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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mm
_database_code_depnum_ccdc_archive 'CCDC 2257089'
loop_
_audit_author_name
_audit_author_address
'Menghua Xu'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H40 O5'
_chemical_formula_sum            'C31 H40 O5'
_chemical_formula_weight         492.63
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5453(7)
_cell_length_b                   11.8954(8)
_cell_length_c                   13.9574(10)
_cell_angle_alpha                109.552(2)
_cell_angle_beta                 107.835(2)
_cell_angle_gamma                90.633(2)
_cell_volume                     1410.21(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.160
_cell_measurement_theta_min      2.260
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.5862
_exptl_absorpt_correction_T_min  0.4562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 20486 reflections, Rint = 0.0732
 (10991 with I > 3sig(I), Rint = 0.0523)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.2683
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            9940
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.794
_reflns_Friedel_fraction_max     0.751
_reflns_number_gt                5665
_reflns_number_total             9940
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 1762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9940
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.017
_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)+(0.1124P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C25(H25), C33(H33), C39(H39), C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C51(H51), C55(H55), C8(H8), C32(H32), C45(H45), C28(H28), C49(H49),
 C48(H48), C31(H31), C46(H46), C47(H47), C30(H30), C29(H29)
3.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C35(H35A,H35B,H35C), C4(H4A,H4B,H4C), C61(H61A,H61B,
 H61C), C14(H14A,H14B,H14C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C34(H34A,H34B,
 H34C), C63(H63A,H63B,H63C), C57(H57A,H57B,H57C), C12(H12A,H12B,H12C), C59(H59A,
 H59B,H59C), C58(H58A,H58B,H58C), C41(H41A,H41B,H41C), C20(H20A,H20B,H20C),
 C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C21(H21A,H21B,
 H21C), C40(H40A,H40B,H40C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O10(H10A)
;
_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 0.5004(3) 0.5656(3) 0.3956(3) 0.0307(9) Uani 1 1 d . U . . .
H1 H 0.509728 0.532129 0.441136 0.046 Uiso 1 1 calc GR . . . .
O2 O 0.4064(3) 0.2444(3) -0.0888(3) 0.0273(9) Uani 1 1 d . U . . .
O10 O 0.9148(3) 1.0483(3) 1.3897(3) 0.0314(9) Uani 1 1 d . U . . .
H10A H 0.983855 1.024350 1.429095 0.047 Uiso 1 1 calc GR . . . .
O7 O 0.8274(4) 0.4786(3) 0.7021(3) 0.0329(9) Uani 1 1 d . U . . .
O9 O 0.5970(3) 0.7466(3) 0.8955(3) 0.0330(10) Uani 1 1 d . U . . .
O3 O 0.4110(3) 0.1699(3) -0.2597(3) 0.0336(9) Uani 1 1 d . U . . .
O4 O -0.0046(4) -0.0188(3) -0.2906(3) 0.0321(9) Uani 1 1 d . U . . .
O5 O 0.0844(4) 0.0480(3) -0.3974(3) 0.0367(9) Uani 1 1 d . U . . .
O6 O 0.6326(4) 0.5313(3) 0.5933(3) 0.0375(10) Uani 1 1 d . U . . .
O8 O 0.4445(4) 0.6686(3) 0.7210(3) 0.0393(11) Uani 1 1 d . U . . .
C10 C 0.4905(5) 0.4020(4) 0.1214(4) 0.0230(11) Uani 1 1 d . U . . .
H10 H 0.545139 0.403715 0.075199 0.028 Uiso 1 1 calc R . . . .
C51 C 0.6936(5) 0.8977(4) 1.1093(4) 0.0249(12) Uani 1 1 d . U . . .
H51 H 0.599039 0.899994 1.061711 0.030 Uiso 1 1 calc R . . . .
C22 C 0.0883(5) 0.0528(4) -0.3074(4) 0.0279(12) Uani 1 1 d . U . . .
C55 C 0.9262(5) 0.8158(4) 1.1408(4) 0.0260(12) Uani 1 1 d . U . . .
H55 H 0.990410 0.762073 1.115205 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3655(5) 0.3172(4) 0.0813(4) 0.0239(11) Uani 1 1 d . U . . .
C8 C 0.2876(5) 0.3142(4) 0.1505(4) 0.0264(12) Uani 1 1 d . U . . .
H8 H 0.204569 0.254733 0.125185 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3320(5) 0.1815(5) -0.1930(4) 0.0302(13) Uani 1 1 d . U . . .
C38 C 0.5784(5) 0.6780(5) 0.7932(4) 0.0303(13) Uani 1 1 d . U . . .
C36 C 0.7158(5) 0.5439(5) 0.6837(4) 0.0300(13) Uani 1 1 d . U . . .
C37 C 0.6995(5) 0.6234(5) 0.7828(4) 0.0300(13) Uani 1 1 d . U . . .
C5 C 0.5377(5) 0.4831(4) 0.2248(4) 0.0247(12) Uani 1 1 d . U . . .
C6 C 0.4557(5) 0.4772(4) 0.2911(4) 0.0260(11) Uani 1 1 d . U . . .
C50 C 0.7853(5) 0.8143(4) 1.0689(4) 0.0224(12) Uani 1 1 d . U . . .
C52 C 0.7365(5) 0.9763(4) 1.2156(4) 0.0246(12) Uani 1 1 d . U . . .
C17 C 0.1961(5) 0.1302(5) -0.2067(4) 0.0291(13) Uani 1 1 d . U . . .
C44 C 0.9613(5) 0.6355(5) 0.9220(4) 0.0266(12) Uani 1 1 d . U . . .
C54 C 0.9755(5) 0.8926(4) 1.2478(4) 0.0256(12) Uani 1 1 d . U . . .
C7 C 0.3283(5) 0.3964(4) 0.2559(4) 0.0251(11) Uani 1 1 d . U . . .
C53 C 0.8775(5) 0.9698(4) 1.2831(4) 0.0246(12) Uani 1 1 d . U . . .
C42 C 0.7408(5) 0.7378(4) 0.9585(4) 0.0261(12) Uani 1 1 d . U . . .
C1 C 0.6746(5) 0.5769(4) 0.2655(4) 0.0265(12) Uani 1 1 d . U . . .
C43 C 0.8059(5) 0.6633(4) 0.8914(4) 0.0256(12) Uani 1 1 d . U . . .
C60 C 0.6341(5) 1.0661(4) 1.2523(4) 0.0267(12) Uani 1 1 d . U . . .
C11 C 0.2314(5) 0.3943(5) 0.3264(4) 0.0295(12) Uani 1 1 d . U . . .
