# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2223047'
loop_
_audit_author_name
_audit_author_address
'Lingling Li'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H80 O4'
_chemical_formula_sum            'C84 H80 O4'
_chemical_formula_weight         1153.48
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.553(2)
_cell_length_b                   11.731(3)
_cell_length_c                   15.988(6)
_cell_angle_alpha                94.57(2)
_cell_angle_beta                 104.856(10)
_cell_angle_gamma                96.380(13)
_cell_volume                     1531.1(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6089
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.137
_cell_measurement_theta_min      2.876
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.9064.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28547
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.467
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3995
_reflns_number_total             5609
_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 V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.246
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.056
_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)+(0.0822P)²+0.2676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C42A)
\\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C42B) \\sim Ueq,
Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C31, C31A, C32A, C32B, C33A, C33B, C42A, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C31A)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C31)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C11(H11), C12(H12), C17(H17), C20(H20),
 C23(H23), C26(H26), C27(H27), C29(H29), C30(H30)
5.c Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C42A(H42A,H42B,H42C),
 C42B(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.83796(15) 0.26301(10) 0.41929(7) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.57529(16) 0.35773(11) 0.45503(8) 0.0323(3) Uani 1 1 d . . . . .
C1 C 1.1047(2) 0.23820(16) 0.07620(12) 0.0290(4) Uani 1 1 d . . . . .
H1 H 1.189874 0.199976 0.063901 0.035 Uiso 1 1 calc R U . . .
C2 C 1.0774(2) 0.23549(16) 0.15569(12) 0.0290(4) Uani 1 1 d . . . . .
H2 H 1.145627 0.197570 0.198165 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9469(2) 0.28889(15) 0.17735(11) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.9112(2) 0.28203(15) 0.25770(11) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.979074 0.244881 0.300915 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7786(2) 0.32834(15) 0.27595(11) 0.0243(4) Uani 1 1 d . . . . .
C6 C 0.7389(2) 0.31941(15) 0.35802(11) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.6077(2) 0.36224(15) 0.37498(11) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.5013(2) 0.42025(15) 0.31161(11) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.3695(2) 0.46967(16) 0.32847(11) 0.0279(4) Uani 1 1 d . . . . .
H9 H 0.349100 0.465665 0.383913 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2670(2) 0.52466(15) 0.26663(11) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.1351(2) 0.58023(17) 0.28399(12) 0.0311(4) Uani 1 1 d . . . . .
H11 H 0.114344 0.577706 0.339447 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0393(2) 0.63620(16) 0.22376(12) 0.0298(4) Uani 1 1 d . . . . .
H12 H -0.045123 0.672665 0.238754 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0618(2) 0.64193(15) 0.13766(11) 0.0247(4) Uani 1 1 d . . . . .
C14 C -0.0349(2) 0.70091(15) 0.07445(11) 0.0245(4) Uani 1 1 d . . . . .
C15 C -0.0091(2) 0.70289(15) -0.00935(11) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.1174(2) 0.64517(14) -0.02959(11) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.2080(2) 0.58599(15) 0.03325(11) 0.0242(4) Uani 1 1 d . . . . .
H17 H 0.288471 0.544603 0.018635 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1870(2) 0.58417(14) 0.11654(11) 0.0230(4) Uani 1 1 d . . . . .
C19 C 0.2941(2) 0.52807(14) 0.18249(11) 0.0240(4) Uani 1 1 d . . . . .
C20 C 0.4280(2) 0.48101(15) 0.16726(11) 0.0247(4) Uani 1 1 d . . . . .
H20 H 0.448082 0.484790 0.111719 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5339(2) 0.42879(15) 0.22903(11) 0.0238(4) Uani 1 1 d . . . . .
C22 C 0.6766(2) 0.38411(14) 0.21185(11) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.7161(2) 0.39267(15) 0.13300(11) 0.0248(4) Uani 1 1 d . . . . .
H23 H 0.649548 0.431247 0.090291 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8484(2) 0.34749(14) 0.11370(11) 0.0228(4) Uani 1 1 d . . . . .
C25 C -0.1600(2) 0.76873(15) 0.09718(11) 0.0255(4) Uani 1 1 d . . . . .
C26 C -0.1162(3) 0.87931(19) 0.13688(17) 0.0528(7) Uani 1 1 d . . . . .
H26 H -0.004665 0.912077 0.151694 0.063 Uiso 1 1 calc R U . . .
C27 C -0.2297(3) 0.94486(19) 0.15611(16) 0.0500(6) Uani 1 1 d . . . . .
H27 H -0.193939 1.021451 0.183749 0.060 Uiso 1 1 calc R U . . .
C28 C -0.3930(2) 0.90246(17) 0.13640(13) 0.0341(5) Uani 1 1 d . . . . .
C29 C -0.4363(3) 0.79093(19) 0.09759(17) 0.0497(6) Uani 1 1 d . . . . .
H29 H -0.547686 0.757780 0.083532 0.060 Uiso 1 1 calc R U . . .
C30 C -0.3225(2) 0.72493(17) 0.07820(15) 0.0432(6) Uani 1 1 d . . . . .
H30 H -0.357696 0.647957 0.051277 0.052 Uiso 1 1 calc R U . . .
C31 C -0.5005(14) 0.9845(11) 0.1674(8) 0.050(2) Uani 0.544(6) 1 d . U P A 1
C31A C -0.5378(15) 0.9654(12) 0.1492(7) 0.033(2) Uani 0.456(6) 1 d . U P A 2
C32A C -0.6771(8) 0.9280(6) 0.1349(8) 0.121(4) Uani 0.544(6) 1 d . U P A 1
H32A H -0.748825 0.981340 0.149723 0.182 Uiso 0.544(6) 1 calc R U P A 1
H32B H -0.691056 0.857206 0.162362 0.182 Uiso 0.544(6) 1 calc R U P A 1
H32C H -0.705327 0.909055 0.071507 0.182 Uiso 0.544(6) 1 calc R U P A 1
C32B C -0.6844(7) 0.9518(6) 0.0691(4) 0.0541(17) Uani 0.456(6) 1 d . U P A 2
H32D H -0.725056 0.869649 0.051750 0.081 Uiso 0.456(6) 1 calc R U P A 2
H32E H -0.651169 0.985565 0.021158 0.081 Uiso 0.456(6) 1 calc R U P A 2
H32F H -0.770995 0.991516 0.083096 0.081 Uiso 0.456(6) 1 calc R U P A 2
C33A C -0.4894(6) 1.0973(4) 0.1207(4) 0.0474(13) Uani 0.544(6) 1 d . U P A 1
H33A H -0.532094 1.077545 0.057549 0.071 Uiso 0.544(6) 1 calc R U P A 1
H33B H -0.375127 1.132665 0.134260 0.071 Uiso 0.544(6) 1 calc R U P A 1
H33C H -0.553933 1.151951 0.141134 0.071 Uiso 0.544(6) 1 calc R U P A 1
C33B C -0.4802(8) 1.0907(6) 0.1779(7) 0.072(3) Uani 0.456(6) 1 d . U P A 2
H33D H -0.436651 1.125497 0.133316 0.108 Uiso 0.456(6) 1 calc R U P A 2
H33E H -0.394295 1.099574 0.232831 0.108 Uiso 0.456(6) 1 calc R U P A 2
H33F H -0.571797 1.129357 0.186240 0.108 Uiso 0.456(6) 1 calc R U P A 2
C34 C 0.5233(3) 0.24274(18) 0.47364(13) 0.0390(5) Uani 1 1 d . . . . .
H34A H 0.522337 0.245763 0.535563 0.047 Uiso 1 1 calc R U . . .
H34B H 0.603064 0.191268 0.464504 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3562(3) 0.19289(18) 0.41723(14) 0.0410(5) Uani 1 1 d . . . . .
H35A H 0.355631 0.194033 0.355303 0.049 Uiso 1 1 calc R U . . .
H35B H 0.275672 0.242181 0.428784 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3046(3) 0.0703(2) 0.43277(17) 0.0528(6) Uani 1 1 d . . . . .
H36A H 0.305222 0.069067 0.494691 0.063 Uiso 1 1 calc R U . . .
H36B H 0.384916 0.020902 0.421070 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1343(3) 0.0203(2) 0.37521(19) 0.0671(8) Uani 1 1 d . . . . .
H37A H 0.129792 0.028067 0.314094 0.101 Uiso 1 1 calc R U . . .
H37B H 0.052342 0.062248 0.392170 0.101 Uiso 1 1 calc R U . . .
H37C H 0.111877 -0.061557 0.382575 0.101 Uiso 1 1 calc R U . . .
C38 C 0.9661(2) 0.34029(16) 0.47981(12) 0.0317(4) Uani 1 1 d . . . . .
H38A H 0.919373 0.401881 0.507386 0.038 Uiso 1 1 calc R U . . .
H38B H 1.041593 0.376935 0.448955 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0572(2) 0.27315(17) 0.54823(12) 0.0320(4) Uani 1 1 d . . . . .
H39A H 1.086252 0.203899 0.519267 0.038 Uiso 1 1 calc R U . . .
H39B H 0.984500 0.246585 0.584069 0.038 Uiso 1 1 calc R U . . .
C40 C 1.2118(2) 0.34268(18) 0.60749(13) 0.0371(5) Uani 1 1 d . . . . .
H40A H 1.279495 0.376145 0.571370 0.044 Uiso 1 1 calc R U . . .
H40B H 1.181967 0.407288 0.641307 0.044 Uiso 1 1 calc R U . . .
C41 C 1.3111(3) 0.2708(2) 0.66977(14) 0.0445(5) Uani 1 1 d . . . . .
H41A H 1.343108 0.207737 0.636656 0.067 Uiso 1 1 calc R U . . .
H41B H 1.245427 0.238767 0.706560 0.067 Uiso 1 1 calc R U . . .
H41C H 1.409096 0.319411 0.706493 0.067 Uiso 1 1 calc R U . . .
C42A C -0.4456(8) 1.0191(5) 0.2650(4) 0.080(2) Uani 0.544(6) 1 d . U P A 1
H42A H -0.517806 1.070755 0.281493 0.120 Uiso 0.544(6) 1 calc R U P A 1
H42B H -0.333354 1.058900 0.281156 0.120 Uiso 0.544(6) 1 calc R U P A 1
H42C H -0.450086 0.949897 0.295300 0.120 Uiso 0.544(6) 1 calc R U P A 1
C42B C -0.6057(8) 0.9078(6) 0.2212(4) 0.067(2) Uani 0.456(6) 1 d . U P A 2
H42D H -0.701394 0.942561 0.228039 0.100 Uiso 0.456(6) 1 calc R U P A 2
H42E H -0.520913 0.920425 0.276717 0.100 Uiso 0.456(6) 1 calc R U P A 2
H42F H -0.636967 0.824727 0.203577 0.100 Uiso 0.456(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.385(2) . ?
O1 C38 1.434(2) . ?
O2 C7 1.381(2) . ?
O2 C34 1.451(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.352(3) . ?
C1 C15 1.444(2) 2_665 ?
C2 H2 0.9500 . ?
C2 C3 1.441(2) . ?
C3 C4 1.401(2) . ?
C3 C24 1.421(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.446(2) . ?
C5 C22 1.419(2) . ?
C6 C7 1.359(2) . ?
C7 C8 1.447(2) . ?
C8 C9 1.398(2) . ?
C8 C21 1.427(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C11 1.439(2) . ?
C10 C19 1.425(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.444(2) . ?
C13 C14 1.412(2) . ?
C13 C18 1.425(2) . ?
C14 C15 1.414(2) . ?
C14 C25 1.500(2) . ?
C15 C16 1.428(2) . ?
C16 C17 1.387(2) . ?
C16 C24 1.455(2) 2_665 ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 C19 1.460(2) . ?
C19 C20 1.393(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 C22 1.459(2) . ?
C22 C23 1.395(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(2) . ?
C25 C26 1.366(3) . ?
C25 C30 1.374(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(3) . ?
C28 C29 1.371(3) . ?
C28 C31 1.540(14) . ?
C28 C31A 1.558(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32A 1.520(11) . ?
C31 C33A 1.577(15) . ?
C31 C42A 1.516(12) . ?
C31A C32B 1.528(11) . ?
C31A C33B 1.494(14) . ?
C31A C42B 1.582(15) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.505(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.515(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.533(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.504(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.511(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C38 112.72(14) . . ?
C7 O2 C34 114.70(14) . . ?
C2 C1 H1 118.8 . . ?
C2 C1 C15 122.34(16) . 2_665 ?
C15 C1 H1 118.8 2_665 . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.41(17) . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 122.32(16) . . ?
C4 C3 C24 119.10(16) . . ?
C24 C3 C2 118.55(15) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.74(16) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 122.04(16) . . ?
C4 C5 C22 119.56(16) . . ?
C22 C5 C6 118.39(15) . . ?
O1 C6 C5 117.68(15) . . ?
C7 C6 O1 120.31(15) . . ?
C7 C6 C5 122.00(16) . . ?
O2 C7 C8 117.18(15) . . ?
C6 C7 O2 121.41(16) . . ?
C6 C7 C8 121.32(15) . . ?
C9 C8 C7 122.71(16) . . ?
C9 C8 C21 118.78(16) . . ?
C21 C8 C7 118.51(15) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.20(16) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 123.00(16) . . ?
C9 C10 C19 119.19(16) . . ?
C19 C10 C11 117.81(16) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.24(16) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.98(16) . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 122.93(15) . . ?
C14 C13 C18 119.43(15) . . ?
C18 C13 C12 117.64(16) . . ?
C13 C14 C15 120.73(15) . . ?
C13 C14 C25 120.26(15) . . ?
C15 C14 C25 118.90(15) . . ?
C14 C15 C1 122.85(15) . 2_665 ?
C14 C15 C16 119.33(16) . . ?
C16 C15 C1 117.82(15) . 2_665 ?
