(15) . . . . ?
O4 N1 C15 C16 -11.2(2) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
N1 C15 C16 C17 178.37(14) . . . . ?
C15 C16 C17 C18 -1.7(2) . . . . ?
C16 C17 C18 C13 1.9(2) . . . . ?
C16 C17 C18 C19 -177.19(14) . . . . ?
C14 C13 C18 C17 -0.3(2) . . . . ?
C12 C13 C18 C17 179.29(13) . . . . ?
C14 C13 C18 C19 178.77(13) . . . . ?
C12 C13 C18 C19 -1.7(2) . . . . ?
C17 C18 C19 C20 -62.71(18) . . . . ?
C13 C18 C19 C20 118.25(16) . . . . ?
C17 C18 C19 C24 110.01(15) . . . . ?
C13 C18 C19 C24 -69.03(19) . . . . ?
C24 C19 C20 C21 -2.0(2) . . . . ?
C18 C19 C20 C21 170.75(14) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C20 C21 C22 N2 -178.22(13) . . . . ?
O5 N2 C22 C23 -177.46(14) . . . . ?
O6 N2 C22 C23 2.0(2) . . . . ?
O5 N2 C22 C21 2.1(2) . . . . ?
O6 N2 C22 C21 -178.51(15) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
N2 C22 C23 C24 178.57(13) . . . . ?
C22 C23 C24 C19 -0.9(2) . . . . ?
C22 C23 C24 C1 -176.08(13) . . . . ?
C20 C19 C24 C23 2.3(2) . . . . ?
C18 C19 C24 C23 -170.39(13) . . . . ?
C20 C19 C24 C1 177.33(13) . . . . ?
C18 C19 C24 C1 4.6(2) . . . . ?
C2 C1 C24 C23 57.70(18) . . . . ?
C6 C1 C24 C23 -120.03(15) . . . . ?
C2 C1 C24 C19 -117.31(15) . . . . ?
C6 C1 C24 C19 64.97(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
C2 H2 O5 0.94 2.49 3.278(2) 141.3 3_565

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_d8v22342_0m
_database_code_depnum_ccdc_archive 'CCDC 2323234'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng '
;Shanghai Institute of Organic Chemistry, Chinese Academy of Science
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 O4'
_chemical_formula_weight         474.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.048(4)
_cell_length_b                   13.076(3)
_cell_length_c                   15.272(4)
_cell_angle_alpha                81.328(8)
_cell_angle_beta                 73.961(8)
_cell_angle_gamma                88.817(7)
_cell_volume                     2474.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      4.476
_cell_measurement_theta_max      51.017

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3980
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46602
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             8697
_reflns_number_gt                4950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1301P)²+1.0132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8697
_refine_ls_number_parameters     657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2583
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.0502(2) 0.3464(3) -0.1722(2) 0.0857(10) Uani 1 1 d . . . . .
O2 O 0.98171(19) 0.5262(2) -0.13897(18) 0.0616(7) Uani 1 1 d . . . . .
O3 O 0.71356(19) 0.4700(2) 0.37375(18) 0.0644(8) Uani 1 1 d . . . . .
O4 O 0.51116(19) 0.4381(2) 0.39740(17) 0.0605(7) Uani 1 1 d . . . . .
O5 O 0.5760(2) 0.7787(2) 0.36381(19) 0.0707(8) Uani 1 1 d . . . . .
O6 O 0.4250(2) 0.8264(2) 0.5123(2) 0.0741(8) Uani 1 1 d . . . . .
O7 O 0.6687(2) 1.1201(2) 0.7836(2) 0.0738(8) Uani 1 1 d . . . . .
O8 O 0.7606(2) 0.9994(2) 0.8885(2) 0.0816(9) Uani 1 1 d . . . . .
C1 C 0.9183(3) 0.2606(3) -0.0370(3) 0.0590(10) Uani 1 1 d . . . . .
H1 H 0.9407 0.1948 -0.0512 0.071 Uiso 1 1 calc R U . . .
C2 C 0.9672(3) 0.3460(3) -0.0945(3) 0.0584(10) Uani 1 1 d . . . . .
C3 C 0.9325(3) 0.4450(3) -0.0746(3) 0.0529(9) Uani 1 1 d . . . . .
C4 C 0.8542(3) 0.4528(3) 0.0052(2) 0.0485(9) Uani 1 1 d . . . . .
H4 H 0.8335 0.5188 0.0201 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8048(3) 0.3658(3) 0.0645(2) 0.0476(9) Uani 1 1 d . . . . .
C6 C 0.8350(3) 0.2679(3) 0.0432(2) 0.0494(9) Uani 1 1 d . . . . .
C7 C 0.7871(3) 0.1718(3) 0.1053(3) 0.0524(9) Uani 1 1 d . . . . .
C8 C 0.8519(3) 0.1048(3) 0.1464(3) 0.0639(11) Uani 1 1 d . . . . .
H8 H 0.9244 0.1221 0.1351 0.077 Uiso 1 1 calc R U . . .
C9 C 0.8112(4) 0.0140(3) 0.2031(3) 0.0717(12) Uani 1 1 d . . . . .
H9 H 0.8561 -0.0300 0.2295 0.086 Uiso 1 1 calc R U . . .
C10 C 0.7054(4) -0.0122(3) 0.2209(3) 0.0693(12) Uani 1 1 d . . . . .
H10 H 0.6776 -0.0738 0.2600 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6398(3) 0.0521(3) 0.1814(3) 0.0598(10) Uani 1 1 d . . . . .
H11 H 0.5675 0.0335 0.1938 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6789(3) 0.1442(3) 0.1234(2) 0.0512(9) Uani 1 1 d . . . . .
C13 C 0.6050(3) 0.2080(3) 0.0790(2) 0.0490(9) Uani 1 1 d . . . . .
C14 C 0.5591(3) 0.1661(3) 0.0216(3) 0.0560(10) Uani 1 1 d . . . . .
H14 H 0.5782 0.0991 0.0086 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4843(3) 0.2192(3) -0.0191(2) 0.0511(9) Uani 1 1 d . . . . .
C16 C 0.4367(3) 0.1770(3) -0.0787(3) 0.0685(12) Uani 1 1 d . . . . .
H16 H 0.4539 0.1097 -0.0916 0.082 Uiso 1 1 calc R U . . .
C17 C 0.3664(3) 0.2317(4) -0.1181(3) 0.0730(12) Uani 1 1 d . . . . .
H17 H 0.3361 0.2021 -0.1578 0.088 Uiso 1 1 calc R U . . .
C18 C 0.3391(3) 0.3329(3) -0.0993(3) 0.0661(11) Uani 1 1 d . . . . .
H18 H 0.2909 0.3708 -0.1267 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3827(3) 0.3753(3) -0.0416(3) 0.0576(10) Uani 1 1 d . . . . .
H19 H 0.3636 0.4424 -0.0290 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4561(3) 0.3206(3) 0.0001(2) 0.0495(9) Uani 1 1 d . . . . .
C21 C 0.5029(3) 0.3621(3) 0.0605(2) 0.0490(9) Uani 1 1 d . . . . .
H21 H 0.4835 0.4287 0.0743 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5757(3) 0.3099(3) 0.1004(2) 0.0475(9) Uani 1 1 d . . . . .
C23 C 0.6163(3) 0.3540(3) 0.1690(2) 0.0461(8) Uani 1 1 d . . . . .
C24 C 0.5442(3) 0.3760(3) 0.2499(2) 0.0496(9) Uani 1 1 d . . . . .
H24 H 0.4710 0.3632 0.2594 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5771(3) 0.4160(3) 0.3163(2) 0.0478(9) Uani 1 1 d . . . . .
C26 C 0.6860(3) 0.4350(3) 0.3030(2) 0.0498(9) Uani 1 1 d . . . . .
C27 C 0.7572(3) 0.4181(3) 0.2212(2) 0.0504(9) Uani 1 1 d . . . . .
H27 H 0.8299 0.4341 0.2108 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7241(3) 0.3780(3) 0.1534(2) 0.0443(8) Uani 1 1 d . . . . .
C29 C 1.0899(5) 0.2481(4) -0.1931(4) 0.122(2) Uani 1 1 d . . . . .
H29A H 1.1574 0.2576 -0.2406 0.183 Uiso 1 1 calc R U . . .
H29B H 1.0391 0.2131 -0.2149 0.183 Uiso 1 1 calc R U . . .
H29C H 1.1004 0.2067 -0.1381 0.183 Uiso 1 1 calc R U . . .
C30 C 0.9472(3) 0.6275(3) -0.1229(3) 0.0645(11) Uani 1 1 d . . . . .
H30A H 0.9842 0.6777 -0.1750 0.097 Uiso 1 1 calc R U . . .
H30B H 0.9628 0.6423 -0.0675 0.097 Uiso 1 1 calc R U . . .
H30C H 0.8709 0.6314 -0.1152 0.097 Uiso 1 1 calc R U . . .
C31 C 0.8246(3) 0.4798(4) 0.3659(3) 0.0865(15) Uani 1 1 d . . . . .
H31A H 0.8581 0.5288 0.3116 0.130 Uiso 1 1 calc R U . . .
H31B H 0.8574 0.4130 0.3605 0.130 Uiso 1 1 calc R U . . .
H31C H 0.8337 0.5043 0.4202 0.130 Uiso 1 1 calc R U . . .
C32 C 0.3990(3) 0.4418(4) 0.4043(3) 0.0672(11) Uani 1 1 d . . . . .
H32A H 0.3878 0.4868 0.3513 0.101 Uiso 1 1 calc R U . . .
H32B H 0.3614 0.4685 0.4602 0.101 Uiso 1 1 calc R U . . .
H32C H 0.3720 0.3727 0.4062 0.101 Uiso 1 1 calc R U . . .
C33 C 0.7118(3) 0.8097(3) 0.4338(3) 0.0595(10) Uani 1 1 d . . . . .
H33 H 0.7626 0.7944 0.3807 0.071 Uiso 1 1 calc R U . . .
C34 C 0.6058(3) 0.8043(3) 0.4375(3) 0.0586(10) Uani 1 1 d . . . . .