C16 C 0.1826(5) 0.1702(5) -0.0996(4) 0.0282(12) Uani 1 1 d . U . . .
C56 C 1.1335(5) 0.8885(4) 1.3212(4) 0.0264(12) Uani 1 1 d . U . . .
C27 C 0.0472(5) 0.1459(5) -0.0734(4) 0.0331(13) Uani 1 1 d . U . . .
C62 C 0.7088(6) 1.1958(5) 1.2842(5) 0.0373(15) Uani 1 1 d . U . . .
H62A H 0.801682 1.211069 1.344234 0.056 Uiso 1 1 calc GR . . . .
H62B H 0.641998 1.253519 1.306170 0.056 Uiso 1 1 calc GR . . . .
H62C H 0.729813 1.204586 1.222489 0.056 Uiso 1 1 calc GR . . . .
C35 C 0.9246(6) 0.2961(5) 0.6454(5) 0.0404(15) Uani 1 1 d . U . . .
H35A H 1.014086 0.328025 0.708711 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.949515 0.236891 0.586722 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.850278 0.257395 0.663611 0.061 Uiso 1 1 calc GR . . . .
C4 C 0.7924(5) 0.5625(5) 0.3630(5) 0.0353(14) Uani 1 1 d . U . . .
H4A H 0.751117 0.574987 0.421515 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.879484 0.622026 0.387423 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.821511 0.481426 0.342279 0.053 Uiso 1 1 calc GR . . . .
C61 C 0.4852(5) 1.0493(5) 1.1620(4) 0.0333(14) Uani 1 1 d . U . . .
H61A H 0.503575 1.061377 1.100521 0.050 Uiso 1 1 calc GR . . . .
H61B H 0.422293 1.108143 1.188664 0.050 Uiso 1 1 calc GR . . . .
H61C H 0.435054 0.967850 1.139260 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.0383(6) 0.0612(5) -0.0265(5) 0.0423(15) Uani 1 1 d . U . . .
H32 H 0.118072 0.015696 -0.011934 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3174(5) 0.3576(5) 0.4219(5) 0.0385(14) Uani 1 1 d . U . . .
H14A H 0.367271 0.287640 0.396357 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.248203 0.337115 0.454660 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.391473 0.424665 0.475534 0.058 Uiso 1 1 calc GR . . . .
C25 C -0.1295(5) -0.0970(5) -0.3812(4) 0.0325(14) Uani 1 1 d . U . . .
H25 H -0.099051 -0.131278 -0.446601 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3118(5) 0.2403(4) -0.0298(4) 0.0249(12) Uani 1 1 d . U . . .
C2 C 0.6310(6) 0.7062(5) 0.2947(5) 0.0379(15) Uani 1 1 d . U . . .
H2A H 0.561367 0.715387 0.230453 0.057 Uiso 1 1 calc GR . . . .
H2B H 0.720072 0.764421 0.321847 0.057 Uiso 1 1 calc GR . . . .
H2C H 0.583900 0.720527 0.350347 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.8633(6) 0.3967(5) 0.6106(5) 0.0362(14) Uani 1 1 d . U . . .
H33 H 0.770890 0.364647 0.546863 0.043 Uiso 1 1 calc R . . . .
C45 C 1.0705(5) 0.6968(6) 0.9047(5) 0.0401(15) Uani 1 1 d . U . . .
H45 H 1.045161 0.755684 0.872351 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7482(5) 0.5601(5) 0.1784(4) 0.0347(14) Uani 1 1 d . U . . .
H3A H 0.780443 0.479999 0.159420 0.052 Uiso 1 1 calc GR . . . .
H3B H 0.834355 0.621417 0.206118 0.052 Uiso 1 1 calc GR . . . .
H3C H 0.676697 0.568236 0.114368 0.052 Uiso 1 1 calc GR . . . .
C28 C -0.0717(5) 0.2071(5) -0.0979(5) 0.0396(15) Uani 1 1 d . U . . .
H28 H -0.067453 0.264608 -0.130807 0.047 Uiso 1 1 calc R . . . .
C34 C 0.9718(6) 0.4633(6) 0.5843(5) 0.0440(16) Uani 1 1 d . U . . .
H34A H 0.929181 0.532040 0.568093 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.993631 0.409336 0.521536 0.066 Uiso 1 1 calc GR . . . .
H34C H 1.063635 0.491990 0.645965 0.066 Uiso 1 1 calc GR . . . .
C63 C 0.5969(5) 1.0527(5) 1.3468(4) 0.0374(14) Uani 1 1 d . U . . .
H63A H 0.551466 0.970191 1.326593 0.056 Uiso 1 1 calc GR . . . .
H63B H 0.527284 1.109022 1.365869 0.056 Uiso 1 1 calc GR . . . .
H63C H 0.687891 1.070101 1.408647 0.056 Uiso 1 1 calc GR . . . .
C49 C 0.9999(6) 0.5501(5) 0.9687(5) 0.0406(14) Uani 1 1 d . U . . .
H49 H 0.925952 0.507019 0.980216 0.049 Uiso 1 1 calc R . . . .
C57 C 1.2205(5) 0.8077(5) 1.2552(5) 0.0373(15) Uani 1 1 d . U . . .
H57A H 1.165437 0.726806 1.217124 0.056 Uiso 1 1 calc GR . . . .
H57B H 1.317808 0.803460 1.303499 0.056 Uiso 1 1 calc GR . . . .
H57C H 1.233700 0.841315 1.202857 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.0928(5) 0.2983(5) 0.2623(5) 0.0380(14) Uani 1 1 d . U . . .
H12A H 0.038285 0.311625 0.195827 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.028315 0.304789 0.306171 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.124247 0.217846 0.244314 0.057 Uiso 1 1 calc GR . . . .
C59 C 1.1222(6) 0.8351(5) 1.4036(5) 0.0391(14) Uani 1 1 d . U . . .
H59A H 1.068109 0.884918 1.448112 0.059 Uiso 1 1 calc GR . . . .
H59B H 1.222088 0.832418 1.449579 0.059 Uiso 1 1 calc GR . . . .
H59C H 1.069237 0.753387 1.366476 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.3808(6) 0.7795(5) 0.7224(5) 0.0457(17) Uani 1 1 d . U . . .
H39 H 0.378196 0.820163 0.797053 0.055 Uiso 1 1 calc R . . . .
C58 C 1.2237(5) 1.0151(5) 1.3763(5) 0.0368(15) Uani 1 1 d . U . . .
H58A H 1.223185 1.049619 1.321622 0.055 Uiso 1 1 calc GR . . . .
H58B H 1.326082 1.008875 1.415419 0.055 Uiso 1 1 calc GR . . . .