C15 C16 C24 119.79(15) . 2_665 ?
C17 C16 C15 118.55(15) . . ?
C17 C16 C24 121.63(15) . 2_665 ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.30(16) . . ?
C18 C17 H17 118.3 . . ?
C13 C18 C19 120.20(15) . . ?
C17 C18 C13 118.61(16) . . ?
C17 C18 C19 121.15(15) . . ?
C10 C19 C18 120.01(15) . . ?
C20 C19 C10 117.97(16) . . ?
C20 C19 C18 121.97(15) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 C19 123.45(16) . . ?
C21 C20 H20 118.3 . . ?
C8 C21 C22 119.76(16) . . ?
C20 C21 C8 118.29(15) . . ?
C20 C21 C22 121.95(15) . . ?
C5 C22 C21 119.96(15) . . ?
C23 C22 C5 117.97(15) . . ?
C23 C22 C21 122.06(16) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.32(16) . . ?
C24 C23 H23 118.3 . . ?
C3 C24 C16 119.96(15) . 2_665 ?
C23 C24 C3 118.27(15) . . ?
C23 C24 C16 121.72(16) . 2_665 ?
C26 C25 C14 120.66(17) . . ?
C26 C25 C30 116.76(17) . . ?
C30 C25 C14 122.57(17) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C31 115.0(4) . . ?
C27 C28 C31A 128.8(4) . . ?
C29 C28 C27 116.15(18) . . ?
C29 C28 C31 128.7(4) . . ?
C29 C28 C31A 115.0(4) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 121.31(19) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C28 C31 C33A 108.2(8) . . ?
C32A C31 C28 108.0(7) . . ?
C32A C31 C33A 106.1(9) . . ?
C42A C31 C28 112.5(8) . . ?
C42A C31 C32A 113.6(10) . . ?
C42A C31 C33A 108.2(7) . . ?
C28 C31A C42B 107.7(8) . . ?
C32B C31A C28 114.6(7) . . ?
C32B C31A C42B 104.8(8) . . ?
C33B C31A C28 110.1(8) . . ?
C33B C31A C32B 109.5(10) . . ?
C33B C31A C42B 110.0(9) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C32B H32D 109.5 . . ?
C31A C32B H32E 109.5 . . ?
C31A C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C33B H33D 109.5 . . ?
C31A C33B H33E 109.5 . . ?
C31A C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O2 C34 H34A 109.1 . . ?
O2 C34 H34B 109.1 . . ?
O2 C34 C35 112.51(16) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C34 C35 C36 112.92(18) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.6(2) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 109.9 . . ?
O1 C38 H38B 109.9 . . ?
O1 C38 C39 108.86(15) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C38 C39 C40 113.14(17) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C39 112.57(18) . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C42A H42A 109.5 . . ?
C31 C42A H42B 109.5 . . ?
C31 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C31A C42B H42D 109.5 . . ?
C31A C42B H42E 109.5 . . ?
C31A C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 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
O1 C6 C7 O2 4.3(3) . . . . ?
O1 C6 C7 C8 -179.24(15) . . . . ?
O1 C38 C39 C40 170.97(15) . . . . ?
O2 C7 C8 C9 -0.5(3) . . . . ?
O2 C7 C8 C21 178.50(15) . . . . ?
O2 C34 C35 C36 176.89(16) . . . . ?
C1 C2 C3 C4 176.65(17) . . . . ?
C1 C2 C3 C24 -1.4(3) . . . . ?
C1 C15 C16 C17 -178.58(16) 2_665 . . . ?
C1 C15 C16 C24 3.3(2) 2_665 . . 2_665 ?
C2 C3 C4 C5 -176.17(17) . . . . ?
C2 C3 C24 C16 -1.4(2) . . . 2_665 ?
C2 C3 C24 C23 176.03(16) . . . . ?
C3 C4 C5 C6 178.65(16) . . . . ?
C3 C4 C5 C22 -0.1(3) . . . . ?
C4 C3 C24 C16 -179.53(15) . . . 2_665 ?
C4 C3 C24 C23 -2.1(3) . . . . ?
C4 C5 C6 O1 0.2(3) . . . . ?
C4 C5 C6 C7 -178.50(17) . . . . ?
C4 C5 C22 C21 177.60(16) . . . . ?
C4 C5 C22 C23 -1.5(2) . . . . ?
C5 C6 C7 O2 -177.07(15) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C5 C22 C23 C24 1.2(3) . . . . ?
C6 O1 C38 C39 174.89(14) . . . . ?
C6 C5 C22 C21 -1.2(2) . . . . ?
C6 C5 C22 C23 179.78(16) . . . . ?
C6 C7 C8 C9 -177.13(17) . . . . ?
C6 C7 C8 C21 1.9(3) . . . . ?
C7 O2 C34 C35 -69.0(2) . . . . ?
C7 C8 C9 C10 -179.52(17) . . . . ?
C7 C8 C21 C20 177.77(16) . . . . ?
C7 C8 C21 C22 -2.8(2) . . . . ?
C8 C9 C10 C11 -177.30(17) . . . . ?
C8 C9 C10 C19 1.8(3) . . . . ?
C8 C21 C22 C5 2.5(2) . . . . ?
C8 C21 C22 C23 -178.50(16) . . . . ?
C9 C8 C21 C20 -3.2(3) . . . . ?
C9 C8 C21 C22 176.27(16) . . . . ?
C9 C10 C11 C12 178.12(18) . . . . ?
C9 C10 C19 C18 179.35(16) . . . . ?
C9 C10 C19 C20 -3.2(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C19 C20 C21 1.5(3) . . . . ?
C11 C10 C19 C18 -1.5(3) . . . . ?
C11 C10 C19 C20 175.89(17) . . . . ?
C11 C12 C13 C14 -179.14(18) . . . . ?
C11 C12 C13 C18 1.4(3) . . . . ?
C12 C13 C14 C15 -179.31(16) . . . . ?
C12 C13 C14 C25 4.5(3) . . . . ?
C12 C13 C18 C17 178.32(16) . . . . ?
C12 C13 C18 C19 -3.8(2) . . . . ?
C13 C14 C15 C1 179.93(16) . . . 2_665 ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C13 C14 C25 C26 83.7(2) . . . . ?
C13 C14 C25 C30 -97.5(2) . . . . ?
C13 C18 C19 C10 4.0(2) . . . . ?
C13 C18 C19 C20 -173.32(16) . . . . ?
C14 C13 C18 C17 -1.2(2) . . . . ?
C14 C13 C18 C19 176.67(15) . . . . ?
C14 C15 C16 C17 1.8(2) . . . . ?
C14 C15 C16 C24 -176.28(15) . . . 2_665 ?
C14 C25 C26 C27 178.0(2) . . . . ?
C14 C25 C30 C29 -178.0(2) . . . . ?
C15 C1 C2 C3 1.9(3) 2_665 . . . ?
C15 C14 C25 C26 -92.5(2) . . . . ?
C15 C14 C25 C30 86.2(2) . . . . ?
C15 C16 C17 C18 -3.0(3) . . . . ?
C16 C17 C18 C13 2.7(3) . . . . ?
C16 C17 C18 C19 -175.16(16) . . . . ?
C17 C18 C19 C10 -178.25(16) . . . . ?
C17 C18 C19 C20 4.5(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C18 C13 C14 C25 -176.00(16) . . . . ?
C18 C19 C20 C21 178.87(16) . . . . ?
C19 C10 C11 C12 -1.0(3) . . . . ?
C19 C20 C21 C8 1.7(3) . . . . ?
C19 C20 C21 C22 -177.73(16) . . . . ?
C20 C21 C22 C5 -178.10(16) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C8 C9 C10 1.5(3) . . . . ?
C21 C22 C23 C24 -177.82(16) . . . . ?
C22 C5 C6 O1 178.91(15) . . . . ?
C22 C5 C6 C7 0.2(3) . . . . ?
C22 C23 C24 C3 0.6(3) . . . . ?
C22 C23 C24 C16 177.95(16) . . . 2_665 ?
C24 C3 C4 C5 1.9(3) . . . . ?
C24 C16 C17 C18 175.09(16) 2_665 . . . ?
C25 C14 C15 C1 -3.9(3) . . . 2_665 ?
C25 C14 C15 C16 175.72(16) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C26 C27 C28 C31 176.4(6) . . . . ?
C26 C27 C28 C31A -176.8(6) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C27 C28 C31 C32A 176.0(7) . . . . ?
C27 C28 C31 C33A 61.6(7) . . . . ?
C27 C28 C31 C42A -57.8(9) . . . . ?
C27 C28 C31A C32B 131.0(7) . . . . ?
C27 C28 C31A C33B 7.1(11) . . . . ?
C27 C28 C31A C42B -112.8(7) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C29 C28 C31 C32A -9.0(12) . . . . ?
C29 C28 C31 C33A -123.4(5) . . . . ?
C29 C28 C31 C42A 117.2(6) . . . . ?
C29 C28 C31A C32B -46.6(11) . . . . ?
C29 C28 C31A C33B -170.6(6) . . . . ?
C29 C28 C31A C42B 69.5(7) . . . . ?
C30 C25 C26 C27 -0.9(4) . . . . ?
C31 C28 C29 C30 -175.8(6) . . . . ?
C31A C28 C29 C30 177.1(5) . . . . ?
C34 O2 C7 C6 -69.5(2) . . . . ?
C34 O2 C7 C8 113.94(18) . . . . ?
C34 C35 C36 C37 179.90(19) . . . . ?
C38 O1 C6 C5 93.62(18) . . . . ?
C38 O1 C6 C7 -87.7(2) . . . . ?
C38 C39 C40 C41 -174.03(16) . . . . ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 2223050'
loop_
_audit_author_name
_audit_author_address
'Lingling Li'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C98 H82 O6'
_chemical_formula_sum            'C100 H84 Cl6 O6'
_chemical_formula_weight         1594.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2129(3)
_cell_length_b                   14.2075(4)
_cell_length_c                   16.4062(4)
_cell_angle_alpha                64.469(2)
_cell_angle_beta                 74.622(2)
_cell_angle_gamma                69.798(2)
_cell_volume                     1996.82(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.222
_cell_measurement_theta_min      3.014
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.383
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4310
_reflns_number_total             7327
_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 V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.607
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.026
_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)+(0.1399P)²+0.6008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C12(H12), C14(H14), C15(H15), C17(H17), C20(H20),
 C23(H23), C27(H27), C30(H30), C35(H35), C37(H37)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C45(H45A,H45B,
 H45C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.11898(19) 0.01395(13) 0.06680(12) 0.1106(6) Uani 1 1 d . . . . .
Cl2 Cl -0.17329(15) 0.05338(14) 0.15028(11) 0.0996(5) Uani 1 1 d . . . . .
Cl3 Cl 0.03874(17) 0.06545(17) 0.22656(15) 0.1113(6) Uani 1 1 d . . . . .
C50 C 0.0036(5) -0.0007(4) 0.1698(3) 0.0714(13) Uani 1 1 d . . . . .
H50 H 0.019409 -0.079345 0.209059 0.086 Uiso 1 1 calc R U . . .
O1 O 0.1921(3) 0.6291(2) 0.20702(16) 0.0445(6) Uani 1 1 d . . . . .
O2 O 0.0586(2) 0.7586(2) 0.30876(16) 0.0415(6) Uani 1 1 d . . . . .
O3 O 1.0925(3) 0.4491(2) 0.41817(19) 0.0547(7) Uani 1 1 d . . . . .
C1 C 0.2640(3) 0.6415(3) 0.2607(2) 0.0401(8) Uani 1 1 d . . . . .
C2 C 1.7332(4) 0.2993(3) 0.6202(2) 0.0388(8) Uani 1 1 d . . . . .
C3 C 1.8044(4) 0.2458(3) 0.5607(2) 0.0411(8) Uani 1 1 d . . . . .
H3 H 1.901529 0.209061 0.563126 0.049 Uiso 1 1 calc R U . . .
C4 C 1.7365(3) 0.2448(3) 0.4975(2) 0.0381(8) Uani 1 1 d . . . . .
C5 C 1.8077(4) 0.1883(3) 0.4364(2) 0.0436(8) Uani 1 1 d . . . . .
H5 H 1.905728 0.153830 0.436206 0.052 Uiso 1 1 calc R U . . .
C6 C 1.7377(4) 0.1836(3) 0.3793(2) 0.0423(8) Uani 1 1 d . . . . .
H6 H 1.787745 0.143783 0.341408 0.051 Uiso 1 1 calc R U . . .
C7 C 1.5910(4) 0.2362(3) 0.3741(2) 0.0392(8) Uani 1 1 d . . . . .
C8 C 1.5180(4) 0.2274(3) 0.3173(2) 0.0424(8) Uani 1 1 d . . . . .
H8 H 1.579(4) 0.189(3) 0.277(3) 0.043(10) Uiso 1 1 d . . . . .
C9 C 1.3741(4) 0.2784(3) 0.3129(2) 0.0379(8) Uani 1 1 d . . . . .
C10 C 1.2952(4) 0.2672(3) 0.2583(3) 0.0486(9) Uani 1 1 d . . . . .
C11 C 1.1489(4) 0.3233(3) 0.2548(2) 0.0378(8) Uani 1 1 d . . . . .
C12 C 1.0671(4) 0.3180(3) 0.2014(2) 0.0433(8) Uani 1 1 d . . . . .
H12 H 1.110955 0.276541 0.164156 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9230(4) 0.3713(3) 0.2004(2) 0.0404(8) Uani 1 1 d . . . . .
C14 C 0.8421(4) 0.3677(3) 0.1438(3) 0.0483(9) Uani 1 1 d . . . . .
H14 H 0.887368 0.328515 0.104890 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7031(4) 0.4182(3) 0.1434(3) 0.0482(9) Uani 1 1 d . . . . .