C35 C 0.5290(3) 0.8301(3) 0.5152(3) 0.0588(10) Uani 1 1 d . . . . .
C36 C 0.5623(3) 0.8560(3) 0.5876(3) 0.0572(10) Uani 1 1 d . . . . .
H36 H 0.5113 0.8725 0.6401 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6713(3) 0.8582(3) 0.5841(3) 0.0542(9) Uani 1 1 d . . . . .
C38 C 0.7476(3) 0.8369(3) 0.5057(3) 0.0556(10) Uani 1 1 d . . . . .
C39 C 0.8645(3) 0.8490(3) 0.4925(3) 0.0582(10) Uani 1 1 d . . . . .
C40 C 0.9228(3) 0.9228(3) 0.4212(3) 0.0693(12) Uani 1 1 d . . . . .
H40 H 0.8869 0.9658 0.3848 0.083 Uiso 1 1 calc R U . . .
C41 C 1.0322(4) 0.9341(4) 0.4030(3) 0.0774(13) Uani 1 1 d . . . . .
H41 H 1.0702 0.9847 0.3552 0.093 Uiso 1 1 calc R U . . .
C42 C 1.0845(4) 0.8704(4) 0.4557(3) 0.0776(13) Uani 1 1 d . . . . .
H42 H 1.1588 0.8777 0.4438 0.093 Uiso 1 1 calc R U . . .
C43 C 1.0297(3) 0.7962(4) 0.5254(3) 0.0702(12) Uani 1 1 d . . . . .
H43 H 1.0673 0.7525 0.5598 0.084 Uiso 1 1 calc R U . . .
C44 C 0.9188(3) 0.7844(3) 0.5462(3) 0.0600(10) Uani 1 1 d . . . . .
C45 C 0.8636(3) 0.6998(3) 0.6189(3) 0.0566(10) Uani 1 1 d . . . . .
C46 C 0.8929(3) 0.5990(3) 0.6095(3) 0.0669(11) Uani 1 1 d . . . . .
H46 H 0.9448 0.5868 0.5558 0.080 Uiso 1 1 calc R U . . .
C47 C 0.8484(3) 0.5135(3) 0.6767(3) 0.0580(10) Uani 1 1 d . . . . .
C48 C 0.8778(3) 0.4109(3) 0.6670(3) 0.0717(12) Uani 1 1 d . . . . .
H48 H 0.9298 0.3975 0.6139 0.086 Uiso 1 1 calc R U . . .
C49 C 0.8324(4) 0.3306(4) 0.7331(3) 0.0776(13) Uani 1 1 d . . . . .
H49 H 0.8524 0.2624 0.7249 0.093 Uiso 1 1 calc R U . . .
C50 C 0.7555(4) 0.3494(4) 0.8137(3) 0.0718(12) Uani 1 1 d . . . . .
H50 H 0.7247 0.2939 0.8597 0.086 Uiso 1 1 calc R U . . .
C51 C 0.7256(3) 0.4486(3) 0.8254(3) 0.0629(11) Uani 1 1 d . . . . .
H51 H 0.6741 0.4605 0.8793 0.075 Uiso 1 1 calc R U . . .
C52 C 0.7711(3) 0.5333(3) 0.7574(3) 0.0556(10) Uani 1 1 d . . . . .
C53 C 0.7421(3) 0.6369(3) 0.7670(3) 0.0564(10) Uani 1 1 d . . . . .
H53 H 0.6913 0.6499 0.8209 0.068 Uiso 1 1 calc R U . . .
C54 C 0.7855(3) 0.7190(3) 0.7003(3) 0.0520(9) Uani 1 1 d . . . . .
C55 C 0.7541(3) 0.8265(3) 0.7177(3) 0.0539(9) Uani 1 1 d . . . . .
C56 C 0.7738(3) 0.8614(3) 0.7939(3) 0.0596(10) Uani 1 1 d . . . . .
H56 H 0.8084 0.8180 0.8312 0.071 Uiso 1 1 calc R U . . .
C57 C 0.7435(3) 0.9583(3) 0.8154(3) 0.0622(11) Uani 1 1 d . . . . .
C58 C 0.6927(3) 1.0234(3) 0.7604(3) 0.0591(10) Uani 1 1 d . . . . .
C59 C 0.6704(3) 0.9888(3) 0.6861(3) 0.0570(10) Uani 1 1 d . . . . .
H59 H 0.6339 1.0319 0.6502 0.068 Uiso 1 1 calc R U . . .
C60 C 0.7013(3) 0.8905(3) 0.6635(2) 0.0520(9) Uani 1 1 d . . . . .
C61 C 0.5420(4) 0.6733(4) 0.3768(3) 0.0812(14) Uani 1 1 d . . . . .
H61A H 0.5243 0.6589 0.3221 0.122 Uiso 1 1 calc R U . . .
H61B H 0.4796 0.6604 0.4295 0.122 Uiso 1 1 calc R U . . .
H61C H 0.5990 0.6286 0.3876 0.122 Uiso 1 1 calc R U . . .
C62 C 0.3461(3) 0.8588(4) 0.5882(4) 0.0874(15) Uani 1 1 d . . . . .
H62A H 0.2763 0.8550 0.5780 0.131 Uiso 1 1 calc R U . . .
H62B H 0.3619 0.9295 0.5933 0.131 Uiso 1 1 calc R U . . .
H62C H 0.3470 0.8139 0.6447 0.131 Uiso 1 1 calc R U . . .
C63 C 0.8236(4) 0.9444(4) 0.9397(3) 0.0902(15) Uani 1 1 d . . . . .
H63A H 0.8942 0.9360 0.8995 0.135 Uiso 1 1 calc R U . . .
H63B H 0.7909 0.8768 0.9669 0.135 Uiso 1 1 calc R U . . .
H63C H 0.8292 0.9822 0.9882 0.135 Uiso 1 1 calc R U . . .
C64 C 0.6224(4) 1.1891(4) 0.7242(4) 0.0832(14) Uani 1 1 d . . . . .
H64A H 0.6709 1.2001 0.6626 0.125 Uiso 1 1 calc R U . . .
H64B H 0.6091 1.2547 0.7472 0.125 Uiso 1 1 calc R U . . .
H64C H 0.5556 1.1594 0.7224 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.367(4) . ?
O1 C29 1.423(6) . ?
O2 C3 1.368(4) . ?
O2 C30 1.425(5) . ?
O3 C26 1.370(4) . ?
O3 C31 1.427(5) . ?
O4 C25 1.366(4) . ?
O4 C32 1.439(4) . ?
O5 C34 1.375(4) . ?
O5 C61 1.425(5) . ?
O6 C35 1.373(4) . ?
O6 C62 1.433(5) . ?
O7 C58 1.370(4) . ?
O7 C64 1.427(5) . ?
O8 C57 1.381(5) . ?
O8 C63 1.402(5) . ?
C1 C2 1.360(5) . ?
C1 C6 1.410(5) . ?
C1 H1 0.9400 . ?
C2 C3 1.411(5) . ?
C3 C4 1.373(5) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.391(5) . ?
C5 C28 1.498(5) . ?
C6 C7 1.488(5) . ?
C7 C8 1.405(5) . ?
C7 C12 1.406(5) . ?
C8 C9 1.379(6) . ?
C8 H8 0.9400 . ?
C9 C10 1.371(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.497(5) . ?
C13 C14 1.370(5) . ?
C13 C22 1.438(5) . ?
C14 C15 1.413(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.414(5) . ?
C15 C20 1.420(5) . ?
C16 C17 1.365(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.414(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.358(5) . ?
C18 H18 0.9400 . ?
C19 C20 1.417(5) . ?
C19 H19 0.9400 . ?
C20 C21 1.412(5) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.489(5) . ?
C23 C28 1.394(5) . ?
C23 C24 1.396(5) . ?
C24 C25 1.377(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.401(5) . ?
C26 C27 1.381(5) . ?
C27 C28 1.398(5) . ?
C27 H27 0.9400 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.371(5) . ?
C33 C38 1.400(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.406(5) . ?
C35 C36 1.382(5) . ?
C36 C37 1.409(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.391(5) . ?
C37 C60 1.491(5) . ?
C38 C39 1.491(5) . ?
C39 C40 1.398(6) . ?
C39 C44 1.405(5) . ?
C40 C41 1.383(6) . ?
C40 H40 0.9400 . ?
C41 C42 1.373(6) . ?
C41 H41 0.9400 . ?
C42 C43 1.372(6) . ?
C42 H42 0.9400 . ?
C43 C44 1.400(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.482(6) . ?
C45 C46 1.382(5) . ?
C45 C54 1.425(5) . ?
C46 C47 1.410(6) . ?
C46 H46 0.9400 . ?
C47 C48 1.406(6) . ?
C47 C52 1.415(5) . ?
C48 C49 1.359(6) . ?
C48 H48 0.9400 . ?
C49 C50 1.408(6) . ?
C49 H49 0.9400 . ?
C50 C51 1.370(6) . ?
C50 H50 0.9400 . ?
C51 C52 1.413(6) . ?
C51 H51 0.9400 . ?
C52 C53 1.417(5) . ?
C53 C54 1.374(5) . ?
C53 H53 0.9400 . ?
C54 C55 1.498(5) . ?
C55 C60 1.394(5) . ?
C55 C56 1.399(5) . ?
C56 C57 1.379(5) . ?
C56 H56 0.9400 . ?
C57 C58 1.392(5) . ?
C58 C59 1.385(5) . ?
C59 C60 1.404(5) . ?
C59 H59 0.9400 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?

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 O1 C29 116.5(4) . . ?
C3 O2 C30 117.2(3) . . ?
C26 O3 C31 117.3(3) . . ?
C25 O4 C32 116.7(3) . . ?
C34 O5 C61 113.0(3) . . ?
C35 O6 C62 116.6(3) . . ?
C58 O7 C64 116.8(3) . . ?
C57 O8 C63 118.4(3) . . ?
C2 C1 C6 121.9(4) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C1 C2 O1 125.9(4) . . ?
C1 C2 C3 119.3(3) . . ?
O1 C2 C3 114.8(4) . . ?
O2 C3 C4 125.6(3) . . ?
O2 C3 C2 115.3(3) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C28 119.8(3) . . ?