H58C H 1.178913 1.066905 1.426923 0.055 Uiso 1 1 calc GR . . . .
C48 C 1.1462(6) 0.5262(6) 0.9991(5) 0.0499(17) Uani 1 1 d . U . . .
H48 H 1.172190 0.467823 1.032018 0.060 Uiso 1 1 calc R . . . .
C41 C 0.2238(5) 0.7424(5) 0.6513(5) 0.0396(16) Uani 1 1 d . U . . .
H41A H 0.220431 0.698672 0.577191 0.059 Uiso 1 1 calc GR . . . .
H41B H 0.172955 0.813961 0.653923 0.059 Uiso 1 1 calc GR . . . .
H41C H 0.174489 0.690192 0.675861 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.5146(6) 0.2393(6) -0.3647(5) 0.0456(15) Uani 1 1 d . U . . .
H20A H 0.612180 0.262073 -0.308604 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.504013 0.289803 -0.408761 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.505128 0.154672 -0.410354 0.068 Uiso 1 1 calc GR . . . .
C24 C -0.2539(6) -0.0233(5) -0.4026(5) 0.0468(17) Uani 1 1 d . U . . .
H24A H -0.280225 0.012476 -0.337178 0.070 Uiso 1 1 calc GR . . . .
H24B H -0.340387 -0.074854 -0.460646 0.070 Uiso 1 1 calc GR . . . .
H24C H -0.222508 0.040758 -0.423955 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.1773(6) 0.5148(5) 0.3632(5) 0.0423(16) Uani 1 1 d . U . . .
H13A H 0.262548 0.577340 0.404543 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.117340 0.513208 0.408654 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.116778 0.532221 0.300329 0.063 Uiso 1 1 calc GR . . . .
C26 C -0.1672(5) -0.1958(5) -0.3449(5) 0.0405(15) Uani 1 1 d . U . . .
H26A H -0.082186 -0.240764 -0.332004 0.061 Uiso 1 1 calc GR . . . .
H26B H -0.253140 -0.250335 -0.400833 0.061 Uiso 1 1 calc GR . . . .
H26C H -0.190617 -0.160712 -0.278206 0.061 Uiso 1 1 calc GR . . . .
C31 C -0.0869(7) 0.0432(6) -0.0010(5) 0.0571(18) Uani 1 1 d . U . . .
H31 H -0.089996 -0.011713 0.034741 0.068 Uiso 1 1 calc R . . . .
C19 C 0.3951(6) 0.2566(5) -0.3130(5) 0.0443(14) Uani 1 1 d . U . . .
H19 H 0.298369 0.229594 -0.373298 0.053 Uiso 1 1 calc R . . . .
C46 C 1.2156(6) 0.6727(6) 0.9342(5) 0.0532(18) Uani 1 1 d . U . . .
H46 H 1.289571 0.714870 0.921915 0.064 Uiso 1 1 calc R . . . .
C47 C 1.2530(6) 0.5875(6) 0.9815(5) 0.0505(17) Uani 1 1 d . U . . .
H47 H 1.352877 0.571097 1.001941 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3893(7) 0.3804(5) -0.2491(5) 0.0548(18) Uani 1 1 d . U . . .
H21A H 0.307146 0.383143 -0.220446 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.374003 0.429661 -0.294505 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.482913 0.411605 -0.189386 0.082 Uiso 1 1 calc GR . . . .
C30 C -0.2057(7) 0.1026(7) -0.0260(5) 0.0596(18) Uani 1 1 d . U . . .
H30 H -0.292250 0.087262 -0.009976 0.072 Uiso 1 1 calc R . . . .
C29 C -0.2000(6) 0.1845(7) -0.0741(5) 0.0544(18) Uani 1 1 d . U . . .
H29 H -0.282754 0.226314 -0.091653 0.065 Uiso 1 1 calc R . . . .
C40 C 0.4669(7) 0.8627(6) 0.7024(8) 0.081(3) Uani 1 1 d . U . . .
H40A H 0.563467 0.888507 0.759677 0.121 Uiso 1 1 calc GR . . . .
H40B H 0.414643 0.932871 0.700960 0.121 Uiso 1 1 calc GR . . . .
H40C H 0.481787 0.823875 0.632902 0.121 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C6 1.413(6) . ?
O2 C18 1.344(6) . ?
O2 C15 1.407(6) . ?
O10 H10A 0.8400 . ?
O10 C53 1.396(6) . ?
O7 C36 1.337(6) . ?
O7 C33 1.463(6) . ?
O9 C38 1.341(6) . ?
O9 C42 1.411(5) . ?
O3 C18 1.342(6) . ?
O3 C19 1.444(7) . ?
O4 C22 1.345(6) . ?
O4 C25 1.467(6) . ?
O5 C22 1.228(6) . ?
O6 C36 1.226(6) . ?
O8 C38 1.339(6) . ?
O8 C39 1.455(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(6) . ?
C10 C5 1.370(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.420(7) . ?
C51 C52 1.390(7) . ?
C22 C17 1.451(7) . ?
C55 H55 0.9500 . ?
C55 C50 1.406(6) . ?
C55 C54 1.390(7) . ?
C9 C8 1.396(8) . ?
C9 C15 1.434(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(7) . ?
C18 C17 1.358(7) . ?
C38 C37 1.355(7) . ?
C36 C37 1.446(7) . ?
C37 C43 1.455(7) . ?
C5 C6 1.400(7) . ?
C5 C1 1.538(6) . ?
C6 C7 1.391(6) . ?
C50 C42 1.426(7) . ?
C52 C53 1.407(6) . ?
C52 C60 1.525(7) . ?
C17 C16 1.457(7) . ?
C44 C43 1.487(7) . ?
C44 C45 1.389(8) . ?
C44 C49 1.378(8) . ?
C54 C53 1.400(7) . ?
C54 C56 1.554(6) . ?
C7 C11 1.549(8) . ?
C42 C43 1.365(7) . ?
C1 C4 1.539(7) . ?
C1 C2 1.550(7) . ?
C1 C3 1.541(8) . ?
C60 C62 1.551(7) . ?
C60 C61 1.542(7) . ?
C60 C63 1.522(8) . ?
C11 C14 1.539(8) . ?
C11 C12 1.553(7) . ?
C11 C13 1.507(8) . ?
C16 C27 1.497(7) . ?
C16 C15 1.365(6) . ?
C56 C57 1.535(7) . ?
C56 C59 1.517(8) . ?
C56 C58 1.545(7) . ?
C27 C32 1.387(9) . ?
C27 C28 1.372(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.498(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.380(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C24 1.500(8) . ?
C25 C26 1.507(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.498(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.409(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C48 1.392(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C41 1.485(7) . ?