H15 H 0.653666 0.414009 0.103992 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6284(4) 0.4781(3) 0.2011(2) 0.0413(8) Uani 1 1 d . . . . .
C17 C 0.4847(4) 0.5299(3) 0.2022(2) 0.0408(8) Uani 1 1 d . . . . .
H17 H 0.434465 0.527166 0.162486 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4129(3) 0.5858(3) 0.2603(2) 0.0379(8) Uani 1 1 d . . . . .
C19 C 0.4880(3) 0.5896(3) 0.3200(2) 0.0354(7) Uani 1 1 d . . . . .
C20 C 0.6311(3) 0.5392(3) 0.3178(2) 0.0375(8) Uani 1 1 d . . . . .
H20 H 0.681089 0.542365 0.357422 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7047(3) 0.4837(3) 0.2596(2) 0.0367(7) Uani 1 1 d . . . . .
C22 C 0.8543(4) 0.4308(3) 0.2584(2) 0.0375(8) Uani 1 1 d . . . . .
C23 C 0.9356(4) 0.4357(3) 0.3119(2) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.891210 0.474930 0.350749 0.047 Uiso 1 1 calc R U . . .
C24 C 1.0775(3) 0.3859(3) 0.3105(2) 0.0359(7) Uani 1 1 d . . . . .
C25 C 1.1539(4) 0.3977(3) 0.3680(2) 0.0388(8) Uani 1 1 d . . . . .
C26 C 1.3044(3) 0.3432(3) 0.3667(2) 0.0365(7) Uani 1 1 d . . . . .
C27 C 1.3771(3) 0.3515(3) 0.4221(2) 0.0373(7) Uani 1 1 d . . . . .
H27 H 1.328273 0.395499 0.456724 0.045 Uiso 1 1 calc R U . . .
C28 C 1.5188(3) 0.2984(3) 0.4296(2) 0.0367(7) Uani 1 1 d . . . . .
C29 C 1.5916(3) 0.3004(3) 0.4933(2) 0.0364(7) Uani 1 1 d . . . . .
C30 C 1.5219(3) 0.3544(3) 0.5529(2) 0.0371(8) Uani 1 1 d . . . . .
H30 H 1.425258 0.392376 0.549723 0.045 Uiso 1 1 calc R U . . .
C31 C 1.5884(3) 0.3548(3) 0.6169(2) 0.0355(7) Uani 1 1 d . . . . .
C32 C 0.1961(3) 0.6982(3) 0.3148(2) 0.0397(8) Uani 1 1 d . . . . .
C33 C 1.3593(3) 0.1814(3) 0.2185(2) 0.0416(8) Uani 1 1 d . . . . .
C34 C 1.3480(4) 0.0775(4) 0.2760(3) 0.0532(10) Uani 1 1 d . . . . .
C35 C 1.4114(5) -0.0065(4) 0.2422(4) 0.0721(14) Uani 1 1 d . . . . .
H35 H 1.405106 -0.077948 0.280490 0.087 Uiso 1 1 calc R U . . .
C36 C 1.4817(5) 0.0129(6) 0.1554(5) 0.0802(17) Uani 1 1 d . . . . .
C37 C 1.4874(5) 0.1163(6) 0.1005(4) 0.0759(16) Uani 1 1 d . . . . .
H37 H 1.534192 0.130113 0.039777 0.091 Uiso 1 1 calc R U . . .
C38 C 1.4274(4) 0.2024(4) 0.1300(3) 0.0566(11) Uani 1 1 d . . . . .
C39 C 1.4298(7) 0.3183(5) 0.0679(4) 0.0910(18) Uani 1 1 d . . . . .
H39A H 1.333691 0.362257 0.056657 0.136 Uiso 1 1 calc R U . . .
H39B H 1.488618 0.319193 0.009774 0.136 Uiso 1 1 calc R U . . .
H39C H 1.468640 0.348144 0.097153 0.136 Uiso 1 1 calc R U . . .
C40 C 1.2724(6) 0.0528(5) 0.3708(3) 0.0811(15) Uani 1 1 d . . . . .
H40A H 1.317430 0.070587 0.406112 0.122 Uiso 1 1 calc R U . . .
H40B H 1.275970 -0.024364 0.399306 0.122 Uiso 1 1 calc R U . . .
H40C H 1.173945 0.095781 0.369299 0.122 Uiso 1 1 calc R U . . .
C41 C 1.5509(8) -0.0801(7) 0.1217(6) 0.140(4) Uani 1 1 d . . . . .
H41A H 1.582372 -0.051021 0.055990 0.210 Uiso 1 1 calc R U . . .
H41B H 1.482759 -0.120620 0.133843 0.210 Uiso 1 1 calc R U . . .
H41C H 1.632132 -0.128357 0.153643 0.210 Uiso 1 1 calc R U . . .
C42 C 0.1736(4) 0.7171(4) 0.1202(3) 0.0537(10) Uani 1 1 d . . . . .
H42A H 0.266399 0.723254 0.083205 0.064 Uiso 1 1 calc R U . . .
H42B H 0.124058 0.786049 0.129157 0.064 Uiso 1 1 calc R U . . .
C43 C 0.0882(4) 0.6941(4) 0.0724(3) 0.0549(10) Uani 1 1 d . . . . .
H43A H 0.132596 0.620273 0.071992 0.066 Uiso 1 1 calc R U . . .
H43B H 0.090771 0.745624 0.008171 0.066 Uiso 1 1 calc R U . . .
C44 C -0.0651(5) 0.7023(4) 0.1158(3) 0.0598(11) Uani 1 1 d . . . . .
H44A H -0.107993 0.774190 0.120437 0.072 Uiso 1 1 calc R U . . .
H44B H -0.068375 0.646746 0.178377 0.072 Uiso 1 1 calc R U . . .
C45 C -0.1517(5) 0.6870(4) 0.0616(3) 0.0702(13) Uani 1 1 d . . . . .
H45A H -0.245840 0.684591 0.095769 0.105 Uiso 1 1 calc R U . . .
H45B H -0.104863 0.619108 0.051814 0.105 Uiso 1 1 calc R U . . .
H45C H -0.159824 0.747581 0.002588 0.105 Uiso 1 1 calc R U . . .
C46 C -0.0471(4) 0.6989(3) 0.3577(3) 0.0480(9) Uani 1 1 d . . . . .
H46A H -0.028856 0.654141 0.421429 0.058 Uiso 1 1 calc R U . . .
H46B H -0.044693 0.650560 0.328003 0.058 Uiso 1 1 calc R U . . .
C47 C -0.1885(4) 0.7805(3) 0.3560(3) 0.0511(9) Uani 1 1 d . . . . .
H47A H -0.262603 0.741348 0.384613 0.061 Uiso 1 1 calc R U . . .
H47B H -0.203252 0.825141 0.291712 0.061 Uiso 1 1 calc R U . . .
C48 C -0.2065(4) 0.8559(4) 0.4050(3) 0.0528(10) Uani 1 1 d . . . . .
H48A H -0.183893 0.811740 0.467880 0.063 Uiso 1 1 calc R U . . .
H48B H -0.139047 0.900770 0.372890 0.063 Uiso 1 1 calc R U . . .
C49 C -0.3547(4) 0.9295(4) 0.4089(3) 0.0615(11) Uani 1 1 d . . . . .
H49A H -0.360833 0.976294 0.440300 0.092 Uiso 1 1 calc R U . . .
H49B H -0.421777 0.885565 0.442117 0.092 Uiso 1 1 calc R U . . .
H49C H -0.377218 0.974254 0.346775 0.092 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 C50 1.761(5) . ?
Cl2 C50 1.759(5) . ?
Cl3 C50 1.744(6) . ?
C50 H50 1.0000 . ?
O1 C1 1.382(4) . ?
O1 C42 1.439(5) . ?
O2 C32 1.373(4) . ?
O2 C46 1.455(4) . ?
O3 C25 1.238(4) . ?
C1 C18 1.452(5) . ?
C1 C32 1.350(5) . ?
C2 C3 1.393(5) . ?
C2 C31 1.419(5) . ?
C2 C32 1.455(5) 2_766 ?
C3 H3 0.9500 . ?
C3 C4 1.400(5) . ?
C4 C5 1.441(5) . ?
C4 C29 1.421(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.431(5) . ?
C7 C8 1.405(5) . ?
C7 C28 1.429(5) . ?
C8 H8 0.98(4) . ?
C8 C9 1.402(5) . ?
C9 C10 1.440(5) . ?
C9 C26 1.430(4) . ?
C10 C11 1.432(5) . ?
C10 C33 1.499(5) . ?
C11 C12 1.401(5) . ?
C11 C24 1.435(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(5) . ?
C13 C14 1.424(5) . ?
C13 C22 1.428(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.437(5) . ?
C16 C17 1.395(5) . ?
C16 C21 1.429(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(5) . ?
C18 C19 1.424(4) . ?
C19 C20 1.385(5) . ?
C19 C31 1.467(4) 2_766 ?
C20 H20 0.9500 . ?
C20 C21 1.399(5) . ?
C21 C22 1.450(5) . ?
C22 C23 1.394(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(5) . ?
C24 C25 1.466(5) . ?
C25 C26 1.462(5) . ?
C26 C27 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 C29 1.449(4) . ?
C29 C30 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(5) . ?
C33 C34 1.393(6) . ?
C33 C38 1.384(5) . ?
C34 C35 1.414(6) . ?
C34 C40 1.490(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(8) . ?
C36 C37 1.366(9) . ?
C36 C41 1.526(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(7) . ?
C38 C39 1.523(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.505(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.526(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.528(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.506(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.534(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.517(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

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
Cl1 C50 H50 108.9 . . ?
Cl2 C50 Cl1 111.3(3) . . ?
Cl2 C50 H50 108.9 . . ?
Cl3 C50 Cl1 109.4(3) . . ?
Cl3 C50 Cl2 109.3(3) . . ?
Cl3 C50 H50 108.9 . . ?
C1 O1 C42 114.4(3) . . ?
C32 O2 C46 115.6(3) . . ?
O1 C1 C18 117.2(3) . . ?
C32 C1 O1 121.0(3) . . ?
C32 C1 C18 121.8(3) . . ?
C3 C2 C31 119.7(3) . . ?
C3 C2 C32 121.8(3) . 2_766 ?
C31 C2 C32 118.5(3) . 2_766 ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 122.5(3) . . ?
C3 C4 C29 119.2(3) . . ?
C29 C4 C5 118.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 C28 120.1(3) . . ?
C28 C7 C6 117.8(3) . . ?
C7 C8 H8 114(2) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 124(2) . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 C26 117.4(3) . . ?
C26 C9 C10 119.6(3) . . ?
C9 C10 C33 119.2(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 C33 119.2(3) . . ?
C10 C11 C24 120.0(3) . . ?
C12 C11 C10 123.5(3) . . ?
C12 C11 C24 116.4(3) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 122.2(3) . . ?
C12 C13 C22 119.3(3) . . ?
C14 C13 C22 118.5(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 C21 119.2(3) . . ?
C21 C16 C15 118.4(3) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C1 122.0(3) . . ?
C17 C18 C19 119.2(3) . . ?
C19 C18 C1 118.8(3) . . ?
C18 C19 C31 119.2(3) . 2_766 ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C31 122.0(3) . 2_766 ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(3) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 C22 119.6(3) . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C22 122.0(3) . . ?
C13 C22 C21 119.7(3) . . ?
C23 C22 C13 117.8(3) . . ?
C23 C22 C21 122.5(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.7 . . ?
C11 C24 C25 120.7(3) . . ?
C23 C24 C11 121.0(3) . . ?
C23 C24 C25 118.3(3) . . ?
O3 C25 C24 121.2(3) . . ?
O3 C25 C26 121.1(3) . . ?
C26 C25 C24 117.6(3) . . ?
C9 C26 C25 121.3(3) . . ?
C27 C26 C9 120.3(3) . . ?
C27 C26 C25 118.3(3) . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.0(3) . . ?
C28 C27 H27 118.5 . . ?
C7 C28 C29 119.9(3) . . ?
C27 C28 C7 117.3(3) . . ?
C27 C28 C29 122.7(3) . . ?
C4 C29 C28 120.0(3) . . ?
C30 C29 C4 118.5(3) . . ?
C30 C29 C28 121.5(3) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.7(3) . . ?
C31 C30 H30 118.7 . . ?
C2 C31 C19 120.1(3) . 2_766 ?
C30 C31 C2 118.3(3) . . ?
C30 C31 C19 121.6(3) . 2_766 ?
O2 C32 C2 117.2(3) . 2_766 ?
C1 C32 O2 121.3(3) . . ?
C1 C32 C2 121.4(3) . 2_766 ?
C34 C33 C10 116.4(3) . . ?
C38 C33 C10 122.7(4) . . ?
C38 C33 C34 121.0(4) . . ?
C33 C34 C35 118.2(4) . . ?
C33 C34 C40 122.3(4) . . ?
C35 C34 C40 119.5(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C41 119.9(7) . . ?
C37 C36 C35 118.7(4) . . ?
C37 C36 C41 121.3(6) . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 122.5(5) . . ?
C38 C37 H37 118.7 . . ?
C33 C38 C37 118.2(5) . . ?
C33 C38 C39 119.2(4) . . ?
C37 C38 C39 122.6(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 H42A 110.1 . . ?
O1 C42 H42B 110.1 . . ?
O1 C42 C43 107.9(3) . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C42 C43 C44 113.9(3) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C43 C44 C45 112.6(4) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 H46A 110.2 . . ?
O2 C46 H46B 110.2 . . ?
O2 C46 C47 107.4(3) . . ?
H46A C46 H46B 108.5 . . ?
C47 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
C46 C47 C48 114.6(3) . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C47 112.5(4) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
O1 C1 C18 C17 5.7(5) . . . . ?
O1 C1 C18 C19 -175.2(3) . . . . ?
O1 C1 C32 O2 -9.6(6) . . . . ?