C6 C5 C28 120.5(3) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 122.0(3) . . ?
C1 C6 C7 119.5(3) . . ?
C8 C7 C12 118.3(4) . . ?
C8 C7 C6 119.4(3) . . ?
C12 C7 C6 122.3(3) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C13 118.8(3) . . ?
C7 C12 C13 122.1(3) . . ?
C14 C13 C22 119.3(3) . . ?
C14 C13 C12 119.4(3) . . ?
C22 C13 C12 121.2(3) . . ?
C13 C14 C15 122.8(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 123.3(3) . . ?
C14 C15 C20 118.5(3) . . ?
C16 C15 C20 118.2(3) . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 123.1(3) . . ?
C21 C20 C15 118.0(3) . . ?
C19 C20 C15 118.9(3) . . ?
C22 C21 C20 123.4(3) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C21 C22 C13 118.0(3) . . ?
C21 C22 C23 121.1(3) . . ?
C13 C22 C23 120.7(3) . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 C22 122.0(3) . . ?
C24 C23 C22 119.2(3) . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
O4 C25 C24 125.0(3) . . ?
O4 C25 C26 115.6(3) . . ?
C24 C25 C26 119.4(3) . . ?
O3 C26 C27 124.8(3) . . ?
O3 C26 C25 116.3(3) . . ?
C27 C26 C25 118.9(3) . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 119.1(3) . . ?
C23 C28 C5 121.8(3) . . ?
C27 C28 C5 119.1(3) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 122.8(4) . . ?
C34 C33 H33 118.6 . . ?
C38 C33 H33 118.6 . . ?
C33 C34 O5 120.0(4) . . ?
C33 C34 C35 119.2(3) . . ?
O5 C34 C35 120.7(4) . . ?
O6 C35 C36 125.3(4) . . ?
O6 C35 C34 115.7(3) . . ?
C36 C35 C34 119.0(4) . . ?
C35 C36 C37 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 C60 121.9(3) . . ?
C36 C37 C60 118.1(3) . . ?
C37 C38 C33 117.8(3) . . ?
C37 C38 C39 123.0(3) . . ?
C33 C38 C39 119.0(3) . . ?
C40 C39 C44 119.0(4) . . ?
C40 C39 C38 119.0(4) . . ?
C44 C39 C38 122.0(4) . . ?
C41 C40 C39 121.5(4) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 121.2(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.4(4) . . ?
C43 C44 C45 119.3(4) . . ?
C39 C44 C45 122.1(3) . . ?
C46 C45 C54 118.8(4) . . ?
C46 C45 C44 118.7(3) . . ?
C54 C45 C44 122.4(3) . . ?
C45 C46 C47 123.0(4) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C48 C47 C46 123.1(4) . . ?
C48 C47 C52 119.1(4) . . ?
C46 C47 C52 117.8(4) . . ?
C49 C48 C47 121.3(4) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.9(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 118.6(4) . . ?
C51 C52 C53 122.5(4) . . ?
C47 C52 C53 118.9(4) . . ?
C54 C53 C52 122.4(4) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C45 119.0(3) . . ?
C53 C54 C55 119.0(3) . . ?
C45 C54 C55 121.9(3) . . ?
C60 C55 C56 119.2(3) . . ?
C60 C55 C54 122.1(3) . . ?
C56 C55 C54 118.5(3) . . ?
C57 C56 C55 121.3(4) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 O8 125.2(4) . . ?
C56 C57 C58 119.8(4) . . ?
O8 C57 C58 115.0(3) . . ?
O7 C58 C59 123.9(4) . . ?
O7 C58 C57 116.6(3) . . ?
C59 C58 C57 119.4(4) . . ?
C58 C59 C60 121.2(4) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C59 119.0(3) . . ?
C55 C60 C37 123.3(3) . . ?
C59 C60 C37 117.6(3) . . ?
O5 C61 H61A 109.5 . . ?
O5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O8 C63 H63A 109.5 . . ?
O8 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O8 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O7 C64 H64A 109.5 . . ?
O7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
C6 C1 C2 O1 178.1(4) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C29 O1 C2 C1 -1.4(7) . . . . ?
C29 O1 C2 C3 178.0(4) . . . . ?
C30 O2 C3 C4 -1.4(5) . . . . ?
C30 O2 C3 C2 178.3(3) . . . . ?
C1 C2 C3 O2 -176.2(3) . . . . ?
O1 C2 C3 O2 4.4(5) . . . . ?
C1 C2 C3 C4 3.6(6) . . . . ?
O1 C2 C3 C4 -175.8(3) . . . . ?
O2 C3 C4 C5 176.7(3) . . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C5 C28 176.5(3) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C28 C5 C6 C1 -174.1(3) . . . . ?
C4 C5 C6 C7 178.2(3) . . . . ?
C28 C5 C6 C7 1.9(5) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
C2 C1 C6 C7 -177.8(3) . . . . ?
C5 C6 C7 C8 -115.8(4) . . . . ?
C1 C6 C7 C8 60.1(5) . . . . ?
C5 C6 C7 C12 65.5(5) . . . . ?
C1 C6 C7 C12 -118.6(4) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C6 C7 C8 C9 -178.8(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C10 C11 C12 C13 177.1(3) . . . . ?
C8 C7 C12 C11 0.3(5) . . . . ?
C6 C7 C12 C11 179.1(3) . . . . ?
C8 C7 C12 C13 -176.9(3) . . . . ?
C6 C7 C12 C13 1.9(5) . . . . ?
C11 C12 C13 C14 -60.3(5) . . . . ?
C7 C12 C13 C14 116.9(4) . . . . ?
C11 C12 C13 C22 115.3(4) . . . . ?
C7 C12 C13 C22 -67.5(5) . . . . ?
C22 C13 C14 C15 0.8(6) . . . . ?
C12 C13 C14 C15 176.5(3) . . . . ?
C13 C14 C15 C16 179.7(4) . . . . ?
C13 C14 C15 C20 0.4(6) . . . . ?
C14 C15 C16 C17 -178.6(4) . . . . ?
C20 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -179.9(4) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C14 C15 C20 C21 -1.4(5) . . . . ?
C16 C15 C20 C21 179.3(3) . . . . ?
C14 C15 C20 C19 178.9(3) . . . . ?
C16 C15 C20 C19 -0.4(5) . . . . ?
C19 C20 C21 C22 -179.1(3) . . . . ?
C15 C20 C21 C22 1.2(5) . . . . ?
C20 C21 C22 C13 0.0(5) . . . . ?
C20 C21 C22 C23 -175.4(3) . . . . ?
C14 C13 C22 C21 -1.0(5) . . . . ?
C12 C13 C22 C21 -176.7(3) . . . . ?
C14 C13 C22 C23 174.4(3) . . . . ?
C12 C13 C22 C23 -1.2(5) . . . . ?
C21 C22 C23 C28 -118.4(4) . . . . ?
C13 C22 C23 C28 66.4(5) . . . . ?
C21 C22 C23 C24 59.1(5) . . . . ?
C13 C22 C23 C24 -116.2(4) . . . . ?
C28 C23 C24 C25 -3.1(5) . . . . ?
C22 C23 C24 C25 179.4(3) . . . . ?
C32 O4 C25 C24 -14.5(5) . . . . ?
C32 O4 C25 C26 166.4(3) . . . . ?
C23 C24 C25 O4 -179.2(3) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C31 O3 C26 C27 -6.6(6) . . . . ?
C31 O3 C26 C25 173.7(4) . . . . ?
O4 C25 C26 O3 2.1(5) . . . . ?
C24 C25 C26 O3 -177.0(3) . . . . ?
O4 C25 C26 C27 -177.6(3) . . . . ?
C24 C25 C26 C27 3.3(5) . . . . ?
O3 C26 C27 C28 177.2(3) . . . . ?
C25 C26 C27 C28 -3.1(5) . . . . ?
C24 C23 C28 C27 3.3(5) . . . . ?
C22 C23 C28 C27 -179.3(3) . . . . ?
C24 C23 C28 C5 -174.3(3) . . . . ?
C22 C23 C28 C5 3.2(5) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C26 C27 C28 C5 177.4(3) . . . . ?
C4 C5 C28 C23 111.9(4) . . . . ?
C6 C5 C28 C23 -71.8(4) . . . . ?
C4 C5 C28 C27 -65.7(4) . . . . ?
C6 C5 C28 C27 110.7(4) . . . . ?
C38 C33 C34 O5 178.9(3) . . . . ?
C38 C33 C34 C35 2.0(6) . . . . ?
C61 O5 C34 C33 100.5(5) . . . . ?
C61 O5 C34 C35 -82.7(5) . . . . ?
C62 O6 C35 C36 4.3(6) . . . . ?
C62 O6 C35 C34 -176.2(4) . . . . ?
C33 C34 C35 O6 177.7(4) . . . . ?
O5 C34 C35 O6 0.9(6) . . . . ?
C33 C34 C35 C36 -2.7(6) . . . . ?
O5 C34 C35 C36 -179.6(3) . . . . ?
O6 C35 C36 C37 -179.7(4) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C35 C36 C37 C38 1.8(6) . . . . ?
C35 C36 C37 C60 177.9(3) . . . . ?
C36 C37 C38 C33 -2.5(6) . . . . ?
C60 C37 C38 C33 -178.5(3) . . . . ?
C36 C37 C38 C39 173.0(4) . . . . ?
C60 C37 C38 C39 -2.9(6) . . . . ?
C34 C33 C38 C37 0.6(6) . . . . ?
C34 C33 C38 C39 -175.1(4) . . . . ?
C37 C38 C39 C40 -115.6(4) . . . . ?
C33 C38 C39 C40 59.9(5) . . . . ?
C37 C38 C39 C44 68.2(5) . . . . ?
C33 C38 C39 C44 -116.3(4) . . . . ?
C44 C39 C40 C41 -0.6(6) . . . . ?
C38 C39 C40 C41 -176.9(4) . . . . ?
C39 C40 C41 C42 0.8(7) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C41 C42 C43 C44 -1.3(7) . . . . ?
C42 C43 C44 C39 1.4(6) . . . . ?
C42 C43 C44 C45 176.9(4) . . . . ?