C39 C40 1.429(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.374(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.508(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.360(10) . ?
C19 H19 1.0000 . ?
C19 C21 1.456(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(10) . ?
C47 H47 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.365(11) . ?
C29 H29 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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 H1 109.5 . . ?
C18 O2 C15 107.5(3) . . ?
C53 O10 H10A 109.5 . . ?
C36 O7 C33 119.0(4) . . ?
C38 O9 C42 107.3(4) . . ?
C18 O3 C19 115.8(4) . . ?
C22 O4 C25 120.1(4) . . ?
C38 O8 C39 117.3(4) . . ?
C9 C10 H10 118.7 . . ?
C5 C10 H10 118.7 . . ?
C5 C10 C9 122.6(5) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C52 C51 C50 122.8(4) . . ?
O4 C22 C17 111.4(5) . . ?
O5 C22 O4 123.2(4) . . ?
O5 C22 C17 125.3(5) . . ?
C50 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C54 C55 C50 122.9(4) . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 C15 121.2(5) . . ?
C8 C9 C15 120.5(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
O2 C18 C17 111.8(4) . . ?
O3 C18 O2 114.9(4) . . ?
O3 C18 C17 132.8(5) . . ?
O9 C38 C37 112.2(4) . . ?
O8 C38 O9 116.6(4) . . ?
O8 C38 C37 131.0(5) . . ?
O7 C36 C37 111.8(4) . . ?
O6 C36 O7 123.3(5) . . ?
O6 C36 C37 124.8(5) . . ?
C38 C37 C36 126.2(5) . . ?
C38 C37 C43 104.9(5) . . ?
C36 C37 C43 128.9(4) . . ?
C10 C5 C6 117.2(4) . . ?
C10 C5 C1 121.1(5) . . ?
C6 C5 C1 121.7(4) . . ?
C5 C6 O1 116.7(4) . . ?
C7 C6 O1 119.9(4) . . ?
C7 C6 C5 123.2(5) . . ?
C51 C50 C42 121.5(4) . . ?
C55 C50 C51 117.0(4) . . ?
C55 C50 C42 121.3(4) . . ?
C51 C52 C53 116.7(4) . . ?
C51 C52 C60 119.8(4) . . ?
C53 C52 C60 123.5(4) . . ?
C22 C17 C16 128.0(5) . . ?
C18 C17 C22 126.8(5) . . ?
C18 C17 C16 105.2(4) . . ?
C45 C44 C43 120.1(5) . . ?
C49 C44 C43 120.9(5) . . ?
C49 C44 C45 119.0(5) . . ?
C55 C54 C53 117.1(4) . . ?
C55 C54 C56 119.2(4) . . ?
C53 C54 C56 123.7(4) . . ?
C8 C7 C11 119.5(4) . . ?
C6 C7 C8 116.9(5) . . ?
C6 C7 C11 123.7(4) . . ?
O10 C53 C52 114.8(4) . . ?
O10 C53 C54 121.6(4) . . ?
C54 C53 C52 123.6(4) . . ?
O9 C42 C50 115.1(4) . . ?
C43 C42 O9 107.8(4) . . ?
C43 C42 C50 136.7(4) . . ?
C5 C1 C4 110.4(4) . . ?
C5 C1 C2 110.9(4) . . ?
C5 C1 C3 111.1(4) . . ?
C4 C1 C2 110.6(4) . . ?
C4 C1 C3 106.7(4) . . ?
C3 C1 C2 107.0(5) . . ?
C37 C43 C44 126.0(5) . . ?
C42 C43 C37 107.6(4) . . ?
C42 C43 C44 126.2(4) . . ?
C52 C60 C62 109.4(4) . . ?
C52 C60 C61 111.9(4) . . ?
C61 C60 C62 107.2(4) . . ?
C63 C60 C52 111.8(4) . . ?
C63 C60 C62 109.8(4) . . ?
C63 C60 C61 106.6(4) . . ?
C7 C11 C12 111.3(4) . . ?
C14 C11 C7 110.8(4) . . ?
C14 C11 C12 105.4(5) . . ?
C13 C11 C7 109.9(5) . . ?
C13 C11 C14 111.8(5) . . ?
C13 C11 C12 107.6(4) . . ?
C17 C16 C27 125.8(4) . . ?
C15 C16 C17 107.3(4) . . ?
C15 C16 C27 126.8(5) . . ?
C57 C56 C54 110.9(4) . . ?
C57 C56 C58 106.8(4) . . ?
C59 C56 C54 109.8(4) . . ?
C59 C56 C57 107.0(5) . . ?
C59 C56 C58 111.3(4) . . ?
C58 C56 C54 111.0(4) . . ?
C32 C27 C16 121.4(5) . . ?
C28 C27 C16 119.4(5) . . ?
C28 C27 C32 119.2(5) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.9(6) . . ?
C31 C32 H32 120.1 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C25 H25 110.2 . . ?
O4 C25 C24 108.2(4) . . ?
O4 C25 C26 104.9(4) . . ?
C24 C25 H25 110.2 . . ?
C24 C25 C26 113.0(5) . . ?
C26 C25 H25 110.2 . . ?
O2 C15 C9 115.0(4) . . ?
C16 C15 O2 108.1(4) . . ?
C16 C15 C9 136.5(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C33 C35 105.4(5) . . ?
O7 C33 H33 109.7 . . ?
O7 C33 C34 109.3(4) . . ?
C35 C33 H33 109.7 . . ?
C35 C33 C34 113.0(5) . . ?
C34 C33 H33 109.7 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(6) . . ?
C29 C28 H28 120.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C44 C49 H49 119.7 . . ?
C44 C49 C48 120.6(6) . . ?
C48 C49 H49 119.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O8 C39 H39 106.3 . . ?
O8 C39 C41 106.0(4) . . ?
C41 C39 H39 106.3 . . ?
C40 C39 O8 114.3(5) . . ?
C40 C39 H39 106.3 . . ?
C40 C39 C41 116.9(6) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C49 C48 H48 120.1 . . ?
C47 C48 C49 119.8(6) . . ?
C47 C48 H48 120.1 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.2(7) . . ?
C30 C31 H31 119.4 . . ?
O3 C19 C20 105.0(5) . . ?
O3 C19 H19 106.3 . . ?
O3 C19 C21 117.0(5) . . ?
C20 C19 H19 106.3 . . ?
C21 C19 C20 115.2(5) . . ?
C21 C19 H19 106.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(6) . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.7(6) . . ?
C29 C30 H30 120.2 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 120.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?