O1 C1 C32 C2 172.4(3) . . . 2_766 ?
O1 C42 C43 C44 69.7(5) . . . . ?
O2 C46 C47 C48 -63.0(4) . . . . ?
O3 C25 C26 C9 176.3(4) . . . . ?
O3 C25 C26 C27 -0.7(5) . . . . ?
C1 O1 C42 C43 -177.3(3) . . . . ?
C1 C18 C19 C20 -178.1(3) . . . . ?
C1 C18 C19 C31 2.9(5) . . . 2_766 ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C2 C3 C4 C29 0.5(6) . . . . ?
C3 C2 C31 C19 179.3(3) . . . 2_766 ?
C3 C2 C31 C30 -0.4(5) . . . . ?
C3 C4 C5 C6 176.3(4) . . . . ?
C3 C4 C29 C28 -178.7(3) . . . . ?
C3 C4 C29 C30 -0.1(5) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C4 C29 C30 C31 -0.7(5) . . . . ?
C5 C4 C29 C28 0.8(5) . . . . ?
C5 C4 C29 C30 179.4(3) . . . . ?
C5 C6 C7 C8 -177.5(4) . . . . ?
C5 C6 C7 C28 1.9(6) . . . . ?
C6 C7 C8 C9 179.5(4) . . . . ?
C6 C7 C28 C27 178.4(3) . . . . ?
C6 C7 C28 C29 -4.3(5) . . . . ?
C7 C8 C9 C10 -177.4(4) . . . . ?
C7 C8 C9 C26 1.9(6) . . . . ?
C7 C28 C29 C4 3.0(5) . . . . ?
C7 C28 C29 C30 -175.7(3) . . . . ?
C8 C7 C28 C27 -2.2(5) . . . . ?
C8 C7 C28 C29 175.1(3) . . . . ?
C8 C9 C10 C11 -178.6(4) . . . . ?
C8 C9 C10 C33 12.4(6) . . . . ?
C8 C9 C26 C25 -178.7(3) . . . . ?
C8 C9 C26 C27 -1.8(5) . . . . ?
C9 C10 C11 C12 178.4(4) . . . . ?
C9 C10 C11 C24 -3.9(6) . . . . ?
C9 C10 C33 C34 82.5(5) . . . . ?
C9 C10 C33 C38 -96.9(5) . . . . ?
C9 C26 C27 C28 -0.4(5) . . . . ?
C10 C9 C26 C25 0.6(5) . . . . ?
C10 C9 C26 C27 177.5(3) . . . . ?
C10 C11 C12 C13 178.4(4) . . . . ?
C10 C11 C24 C23 -176.6(4) . . . . ?
C10 C11 C24 C25 2.9(5) . . . . ?
C10 C33 C34 C35 -177.8(3) . . . . ?
C10 C33 C34 C40 2.1(6) . . . . ?
C10 C33 C38 C37 177.9(3) . . . . ?
C10 C33 C38 C39 -4.1(6) . . . . ?
C11 C10 C33 C34 -86.6(4) . . . . ?
C11 C10 C33 C38 93.9(5) . . . . ?
C11 C12 C13 C14 178.1(4) . . . . ?
C11 C12 C13 C22 -2.2(6) . . . . ?
C11 C24 C25 O3 -178.0(3) . . . . ?
C11 C24 C25 C26 -0.2(5) . . . . ?
C12 C11 C24 C23 1.3(5) . . . . ?
C12 C11 C24 C25 -179.2(3) . . . . ?
C12 C13 C14 C15 179.4(4) . . . . ?
C12 C13 C22 C21 -178.4(3) . . . . ?
C12 C13 C22 C23 1.9(5) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C13 C22 C23 C24 0.0(6) . . . . ?
C14 C13 C22 C21 1.2(5) . . . . ?
C14 C13 C22 C23 -178.5(3) . . . . ?
C14 C15 C16 C17 -179.4(4) . . . . ?
C14 C15 C16 C21 0.2(6) . . . . ?
C15 C16 C17 C18 178.5(4) . . . . ?
C15 C16 C21 C20 -178.0(3) . . . . ?
C15 C16 C21 C22 0.8(5) . . . . ?
C16 C17 C18 C1 178.9(4) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C16 C21 C22 C13 -1.5(5) . . . . ?
C16 C21 C22 C23 178.2(3) . . . . ?
C17 C16 C21 C20 1.6(5) . . . . ?
C17 C16 C21 C22 -179.6(3) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C17 C18 C19 C31 -178.0(3) . . . 2_766 ?
C18 C1 C32 O2 174.0(3) . . . . ?
C18 C1 C32 C2 -4.0(6) . . . 2_766 ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C16 -0.8(5) . . . . ?
C19 C20 C21 C22 -179.6(3) . . . . ?
C20 C21 C22 C13 177.3(3) . . . . ?
C20 C21 C22 C23 -3.0(6) . . . . ?
C21 C16 C17 C18 -1.1(6) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C22 C13 C14 C15 -0.2(6) . . . . ?
C22 C23 C24 C11 -1.7(6) . . . . ?
C22 C23 C24 C25 178.9(3) . . . . ?
C23 C24 C25 O3 1.4(6) . . . . ?
C23 C24 C25 C26 179.3(3) . . . . ?
C24 C11 C12 C13 0.6(6) . . . . ?
C24 C25 C26 C9 -1.5(5) . . . . ?
C24 C25 C26 C27 -178.5(3) . . . . ?
C25 C26 C27 C28 176.6(3) . . . . ?
C26 C9 C10 C11 2.1(6) . . . . ?
C26 C9 C10 C33 -166.8(3) . . . . ?
C26 C27 C28 C7 2.4(5) . . . . ?
C26 C27 C28 C29 -174.9(3) . . . . ?
C27 C28 C29 C4 -179.9(3) . . . . ?
C27 C28 C29 C30 1.5(5) . . . . ?
C28 C7 C8 C9 0.1(6) . . . . ?
C28 C29 C30 C31 177.9(3) . . . . ?
C29 C4 C5 C6 -3.2(6) . . . . ?
C29 C30 C31 C2 0.9(5) . . . . ?
C29 C30 C31 C19 -178.8(3) . . . 2_766 ?
C31 C2 C3 C4 -0.3(6) . . . . ?
C31 C19 C20 C21 178.5(3) 2_766 . . . ?
C32 O2 C46 C47 170.7(3) . . . . ?
C32 C1 C18 C17 -177.8(4) . . . . ?
C32 C1 C18 C19 1.3(5) . . . . ?
C32 C2 C3 C4 -179.1(3) 2_766 . . . ?
C32 C2 C31 C19 -1.8(5) 2_766 . . 2_766 ?
C32 C2 C31 C30 178.4(3) 2_766 . . . ?
C33 C10 C11 C12 -12.7(6) . . . . ?
C33 C10 C11 C24 165.1(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C33 C38 C37 -1.5(6) . . . . ?
C34 C33 C38 C39 176.5(4) . . . . ?
C34 C35 C36 C37 -1.3(7) . . . . ?
C34 C35 C36 C41 179.0(5) . . . . ?
C35 C36 C37 C38 1.5(7) . . . . ?
C36 C37 C38 C33 -0.1(6) . . . . ?
C36 C37 C38 C39 -178.0(5) . . . . ?
C38 C33 C34 C35 1.7(5) . . . . ?
C38 C33 C34 C40 -178.5(4) . . . . ?
C40 C34 C35 C36 179.9(4) . . . . ?
C41 C36 C37 C38 -178.8(5) . . . . ?
C42 O1 C1 C18 -98.7(4) . . . . ?
C42 O1 C1 C32 84.8(4) . . . . ?
C42 C43 C44 C45 175.6(4) . . . . ?
C46 O2 C32 C1 82.1(4) . . . . ?
C46 O2 C32 C2 -99.8(4) . . . 2_766 ?
C46 C47 C48 C49 -174.7(4) . . . . ?

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

data_20220221cdd_1_autored_sq
_database_code_depnum_ccdc_archive 'CCDC 2223049'
loop_
_audit_author_name
_audit_author_address
'Lingling Li'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H84 O4, 2[CHCl3]'
_chemical_formula_sum            'C100 H86 Cl6 O4'
_chemical_formula_weight         1564.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5464(8)
_cell_length_b                   11.1446(7)
_cell_length_c                   19.3904(8)
_cell_angle_alpha                87.388(4)
_cell_angle_beta                 88.255(6)
_cell_angle_gamma                79.150(7)
_cell_volume                     2023.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      77.0300
_cell_measurement_theta_min      4.037
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   1.00   15.00 -19.23-110.11  31.50    --   360
  2  φ   -339.92  20.08   1.00   15.00 -69.43 -95.11 -59.25    --   360
  3  ω   -119.22 -19.22   1.00   15.00    -- -110.11  89.85-168.66  100
  4  ω   -119.22 -19.22   1.00   15.00    -- -110.11  89.85  31.34  100
  5  ω    -88.74   6.26   1.00    5.00    --  -45.19  89.85 167.34   95
  6  ω    238.80 354.80   1.00    5.00    --  -30.19 -59.25-159.92  116
  7  ω    238.80 354.80   1.00    5.00    --  -30.19 -59.25  20.08  116
  8  ω    -88.74   6.26   1.00    5.00    --  -45.19  89.85   7.34   95
  9  ω   -119.22 -19.22   1.00   15.00    -- -110.11  89.85 -32.67  100
 10  ω    223.80 339.80   1.00    5.00    --  -45.19 -59.25 100.08  116
 11  ω   -119.22 -19.22   1.00   15.00    -- -110.11  89.85 127.33  100
 12  ω    223.80 339.80   1.00    5.00    --  -45.19 -59.25 -59.92  116
 13  φ   -349.73  10.27   1.00   15.00 -93.68-110.11 -31.50    --   360
 14  ω   -113.46 -19.46   1.00   15.00    -- -110.11 114.09-148.76   94
 15  ω   -119.22 -19.22   1.00   15.00    -- -110.11  89.85  63.33  100
 16  ω   -119.22 -19.22   1.00   15.00    -- -110.11  89.85 -72.67  100
 17  φ   -339.92  20.08   1.00   15.00 -54.43 -80.11 -59.25    --   360
 18  ω    224.57 320.57   1.00    5.00    --  -65.11 -59.25 -69.92   96
 19  ω    223.57 305.57   1.00   15.00    --  -80.11 -59.25  20.08   82
 20  ω    224.57 320.57   1.00    5.00    --  -65.11 -59.25  20.08   96
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0986625000
_diffrn_orient_matrix_UB_12      -0.1247787000
_diffrn_orient_matrix_UB_13      0.0129367000
_diffrn_orient_matrix_UB_21      -0.0231987000
_diffrn_orient_matrix_UB_22      -0.0346081000
_diffrn_orient_matrix_UB_23      -0.0742587000
_diffrn_orient_matrix_UB_31      0.1293824000
_diffrn_orient_matrix_UB_32      0.0554604000
_diffrn_orient_matrix_UB_33      -0.0254323000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3854
_reflns_number_total             7134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      0.948
_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)+(0.1755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2818
_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:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C11(H11), C14(H14), C15(H15), C16(H16), C19(H19), C22(H22),
 C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C35(H35), C37(H37)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C45(H45A,H45B,
 H45C), C49(H49A,H49B,H49C)
;
_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
O2 O 0.0231(2) 0.7685(2) 0.32997(11) 0.0791(6) Uani 1 1 d . . . . .
O1 O -0.0232(2) 0.8481(2) 0.46412(11) 0.0783(6) Uani 1 1 d . . . . .
C2 C 0.1899(4) 0.7832(3) 0.56373(16) 0.0712(8) Uani 1 1 d . . . . .
H2 H 0.097143 0.822834 0.577771 0.085 Uiso 1 1 calc R U . . .
C3 C 0.2160(3) 0.7527(3) 0.49418(15) 0.0666(7) Uani 1 1 d . . . . .
C4 C 0.3538(3) 0.6931(3) 0.47336(14) 0.0639(7) Uani 1 1 d . . . . .
C5 C 0.4589(3) 0.6667(3) 0.52305(15) 0.0662(7) Uani 1 1 d . . . . .
H5 H 0.551081 0.625348 0.509274 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4361(3) 0.6976(3) 0.59157(14) 0.0631(7) Uani 1 1 d . . . . .
C7 C 0.1054(3) 0.7811(3) 0.44350(16) 0.0689(8) Uani 1 1 d . . . . .
C8 C 0.1309(3) 0.7502(3) 0.37679(16) 0.0711(8) Uani 1 1 d . . . . .
C9 C 0.2714(3) 0.6937(3) 0.35338(15) 0.0685(8) Uani 1 1 d . . . . .
C10 C 0.3843(3) 0.6665(3) 0.40089(15) 0.0647(7) Uani 1 1 d . . . . .
C11 C 0.5194(3) 0.6171(3) 0.37654(15) 0.0670(7) Uani 1 1 d . . . . .
H11 H 0.594370 0.599723 0.408694 0.080 Uiso 1 1 calc R U . . .
C12 C 0.5520(3) 0.5914(3) 0.30817(15) 0.0670(7) Uani 1 1 d . . . . .
C13 C 0.4389(4) 0.6165(3) 0.26065(16) 0.0727(8) Uani 1 1 d . . . . .
C14 C 0.3026(4) 0.6673(3) 0.28397(16) 0.0762(9) Uani 1 1 d . . . . .
H14 H 0.227810 0.684780 0.251720 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4713(4) 0.5866(4) 0.18992(17) 0.0852(10) Uani 1 1 d . . . . .
H15 H 0.396985 0.604389 0.157435 0.102 Uiso 1 1 calc R U . . .
C16 C 0.6027(4) 0.5346(4) 0.16787(17) 0.0820(9) Uani 1 1 d . . . . .
H16 H 0.617531 0.516106 0.120545 0.098 Uiso 1 1 calc R U . . .