C40 C39 C44 C43 -0.5(6) . . . . ?
C38 C39 C44 C43 175.7(4) . . . . ?
C40 C39 C44 C45 -175.9(4) . . . . ?
C38 C39 C44 C45 0.4(6) . . . . ?
C43 C44 C45 C46 -58.2(5) . . . . ?
C39 C44 C45 C46 117.2(4) . . . . ?
C43 C44 C45 C54 118.4(4) . . . . ?
C39 C44 C45 C54 -66.2(5) . . . . ?
C54 C45 C46 C47 0.5(6) . . . . ?
C44 C45 C46 C47 177.2(4) . . . . ?
C45 C46 C47 C48 179.7(4) . . . . ?
C45 C46 C47 C52 -0.5(6) . . . . ?
C46 C47 C48 C49 -179.5(4) . . . . ?
C52 C47 C48 C49 0.7(6) . . . . ?
C47 C48 C49 C50 -0.9(7) . . . . ?
C48 C49 C50 C51 0.6(7) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C47 0.0(6) . . . . ?
C50 C51 C52 C53 180.0(4) . . . . ?
C48 C47 C52 C51 -0.3(5) . . . . ?
C46 C47 C52 C51 179.9(3) . . . . ?
C48 C47 C52 C53 179.7(4) . . . . ?
C46 C47 C52 C53 -0.1(5) . . . . ?
C51 C52 C53 C54 -179.3(3) . . . . ?
C47 C52 C53 C54 0.7(5) . . . . ?
C52 C53 C54 C45 -0.8(5) . . . . ?
C52 C53 C54 C55 -177.3(3) . . . . ?
C46 C45 C54 C53 0.2(5) . . . . ?
C44 C45 C54 C53 -176.4(3) . . . . ?
C46 C45 C54 C55 176.6(3) . . . . ?
C44 C45 C54 C55 0.0(5) . . . . ?
C53 C54 C55 C60 -117.4(4) . . . . ?
C45 C54 C55 C60 66.2(5) . . . . ?
C53 C54 C55 C56 59.3(5) . . . . ?
C45 C54 C55 C56 -117.2(4) . . . . ?
C60 C55 C56 C57 -1.0(6) . . . . ?
C54 C55 C56 C57 -177.8(4) . . . . ?
C55 C56 C57 O8 -179.4(4) . . . . ?
C55 C56 C57 C58 -0.3(6) . . . . ?
C63 O8 C57 C56 7.4(6) . . . . ?
C63 O8 C57 C58 -171.7(4) . . . . ?
C64 O7 C58 C59 -2.9(6) . . . . ?
C64 O7 C58 C57 176.4(4) . . . . ?
C56 C57 C58 O7 -177.4(4) . . . . ?
O8 C57 C58 O7 1.7(5) . . . . ?
C56 C57 C58 C59 1.8(6) . . . . ?
O8 C57 C58 C59 -179.0(4) . . . . ?
O7 C58 C59 C60 177.1(4) . . . . ?
C57 C58 C59 C60 -2.1(6) . . . . ?
C56 C55 C60 C59 0.8(5) . . . . ?
C54 C55 C60 C59 177.4(3) . . . . ?
C56 C55 C60 C37 -176.5(3) . . . . ?
C54 C55 C60 C37 0.1(6) . . . . ?
C58 C59 C60 C55 0.8(6) . . . . ?
C58 C59 C60 C37 178.2(3) . . . . ?
C38 C37 C60 C55 -64.9(5) . . . . ?
C36 C37 C60 C55 119.1(4) . . . . ?
C38 C37 C60 C59 117.9(4) . . . . ?
C36 C37 C60 C59 -58.2(5) . . . . ?

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
C64 H64C O5 0.97 2.49 3.223(5) 132.1 2_676
C61 H61C O3 0.97 2.53 3.436(5) 155.1 .
C31 H31A O1 0.97 2.50 3.470(6) 178.3 2_765
C27 H27 O2 0.94 2.43 3.343(4) 163.7 2_765
C64 H64C O5 0.97 2.49 3.223(5) 132.1 2_676
C61 H61C O3 0.97 2.53 3.436(5) 155.1 .
C31 H31A O1 0.97 2.50 3.470(6) 178.3 2_765
C27 H27 O2 0.94 2.43 3.343(4) 163.7 2_765
C27 H27 O2 0.94 2.43 3.343(4) 163.7 2_765
C31 H31A O1 0.97 2.50 3.470(6) 178.3 2_765
C61 H61C O3 0.97 2.53 3.436(5) 155.1 .
C64 H64C O5 0.97 2.49 3.223(5) 132.1 2_676

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_gm202206086ring(low)
_database_code_depnum_ccdc_archive 'CCDC 2323236'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng '
;Shanghai Institute of Organic Chemistry, Chinese Academy of Science
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H96 Cl4 O16'
_chemical_formula_weight         1863.70

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   16.5308(18)
_cell_length_b                   34.980(4)
_cell_length_c                   19.638(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.110(6)
_cell_angle_gamma                90
_cell_volume                     10594(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5668
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             3904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.515
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3706
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165706
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             19503
_reflns_number_gt                12489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19503
_refine_ls_number_parameters     1234
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.1377
_refine_ls_wR_factor_ref         0.4310
_refine_ls_wR_factor_gt          0.3774
_refine_ls_goodness_of_fit_ref   1.567
_refine_ls_restrained_S_all      1.567
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002

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 0.97589(19) 0.47276(10) 0.6879(2) 0.0539(10) Uani 1 1 d . . . . .
O2 O 0.6787(2) 0.43672(10) 0.5955(2) 0.0532(9) Uani 1 1 d . . . . .
O3 O 0.6058(2) 0.52216(10) 0.5805(2) 0.0508(9) Uani 1 1 d . . . . .
O4 O 0.37234(18) 0.48112(9) 0.6565(2) 0.0473(9) Uani 1 1 d . . . . .
O5 O 0.5361(2) 0.49125(9) 0.8603(2) 0.0454(8) Uani 1 1 d . . . . .
O6 O 0.4339(2) 0.37214(10) 0.9271(2) 0.0590(10) Uani 1 1 d . . . . .
O7 O 0.5400(2) 0.32122(10) 0.8527(3) 0.0632(11) Uani 1 1 d . . . . .
O8 O 0.3149(3) 0.22908(11) 0.7694(4) 0.111(2) Uani 1 1 d . . . . .
O9 O 0.6563(2) 0.33378(10) 0.7054(3) 0.0811(16) Uani 1 1 d . . . . .
O10 O 0.4399(2) 0.23763(10) 0.6330(3) 0.0634(12) Uani 1 1 d . . . . .
O11 O 0.5476(3) 0.18751(11) 0.5544(2) 0.0636(10) Uani 1 1 d . . . . .
O12 O 0.4734(2) 0.06619(9) 0.6364(2) 0.0477(8) Uani 1 1 d . . . . .
O13 O 0.3069(2) 0.13339(11) 0.8810(3) 0.0639(11) Uani 1 1 d . . . . .
O14 O 0.01373(19) 0.09285(10) 0.7896(3) 0.0602(11) Uani 1 1 d . . . . .
O15 O 0.62380(17) 0.08481(9) 0.8421(2) 0.0447(8) Uani 1 1 d . . . . .
O16 O 0.3861(2) 0.05148(12) 0.9194(2) 0.0626(10) Uani 1 1 d . . . . .
C1 C 1.0463(3) 0.49086(15) 0.7439(4) 0.0562(14) Uani 1 1 d . . . . .
H1A H 1.100488 0.485725 0.735965 0.084 Uiso 1 1 calc R U . . .
H1B H 1.036206 0.518504 0.742619 0.084 Uiso 1 1 calc R U . . .
H1C H 1.050404 0.480759 0.791602 0.084 Uiso 1 1 calc R U . . .
C2 C 0.6959(3) 0.41172(16) 0.5450(4) 0.0621(16) Uani 1 1 d . . . . .
H2A H 0.642138 0.398829 0.515196 0.093 Uiso 1 1 calc R U . . .
H2B H 0.718358 0.426538 0.513358 0.093 Uiso 1 1 calc R U . . .
H2C H 0.738899 0.392608 0.571815 0.093 Uiso 1 1 calc R U . . .
C3 C 0.8950(2) 0.47713(13) 0.6909(3) 0.0390(10) Uani 1 1 d . . . . .
C4 C 0.8302(3) 0.45454(13) 0.6419(3) 0.0435(11) Uani 1 1 d . . . . .
H4A H 0.843117 0.437683 0.609324 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7470(3) 0.45729(13) 0.6421(3) 0.0416(11) Uani 1 1 d . . . . .
C6 C 0.7254(2) 0.48192(12) 0.6892(3) 0.0377(10) Uani 1 1 d . . . . .
C7 C 0.7912(3) 0.50356(12) 0.7381(3) 0.0373(10) Uani 1 1 d . . . . .
C8 C 0.8767(2) 0.50178(13) 0.7390(3) 0.0390(10) Uani 1 1 d . . . . .
H8A H 0.921012 0.517123 0.771956 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7734(2) 0.52900(12) 0.7918(3) 0.0397(11) Uani 1 1 d . . . . .
C10 C 0.7906(3) 0.56848(13) 0.7923(3) 0.0438(11) Uani 1 1 d . . . . .
H10A H 0.809412 0.578796 0.755767 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7809(3) 0.59246(14) 0.8444(3) 0.0492(13) Uani 1 1 d . . . . .
H11A H 0.791577 0.619087 0.843086 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7556(3) 0.57753(15) 0.8986(4) 0.0553(14) Uani 1 1 d . . . . .
H12A H 0.750353 0.593722 0.935609 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7379(3) 0.53901(15) 0.8989(3) 0.0474(12) Uani 1 1 d . . . . .
H13A H 0.719856 0.529003 0.936053 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7461(2) 0.51422(13) 0.8454(3) 0.0408(11) Uani 1 1 d . . . . .
C15 C 0.7347(2) 0.47207(13) 0.8533(3) 0.0416(11) Uani 1 1 d . . . . .
C16 C 0.7918(3) 0.45529(15) 0.9177(3) 0.0491(12) Uani 1 1 d . . . . .