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

data_mo_2023606_0m
_database_code_depnum_ccdc_archive 'CCDC 2257100'
loop_
_audit_author_name
_audit_author_address
'Menghua Xu'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H39 F O5'
_chemical_formula_sum            'C30 H39 F O5'
_chemical_formula_weight         498.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.8386(14)
_cell_length_b                   15.4558(11)
_cell_length_c                   19.3981(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.066(2)
_cell_angle_gamma                90
_cell_volume                     5453.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.340
_cell_measurement_theta_min      2.543
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1085 before and 0.0709 after correction. The Ratio of minimum to maximum transmission is 0.9007. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40397
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6945
_reflns_number_total             10860
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10860
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.082
_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)+(0.1037P)²+10.3152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H10-H61A
 2.1 with sigma of 0.02
 H10-H60C
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C38(0.5) H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5)
 H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C37(0.5) H37A(0.5) H37B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C26(H26A,H26B), C28(H28A,H28B), C38(H38A,H38B), C37(H37A,H37B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C43(H43), C54(H54), C50(H50), C14(H14), C22(H22), C18(H18),
 C45(H45), C20(H20), C44(H44), C21(H21), C46(H46), C19(H19), C47(H47)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C58(H58A,H58B,H58C), C3(H3A,H3B,H3C), C61(H61A,H61B,
 H61C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C60(H60A,H60B,H60C), C24(H24A,
 H24B,H24C), C32(H32A,H32B,H32C), C4(H4A,H4B,H4C), C57(H57A,H57B,H57C),
 C62(H62A,H62B,H62C), C2(H2A,H2B,H2C), C56(H56A,H56B,H56C), C35(H35A,H35B,H35C),
  C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
5.d Idealised tetrahedral OH refined as rotating group:
 O10(H10), O5(H5)
;
_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
F1 F 0.37308(11) 0.54269(12) 0.73177(11) 0.0283(5) Uani 1 1 d . . . . .
F2 F 0.86900(11) 0.36097(13) 0.48945(12) 0.0312(5) Uani 1 1 d . . . . .
O9 O 0.64329(13) 0.19727(15) 0.38846(13) 0.0270(6) Uani 1 1 d . . . . .
O1 O 0.15901(13) 0.33766(16) 0.66741(13) 0.0278(6) Uani 1 1 d . . . . .
O10 O 1.13149(13) 0.27810(15) 0.36163(14) 0.0277(6) Uani 1 1 d . . . . .
H10 H 1.133779 0.234308 0.336655 0.042 Uiso 1 1 calc DGR . . . .
O4 O 0.33181(14) 0.44302(15) 0.83936(14) 0.0285(6) Uani 1 1 d . . . . .
O8 O 0.68210(14) 0.13353(16) 0.49559(14) 0.0306(6) Uani 1 1 d . . . . .
O5 O 0.63265(13) 0.42315(15) 0.60719(14) 0.0287(6) Uani 1 1 d . . . . .
H5 H 0.646510 0.371395 0.608305 0.043 Uiso 1 1 calc GR . . . .
O2 O 0.21279(14) 0.32061(16) 0.78440(14) 0.0298(6) Uani 1 1 d . . . . .
O3 O 0.23878(16) 0.53852(17) 0.81398(16) 0.0388(7) Uani 1 1 d . . . . .
O7 O 0.82756(14) 0.2121(2) 0.57903(14) 0.0394(7) Uani 1 1 d . . . . .
O6 O 0.74347(16) 0.31157(19) 0.58754(16) 0.0431(7) Uani 1 1 d . . . . .
C15 C 0.37472(19) 0.4639(2) 0.70015(19) 0.0227(7) Uani 1 1 d . . . . .
C17 C 0.30979(18) 0.3308(2) 0.65022(19) 0.0232(7) Uani 1 1 d . . . . .
C53 C 1.03786(18) 0.3573(2) 0.39174(18) 0.0225(7) Uani 1 1 d . . . . .
C12 C 0.47222(18) 0.3694(2) 0.67498(18) 0.0216(7) Uani 1 1 d . . . . .
H12 H 0.448363 0.321460 0.689908 0.026 Uiso 1 1 calc R . . . .
C16 C 0.31705(18) 0.4125(2) 0.69229(18) 0.0219(7) Uani 1 1 d . . . . .
C43 C 0.79403(19) 0.1654(2) 0.31767(19) 0.0253(8) Uani 1 1 d . . . . .
H43 H 0.788200 0.220640 0.295398 0.030 Uiso 1 1 calc R . . . .
C41 C 0.80950(18) 0.2388(2) 0.43633(18) 0.0211(7) Uani 1 1 d . . . . .
C5 C 0.54458(18) 0.5133(2) 0.63669(18) 0.0226(7) Uani 1 1 d . . . . .
C54 C 0.97240(19) 0.3584(2) 0.41453(19) 0.0242(8) Uani 1 1 d . . . . .
H54 H 0.951989 0.412233 0.423272 0.029 Uiso 1 1 calc R . . . .
C52 C 1.06669(18) 0.2756(2) 0.38337(19) 0.0217(7) Uani 1 1 d . . . . .
C6 C 0.57051(18) 0.4286(2) 0.63316(18) 0.0222(7) Uani 1 1 d . . . . .
C42 C 0.80474(18) 0.1593(2) 0.39155(19) 0.0237(8) Uani 1 1 d . . . . .
C13 C 0.44373(18) 0.4514(2) 0.67744(19) 0.0226(7) Uani 1 1 d . . . . .
C7 C 0.53588(19) 0.3549(2) 0.65085(19) 0.0247(8) Uani 1 1 d . . . . .
C51 C 1.03413(18) 0.1974(2) 0.39415(18) 0.0216(7) Uani 1 1 d . . . . .
C50 C 0.96847(18) 0.2032(2) 0.41631(18) 0.0228(7) Uani 1 1 d . . . . .
H50 H 0.945099 0.151751 0.425901 0.027 Uiso 1 1 calc R . . . .
C14 C 0.48036(19) 0.5222(2) 0.66023(19) 0.0240(8) Uani 1 1 d . . . . .
H14 H 0.461683 0.578522 0.664402 0.029 Uiso 1 1 calc R . . . .
C11 C 0.64045(19) 0.2483(2) 0.6945(2) 0.0274(8) Uani 1 1 d . . . . .
H11A H 0.673758 0.291586 0.683282 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.658042 0.190187 0.687164 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.639051 0.254693 0.744397 0.041 Uiso 1 1 calc GR . . . .
C49 C 0.93781(18) 0.2826(2) 0.42423(19) 0.0229(7) Uani 1 1 d . . . . .
C22 C 0.31699(18) 0.2501(2) 0.6831(2) 0.0248(8) Uani 1 1 d . . . . .
H22 H 0.326611 0.246414 0.733562 0.030 Uiso 1 1 calc R . . . .