C17 C 0.7213(4) 0.5059(3) 0.21324(15) 0.0699(8) Uani 1 1 d . . . . .
C18 C 0.6952(3) 0.5397(3) 0.28446(14) 0.0656(7) Uani 1 1 d . . . . .
C19 C 0.8114(4) 0.5191(3) 0.32693(15) 0.0698(8) Uani 1 1 d . . . . .
H19 H 0.796779 0.541734 0.373620 0.084 Uiso 1 1 calc R U . . .
C20 C 0.9486(3) 0.4671(3) 0.30524(15) 0.0670(7) Uani 1 1 d . . . . .
C21 C 0.9746(4) 0.4280(3) 0.23439(14) 0.0672(7) Uani 1 1 d . . . . .
C22 C 0.8550(4) 0.4519(3) 0.19129(15) 0.0727(8) Uani 1 1 d . . . . .
H22 H 0.868084 0.429252 0.144564 0.087 Uiso 1 1 calc R U . . .
C23 C 1.1129(3) 0.3729(3) 0.21327(14) 0.0673(7) Uani 1 1 d . . . . .
C24 C 1.2270(3) 0.3558(3) 0.25939(14) 0.0656(7) Uani 1 1 d . . . . .
C25 C 1.2002(3) 0.3958(3) 0.32942(14) 0.0650(7) Uani 1 1 d . . . . .
C26 C 1.0630(4) 0.4502(3) 0.34987(15) 0.0701(8) Uani 1 1 d . . . . .
H26 H 1.046622 0.476590 0.395801 0.084 Uiso 1 1 calc R U . . .
C27 C 1.3130(3) 0.3794(3) 0.37580(15) 0.0664(7) Uani 1 1 d . . . . .
H27 H 1.293575 0.407747 0.421190 0.080 Uiso 1 1 calc R U . . .
C28 C 1.4494(3) 0.3245(3) 0.35887(14) 0.0638(7) Uani 1 1 d . . . . .
C29 C 1.4780(4) 0.2856(3) 0.28865(15) 0.0681(7) Uani 1 1 d . . . . .
C30 C 1.3688(4) 0.3027(3) 0.24212(15) 0.0695(8) Uani 1 1 d . . . . .
H30 H 1.390313 0.277415 0.196246 0.083 Uiso 1 1 calc R U . . .
C31 C 1.6229(4) 0.2314(3) 0.27030(16) 0.0755(8) Uani 1 1 d . . . . .
H31 H 1.644802 0.208522 0.224040 0.091 Uiso 1 1 calc R U . . .
C32 C 1.7276(4) 0.2121(3) 0.31610(16) 0.0764(8) Uani 1 1 d . . . . .
H32 H 1.821294 0.176611 0.301111 0.092 Uiso 1 1 calc R U . . .
C33 C 1.1362(4) 0.3297(3) 0.14069(15) 0.0750(8) Uani 1 1 d . . . . .
C34 C 1.1492(4) 0.4145(4) 0.08569(16) 0.0844(10) Uani 1 1 d . . . . .
C35 C 1.1649(4) 0.3723(5) 0.01914(18) 0.1043(14) Uani 1 1 d . . . . .
H35 H 1.171298 0.429163 -0.018301 0.125 Uiso 1 1 calc R U . . .
C36 C 1.1714(5) 0.2526(6) 0.00531(19) 0.1094(15) Uani 1 1 d . . . . .
C37 C 1.1589(5) 0.1702(5) 0.0596(2) 0.1080(13) Uani 1 1 d . . . . .
H37 H 1.161550 0.086784 0.050459 0.130 Uiso 1 1 calc R U . . .
C38 C 1.1424(4) 0.2078(4) 0.12841(16) 0.0870(10) Uani 1 1 d . . . . .
C39 C 1.1299(6) 0.1150(4) 0.1865(2) 0.1134(14) Uani 1 1 d . . . . .
H39A H 1.211253 0.108265 0.217005 0.170 Uiso 1 1 calc R U . . .
H39B H 1.129348 0.035258 0.167252 0.170 Uiso 1 1 calc R U . . .
H39C H 1.041077 0.141159 0.212878 0.170 Uiso 1 1 calc R U . . .
C40 C 1.1397(5) 0.5471(4) 0.0970(2) 0.1119(15) Uani 1 1 d . . . . .
H40A H 1.041154 0.590012 0.090819 0.168 Uiso 1 1 calc R U . . .
H40B H 1.202642 0.580880 0.063640 0.168 Uiso 1 1 calc R U . . .
H40C H 1.169067 0.557685 0.143990 0.168 Uiso 1 1 calc R U . . .
C41 C 1.1891(7) 0.2058(7) -0.0682(2) 0.166(3) Uani 1 1 d . . . . .
H41A H 1.095098 0.203707 -0.086550 0.250 Uiso 1 1 calc R U . . .
H41B H 1.247128 0.123266 -0.067367 0.250 Uiso 1 1 calc R U . . .
H41C H 1.236459 0.260554 -0.097742 0.250 Uiso 1 1 calc R U . . .
C42 C -0.1339(4) 0.7821(4) 0.47688(19) 0.0867(10) Uani 1 1 d . . . . .
H42A H -0.103830 0.713510 0.510723 0.104 Uiso 1 1 calc R U . . .
H42B H -0.159309 0.748239 0.433618 0.104 Uiso 1 1 calc R U . . .
C43 C -0.2617(4) 0.8712(4) 0.50555(19) 0.0883(10) Uani 1 1 d . . . . .
H43A H -0.287066 0.940489 0.471624 0.106 Uiso 1 1 calc R U . . .
H43B H -0.344143 0.829140 0.510643 0.106 Uiso 1 1 calc R U . . .
C44 C -0.2367(4) 0.9214(3) 0.57439(19) 0.0851(9) Uani 1 1 d . . . . .
H44A H -0.199103 0.852389 0.606739 0.102 Uiso 1 1 calc R U . . .
H44B H -0.163096 0.973052 0.568031 0.102 Uiso 1 1 calc R U . . .
C45 C -0.3679(5) 0.9955(4) 0.6060(3) 0.1089(13) Uani 1 1 d . . . . .
H45A H -0.406731 1.063473 0.574062 0.163 Uiso 1 1 calc R U . . .
H45B H -0.343728 1.027843 0.649345 0.163 Uiso 1 1 calc R U . . .
H45C H -0.439222 0.943696 0.615304 0.163 Uiso 1 1 calc R U . . .
C46 C -0.0131(4) 0.8905(4) 0.30290(18) 0.0847(10) Uani 1 1 d . . . . .
H46A H 0.070445 0.914979 0.278596 0.102 Uiso 1 1 calc R U . . .
H46B H -0.044072 0.947068 0.340654 0.102 Uiso 1 1 calc R U . . .
C47 C -0.1334(4) 0.8947(4) 0.25306(18) 0.0874(10) Uani 1 1 d . . . . .
H47A H -0.148366 0.974332 0.226951 0.105 Uiso 1 1 calc R U . . .
H47B H -0.104682 0.829770 0.219488 0.105 Uiso 1 1 calc R U . . .
C48 C -0.2730(4) 0.8782(3) 0.28764(18) 0.0820(9) Uani 1 1 d . . . . .
H48A H -0.259645 0.797132 0.312204 0.098 Uiso 1 1 calc R U . . .
H48B H -0.300684 0.941315 0.322344 0.098 Uiso 1 1 calc R U . . .
C49 C -0.3914(4) 0.8875(4) 0.2369(2) 0.0977(11) Uani 1 1 d . . . . .
H49A H -0.365151 0.824304 0.202797 0.147 Uiso 1 1 calc R U . . .
H49B H -0.406725 0.968365 0.213243 0.147 Uiso 1 1 calc R U . . .
H49C H -0.479286 0.875810 0.261503 0.147 Uiso 1 1 calc R U . . .
C1 C 0.2968(3) 0.7568(3) 0.61233(15) 0.0679(7) 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
O2 C8 1.373(4) . ?
O2 C46 1.418(4) . ?
O1 C7 1.370(4) . ?
O1 C42 1.408(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(4) . ?
C2 C1 1.391(4) . ?
C3 C4 1.413(4) . ?
C3 C7 1.445(4) . ?
C4 C5 1.394(4) . ?
C4 C10 1.459(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 C28 1.456(4) 2_766 ?
C6 C1 1.423(4) . ?
C7 C8 1.357(4) . ?
C8 C9 1.440(5) . ?
C9 C10 1.420(4) . ?
C9 C14 1.402(5) . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 C13 1.420(4) . ?
C12 C18 1.450(4) . ?
C13 C14 1.388(5) . ?
C13 C15 1.437(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.345(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.434(4) . ?
C17 C18 1.450(4) . ?
C17 C22 1.369(5) . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 C21 1.460(4) . ?
C20 C26 1.394(4) . ?
C21 C22 1.413(4) . ?
C21 C23 1.405(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(4) . ?
C23 C33 1.505(4) . ?
C24 C25 1.449(4) . ?
C24 C30 1.409(4) . ?
C25 C26 1.389(4) . ?
C25 C27 1.404(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.367(4) . ?
C28 C29 1.450(4) . ?
C29 C30 1.380(4) . ?
C29 C31 1.443(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.337(4) . ?
C32 H32 0.9500 . ?
C32 C1 1.447(4) 2_766 ?
C33 C34 1.411(5) . ?
C33 C38 1.380(5) . ?
C34 C35 1.388(5) . ?
C34 C40 1.489(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(7) . ?
C36 C37 1.382(7) . ?
C36 C41 1.534(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.412(5) . ?
C38 C39 1.512(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.528(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.513(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.495(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.511(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.508(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

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
C8 O2 C46 114.2(2) . . ?
C7 O1 C42 115.8(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 C7 121.7(3) . . ?
C4 C3 C7 119.1(3) . . ?
C3 C4 C10 119.8(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C10 121.9(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 C4 123.5(3) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C28 122.1(3) . 2_766 ?
C5 C6 C1 118.0(3) . . ?
C1 C6 C28 119.9(3) . 2_766 ?
O1 C7 C3 117.5(3) . . ?
C8 C7 O1 121.0(3) . . ?
C8 C7 C3 121.3(3) . . ?
O2 C8 C9 117.9(3) . . ?
C7 C8 O2 121.2(3) . . ?
C7 C8 C9 120.9(3) . . ?
C10 C9 C8 119.9(3) . . ?
C14 C9 C8 122.1(3) . . ?
C14 C9 C10 118.0(3) . . ?
C9 C10 C4 118.8(3) . . ?
C11 C10 C4 122.5(3) . . ?
C11 C10 C9 118.7(3) . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.9(3) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C18 122.4(3) . . ?
C13 C12 C18 120.0(3) . . ?
C12 C13 C15 117.8(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 C15 122.8(3) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C13 C15 H15 118.7 . . ?
C16 C15 C13 122.6(3) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.3(3) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 117.0(3) . . ?
C22 C17 C16 122.7(3) . . ?
C22 C17 C18 120.3(3) . . ?
C17 C18 C12 120.0(3) . . ?
C19 C18 C12 123.1(3) . . ?
C19 C18 C17 116.9(3) . . ?
C18 C19 H19 118.2 . . ?
C18 C19 C20 123.7(3) . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 C26 121.5(3) . . ?
C26 C20 C21 118.7(3) . . ?
C22 C21 C20 115.7(3) . . ?
C23 C21 C20 119.5(3) . . ?
C23 C21 C22 124.8(3) . . ?
C17 C22 C21 123.6(3) . . ?
C17 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C21 C23 C24 120.9(3) . . ?
C21 C23 C33 118.5(3) . . ?
C24 C23 C33 120.6(3) . . ?
C23 C24 C25 119.2(3) . . ?
C30 C24 C23 124.4(3) . . ?
C30 C24 C25 116.4(3) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 C27 120.8(3) . . ?
C27 C25 C24 119.7(3) . . ?
C20 C26 H26 118.9 . . ?
C25 C26 C20 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
C25 C27 H27 118.4 . . ?
C28 C27 C25 123.3(3) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C6 122.7(3) . 2_766 ?
C27 C28 C29 117.6(3) . . ?
C29 C28 C6 119.7(3) . 2_766 ?
C30 C29 C28 119.9(3) . . ?
C30 C29 C31 122.6(3) . . ?
C31 C29 C28 117.4(3) . . ?
C24 C30 H30 118.4 . . ?
C29 C30 C24 123.1(3) . . ?
C29 C30 H30 118.4 . . ?
C29 C31 H31 118.8 . . ?
C32 C31 C29 122.4(3) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C1 122.4(3) . 2_766 ?
C1 C32 H32 118.8 2_766 . ?
C34 C33 C23 119.7(3) . . ?
C38 C33 C23 119.7(3) . . ?
C38 C33 C34 120.6(3) . . ?
C33 C34 C40 121.9(3) . . ?
C35 C34 C33 118.1(4) . . ?
C35 C34 C40 119.9(4) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.7(4) . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C37 118.7(4) . . ?
C35 C36 C41 122.7(5) . . ?
C37 C36 C41 118.6(6) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 118.7(4) . . ?
C33 C38 C39 121.6(3) . . ?
C37 C38 C39 119.7(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 H42A 110.3 . . ?
O1 C42 H42B 110.3 . . ?
O1 C42 C43 107.1(3) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 C42 114.3(3) . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C43 113.6(3) . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 H46A 110.3 . . ?
O2 C46 H46B 110.3 . . ?
O2 C46 C47 107.3(3) . . ?
H46A C46 H46B 108.5 . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.9(3) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 112.4(3) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 C32 122.4(3) . 2_766 ?
C6 C1 C32 118.1(3) . 2_766 ?

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
O2 C8 C9 C10 -176.3(3) . . . . ?
O2 C8 C9 C14 5.5(5) . . . . ?
O2 C46 C47 C48 69.1(4) . . . . ?
O1 C7 C8 O2 -10.0(5) . . . . ?