H16A H 0.835426 0.470715 0.951298 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7868(3) 0.41701(15) 0.9340(3) 0.0547(14) Uani 1 1 d . . . . .
H17A H 0.824153 0.406403 0.978798 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7247(3) 0.39458(15) 0.8821(3) 0.0518(13) Uani 1 1 d . . . . .
H18A H 0.722058 0.367923 0.890336 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6669(3) 0.41083(13) 0.8187(3) 0.0443(11) Uani 1 1 d . . . . .
H19A H 0.623529 0.395249 0.785295 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6711(2) 0.44911(12) 0.8030(3) 0.0367(10) Uani 1 1 d . . . . .
C21 C 0.6053(2) 0.46678(11) 0.7364(3) 0.0343(9) Uani 1 1 d . . . . .
C22 C 0.6338(2) 0.48471(12) 0.6853(3) 0.0361(10) Uani 1 1 d . . . . .
C23 C 0.5733(3) 0.50418(13) 0.6266(3) 0.0415(11) Uani 1 1 d . . . . .
C24 C 0.4858(3) 0.50423(13) 0.6163(3) 0.0421(11) Uani 1 1 d . . . . .
H24A H 0.445568 0.517915 0.576743 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4581(2) 0.48398(12) 0.6645(3) 0.0392(10) Uani 1 1 d . . . . .
C26 C 0.5166(2) 0.46493(11) 0.7253(3) 0.0340(9) Uani 1 1 d . . . . .
C27 C 0.5543(3) 0.55169(15) 0.5348(3) 0.0539(13) Uani 1 1 d . . . . .
H27A H 0.584738 0.562248 0.504496 0.081 Uiso 1 1 calc R U . . .
H27B H 0.498499 0.541050 0.503424 0.081 Uiso 1 1 calc R U . . .
H27C H 0.544416 0.571997 0.565323 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3112(3) 0.50331(15) 0.5993(3) 0.0536(14) Uani 1 1 d . . . . .
H28A H 0.252608 0.498883 0.599146 0.080 Uiso 1 1 calc R U . . .
H28B H 0.325593 0.530502 0.607718 0.080 Uiso 1 1 calc R U . . .
H28C H 0.313841 0.495654 0.552169 0.080 Uiso 1 1 calc R U . . .
C29 C 0.4861(2) 0.44221(12) 0.7761(3) 0.0353(10) Uani 1 1 d . . . . .
C30 C 0.5017(3) 0.45529(12) 0.8453(3) 0.0396(10) Uani 1 1 d . . . . .
C31 C 0.4845(3) 0.43310(12) 0.8976(3) 0.0413(10) Uani 1 1 d . . . . .
H31A H 0.495706 0.442686 0.945360 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4507(3) 0.39680(13) 0.8782(3) 0.0449(11) Uani 1 1 d . . . . .
C33 C 0.4307(3) 0.38282(13) 0.8073(3) 0.0430(11) Uani 1 1 d . . . . .
C34 C 0.4464(2) 0.40613(12) 0.7558(3) 0.0405(11) Uani 1 1 d . . . . .
C35 C 0.5410(4) 0.50834(15) 0.9265(3) 0.0584(14) Uani 1 1 d . . . . .
H35A H 0.566766 0.533835 0.930129 0.088 Uiso 1 1 calc R U . . .
H35B H 0.482562 0.510545 0.927998 0.088 Uiso 1 1 calc R U . . .
H35C H 0.576972 0.492538 0.967364 0.088 Uiso 1 1 calc R U . . .
C36 C 0.4482(5) 0.3863(2) 0.9979(4) 0.0785(19) Uani 1 1 d . . . . .
H36A H 0.434077 0.366405 1.026945 0.118 Uiso 1 1 calc R U . . .
H36B H 0.509144 0.393677 1.021313 0.118 Uiso 1 1 calc R U . . .
H36C H 0.411162 0.408661 0.994467 0.118 Uiso 1 1 calc R U . . .
C37 C 0.4220(3) 0.39175(12) 0.6794(3) 0.0415(11) Uani 1 1 d . . . . .
C38 C 0.4842(3) 0.38720(12) 0.6466(3) 0.0442(11) Uani 1 1 d . . . . .
H38A H 0.542289 0.394766 0.672835 0.053 Uiso 1 1 calc R U . . .
C39 C 0.4640(4) 0.37232(13) 0.5784(3) 0.0524(13) Uani 1 1 d . . . . .
H39A H 0.508082 0.368695 0.558586 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3782(4) 0.36240(15) 0.5376(3) 0.0565(13) Uani 1 1 d . . . . .
H40A H 0.363363 0.351925 0.489969 0.068 Uiso 1 1 calc R U . . .
C41 C 0.3155(3) 0.36815(14) 0.5678(4) 0.0573(15) Uani 1 1 d . . . . .
H41A H 0.256862 0.362025 0.539848 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3354(3) 0.38243(13) 0.6370(3) 0.0494(13) Uani 1 1 d . . . . .
C43 C 0.2627(3) 0.38914(14) 0.6650(4) 0.0535(14) Uani 1 1 d . . . . .
C44 C 0.2022(3) 0.41761(16) 0.6322(4) 0.0630(16) Uani 1 1 d . . . . .
H44A H 0.209336 0.432989 0.594906 0.076 Uiso 1 1 calc R U . . .
C45 C 0.1323(4) 0.42373(18) 0.6532(4) 0.074(2) Uani 1 1 d . . . . .
H45A H 0.093007 0.443961 0.631811 0.089 Uiso 1 1 calc R U . . .
C46 C 0.1190(4) 0.4008(2) 0.7048(5) 0.084(2) Uani 1 1 d . . . . .
H46A H 0.070097 0.404873 0.718450 0.101 Uiso 1 1 calc R U . . .
C47 C 0.1765(3) 0.37183(17) 0.7370(5) 0.073(2) Uani 1 1 d . . . . .
H47A H 0.166153 0.355651 0.771843 0.088 Uiso 1 1 calc R U . . .
C48 C 0.2501(3) 0.36599(14) 0.7187(4) 0.0583(16) Uani 1 1 d . . . . .
C49 C 0.3126(3) 0.33459(14) 0.7536(4) 0.0571(15) Uani 1 1 d . . . . .
C50 C 0.3983(3) 0.34252(13) 0.7914(3) 0.0495(12) Uani 1 1 d . . . . .
C51 C 0.4554(3) 0.31175(15) 0.8180(4) 0.0563(14) Uani 1 1 d . . . . .
C52 C 0.4261(4) 0.27417(15) 0.8102(4) 0.0676(18) Uani 1 1 d . . . . .
H52A H 0.465185 0.253694 0.830358 0.081 Uiso 1 1 calc R U . . .
C53 C 0.3388(4) 0.26713(15) 0.7724(5) 0.074(2) Uani 1 1 d . . . . .
C54 C 0.2804(3) 0.29664(15) 0.7436(4) 0.0697(19) Uani 1 1 d . . . . .
H54A H 0.220671 0.291560 0.717876 0.084 Uiso 1 1 calc R U . . .
C55 C 0.6004(4) 0.29057(17) 0.8818(4) 0.0716(18) Uani 1 1 d . . . . .
H55A H 0.658797 0.301073 0.905338 0.107 Uiso 1 1 calc R U . . .
H55B H 0.583883 0.276321 0.917786 0.107 Uiso 1 1 calc R U . . .
H55C H 0.599573 0.273384 0.842158 0.107 Uiso 1 1 calc R U . . .
C56 C 0.2293(5) 0.2195(2) 0.7405(7) 0.115(4) Uani 1 1 d . . . . .
H56A H 0.223119 0.191740 0.742301 0.172 Uiso 1 1 calc R U . . .
H56B H 0.198321 0.231838 0.768843 0.172 Uiso 1 1 calc R U . . .
H56C H 0.204779 0.228221 0.689723 0.172 Uiso 1 1 calc R U . . .
C57 C 0.7434(4) 0.34429(17) 0.7255(5) 0.081(2) Uani 1 1 d . . . . .
H57A H 0.747908 0.372218 0.724859 0.122 Uiso 1 1 calc R U . . .
H57B H 0.775999 0.334789 0.774719 0.122 Uiso 1 1 calc R U . . .
H57C H 0.767433 0.333242 0.690956 0.122 Uiso 1 1 calc R U . . .
C58 C 0.3774(4) 0.26715(17) 0.6022(5) 0.078(2) Uani 1 1 d . . . . .
H58A H 0.319463 0.255813 0.581188 0.117 Uiso 1 1 calc R U . . .
H58B H 0.378607 0.285377 0.640479 0.117 Uiso 1 1 calc R U . . .
H58C H 0.391385 0.280459 0.563958 0.117 Uiso 1 1 calc R U . . .
C59 C 0.6369(3) 0.29602(15) 0.7030(4) 0.0637(17) Uani 1 1 d . . . . .
C60 C 0.5497(3) 0.28693(14) 0.6712(4) 0.0579(15) Uani 1 1 d . . . . .
H60A H 0.507827 0.306718 0.654176 0.069 Uiso 1 1 calc R U . . .
C61 C 0.5236(3) 0.24952(14) 0.6643(3) 0.0501(13) Uani 1 1 d . . . . .
C62 C 0.5846(3) 0.21948(13) 0.6898(3) 0.0459(12) Uani 1 1 d . . . . .
C63 C 0.6713(3) 0.22909(13) 0.7246(3) 0.0503(13) Uani 1 1 d . . . . .
C64 C 0.6985(3) 0.26744(14) 0.7302(4) 0.0564(15) Uani 1 1 d . . . . .
H64A H 0.758178 0.273717 0.752333 0.068 Uiso 1 1 calc R U . . .
C65 C 0.7364(3) 0.19900(13) 0.7551(3) 0.0501(13) Uani 1 1 d . . . . .
C66 C 0.8079(3) 0.19525(15) 0.7341(4) 0.0594(15) Uani 1 1 d . . . . .
H66A H 0.813950 0.211943 0.698101 0.071 Uiso 1 1 calc R U . . .
C67 C 0.8698(3) 0.16792(17) 0.7645(5) 0.072(2) Uani 1 1 d . . . . .