C25 C 0.20550(19) 0.3595(2) 0.7296(2) 0.0260(8) Uani 1 1 d . . . . .
C33 C 0.68745(18) 0.1888(2) 0.4544(2) 0.0245(8) Uani 1 1 d . . . . .
C18 C 0.29486(19) 0.3345(2) 0.57577(19) 0.0256(8) Uani 1 1 d . . . . .
H18 H 0.289818 0.389058 0.552406 0.031 Uiso 1 1 calc R . . . .
C48 C 0.86839(19) 0.2890(2) 0.44844(19) 0.0241(8) Uani 1 1 d . . . . .
C29 C 0.2727(2) 0.4805(2) 0.7967(2) 0.0279(8) Uani 1 1 d . . . . .
C23 C 0.25017(19) 0.4404(2) 0.72155(19) 0.0236(8) Uani 1 1 d . . . . .
C45 C 0.80010(19) 0.0106(2) 0.3091(2) 0.0291(8) Uani 1 1 d . . . . .
H45 H 0.797981 -0.040063 0.280984 0.035 Uiso 1 1 calc R . . . .
C20 C 0.2958(2) 0.1796(2) 0.5690(2) 0.0304(9) Uani 1 1 d . . . . .
H20 H 0.291632 0.128151 0.541373 0.036 Uiso 1 1 calc R . . . .
C1 C 0.58308(19) 0.5929(2) 0.61512(19) 0.0244(8) Uani 1 1 d . . . . .
C44 C 0.79187(19) 0.0916(2) 0.2767(2) 0.0274(8) Uani 1 1 d . . . . .
H44 H 0.784775 0.096302 0.226535 0.033 Uiso 1 1 calc R . . . .
C36 C 0.7715(2) 0.2650(2) 0.5523(2) 0.0299(9) Uani 1 1 d . . . . .
C21 C 0.31027(19) 0.1750(2) 0.6429(2) 0.0278(8) Uani 1 1 d . . . . .
H21 H 0.315587 0.120257 0.665979 0.033 Uiso 1 1 calc R . . . .
C58 C 1.0295(2) 0.5218(2) 0.3896(2) 0.0285(8) Uani 1 1 d . . . . .
H58A H 0.980763 0.518584 0.355974 0.043 Uiso 1 1 calc GR . . . .
H58B H 1.054561 0.574480 0.380372 0.043 Uiso 1 1 calc GR . . . .
H58C H 1.024320 0.523187 0.438553 0.043 Uiso 1 1 calc GR . . . .
C31 C 0.74583(19) 0.2610(2) 0.4703(2) 0.0238(8) Uani 1 1 d . . . . .
C34 C 0.5836(2) 0.1349(2) 0.3677(2) 0.0314(9) Uani 1 1 d . . . . .
H34A H 0.543848 0.159753 0.328999 0.038 Uiso 1 1 calc R . . . .
H34B H 0.563271 0.123213 0.408980 0.038 Uiso 1 1 calc R . . . .
C3 C 0.66419(19) 0.5978(2) 0.6578(2) 0.0285(8) Uani 1 1 d . . . . .
H3A H 0.667369 0.594708 0.708983 0.043 Uiso 1 1 calc GR . . . .
H3B H 0.685484 0.652496 0.647241 0.043 Uiso 1 1 calc GR . . . .
H3C H 0.691366 0.549329 0.644383 0.043 Uiso 1 1 calc GR . . . .
C61 C 1.14600(19) 0.0973(2) 0.4248(2) 0.0277(8) Uani 1 1 d . . . . .
H61A H 1.176290 0.138784 0.406881 0.042 Uiso 1 1 calc DGR . . . .
H61B H 1.162395 0.038353 0.418642 0.042 Uiso 1 1 calc GR . . . .
H61C H 1.150890 0.108274 0.475621 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.8113(2) 0.0039(2) 0.3820(2) 0.0285(8) Uani 1 1 d . . . . .
H46 H 0.818076 -0.051512 0.403869 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2874(2) 0.2594(2) 0.5361(2) 0.0284(8) Uani 1 1 d . . . . .
H19 H 0.276429 0.262734 0.485508 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5131(2) 0.1938(2) 0.6669(2) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.513339 0.202348 0.717024 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.531241 0.135690 0.660687 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.462775 0.200173 0.636771 0.045 Uiso 1 1 calc GR . . . .
C59 C 1.06471(19) 0.1078(2) 0.38284(19) 0.0237(8) Uani 1 1 d . . . . .
C47 C 0.81284(19) 0.0773(2) 0.4238(2) 0.0267(8) Uani 1 1 d . . . . .
H47 H 0.819310 0.072037 0.473870 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5610(2) 0.2416(2) 0.5666(2) 0.0291(8) Uani 1 1 d . . . . .
H9A H 0.510118 0.243785 0.537242 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.581274 0.183781 0.563435 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.590470 0.284689 0.549399 0.044 Uiso 1 1 calc GR . . . .
C60 C 1.0552(2) 0.0943(2) 0.30177(19) 0.0280(8) Uani 1 1 d . . . . .
H60A H 1.002717 0.092208 0.277230 0.042 Uiso 1 1 calc GR . . . .
H60B H 1.078558 0.039820 0.293997 0.042 Uiso 1 1 calc GR . . . .
H60C H 1.078298 0.142418 0.282815 0.042 Uiso 1 1 calc DGR . . . .
C8 C 0.56272(19) 0.2613(2) 0.6453(2) 0.0248(8) Uani 1 1 d . . . . .
C26 C 0.1226(2) 0.2539(2) 0.6658(2) 0.0320(9) Uani 1 1 d . . . . .
H26A H 0.087411 0.255499 0.695776 0.038 Uiso 1 1 calc R . . . .
H26B H 0.159294 0.207985 0.684058 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2026(2) 0.5057(2) 0.6694(2) 0.0302(8) Uani 1 1 d . . . . .
H24A H 0.230562 0.559058 0.669098 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.158080 0.518651 0.684706 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.188845 0.480807 0.621306 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.7082(2) 0.3476(2) 0.4415(2) 0.0319(9) Uani 1 1 d . . . . .
H32A H 0.742500 0.395467 0.457931 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.664417 0.355761 0.459279 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.693696 0.346318 0.389238 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.5463(2) 0.6776(2) 0.6286(2) 0.0302(9) Uani 1 1 d . . . . .
H4A H 0.494983 0.678035 0.600405 0.045 Uiso 1 1 calc GR . . . .
H4B H 0.572405 0.726762 0.614706 0.045 Uiso 1 1 calc GR . . . .
H4C H 0.548153 0.682146 0.679473 0.045 Uiso 1 1 calc GR . . . .