O1 C7 C8 C9 171.9(3) . . . . ?
O1 C42 C43 C44 -63.9(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C10 -176.8(3) . . . . ?
C2 C3 C7 O1 5.3(4) . . . . ?
C2 C3 C7 C8 -179.3(3) . . . . ?
C3 C2 C1 C6 0.1(5) . . . . ?
C3 C2 C1 C32 179.7(3) . . . 2_766 ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C10 C9 -4.4(4) . . . . ?
C3 C4 C10 C11 174.9(3) . . . . ?
C3 C7 C8 O2 174.8(3) . . . . ?
C3 C7 C8 C9 -3.3(5) . . . . ?
C4 C3 C7 O1 -174.5(3) . . . . ?
C4 C3 C7 C8 0.9(5) . . . . ?
C4 C5 C6 C28 -176.1(3) . . . 2_766 ?
C4 C5 C6 C1 1.6(4) . . . . ?
C4 C10 C11 C12 -179.7(3) . . . . ?
C5 C4 C10 C9 178.8(3) . . . . ?
C5 C4 C10 C11 -1.9(4) . . . . ?
C5 C6 C1 C2 -1.0(4) . . . . ?
C5 C6 C1 C32 179.4(3) . . . 2_766 ?
C6 C28 C29 C30 177.8(3) 2_766 . . . ?
C6 C28 C29 C31 -3.0(4) 2_766 . . . ?
C7 O1 C42 C43 174.7(3) . . . . ?
C7 C3 C4 C5 179.9(3) . . . . ?
C7 C3 C4 C10 3.0(4) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C7 C8 C9 C14 -176.3(3) . . . . ?
C8 O2 C46 C47 -179.5(3) . . . . ?
C8 C9 C10 C4 2.0(4) . . . . ?
C8 C9 C10 C11 -177.3(3) . . . . ?
C8 C9 C14 C13 177.9(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C4 C5 C6 175.8(3) . . . . ?
C10 C9 C14 C13 -0.3(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C10 C11 C12 C18 179.9(3) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C11 C12 C13 C15 -178.2(3) . . . . ?
C11 C12 C18 C17 175.3(3) . . . . ?
C11 C12 C18 C19 -4.2(5) . . . . ?
C12 C13 C14 C9 -0.8(5) . . . . ?
C12 C13 C15 C16 1.2(5) . . . . ?
C12 C18 C19 C20 178.5(3) . . . . ?
C13 C12 C18 C17 -4.1(4) . . . . ?
C13 C12 C18 C19 176.5(3) . . . . ?
C13 C15 C16 C17 -0.7(6) . . . . ?
C14 C9 C10 C4 -179.8(3) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C14 C13 C15 C16 -178.3(3) . . . . ?
C15 C13 C14 C9 178.6(3) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C15 C16 C17 C22 179.4(3) . . . . ?
C16 C17 C18 C12 4.5(4) . . . . ?
C16 C17 C18 C19 -176.0(3) . . . . ?
C16 C17 C22 C21 177.0(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C12 C13 C14 -179.3(3) . . . . ?
C18 C12 C13 C15 1.2(5) . . . . ?
C18 C17 C22 C21 -1.4(5) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C18 C19 C20 C26 178.9(3) . . . . ?
C19 C20 C21 C22 2.7(4) . . . . ?
C19 C20 C21 C23 -178.5(3) . . . . ?
C19 C20 C26 C25 178.5(3) . . . . ?
C20 C21 C22 C17 -1.2(5) . . . . ?
C20 C21 C23 C24 -0.5(4) . . . . ?
C20 C21 C23 C33 178.0(3) . . . . ?
C21 C20 C26 C25 -0.9(5) . . . . ?
C21 C23 C24 C25 0.0(4) . . . . ?
C21 C23 C24 C30 -179.2(3) . . . . ?
C21 C23 C33 C34 80.1(4) . . . . ?
C21 C23 C33 C38 -98.9(4) . . . . ?
C22 C17 C18 C12 -177.0(3) . . . . ?
C22 C17 C18 C19 2.4(5) . . . . ?
C22 C21 C23 C24 178.2(3) . . . . ?
C22 C21 C23 C33 -3.3(5) . . . . ?
C23 C21 C22 C17 -179.9(3) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C23 C24 C25 C27 -179.9(3) . . . . ?
C23 C24 C30 C29 -179.1(3) . . . . ?
C23 C33 C34 C35 -177.4(3) . . . . ?
C23 C33 C34 C40 -0.3(5) . . . . ?
C23 C33 C38 C37 177.6(3) . . . . ?
C23 C33 C38 C39 -1.5(6) . . . . ?
C24 C23 C33 C34 -101.4(4) . . . . ?
C24 C23 C33 C38 79.6(4) . . . . ?
C24 C25 C26 C20 0.4(5) . . . . ?
C24 C25 C27 C28 -1.3(5) . . . . ?
C25 C24 C30 C29 1.6(5) . . . . ?
C25 C27 C28 C6 -176.8(3) . . . 2_766 ?
C25 C27 C28 C29 2.1(4) . . . . ?
C26 C20 C21 C22 -177.8(3) . . . . ?
C26 C20 C21 C23 0.9(4) . . . . ?
C26 C25 C27 C28 178.8(3) . . . . ?
C27 C25 C26 C20 -179.6(3) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C27 C28 C29 C31 178.0(3) . . . . ?
C28 C6 C1 C2 176.7(3) 2_766 . . . ?
C28 C6 C1 C32 -2.9(4) 2_766 . . 2_766 ?
C28 C29 C30 C24 -0.8(5) . . . . ?
C28 C29 C31 C32 2.7(5) . . . . ?
C29 C31 C32 C1 0.5(5) . . . 2_766 ?
C30 C24 C25 C26 179.4(3) . . . . ?
C30 C24 C25 C27 -0.6(4) . . . . ?
C30 C29 C31 C32 -178.2(3) . . . . ?
C31 C29 C30 C24 -179.9(3) . . . . ?
C33 C23 C24 C25 -178.5(3) . . . . ?
C33 C23 C24 C30 2.3(5) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
C34 C33 C38 C37 -1.3(5) . . . . ?
C34 C33 C38 C39 179.5(4) . . . . ?
C34 C35 C36 C37 1.4(7) . . . . ?
C34 C35 C36 C41 -179.8(4) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C36 C37 C38 C33 1.2(6) . . . . ?
C36 C37 C38 C39 -179.7(4) . . . . ?
C38 C33 C34 C35 1.5(5) . . . . ?
C38 C33 C34 C40 178.6(4) . . . . ?
C40 C34 C35 C36 -178.7(4) . . . . ?
C41 C36 C37 C38 180.0(4) . . . . ?
C42 O1 C7 C3 -103.3(3) . . . . ?
C42 O1 C7 C8 81.3(4) . . . . ?
C42 C43 C44 C45 -172.5(3) . . . . ?
C46 O2 C8 C7 80.1(4) . . . . ?
C46 O2 C8 C9 -101.7(3) . . . . ?
C46 C47 C48 C49 177.9(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C2 C3 C7 -179.4(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 131 electrons were 
found in a volume of 371Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CHCl3] per Asymmetric Unit 
which account for 116 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.032 0.983 0.000 371 131 '2 CHCl3'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.533
_oxdiff_exptl_absorpt_empirical_full_min 0.306
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2223048'
loop_
_audit_author_name
_audit_author_address
'Lingling Li'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H108 O4, C7 H8'
_chemical_formula_sum            'C119 H116 O4'
_chemical_formula_weight         1610.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6954(2)
_cell_length_b                   15.6090(3)
_cell_length_c                   17.0505(4)
_cell_angle_alpha                103.9550(10)
_cell_angle_beta                 92.8870(10)
_cell_angle_gamma                99.0390(10)
_cell_volume                     2208.59(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.236
_cell_measurement_theta_min      2.962
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8768.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.343
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6137
_reflns_number_total             8079
_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 V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.394
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+0.5987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C63 \\sim C57-C59
 with sigma of 0.04
 C59-C60 \\sim C60-C61 \\sim C61-C62 \\sim C62-C63
 with sigma of 0.02
 C63-C61 \\sim C59-C63 \\sim C60-C62 \\sim C59-C61
 with sigma of 0.04
3. Restrained planarity
 C57, C59, C60, C61, C62, C63
 with sigma of 0.1
4. Rigid bond restraints
 C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, C57, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C58: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C57 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: C58(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C59(0.5) H59(0.5)
 C60(0.5) H60(0.5) C61(0.5) H61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5)
8.a Free rotating group:
 C57(C59,C60,C61,C62,C63)
8.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C17(H17A,H17B), C16(H16A,H16B), C11(H11A,
 H11B), C12(H12A,H12B)
8.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C29(H29), C7(H7), C41(H41), C26(H26), C25(H25), C21(H21), C49(H49),
 C48(H48), C51(H51), C42(H42), C52(H52), C24(H24), C4(H4), C39(H39), C1(H1),
 C38(H38), C2(H2), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
8.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C44(H44A,H44B,H44C), C18(H18A,H18B,H18C), C13(H13A,
 H13B,H13C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79341(13) 0.16613(7) 0.01101(6) 0.0301(3) Uani 1 1 d . . . . .
O2 O 1.10737(13) 0.23236(8) 0.00529(6) 0.0316(3) Uani 1 1 d . . . . .
C30 C 0.57590(16) 0.40783(10) 0.50871(9) 0.0196(3) Uani 1 1 d . . . . .
C28 C 0.57059(16) 0.33256(9) 0.36533(9) 0.0198(3) Uani 1 1 d . . . . .
C33 C 0.66280(17) 0.46895(10) 0.57650(9) 0.0211(3) Uani 1 1 d . . . . .
H33 H 0.762855 0.499346 0.569704 0.025 Uiso 1 1 calc R U . . .
C8 C 1.29572(17) 0.45151(10) 0.27726(9) 0.0212(3) Uani 1 1 d . . . . .
C36 C 0.36468(16) 0.38089(10) 0.59397(9) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.64492(16) 0.39166(10) 0.43510(9) 0.0206(3) Uani 1 1 d . . . . .
H29 H 0.747243 0.422834 0.433417 0.025 Uiso 1 1 calc R U . . .
C34 C 0.60961(17) 0.48670(10) 0.65212(9) 0.0206(3) Uani 1 1 d . . . . .
C22 C 0.64827(17) 0.31114(10) 0.29043(9) 0.0204(3) Uani 1 1 d . . . . .
C47 C 0.18635(17) 0.24177(10) 0.43696(9) 0.0214(3) Uani 1 1 d . . . . .
C6 C 1.04877(17) 0.35471(10) 0.21418(9) 0.0217(3) Uani 1 1 d . . . . .
C37 C 0.20766(17) 0.33786(10) 0.61101(9) 0.0216(3) Uani 1 1 d . . . . .
C7 C 1.14025(17) 0.41452(10) 0.28038(9) 0.0222(3) Uani 1 1 d . . . . .
H7 H 1.094284 0.430814 0.330007 0.027 Uiso 1 1 calc R U . . .
C41 C 0.03950(18) 0.21529(10) 0.64362(9) 0.0254(3) Uani 1 1 d . . . . .
H41 H 0.024909 0.155702 0.649697 0.030 Uiso 1 1 calc R U . . .
C3 C 1.36222(18) 0.42893(10) 0.20212(9) 0.0241(3) Uani 1 1 d . . . . .
C19 C 0.79789(18) 0.25838(10) 0.14745(9) 0.0243(3) Uani 1 1 d . . . . .
C31 C 0.42210(16) 0.36125(9) 0.51520(9) 0.0199(3) Uani 1 1 d . . . . .
C26 C 0.33104(17) 0.23347(10) 0.29274(9) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.224401 0.207560 0.292089 0.029 Uiso 1 1 calc R U . . .
C35 C 0.45534(17) 0.44229(10) 0.66071(9) 0.0220(3) Uani 1 1 d . . . . .
C23 C 0.56359(17) 0.25185(10) 0.21971(9) 0.0231(3) Uani 1 1 d . . . . .
C25 C 0.40092(18) 0.21764(10) 0.22322(9) 0.0251(3) Uani 1 1 d . . . . .
H25 H 0.340839 0.182670 0.174776 0.030 Uiso 1 1 calc R U . . .
C21 C 0.80521(17) 0.34429(10) 0.28649(9) 0.0217(3) Uani 1 1 d . . . . .
H21 H 0.861542 0.385517 0.333181 0.026 Uiso 1 1 calc R U . . .
C20 C 0.88399(17) 0.31998(10) 0.21733(9) 0.0222(3) Uani 1 1 d . . . . .
C49 C -0.09562(17) 0.21369(10) 0.41494(9) 0.0256(3) Uani 1 1 d . . . . .
H49 H -0.189795 0.237011 0.412461 0.031 Uiso 1 1 calc R U . . .
C40 C -0.08216(17) 0.26344(10) 0.65684(9) 0.0226(3) Uani 1 1 d . . . . .
C50 C -0.10351(17) 0.12142(10) 0.40172(9) 0.0226(3) Uani 1 1 d . . . . .
C48 C 0.04592(17) 0.27235(10) 0.43162(9) 0.0241(3) Uani 1 1 d . . . . .
H48 H 0.046733 0.334791 0.439553 0.029 Uiso 1 1 calc R U . . .
C51 C 0.03768(18) 0.09139(10) 0.40998(10) 0.0261(3) Uani 1 1 d . . . . .
H51 H 0.036749 0.029180 0.403852 0.031 Uiso 1 1 calc R U . . .
C32 C 0.34286(16) 0.30030(10) 0.44213(9) 0.0208(3) Uani 1 1 d . . . . .
C42 C 0.18198(17) 0.25196(10) 0.62176(9) 0.0247(3) Uani 1 1 d . . . . .
H42 H 0.263240 0.217401 0.614067 0.030 Uiso 1 1 calc R U . . .