H67A H 0.917581 0.165611 0.748696 0.087 Uiso 1 1 calc R U . . .
C68 C 0.8632(3) 0.14359(17) 0.8180(4) 0.0621(16) Uani 1 1 d . . . . .
H68A H 0.906465 0.124797 0.839277 0.075 Uiso 1 1 calc R U . . .
C69 C 0.7921(3) 0.14710(15) 0.8402(3) 0.0534(13) Uani 1 1 d . . . . .
H69A H 0.786233 0.130015 0.875795 0.064 Uiso 1 1 calc R U . . .
C70 C 0.7300(3) 0.17516(13) 0.8110(3) 0.0479(12) Uani 1 1 d . . . . .
C71 C 0.6609(3) 0.18006(13) 0.8437(3) 0.0474(12) Uani 1 1 d . . . . .
C72 C 0.6880(3) 0.19295(14) 0.9160(3) 0.0527(13) Uani 1 1 d . . . . .
H72A H 0.747188 0.199538 0.940534 0.063 Uiso 1 1 calc R U . . .
C73 C 0.6304(4) 0.19636(15) 0.9527(4) 0.0580(14) Uani 1 1 d . . . . .
H73A H 0.649705 0.204587 1.002111 0.070 Uiso 1 1 calc R U . . .
C74 C 0.5430(4) 0.18727(15) 0.9146(4) 0.0564(14) Uani 1 1 d . . . . .
H74A H 0.502220 0.189723 0.938219 0.068 Uiso 1 1 calc R U . . .
C75 C 0.5162(3) 0.17499(13) 0.8442(3) 0.0472(12) Uani 1 1 d . . . . .
H75A H 0.456751 0.168864 0.819945 0.057 Uiso 1 1 calc R U . . .
C76 C 0.5734(3) 0.17102(12) 0.8060(3) 0.0426(11) Uani 1 1 d . . . . .
C77 C 0.5451(2) 0.15607(12) 0.7304(3) 0.0385(10) Uani 1 1 d . . . . .
C78 C 0.5572(3) 0.17858(13) 0.6763(3) 0.0441(11) Uani 1 1 d . . . . .
C79 C 0.5381(3) 0.16339(13) 0.6073(3) 0.0468(12) Uani 1 1 d . . . . .
C80 C 0.5115(3) 0.12522(13) 0.5914(3) 0.0432(11) Uani 1 1 d . . . . .
H80A H 0.502138 0.114539 0.544679 0.052 Uiso 1 1 calc R U . . .
C81 C 0.4992(2) 0.10362(12) 0.6463(3) 0.0396(11) Uani 1 1 d . . . . .
C82 C 0.5116(2) 0.11900(12) 0.7150(3) 0.0396(11) Uani 1 1 d . . . . .
C83 C 0.5260(9) 0.1728(3) 0.4841(5) 0.135(4) Uani 1 1 d . . . . .
H83A H 0.535450 0.192482 0.452117 0.203 Uiso 1 1 calc R U . . .
H83B H 0.562529 0.150588 0.485227 0.203 Uiso 1 1 calc R U . . .
H83C H 0.464925 0.165132 0.465381 0.203 Uiso 1 1 calc R U . . .
C84 C 0.4912(3) 0.04531(14) 0.5818(3) 0.0482(12) Uani 1 1 d . . . . .
H84A H 0.469574 0.019117 0.580246 0.072 Uiso 1 1 calc R U . . .
H84B H 0.462523 0.057577 0.534324 0.072 Uiso 1 1 calc R U . . .
H84C H 0.553985 0.044739 0.593025 0.072 Uiso 1 1 calc R U . . .
C85 C 0.4808(2) 0.09791(12) 0.7672(3) 0.0374(10) Uani 1 1 d . . . . .
C86 C 0.5378(3) 0.08287(12) 0.8327(3) 0.0400(10) Uani 1 1 d . . . . .
C87 C 0.5086(3) 0.06724(14) 0.8848(3) 0.0459(11) Uani 1 1 d . . . . .
H87A H 0.548403 0.057332 0.929312 0.055 Uiso 1 1 calc R U . . .
C88 C 0.4202(3) 0.06643(14) 0.8705(3) 0.0480(12) Uani 1 1 d . . . . .
C89 C 0.3600(3) 0.08067(13) 0.8055(3) 0.0432(11) Uani 1 1 d . . . . .
C90 C 0.3907(2) 0.09579(12) 0.7533(3) 0.0361(10) Uani 1 1 d . . . . .
C91 C 0.6844(3) 0.06657(15) 0.9047(4) 0.0552(14) Uani 1 1 d . . . . .
H91A H 0.743266 0.070131 0.904808 0.083 Uiso 1 1 calc R U . . .
H91B H 0.680326 0.077865 0.949036 0.083 Uiso 1 1 calc R U . . .
H91C H 0.671327 0.039198 0.903331 0.083 Uiso 1 1 calc R U . . .
C92 C 0.4376(6) 0.0502(3) 0.9914(5) 0.112(3) Uani 1 1 d . . . . .
H92A H 0.405060 0.038927 1.019481 0.169 Uiso 1 1 calc R U . . .
H92B H 0.488796 0.034465 0.997394 0.169 Uiso 1 1 calc R U . . .
H92C H 0.455829 0.076105 1.009064 0.169 Uiso 1 1 calc R U . . .
C93 C 0.3257(2) 0.11000(13) 0.6822(3) 0.0413(11) Uani 1 1 d . . . . .
C94 C 0.3257(3) 0.14817(14) 0.6629(3) 0.0512(13) Uani 1 1 d . . . . .
H94A H 0.367142 0.165104 0.694700 0.061 Uiso 1 1 calc R U . . .
C95 C 0.2661(3) 0.16213(16) 0.5977(4) 0.0593(15) Uani 1 1 d . . . . .
H95A H 0.266755 0.188393 0.585609 0.071 Uiso 1 1 calc R U . . .
C96 C 0.2060(3) 0.13761(16) 0.5506(4) 0.0606(15) Uani 1 1 d . . . . .
H96A H 0.165233 0.146806 0.505827 0.073 Uiso 1 1 calc R U . . .
C97 C 0.2061(3) 0.09994(15) 0.5694(3) 0.0537(13) Uani 1 1 d . . . . .
H97A H 0.165091 0.083076 0.536990 0.064 Uiso 1 1 calc R U . . .
C98 C 0.2655(3) 0.08539(13) 0.6356(3) 0.0448(12) Uani 1 1 d . . . . .
C99 C 0.2585(2) 0.04390(13) 0.6497(3) 0.0397(10) Uani 1 1 d . . . . .
C100 C 0.2740(3) 0.01656(14) 0.6032(3) 0.0463(11) Uani 1 1 d . . . . .
H10B H 0.294295 0.024725 0.566091 0.056 Uiso 1 1 calc R U . . .
C101 C 0.2603(3) -0.02161(15) 0.6105(3) 0.0513(13) Uani 1 1 d . . . . .
H10C H 0.273141 -0.039644 0.579656 0.062 Uiso 1 1 calc R U . . .
C102 C 0.2277(3) -0.03406(15) 0.6627(3) 0.0517(13) Uani 1 1 d . . . . .
H10D H 0.216941 -0.060449 0.667140 0.062 Uiso 1 1 calc R U . . .
C103 C 0.2112(2) -0.00735(13) 0.7081(3) 0.0451(12) Uani 1 1 d . . . . .
H10E H 0.189063 -0.015841 0.743944 0.054 Uiso 1 1 calc R U . . .
C104 C 0.2259(2) 0.03124(13) 0.7030(3) 0.0415(11) Uani 1 1 d . . . . .
C105 C 0.2036(3) 0.05953(13) 0.7501(3) 0.0442(11) Uani 1 1 d . . . . .
C106 C 0.1172(3) 0.06196(14) 0.7456(3) 0.0443(11) Uani 1 1 d . . . . .
H10F H 0.074282 0.045744 0.713400 0.053 Uiso 1 1 calc R U . . .
C107 C 0.0952(3) 0.08843(13) 0.7888(3) 0.0474(12) Uani 1 1 d . . . . .
C108 C 0.1569(3) 0.11212(15) 0.8347(3) 0.0528(13) Uani 1 1 d . . . . .
H10G H 0.140987 0.130181 0.863762 0.063 Uiso 1 1 calc R U . . .
C109 C 0.2420(3) 0.10996(14) 0.8389(3) 0.0529(13) Uani 1 1 d . . . . .
C110 C 0.2662(3) 0.08304(14) 0.7966(3) 0.0454(12) Uani 1 1 d . . . . .
C111 C 0.2841(4) 0.1611(2) 0.9245(5) 0.085(2) Uani 1 1 d . . . . .
H11B H 0.335409 0.176173 0.952177 0.128 Uiso 1 1 calc R U . . .
H11C H 0.239168 0.178132 0.892719 0.128 Uiso 1 1 calc R U . . .
H11D H 0.261961 0.148103 0.958446 0.128 Uiso 1 1 calc R U . . .
C112 C -0.0537(3) 0.07228(15) 0.7351(4) 0.0577(15) Uani 1 1 d . . . . .
H11E H -0.109242 0.077484 0.740610 0.087 Uiso 1 1 calc R U . . .
H11F H -0.056572 0.080439 0.686561 0.087 Uiso 1 1 calc R U . . .
H11G H -0.041332 0.044821 0.740904 0.087 Uiso 1 1 calc R U . . .
C113 C 0.9337(6) 0.4092(2) 0.8340(5) 0.100(3) Uani 1 1 d D . . . .
H11H H 0.886619 0.402742 0.851985 0.120 Uiso 1 1 calc R U . . .
H11I H 0.911207 0.428715 0.795251 0.120 Uiso 1 1 calc R U . . .
Cl1 Cl 1.02169(17) 0.42870(6) 0.90650(16) 0.1113(8) Uani 1 1 d D . . . .
Cl2 Cl 0.96047(16) 0.36973(8) 0.79777(18) 0.1251(10) Uani 1 1 d D . . . .
C114 C 0.6408(10) 0.2669(4) 0.5300(10) 0.131(9) Uani 0.5 1 d D . P . .
H11J H 0.622929 0.263167 0.572551 0.158 Uiso 0.5 1 calc R U P . .