C57 C 1.1514(2) 0.4498(2) 0.4339(2) 0.0348(10) Uani 1 1 d . . . . .
H57A H 1.145706 0.448176 0.482642 0.052 Uiso 1 1 calc GR . . . .
H57B H 1.174433 0.504521 0.426137 0.052 Uiso 1 1 calc GR . . . .
H57C H 1.182464 0.401423 0.426881 0.052 Uiso 1 1 calc GR . . . .
C62 C 1.0225(2) 0.0343(2) 0.4082(2) 0.0337(9) Uani 1 1 d . . . . .
H62A H 1.026449 0.041215 0.459283 0.051 Uiso 1 1 calc GR . . . .
H62B H 1.043628 -0.021541 0.400008 0.051 Uiso 1 1 calc GR . . . .
H62C H 0.970695 0.036361 0.381510 0.051 Uiso 1 1 calc GR . . . .
C55 C 1.07494(19) 0.4422(2) 0.3800(2) 0.0250(8) Uani 1 1 d . . . . .
C2 C 0.5778(2) 0.5885(2) 0.5347(2) 0.0314(9) Uani 1 1 d . . . . .
H2A H 0.603559 0.536870 0.524603 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.600484 0.640260 0.520404 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.526029 0.585671 0.507875 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.3509(2) 0.4766(3) 0.9126(2) 0.0354(9) Uani 1 1 d . . . . .
H28A H 0.308328 0.471906 0.933378 0.043 Uiso 1 1 calc R . . . .
H28B H 0.365487 0.538204 0.913097 0.043 Uiso 1 1 calc R . . . .
C56 C 1.0846(2) 0.4457(2) 0.3035(2) 0.0345(9) Uani 1 1 d . . . . .
H56A H 1.119237 0.400713 0.297774 0.052 Uiso 1 1 calc GR . . . .
H56B H 1.103696 0.502616 0.295068 0.052 Uiso 1 1 calc GR . . . .
H56C H 1.036981 0.436088 0.269164 0.052 Uiso 1 1 calc GR . . . .
C35 C 0.6095(2) 0.0510(2) 0.3424(2) 0.0366(10) Uani 1 1 d . . . . .
H35A H 0.633018 0.062949 0.303940 0.055 Uiso 1 1 calc GR . . . .
H35B H 0.567275 0.012590 0.324697 0.055 Uiso 1 1 calc GR . . . .
H35C H 0.644878 0.023043 0.382243 0.055 Uiso 1 1 calc GR . . . .
C27 C 0.0830(3) 0.2366(3) 0.5895(3) 0.0505(12) Uani 1 1 d . . . . .
H27A H 0.118388 0.236246 0.560311 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.046338 0.281942 0.572377 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.058499 0.180245 0.585948 0.076 Uiso 1 1 calc GR . . . .
C30 C 0.4136(3) 0.4232(4) 0.9545(2) 0.0564(14) Uani 1 1 d . . . . .
H30A H 0.456264 0.431016 0.935007 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.399374 0.362093 0.951375 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.426322 0.441630 1.004561 0.085 Uiso 1 1 calc GR . . . .
C38 C 0.8523(5) 0.1880(6) 0.6556(5) 0.0261(18) Uani 0.5 1 d . U P A 2
H38A H 0.871754 0.128191 0.660999 0.031 Uiso 0.5 1 calc R . P A 2
H38B H 0.810925 0.191726 0.678238 0.031 Uiso 0.5 1 calc R . P A 2
C39 C 0.9117(4) 0.2516(5) 0.6894(4) 0.0318(17) Uani 0.5 1 d . U P A 2
H39A H 0.951860 0.247534 0.666036 0.048 Uiso 0.5 1 calc GR . P A 2
H39B H 0.930367 0.238344 0.740273 0.048 Uiso 0.5 1 calc GR . P A 2
H39C H 0.891431 0.310374 0.683763 0.048 Uiso 0.5 1 calc GR . P A 2
C40 C 0.9148(5) 0.1767(6) 0.6853(5) 0.046(2) Uani 0.5 1 d . U P A 1
H40A H 0.953423 0.196870 0.663589 0.068 Uiso 0.5 1 calc GR . P A 1
H40B H 0.903259 0.116118 0.672221 0.068 Uiso 0.5 1 calc GR . P A 1
H40C H 0.932031 0.181759 0.737301 0.068 Uiso 0.5 1 calc GR . P A 1
C37 C 0.8478(5) 0.2305(7) 0.6589(5) 0.031(2) Uani 0.5 1 d . U P A 1
H37A H 0.858486 0.292659 0.668831 0.037 Uiso 0.5 1 calc R . P A 1
H37B H 0.808095 0.212415 0.680669 0.037 Uiso 0.5 1 calc R . 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
F1 C15 1.367(4) . ?
F2 C48 1.366(4) . ?
O9 C33 1.338(4) . ?
O9 C34 1.456(4) . ?
O1 C25 1.337(4) . ?
O1 C26 1.461(4) . ?
O10 H10 0.8400 . ?
O10 C52 1.392(4) . ?
O4 C29 1.335(4) . ?
O4 C28 1.467(5) . ?
O8 C33 1.192(4) . ?
O5 H5 0.8400 . ?
O5 C6 1.392(4) . ?
O2 C25 1.198(4) . ?
O3 C29 1.199(5) . ?
O7 C36 1.330(5) . ?
O7 C38 1.484(9) . ?
O7 C37 1.523(10) . ?
O6 C36 1.205(5) . ?
C15 C16 1.323(5) . ?
C15 C13 1.490(5) . ?
C17 C16 1.490(5) . ?
C17 C22 1.392(5) . ?
C17 C18 1.399(5) . ?
C53 C54 1.414(5) . ?
C53 C52 1.400(5) . ?
C53 C55 1.531(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C12 C7 1.414(5) . ?
C16 C23 1.571(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.398(5) . ?
C43 C44 1.384(5) . ?
C41 C42 1.494(5) . ?
C41 C48 1.324(5) . ?
C41 C31 1.550(5) . ?
C5 C6 1.405(5) . ?
C5 C14 1.407(5) . ?
C5 C1 1.540(5) . ?
C54 H54 0.9500 . ?
C54 C49 1.377(5) . ?
C52 C51 1.396(5) . ?
C6 C7 1.400(5) . ?
C42 C47 1.403(5) . ?
C13 C14 1.380(5) . ?
C7 C8 1.544(5) . ?
C51 C50 1.414(5) . ?
C51 C59 1.537(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.382(5) . ?
C14 H14 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C8 1.539(5) . ?
C49 C48 1.503(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(5) . ?