C27 C 0.41349(17) 0.28891(10) 0.36871(9) 0.0210(3) Uani 1 1 d . . . . .
C9 C 1.03087(19) 0.26202(11) 0.07293(9) 0.0260(3) Uani 1 1 d . . . . .
C52 C 0.17927(17) 0.14990(10) 0.42687(10) 0.0254(3) Uani 1 1 d . . . . .
H52 H 0.273320 0.126998 0.431679 0.031 Uiso 1 1 calc R U . . .
C24 C 0.63953(18) 0.22739(11) 0.15002(9) 0.0263(3) Uani 1 1 d . . . . .
H24 H 0.581576 0.188312 0.102685 0.032 Uiso 1 1 calc R U . . .
C5 C 1.12055(18) 0.32747(10) 0.14097(9) 0.0238(3) Uani 1 1 d . . . . .
C4 C 1.27488(18) 0.36612(11) 0.13659(9) 0.0263(3) Uani 1 1 d . . . . .
H4 H 1.321792 0.349053 0.087367 0.032 Uiso 1 1 calc R U . . .
C39 C -0.05530(18) 0.35018(11) 0.64590(10) 0.0286(4) Uani 1 1 d . . . . .
H39 H -0.136074 0.385060 0.654012 0.034 Uiso 1 1 calc R U . . .
C1 C 1.60065(18) 0.53578(11) 0.25935(10) 0.0283(4) Uani 1 1 d . . . . .
H1 H 1.700100 0.565814 0.251250 0.034 Uiso 1 1 calc R U . . .
C53 C -0.25685(18) 0.05370(11) 0.37735(10) 0.0282(4) Uani 1 1 d . . . . .
C14 C 0.87816(19) 0.22903(11) 0.07634(9) 0.0266(3) Uani 1 1 d . . . . .
C38 C 0.08585(18) 0.38641(11) 0.62357(10) 0.0278(4) Uani 1 1 d . . . . .
H38 H 0.100205 0.445646 0.616630 0.033 Uiso 1 1 calc R U . . .
C43 C -0.23967(18) 0.22638(11) 0.68255(10) 0.0295(4) Uani 1 1 d . . . . .
C2 C 1.51669(18) 0.47438(11) 0.19627(10) 0.0297(4) Uani 1 1 d . . . . .
H2 H 1.561247 0.460570 0.145978 0.036 Uiso 1 1 calc R U . . .
C55 C -0.39874(19) 0.09960(12) 0.37122(12) 0.0384(4) Uani 1 1 d . . . . .
H55A H -0.407088 0.140421 0.423793 0.058 Uiso 1 1 calc R U . . .
H55B H -0.493848 0.054109 0.356034 0.058 Uiso 1 1 calc R U . . .
H55C H -0.386054 0.133634 0.329906 0.058 Uiso 1 1 calc R U . . .
C46 C -0.2445(2) 0.13230(13) 0.69506(13) 0.0426(5) Uani 1 1 d . . . . .
H46A H -0.345850 0.111945 0.713169 0.064 Uiso 1 1 calc R U . . .
H46B H -0.160735 0.133582 0.736236 0.064 Uiso 1 1 calc R U . . .
H46C H -0.229836 0.091045 0.643787 0.064 Uiso 1 1 calc R U . . .
C45 C -0.3687(2) 0.22247(13) 0.61660(12) 0.0411(5) Uani 1 1 d . . . . .
H45A H -0.349351 0.182663 0.565482 0.062 Uiso 1 1 calc R U . . .
H45B H -0.369001 0.282776 0.609155 0.062 Uiso 1 1 calc R U . . .
H45C H -0.470293 0.199487 0.632947 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8050(2) 0.07569(12) 0.01366(11) 0.0418(5) Uani 1 1 d . . . . .
H15A H 0.774917 0.065358 0.066287 0.050 Uiso 1 1 calc R U . . .
H15B H 0.914018 0.065742 0.007824 0.050 Uiso 1 1 calc R U . . .
C10 C 1.0698(2) 0.27009(14) -0.06130(11) 0.0415(5) Uani 1 1 d . . . . .
H10A H 1.094983 0.336326 -0.043249 0.050 Uiso 1 1 calc R U . . .
H10B H 0.956382 0.252790 -0.078400 0.050 Uiso 1 1 calc R U . . .
C54 C -0.2811(2) -0.00152(12) 0.44043(12) 0.0395(4) Uani 1 1 d . . . . .
H54A H -0.195124 -0.035074 0.441720 0.059 Uiso 1 1 calc R U . . .
H54B H -0.380486 -0.043518 0.425759 0.059 Uiso 1 1 calc R U . . .
H54C H -0.283127 0.038777 0.494083 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7395(3) 0.01845(13) -0.13908(11) 0.0457(5) Uani 1 1 d . . . . .
H17A H 0.655494 -0.019358 -0.179821 0.055 Uiso 1 1 calc R U . . .
H17B H 0.744309 0.081228 -0.142478 0.055 Uiso 1 1 calc R U . . .
C56 C -0.2473(2) -0.00943(13) 0.29438(12) 0.0443(5) Uani 1 1 d . . . . .
H56A H -0.232313 0.025425 0.253784 0.066 Uiso 1 1 calc R U . . .
H56B H -0.344466 -0.053239 0.278884 0.066 Uiso 1 1 calc R U . . .
H56C H -0.158925 -0.040878 0.297364 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6968(3) 0.01198(13) -0.05506(11) 0.0460(5) Uani 1 1 d . . . . .
H16A H 0.589097 0.024125 -0.048860 0.055 Uiso 1 1 calc R U . . .
H16B H 0.697149 -0.050116 -0.050761 0.055 Uiso 1 1 calc R U . . .
C44 C -0.2714(2) 0.28847(15) 0.76213(12) 0.0515(5) Uani 1 1 d . . . . .
H44A H -0.371268 0.263939 0.779223 0.077 Uiso 1 1 calc R U . . .
H44B H -0.276178 0.348074 0.753972 0.077 Uiso 1 1 calc R U . . .
H44C H -0.187112 0.293158 0.804121 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8932(3) -0.01023(16) -0.16047(14) 0.0596(6) Uani 1 1 d . . . . .
H18A H 0.907844 -0.010113 -0.217064 0.089 Uiso 1 1 calc R U . . .
H18B H 0.892715 -0.070748 -0.153425 0.089 Uiso 1 1 calc R U . . .
H18C H 0.978874 0.031563 -0.124814 0.089 Uiso 1 1 calc R U . . .
C11 C 1.1596(3) 0.23772(18) -0.13126(13) 0.0611(6) Uani 1 1 d . . . . .
H11A H 1.130101 0.171630 -0.149000 0.073 Uiso 1 1 calc R U . . .
H11B H 1.124777 0.261752 -0.176534 0.073 Uiso 1 1 calc R U . . .
C12 C 1.3324(3) 0.2601(3) -0.1191(2) 0.0960(11) Uani 1 1 d . . . . .
H12A H 1.372955 0.256804 -0.172773 0.115 Uiso 1 1 calc R U . . .
H12B H 1.362150 0.322955 -0.086603 0.115 Uiso 1 1 calc R U . . .
C13 C 1.4102(4) 0.2034(3) -0.07902(19) 0.1011(11) Uani 1 1 d . . . . .
H13A H 1.384066 0.140955 -0.111046 0.152 Uiso 1 1 calc R U . . .
H13B H 1.375000 0.207901 -0.024703 0.152 Uiso 1 1 calc R U . . .
H13C H 1.523684 0.223286 -0.074489 0.152 Uiso 1 1 calc R U . . .
C58 C 0.8669(9) 0.4664(6) -0.0202(5) 0.0697(16) Uani 0.5 1 d . U P A -1
C57 C 0.6973(4) 0.4279(4) -0.0314(4) 0.103(2) Uani 0.5 1 d DG U P A -1
H57A H 0.679154 0.377225 -0.006420 0.154 Uiso 0.5 1 calc R U P A -1
H57B H 0.662996 0.407096 -0.089465 0.154 Uiso 0.5 1 calc R U P A -1
H57C H 0.638114 0.473840 -0.005583 0.154 Uiso 0.5 1 calc R U P A -1
C59 C 0.9534(6) 0.4846(4) 0.0561(3) 0.106(3) Uani 0.5 1 d DG U P A -1
H59 H 0.901736 0.471510 0.100650 0.127 Uiso 0.5 1 calc R U P A -1
C60 C 1.1104(6) 0.5207(5) 0.0678(4) 0.122(3) Uani 0.5 1 d DG U P A -1
H60 H 1.165624 0.532303 0.119838 0.146 Uiso 0.5 1 calc R U P A -1
C61 C 1.1874(4) 0.5402(5) 0.0031(4) 0.102(3) Uani 0.5 1 d DG U P A -1
H61 H 1.295596 0.565302 0.010651 0.123 Uiso 0.5 1 calc R U P A -1
C62 C 1.1060(4) 0.5228(4) -0.0723(4) 0.0678(16) Uani 0.5 1 d DG U P A -1
H62 H 1.158593 0.535745 -0.116720 0.081 Uiso 0.5 1 calc R U P A -1
C63 C 0.9486(4) 0.4868(3) -0.0836(3) 0.0471(11) Uani 0.5 1 d DG U P A -1
H63 H 0.894555 0.475591 -0.135857 0.057 Uiso 0.5 1 calc R U P A -1


_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 C14 1.3821(18) . ?
O1 C15 1.442(2) . ?
O2 C9 1.3797(18) . ?
O2 C10 1.445(2) . ?
C30 C33 1.404(2) . ?
C30 C29 1.404(2) . ?
C30 C31 1.4414(19) . ?
C28 C29 1.375(2) . ?
C28 C22 1.467(2) . ?
C28 C27 1.4381(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(2) . ?
C8 C34 1.466(2) 2_766 ?
C8 C7 1.393(2) . ?
C8 C3 1.422(2) . ?
C36 C37 1.4985(19) . ?
C36 C31 1.437(2) . ?
C36 C35 1.407(2) . ?
C29 H29 0.9500 . ?
C34 C35 1.442(2) . ?
C22 C23 1.418(2) . ?
C22 C21 1.392(2) . ?
C47 C48 1.386(2) . ?
C47 C32 1.5010(19) . ?
C47 C52 1.393(2) . ?
C6 C7 1.395(2) . ?
C6 C20 1.459(2) . ?
C6 C5 1.426(2) . ?
C37 C42 1.382(2) . ?
C37 C38 1.392(2) . ?
C7 H7 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.388(2) . ?
C41 C42 1.389(2) . ?
C3 C4 1.392(2) . ?
C3 C2 1.437(2) . ?
C19 C20 1.427(2) . ?
C19 C24 1.393(2) . ?
C19 C14 1.444(2) . ?
C31 C32 1.438(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.347(2) . ?
C26 C27 1.453(2) . ?
C35 C1 1.451(2) 2_766 ?
C23 C25 1.441(2) . ?
C23 C24 1.390(2) . ?
C25 H25 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.397(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(2) . ?
C49 C48 1.385(2) . ?
C40 C39 1.396(2) . ?
C40 C43 1.529(2) . ?
C50 C51 1.393(2) . ?
C50 C53 1.535(2) . ?
C48 H48 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.385(2) . ?
C32 C27 1.407(2) . ?
C42 H42 0.9500 . ?
C9 C5 1.444(2) . ?
C9 C14 1.356(2) . ?
C52 H52 0.9500 . ?
C24 H24 0.9500 . ?
C5 C4 1.396(2) . ?
C4 H4 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.380(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.346(2) . ?
C53 C55 1.532(2) . ?
C53 C54 1.535(2) . ?
C53 C56 1.531(2) . ?
C38 H38 0.9500 . ?
C43 C46 1.529(2) . ?
C43 C45 1.531(2) . ?
C43 C44 1.531(3) . ?
C2 H2 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.488(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.521(3) . ?
C17 C18 1.509(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.480(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.463(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C58 C57 1.486(7) . ?
C58 C59 1.412(8) . ?
C58 C63 1.395(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.3776 . ?
C60 H60 0.9500 . ?
C60 C61 1.3897 . ?
C61 H61 0.9500 . ?
C61 C62 1.3814 . ?
C62 H62 0.9500 . ?
C62 C63 1.3802 . ?
C63 H63 0.9500 . ?

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
C14 O1 C15 112.16(12) . . ?
C9 O2 C10 113.35(13) . . ?
C33 C30 C31 120.88(13) . . ?
C29 C30 C33 118.04(13) . . ?
C29 C30 C31 121.06(13) . . ?
C29 C28 C22 122.18(13) . . ?
C29 C28 C27 117.51(13) . . ?
C27 C28 C22 120.26(13) . . ?
C30 C33 H33 118.6 . . ?
C34 C33 C30 122.90(13) . . ?
C34 C33 H33 118.6 . . ?
C7 C8 C34 122.30(13) . 2_766 ?
C7 C8 C3 118.06(13) . . ?
C3 C8 C34 119.63(13) . 2_766 ?
C31 C36 C37 123.07(13) . . ?
C35 C36 C37 115.77(13) . . ?
C35 C36 C31 121.16(13) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 C30 122.72(13) . . ?
C28 C29 H29 118.6 . . ?
C33 C34 C8 122.08(13) . 2_766 ?
C33 C34 C35 117.78(13) . . ?
C35 C34 C8 120.15(13) . 2_766 ?
C23 C22 C28 119.46(13) . . ?
C21 C22 C28 122.44(13) . . ?
C21 C22 C23 118.05(13) . . ?
C48 C47 C32 123.20(13) . . ?
C48 C47 C52 117.34(13) . . ?
C52 C47 C32 118.97(13) . . ?
C7 C6 C20 122.47(13) . . ?
C7 C6 C5 118.08(13) . . ?
C5 C6 C20 119.45(13) . . ?
C42 C37 C36 121.66(13) . . ?
C42 C37 C38 117.51(13) . . ?