H11K H 0.638250 0.241832 0.505906 0.158 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.5704(6) 0.2989(2) 0.4689(5) 0.185(3) Uani 0.5 1 d D . P . .
Cl4 Cl 0.7454(4) 0.28456(16) 0.5588(3) 0.133(2) Uani 0.5 1 d D . P . .
C115 C 0.281(2) 0.3061(6) 0.9294(13) 0.188(15) Uani 0.5 1 d . . P . .
H11L H 0.295219 0.323540 0.895418 0.226 Uiso 0.5 1 calc R U P . .
H11M H 0.234950 0.288078 0.902012 0.226 Uiso 0.5 1 calc R U P . .
Cl5 Cl 0.2626(6) 0.3262(3) 0.9868(8) 0.278(7) Uani 0.5 1 d . . P . .
Cl6 Cl 0.3992(16) 0.2765(4) 1.0071(10) 0.381(13) Uani 0.5 1 d . . P . .


_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 C3 1.368(5) . ?
O1 C1 1.430(7) . ?
O2 C5 1.374(6) . ?
O2 C2 1.425(6) . ?
O3 C23 1.363(6) . ?
O3 C27 1.430(6) . ?
O4 C25 1.372(5) . ?
O4 C28 1.438(6) . ?
O5 C30 1.368(5) . ?
O5 C35 1.406(6) . ?
O6 C32 1.391(6) . ?
O6 C36 1.413(8) . ?
O7 C51 1.358(6) . ?
O7 C55 1.436(6) . ?
O8 C56 1.364(9) . ?
O8 C53 1.383(7) . ?
O9 C59 1.356(6) . ?
O9 C57 1.399(7) . ?
O10 C61 1.362(6) . ?
O10 C58 1.431(6) . ?
O11 C79 1.390(6) . ?
O11 C83 1.395(9) . ?
O12 C81 1.370(5) . ?
O12 C84 1.413(6) . ?
O13 C109 1.366(6) . ?
O13 C111 1.430(7) . ?
O14 C107 1.361(5) . ?
O14 C112 1.430(7) . ?
O15 C86 1.367(5) . ?
O15 C91 1.427(6) . ?
O16 C92 1.364(10) . ?
O16 C88 1.379(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.391(6) . ?
C3 C4 1.398(6) . ?
C4 C5 1.378(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.402(6) . ?
C6 C7 1.387(6) . ?
C6 C22 1.491(5) . ?
C7 C8 1.408(5) . ?
C7 C9 1.489(6) . ?
C8 H8A 0.9500 . ?
C9 C14 1.385(7) . ?
C9 C10 1.409(6) . ?
C10 C11 1.377(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.405(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.502(7) . ?
C15 C16 1.406(7) . ?
C15 C20 1.407(6) . ?
C16 C17 1.386(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.397(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.390(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.500(6) . ?
C21 C22 1.401(6) . ?
C21 C26 1.403(5) . ?
C22 C23 1.401(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.387(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.405(6) . ?
C26 C29 1.500(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.367(7) . ?
C29 C34 1.412(6) . ?
C30 C31 1.395(7) . ?
C31 C32 1.384(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.398(7) . ?
C33 C34 1.394(7) . ?
C33 C50 1.501(7) . ?
C34 C37 1.493(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.406(7) . ?
C37 C42 1.411(7) . ?
C38 C39 1.361(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.398(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.384(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.372(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.509(7) . ?
C43 C44 1.394(7) . ?
C43 C48 1.403(9) . ?
C44 C45 1.377(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.371(11) . ?
C45 H45A 0.9500 . ?
C46 C47 1.376(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.403(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.494(7) . ?
C49 C50 1.370(7) . ?
C49 C54 1.417(7) . ?
C50 C51 1.403(7) . ?
C51 C52 1.390(7) . ?
C52 C53 1.387(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(8) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.386(8) . ?
C59 C64 1.389(7) . ?
C60 C61 1.369(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.416(6) . ?
C62 C63 1.390(7) . ?
C62 C78 1.495(6) . ?
C63 C64 1.406(7) . ?
C63 C65 1.469(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.392(7) . ?
C65 C70 1.413(8) . ?
C66 C67 1.370(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.387(9) . ?
C67 H67A 0.9500 . ?
C68 C69 1.400(7) . ?
C68 H68A 0.9500 . ?
C69 C70 1.386(7) . ?
C69 H69A 0.9500 . ?
C70 C71 1.506(7) . ?
C71 C72 1.401(8) . ?
C71 C76 1.404(6) . ?
C72 C73 1.391(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.403(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.360(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.410(7) . ?
C75 H75A 0.9500 . ?
C76 C77 1.481(7) . ?
C77 C78 1.392(7) . ?
C77 C82 1.400(6) . ?
C78 C79 1.382(8) . ?
C79 C80 1.406(7) . ?
C80 C81 1.391(7) . ?
C80 H80A 0.9500 . ?
C81 C82 1.397(7) . ?
C82 C85 1.492(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.395(7) . ?
C85 C90 1.417(5) . ?
C86 C87 1.392(7) . ?
C87 C88 1.386(6) . ?
C87 H87A 0.9500 . ?
C88 C89 1.397(8) . ?
C89 C90 1.402(7) . ?
C89 C110 1.497(5) . ?
C90 C93 1.505(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.383(7) . ?
C93 C94 1.388(7) . ?
C94 C95 1.392(8) . ?
C94 H94A 0.9500 . ?
C95 C96 1.385(8) . ?
C95 H95A 0.9500 . ?
C96 C97 1.369(8) . ?
C96 H96A 0.9500 . ?
C97 C98 1.412(8) . ?
C97 H97A 0.9500 . ?
C98 C99 1.490(6) . ?
C99 C100 1.407(7) . ?
C99 C104 1.411(7) . ?
C100 C101 1.370(7) . ?
C100 H10B 0.9500 . ?
C101 C102 1.388(8) . ?
C101 H10C 0.9500 . ?
C102 C103 1.386(7) . ?
C102 H10D 0.9500 . ?
C103 C104 1.381(7) . ?
C103 H10E 0.9500 . ?
C104 C105 1.489(7) . ?
C105 C110 1.379(7) . ?
C105 C106 1.400(6) . ?
C106 C107 1.391(7) . ?
C106 H10F 0.9500 . ?
C107 C108 1.369(7) . ?
C108 C109 1.381(6) . ?
C108 H10G 0.9500 . ?
C109 C110 1.407(7) . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 Cl2 1.683(9) . ?
C113 Cl1 1.766(9) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 Cl4 1.729(15) . ?
C114 Cl3 1.744(16) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 Cl5 1.45(3) . ?
C115 Cl6 2.25(4) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C1 117.0(4) . . ?
C5 O2 C2 117.5(3) . . ?
C23 O3 C27 117.5(3) . . ?
C25 O4 C28 117.1(4) . . ?
C30 O5 C35 118.0(4) . . ?
C32 O6 C36 117.2(4) . . ?
C51 O7 C55 117.4(4) . . ?
C56 O8 C53 119.4(5) . . ?
C59 O9 C57 118.2(4) . . ?
C61 O10 C58 115.6(4) . . ?
C79 O11 C83 117.4(5) . . ?
C81 O12 C84 117.6(4) . . ?
C109 O13 C111 116.8(4) . . ?
C107 O14 C112 116.3(4) . . ?
C86 O15 C91 117.9(4) . . ?
C92 O16 C88 118.4(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C8 123.7(4) . . ?
O1 C3 C4 115.2(4) . . ?
C8 C3 C4 121.1(4) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
O2 C5 C4 123.0(4) . . ?
O2 C5 C6 114.6(4) . . ?
C4 C5 C6 122.4(4) . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 C22 121.8(4) . . ?
C5 C6 C22 120.1(4) . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 C9 120.7(3) . . ?
C8 C7 C9 118.1(4) . . ?
C3 C8 C7 118.8(4) . . ?
C3 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C14 C9 C10 118.7(4) . . ?
C14 C9 C7 121.1(4) . . ?
C10 C9 C7 119.9(4) . . ?
C11 C10 C9 121.6(5) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C9 C14 C13 118.8(4) . . ?
C9 C14 C15 122.2(4) . . ?
C13 C14 C15 118.6(4) . . ?
C16 C15 C20 118.9(4) . . ?
C16 C15 C14 115.8(4) . . ?
C20 C15 C14 125.3(4) . . ?
C17 C16 C15 122.3(5) . . ?
C17 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C16 C17 C18 117.7(5) . . ?
C16 C17 H17A 121.2 . . ?
C18 C17 H17A 121.2 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 121.5(5) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C19 C20 C15 118.8(4) . . ?
C19 C20 C21 121.0(4) . . ?
C15 C20 C21 120.1(4) . . ?
C22 C21 C26 120.7(4) . . ?
C22 C21 C20 118.9(3) . . ?
C26 C21 C20 120.4(4) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 C6 119.0(4) . . ?
C21 C22 C6 122.1(4) . . ?
O3 C23 C24 122.9(4) . . ?
O3 C23 C22 115.8(4) . . ?
C24 C23 C22 121.4(4) . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
O4 C25 C24 122.8(4) . . ?
O4 C25 C26 115.5(4) . . ?
C24 C25 C26 121.7(4) . . ?
C21 C26 C25 118.2(4) . . ?
C21 C26 C29 120.3(4) . . ?
C25 C26 C29 121.5(3) . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 C26 119.8(4) . . ?
C34 C29 C26 121.2(4) . . ?
C29 C30 O5 115.9(4) . . ?
C29 C30 C31 121.9(4) . . ?
O5 C30 C31 122.2(4) . . ?
C32 C31 C30 118.5(5) . . ?
C32 C31 H31A 120.7 . . ?
C30 C31 H31A 120.7 . . ?
C31 C32 O6 122.7(5) . . ?
C31 C32 C33 121.4(5) . . ?
O6 C32 C33 115.8(4) . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 C50 123.0(5) . . ?
C32 C33 C50 118.3(4) . . ?
C33 C34 C29 120.4(5) . . ?
C33 C34 C37 118.6(4) . . ?
C29 C34 C37 121.0(4) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.2(5) . . ?