C25 C23 1.538(5) . ?
C33 C31 1.541(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C29 C23 1.538(5) . ?
C23 C24 1.540(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.391(5) . ?
C45 C46 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(5) . ?
C20 C19 1.380(5) . ?
C1 C3 1.539(5) . ?
C1 C4 1.536(5) . ?
C1 C2 1.539(5) . ?
C44 H44 0.9500 . ?
C36 C31 1.538(5) . ?
C21 H21 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C55 1.537(5) . ?
C31 C32 1.549(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.511(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C59 1.545(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(5) . ?
C19 H19 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.531(5) . ?
C59 C60 1.550(5) . ?
C59 C62 1.538(5) . ?
C47 H47 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.549(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.497(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C55 1.548(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C55 C56 1.542(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C30 1.496(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.505(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C37 1.487(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 O9 C34 116.3(3) . . ?
C25 O1 C26 115.9(3) . . ?
C52 O10 H10 109.5 . . ?
C29 O4 C28 113.7(3) . . ?
C6 O5 H5 109.5 . . ?
C36 O7 C38 123.7(5) . . ?
C36 O7 C37 104.2(4) . . ?
F1 C15 C13 111.8(3) . . ?
C16 C15 F1 118.2(3) . . ?
C16 C15 C13 129.9(3) . . ?
C22 C17 C16 121.6(3) . . ?
C22 C17 C18 118.6(3) . . ?
C18 C17 C16 119.7(3) . . ?
C54 C53 C55 120.3(3) . . ?
C52 C53 C54 116.3(3) . . ?
C52 C53 C55 123.3(3) . . ?
C13 C12 H12 119.1 . . ?
C13 C12 C7 121.8(3) . . ?
C7 C12 H12 119.1 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 C23 120.3(3) . . ?
C17 C16 C23 117.6(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C42 C41 C31 119.6(3) . . ?
C48 C41 C42 120.4(3) . . ?
C48 C41 C31 120.0(3) . . ?
C6 C5 C14 116.5(3) . . ?
C6 C5 C1 122.4(3) . . ?
C14 C5 C1 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 C53 120.9(3) . . ?
C49 C54 H54 119.5 . . ?
O10 C52 C53 114.1(3) . . ?
O10 C52 C51 121.5(3) . . ?
C51 C52 C53 124.4(3) . . ?
O5 C6 C5 114.2(3) . . ?
O5 C6 C7 121.9(3) . . ?
C7 C6 C5 123.8(3) . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 C47 119.3(3) . . ?
C47 C42 C41 120.0(3) . . ?
C12 C13 C15 120.4(3) . . ?
C14 C13 C15 119.9(3) . . ?
C14 C13 C12 119.7(3) . . ?
C12 C7 C8 119.5(3) . . ?
C6 C7 C12 116.2(3) . . ?
C6 C7 C8 124.3(3) . . ?
C52 C51 C50 116.3(3) . . ?
C52 C51 C59 124.3(3) . . ?
C50 C51 C59 119.4(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50 119.5 . . ?
C5 C14 H14 119.1 . . ?
C13 C14 C5 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C54 C49 C50 121.0(3) . . ?
C54 C49 C48 117.9(3) . . ?
C50 C49 C48 121.0(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
O1 C25 C23 111.2(3) . . ?
O2 C25 O1 124.9(3) . . ?
O2 C25 C23 123.9(3) . . ?
O9 C33 C31 110.8(3) . . ?
O8 C33 O9 124.8(3) . . ?
O8 C33 C31 124.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
F2 C48 C49 111.0(3) . . ?
C41 C48 F2 117.4(3) . . ?
C41 C48 C49 131.5(3) . . ?
O4 C29 C23 113.2(3) . . ?
O3 C29 O4 124.8(4) . . ?
O3 C29 C23 122.0(3) . . ?
C25 C23 C16 108.9(3) . . ?
C25 C23 C24 111.0(3) . . ?
C29 C23 C16 113.8(3) . . ?
C29 C23 C25 104.8(3) . . ?
C29 C23 C24 109.2(3) . . ?
C24 C23 C16 109.1(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C3 C1 C5 111.4(3) . . ?
C4 C1 C5 111.7(3) . . ?
C4 C1 C3 107.1(3) . . ?
C4 C1 C2 107.3(3) . . ?
C2 C1 C5 109.3(3) . . ?
C2 C1 C3 109.9(3) . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
O7 C36 C31 112.5(3) . . ?
O6 C36 O7 124.5(4) . . ?
O6 C36 C31 123.0(4) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
C33 C31 C41 110.2(3) . . ?
C33 C31 C32 108.5(3) . . ?
C36 C31 C41 112.2(3) . . ?
C36 C31 C33 104.6(3) . . ?
C36 C31 C32 109.2(3) . . ?
C32 C31 C41 111.8(3) . . ?
O9 C34 H34A 109.3 . . ?
O9 C34 H34B 109.3 . . ?
O9 C34 C35 111.5(3) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
C51 C59 C61 112.1(3) . . ?
C51 C59 C60 108.5(3) . . ?
C51 C59 C62 112.1(3) . . ?
C61 C59 C60 111.0(3) . . ?
C62 C59 C61 106.1(3) . . ?
C62 C59 C60 107.0(3) . . ?
C42 C47 H47 120.3 . . ?
C46 C47 C42 119.5(4) . . ?
C46 C47 H47 120.3 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C8 C9 109.2(3) . . ?
C11 C8 C7 110.8(3) . . ?
C11 C8 C9 111.0(3) . . ?
C10 C8 C7 112.6(3) . . ?
C10 C8 C11 107.0(3) . . ?
C10 C8 C9 106.1(3) . . ?
O1 C26 H26A 110.3 . . ?
O1 C26 H26B 110.3 . . ?
O1 C26 C27 106.9(3) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C53 C55 C58 112.2(3) . . ?
C53 C55 C57 110.2(3) . . ?
C53 C55 C56 110.2(3) . . ?
C58 C55 C57 107.9(3) . . ?
C58 C55 C56 107.3(3) . . ?
C56 C55 C57 108.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C28 H28A 110.3 . . ?
O4 C28 H28B 110.3 . . ?
O4 C28 C30 106.9(3) . . ?
H28A C28 H28B 108.6 . . ?
C30 C28 H28A 110.3 . . ?
C30 C28 H28B 110.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C38 H38A 110.5 . . ?
O7 C38 H38B 110.5 . . ?
O7 C38 C39 106.0(6) . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
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 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
O7 C37 H37A 111.3 . . ?
O7 C37 H37B 111.3 . . ?
C40 C37 O7 102.2(7) . . ?
C40 C37 H37A 111.3 . . ?
C40 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