C38 C37 C36 120.59(13) . . ?
C8 C7 C6 123.19(14) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.70(14) . . ?
C42 C41 H41 119.2 . . ?
C8 C3 C2 118.17(14) . . ?
C4 C3 C8 119.36(14) . . ?
C4 C3 C2 122.44(14) . . ?
C20 C19 C14 118.96(14) . . ?
C24 C19 C20 119.18(14) . . ?
C24 C19 C14 121.85(14) . . ?
C36 C31 C30 116.42(13) . . ?
C36 C31 C32 127.12(13) . . ?
C32 C31 C30 116.46(13) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.13(14) . . ?
C27 C26 H26 118.9 . . ?
C36 C35 C34 120.83(13) . . ?
C36 C35 C1 122.28(13) . 2_766 ?
C34 C35 C1 116.88(13) . 2_766 ?
C22 C23 C25 118.36(13) . . ?
C24 C23 C22 119.52(14) . . ?
C24 C23 C25 122.11(14) . . ?
C26 C25 C23 122.33(14) . . ?
C26 C25 H25 118.8 . . ?
C23 C25 H25 118.8 . . ?
C22 C21 H21 118.3 . . ?
C22 C21 C20 123.30(14) . . ?
C20 C21 H21 118.3 . . ?
C19 C20 C6 119.42(13) . . ?
C21 C20 C6 122.76(13) . . ?
C21 C20 C19 117.82(13) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.75(14) . . ?
C41 C40 C39 116.80(13) . . ?
C41 C40 C43 123.44(14) . . ?
C39 C40 C43 119.77(14) . . ?
C49 C50 C51 116.61(13) . . ?
C49 C50 C53 123.36(13) . . ?
C51 C50 C53 120.02(13) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.32(14) . . ?
C49 C48 H48 119.3 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.69(14) . . ?
C52 C51 H51 119.2 . . ?
C31 C32 C47 124.78(13) . . ?
C27 C32 C47 114.49(13) . . ?
C27 C32 C31 120.68(13) . . ?
C37 C42 C41 121.16(14) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C28 C27 C26 116.86(13) . . ?
C32 C27 C28 121.37(13) . . ?
C32 C27 C26 121.77(13) . . ?
O2 C9 C5 117.58(13) . . ?
C14 C9 O2 121.24(14) . . ?
C14 C9 C5 121.15(14) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.20(14) . . ?
C51 C52 H52 119.4 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.06(14) . . ?
C23 C24 H24 119.0 . . ?
C6 C5 C9 119.20(14) . . ?
C4 C5 C6 119.01(14) . . ?
C4 C5 C9 121.77(13) . . ?
C3 C4 C5 122.04(14) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C40 C39 H39 119.2 . . ?
C38 C39 C40 121.52(14) . . ?
C38 C39 H39 119.2 . . ?
C35 C1 H1 118.8 2_766 . ?
C2 C1 C35 122.34(14) . 2_766 ?
C2 C1 H1 118.8 . . ?
C55 C53 C50 112.20(13) . . ?
C55 C53 C54 108.72(14) . . ?
C54 C53 C50 109.46(13) . . ?
C56 C53 C50 109.20(13) . . ?
C56 C53 C55 108.11(14) . . ?
C56 C53 C54 109.09(15) . . ?
O1 C14 C19 117.60(13) . . ?
C9 C14 O1 120.74(14) . . ?
C9 C14 C19 121.66(14) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.30(15) . . ?
C39 C38 H38 119.3 . . ?
C40 C43 C45 108.95(13) . . ?
C40 C43 C44 109.53(14) . . ?
C46 C43 C40 112.15(13) . . ?
C46 C43 C45 108.64(14) . . ?
C46 C43 C44 108.52(15) . . ?
C44 C43 C45 108.99(15) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 C3 122.51(14) . . ?
C1 C2 H2 118.7 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C15 H15A 110.0 . . ?
O1 C15 H15B 110.0 . . ?
O1 C15 C16 108.27(15) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 C11 110.68(17) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H17A C17 H17B 107.6 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C18 C17 C16 114.07(18) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C15 C16 C17 114.18(16) . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C12 C11 C10 118.0(2) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C11 116.0(3) . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C59 C58 C57 121.1(5) . . ?
C63 C58 C57 122.3(5) . . ?
C63 C58 C59 116.6(5) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.1(3) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.5 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4 . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.7(3) . . ?
C62 C63 H63 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
O1 C15 C16 C17 63.3(2) . . . . ?
O2 C9 C5 C6 -175.31(13) . . . . ?
O2 C9 C5 C4 5.9(2) . . . . ?
O2 C9 C14 O1 -1.7(2) . . . . ?
O2 C9 C14 C19 178.79(14) . . . . ?
O2 C10 C11 C12 -61.6(3) . . . . ?
C30 C33 C34 C8 177.90(14) . . . 2_766 ?
C30 C33 C34 C35 -2.1(2) . . . . ?
C30 C31 C32 C47 176.46(13) . . . . ?
C30 C31 C32 C27 -0.9(2) . . . . ?
C28 C22 C23 C25 2.7(2) . . . . ?
C28 C22 C23 C24 -176.28(14) . . . . ?
C28 C22 C21 C20 175.59(14) . . . . ?
C33 C30 C29 C28 179.42(14) . . . . ?
C33 C30 C31 C36 -0.1(2) . . . . ?
C33 C30 C31 C32 179.84(13) . . . . ?
C33 C34 C35 C36 1.8(2) . . . . ?
C33 C34 C35 C1 -178.06(14) . . . 2_766 ?
C8 C34 C35 C36 -178.23(14) 2_766 . . . ?
C8 C34 C35 C1 1.9(2) 2_766 . . 2_766 ?
C8 C3 C4 C5 3.2(2) . . . . ?
C8 C3 C2 C1 1.2(2) . . . . ?
C36 C37 C42 C41 175.02(14) . . . . ?
C36 C37 C38 C39 -174.58(15) . . . . ?
C36 C31 C32 C47 -3.6(2) . . . . ?
C36 C31 C32 C27 179.08(14) . . . . ?
C29 C30 C33 C34 -176.99(14) . . . . ?
C29 C30 C31 C36 178.14(13) . . . . ?
C29 C30 C31 C32 -1.9(2) . . . . ?
C29 C28 C22 C23 -177.96(14) . . . . ?
C29 C28 C22 C21 4.5(2) . . . . ?
C29 C28 C27 C26 174.16(13) . . . . ?
C29 C28 C27 C32 -5.2(2) . . . . ?
C34 C8 C7 C6 -179.14(14) 2_766 . . . ?
C34 C8 C3 C4 176.18(14) 2_766 . . . ?
C34 C8 C3 C2 -5.7(2) 2_766 . . . ?
C22 C28 C29 C30 -175.29(13) . . . . ?
C22 C28 C27 C26 -8.1(2) . . . . ?
C22 C28 C27 C32 172.53(13) . . . . ?
C22 C23 C25 C26 -6.1(2) . . . . ?
C22 C23 C24 C19 0.9(2) . . . . ?
C22 C21 C20 C6 -179.55(14) . . . . ?
C22 C21 C20 C19 0.3(2) . . . . ?
C47 C32 C27 C28 -173.10(13) . . . . ?
C47 C32 C27 C26 7.6(2) . . . . ?
C6 C5 C4 C3 1.5(2) . . . . ?
C37 C36 C31 C30 -179.66(13) . . . . ?
C37 C36 C31 C32 0.4(2) . . . . ?
C37 C36 C35 C34 178.87(13) . . . . ?
C37 C36 C35 C1 -1.3(2) . . . 2_766 ?
C7 C8 C3 C4 -4.8(2) . . . . ?
C7 C8 C3 C2 173.35(14) . . . . ?
C7 C6 C20 C19 -179.48(14) . . . . ?
C7 C6 C20 C21 0.4(2) . . . . ?
C7 C6 C5 C9 176.76(14) . . . . ?
C7 C6 C5 C4 -4.4(2) . . . . ?
C41 C40 C39 C38 -0.4(2) . . . . ?
C41 C40 C43 C46 2.2(2) . . . . ?
C41 C40 C43 C45 -118.07(17) . . . . ?
C41 C40 C43 C44 122.79(18) . . . . ?
C3 C8 C7 C6 1.9(2) . . . . ?
C31 C30 C33 C34 1.3(2) . . . . ?
C31 C30 C29 C28 1.1(2) . . . . ?
C31 C36 C37 C42 78.77(19) . . . . ?
C31 C36 C37 C38 -106.90(18) . . . . ?
C31 C36 C35 C34 -0.6(2) . . . . ?
C31 C36 C35 C1 179.16(14) . . . 2_766 ?
C31 C32 C27 C28 4.5(2) . . . . ?
C31 C32 C27 C26 -174.85(13) . . . . ?
C35 C36 C37 C42 -100.73(17) . . . . ?
C35 C36 C37 C38 73.60(19) . . . . ?
C35 C36 C31 C30 -0.2(2) . . . . ?
C35 C36 C31 C32 179.88(14) . . . . ?
C35 C1 C2 C3 3.0(3) 2_766 . . . ?
C23 C22 C21 C20 -2.0(2) . . . . ?
C25 C26 C27 C28 4.9(2) . . . . ?
C25 C26 C27 C32 -175.70(14) . . . . ?
C25 C23 C24 C19 -178.03(15) . . . . ?
C21 C22 C23 C25 -179.69(14) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?
C20 C6 C7 C8 -176.94(14) . . . . ?
C20 C6 C5 C9 -3.5(2) . . . . ?
C20 C6 C5 C4 175.27(14) . . . . ?
C20 C19 C24 C23 -2.5(2) . . . . ?
C20 C19 C14 O1 177.00(14) . . . . ?
C20 C19 C14 C9 -3.5(2) . . . . ?
C49 C50 C51 C52 -2.8(2) . . . . ?
C49 C50 C53 C55 -1.2(2) . . . . ?
C49 C50 C53 C54 -122.01(17) . . . . ?
C49 C50 C53 C56 118.63(17) . . . . ?
C40 C41 C42 C37 -1.0(2) . . . . ?
C40 C39 C38 C37 0.0(3) . . . . ?
C50 C49 C48 C47 -0.9(2) . . . . ?
C50 C51 C52 C47 0.5(2) . . . . ?
C48 C47 C32 C31 81.2(2) . . . . ?
C48 C47 C32 C27 -101.36(17) . . . . ?
C48 C47 C52 C51 1.7(2) . . . . ?
C48 C49 C50 C51 3.0(2) . . . . ?
C48 C49 C50 C53 -175.65(15) . . . . ?
C51 C50 C53 C55 -179.83(15) . . . . ?
C51 C50 C53 C54 59.38(19) . . . . ?
C51 C50 C53 C56 -60.0(2) . . . . ?
C32 C47 C48 C49 170.33(14) . . . . ?
C32 C47 C52 C51 -170.49(14) . . . . ?
C42 C37 C38 C39 0.0(2) . . . . ?
C42 C41 C40 C39 0.9(2) . . . . ?
C42 C41 C40 C43 -178.77(15) . . . . ?
C27 C28 C29 C30 2.4(2) . . . . ?
C27 C28 C22 C23 4.4(2) . . . . ?
C27 C28 C22 C21 -173.10(14) . . . . ?
C27 C26 C25 C23 2.2(2) . . . . ?
C9 O2 C10 C11 178.24(16) . . . . ?
C9 C5 C4 C3 -179.67(15) . . . . ?
C52 C47 C48 C49 -1.5(2) . . . . ?
C52 C47 C32 C31 -107.07(17) . . . . ?
C52 C47 C32 C27 70.39(18) . . . . ?
C24 C19 C20 C6 -178.20(14) . . . . ?
C24 C19 C20 C21 1.9(2) . . . . ?
C24 C19 C14 O1 -2.2(2) . . . . ?
C24 C19 C14 C9 177.37(16) . . . . ?
C24 C23 C25 C26 172.82(15) . . . . ?
C5 C6 C7 C8 2.7(2) . . . . ?
C5 C6 C20 C19 0.8(2) . . . . ?
C5 C6 C20 C21 -179.28(14) . . . . ?
C5 C9 C14 O1 -179.75(14) . . . . ?
C5 C9 C14 C19 0.7(2) . . . . ?
C4 C3 C2 C1 179.32(16) . . . . ?
C39 C40 C43 C46 -177.46(15) . . . . ?
C39 C40 C43 C45 62.22(19) . . . . ?
C39 C40 C43 C44 -56.9(2) . . . . ?
C53 C50 C51 C52 175.90(14) . . . . ?
C14 O1 C15 C16 174.50(14) . . . . ?
C14 C19 C20 C6 2.6(2) . . . . ?
C14 C19 C20 C21 -177.27(14) . . . . ?
C14 C19 C24 C23 176.61(15) . . . . ?
C14 C9 C5 C6 2.8(2) . . . . ?
C14 C9 C5 C4 -175.96(15) . . . . ?
C38 C37 C42 C41 0.5(2) . . . . ?
C43 C40 C39 C38 179.29(15) . . . . ?
C2 C3 C4 C5 -174.92(15) . . . . ?
C15 O1 C14 C19 -91.93(17) . . . . ?
C15 O1 C14 C9 88.53(19) . . . . ?
C10 O2 C9 C5 -104.61(17) . . . . ?
C10 O2 C9 C14 77.3(2) . . . . ?
C10 C11 C12 C13 80.6(4) . . . . ?
C18 C17 C16 C15 65.9(2) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C57 C58 C59 C60 -179.7(4) . . . . ?
C57 C58 C63 C62 179.8(4) . . . . ?
C59 C58 C63 C62 0.0(7) . . . . ?
C59 C60 C61 C62 -0.2 . . . . ?
C60 C61 C62 C63 0.4 . . . . ?
C61 C62 C63 C58 -0.3(4) . . . . ?
C63 C58 C59 C60 0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