C38 C37 C34 121.5(4) . . ?
C42 C37 C34 121.4(4) . . ?
C39 C38 C37 122.3(5) . . ?
C39 C38 H38A 118.8 . . ?
C37 C38 H38A 118.8 . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40A 120.6 . . ?
C39 C40 H40A 120.6 . . ?
C42 C41 C40 121.9(5) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 C43 118.6(4) . . ?
C37 C42 C43 121.4(5) . . ?
C44 C43 C48 118.9(5) . . ?
C44 C43 C42 118.4(6) . . ?
C48 C43 C42 122.5(4) . . ?
C45 C44 C43 120.9(7) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C46 C45 C44 120.3(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 120.2(6) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C46 C47 C48 120.6(7) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C43 C48 C47 119.1(5) . . ?
C43 C48 C49 120.3(4) . . ?
C47 C48 C49 120.6(6) . . ?
C50 C49 C54 121.9(5) . . ?
C50 C49 C48 120.6(4) . . ?
C54 C49 C48 117.5(5) . . ?
C49 C50 C51 118.2(4) . . ?
C49 C50 C33 121.7(4) . . ?
C51 C50 C33 120.1(4) . . ?
O7 C51 C52 122.8(5) . . ?
O7 C51 C50 115.7(4) . . ?
C52 C51 C50 121.6(5) . . ?
C53 C52 C51 118.7(5) . . ?
C53 C52 H52A 120.6 . . ?
C51 C52 H52A 120.6 . . ?
O8 C53 C54 123.6(5) . . ?
O8 C53 C52 114.8(5) . . ?
C54 C53 C52 121.6(5) . . ?
C53 C54 C49 118.0(5) . . ?
C53 C54 H54A 121.0 . . ?
C49 C54 H54A 121.0 . . ?
O7 C55 H55A 109.5 . . ?
O7 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O7 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O10 C58 H58A 109.5 . . ?
O10 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O10 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 C59 C60 115.7(5) . . ?
O9 C59 C64 123.8(5) . . ?
C60 C59 C64 120.5(5) . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60A 119.9 . . ?
C59 C60 H60A 119.9 . . ?
O10 C61 C60 124.6(4) . . ?
O10 C61 C62 114.3(4) . . ?
C60 C61 C62 121.1(4) . . ?
C63 C62 C61 118.1(4) . . ?
C63 C62 C78 120.8(4) . . ?
C61 C62 C78 121.0(4) . . ?
C62 C63 C64 120.9(4) . . ?
C62 C63 C65 120.1(4) . . ?
C64 C63 C65 119.0(4) . . ?
C59 C64 C63 119.2(5) . . ?
C59 C64 H64A 120.4 . . ?
C63 C64 H64A 120.4 . . ?
C66 C65 C70 119.0(5) . . ?
C66 C65 C63 121.5(5) . . ?
C70 C65 C63 119.4(4) . . ?
C67 C66 C65 121.2(6) . . ?
C67 C66 H66A 119.4 . . ?
C65 C66 H66A 119.4 . . ?
C66 C67 C68 120.5(5) . . ?
C66 C67 H67A 119.7 . . ?
C68 C67 H67A 119.7 . . ?
C67 C68 C69 119.1(5) . . ?
C67 C68 H68A 120.4 . . ?
C69 C68 H68A 120.4 . . ?
C70 C69 C68 120.9(5) . . ?
C70 C69 H69A 119.6 . . ?
C68 C69 H69A 119.6 . . ?
C69 C70 C65 119.2(4) . . ?
C69 C70 C71 117.8(5) . . ?
C65 C70 C71 122.9(4) . . ?
C72 C71 C76 120.0(5) . . ?
C72 C71 C70 117.0(4) . . ?
C76 C71 C70 123.0(5) . . ?
C73 C72 C71 121.7(5) . . ?
C73 C72 H72A 119.2 . . ?
C71 C72 H72A 119.2 . . ?
C72 C73 C74 118.0(6) . . ?
C72 C73 H73A 121.0 . . ?
C74 C73 H73A 121.0 . . ?
C75 C74 C73 120.6(5) . . ?
C75 C74 H74A 119.7 . . ?
C73 C74 H74A 119.7 . . ?
C74 C75 C76 122.5(5) . . ?
C74 C75 H75A 118.8 . . ?
C76 C75 H75A 118.8 . . ?
C71 C76 C75 117.3(5) . . ?
C71 C76 C77 120.1(4) . . ?
C75 C76 C77 122.6(4) . . ?
C78 C77 C82 120.9(5) . . ?
C78 C77 C76 118.9(4) . . ?
C82 C77 C76 120.0(4) . . ?
C79 C78 C77 119.1(4) . . ?
C79 C78 C62 119.2(5) . . ?
C77 C78 C62 121.6(5) . . ?
C78 C79 O11 116.9(4) . . ?
C78 C79 C80 121.7(5) . . ?
O11 C79 C80 121.4(5) . . ?
C81 C80 C79 117.7(5) . . ?
C81 C80 H80A 121.1 . . ?
C79 C80 H80A 121.1 . . ?
O12 C81 C80 122.2(5) . . ?
O12 C81 C82 115.8(4) . . ?
C80 C81 C82 121.9(4) . . ?
C81 C82 C77 118.3(4) . . ?
C81 C82 C85 120.3(4) . . ?
C77 C82 C85 121.1(4) . . ?
O11 C83 H83A 109.5 . . ?
O11 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O11 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O12 C84 H84A 109.5 . . ?
O12 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O12 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 118.2(4) . . ?
C86 C85 C82 122.4(4) . . ?
C90 C85 C82 119.2(4) . . ?
O15 C86 C87 122.6(4) . . ?
O15 C86 C85 115.5(4) . . ?
C87 C86 C85 121.9(4) . . ?
C88 C87 C86 118.6(5) . . ?
C88 C87 H87A 120.7 . . ?
C86 C87 H87A 120.7 . . ?
O16 C88 C87 122.1(5) . . ?
O16 C88 C89 115.8(4) . . ?
C87 C88 C89 122.1(5) . . ?
C88 C89 C90 118.5(4) . . ?
C88 C89 C110 119.6(4) . . ?
C90 C89 C110 121.7(4) . . ?
C89 C90 C85 120.8(4) . . ?
C89 C90 C93 118.5(3) . . ?
C85 C90 C93 120.7(4) . . ?
O15 C91 H91A 109.5 . . ?
O15 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O15 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O16 C92 H92A 109.5 . . ?
O16 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O16 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 119.2(5) . . ?
C98 C93 C90 120.7(4) . . ?
C94 C93 C90 120.1(4) . . ?
C93 C94 C95 121.3(5) . . ?
C93 C94 H94A 119.3 . . ?
C95 C94 H94A 119.3 . . ?
C96 C95 C94 119.8(5) . . ?
C96 C95 H95A 120.1 . . ?
C94 C95 H95A 120.1 . . ?
C97 C96 C95 119.0(5) . . ?
C97 C96 H96A 120.5 . . ?
C95 C96 H96A 120.5 . . ?
C96 C97 C98 121.9(5) . . ?
C96 C97 H97A 119.0 . . ?
C98 C97 H97A 119.0 . . ?
C93 C98 C97 118.7(4) . . ?
C93 C98 C99 124.7(5) . . ?
C97 C98 C99 116.6(4) . . ?
C100 C99 C104 118.4(4) . . ?
C100 C99 C98 119.9(4) . . ?
C104 C99 C98 121.3(4) . . ?
C101 C100 C99 121.3(5) . . ?
C101 C100 H10B 119.4 . . ?
C99 C100 H10B 119.4 . . ?
C100 C101 C102 120.3(5) . . ?
C100 C101 H10C 119.8 . . ?
C102 C101 H10C 119.8 . . ?
C103 C102 C101 118.9(5) . . ?
C103 C102 H10D 120.6 . . ?
C101 C102 H10D 120.6 . . ?
C104 C103 C102 122.1(5) . . ?
C104 C103 H10E 118.9 . . ?
C102 C103 H10E 118.9 . . ?
C103 C104 C99 119.0(4) . . ?
C103 C104 C105 121.0(4) . . ?
C99 C104 C105 119.9(4) . . ?
C110 C105 C106 120.8(4) . . ?
C110 C105 C104 120.8(4) . . ?
C106 C105 C104 118.4(4) . . ?
C107 C106 C105 119.1(4) . . ?
C107 C106 H10F 120.4 . . ?
C105 C106 H10F 120.4 . . ?
O14 C107 C108 115.4(4) . . ?
O14 C107 C106 124.1(4) . . ?
C108 C107 C106 120.5(4) . . ?
C107 C108 C109 120.5(5) . . ?
C107 C108 H10G 119.8 . . ?
C109 C108 H10G 119.8 . . ?
O13 C109 C108 124.3(5) . . ?
O13 C109 C110 115.5(4) . . ?
C108 C109 C110 120.1(5) . . ?
C105 C110 C109 119.0(4) . . ?
C105 C110 C89 122.9(4) . . ?
C109 C110 C89 118.1(4) . . ?
O13 C111 H11B 109.5 . . ?
O13 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O13 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
O14 C112 H11E 109.5 . . ?
O14 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O14 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
Cl2 C113 Cl1 113.1(5) . . ?
Cl2 C113 H11H 109.0 . . ?
Cl1 C113 H11H 109.0 . . ?
Cl2 C113 H11I 109.0 . . ?
Cl1 C113 H11I 109.0 . . ?
H11H C113 H11I 107.8 . . ?
Cl4 C114 Cl3 109.7(8) . . ?
Cl4 C114 H11J 109.7 . . ?
Cl3 C114 H11J 109.7 . . ?
Cl4 C114 H11K 109.7 . . ?
Cl3 C114 H11K 109.7 . . ?
H11J C114 H11K 108.2 . . ?
Cl5 C115 Cl6 94.1(14) . . ?
Cl5 C115 H11L 112.9 . . ?
Cl6 C115 H11L 112.9 . . ?
Cl5 C115 H11M 112.9 . . ?
Cl6 C115 H11M 112.9 . . ?
H11L C115 H11M 110.3 . . ?

_refine_diff_density_max         2.960
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.131




