# Electronic Supplementary Material (ESI) for Materials 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 
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data_mo_220716104821_e_0m_tw
_database_code_depnum_ccdc_archive 'CCDC 2214282'
loop_
_audit_author_name
_audit_author_address
'Yuhao Wang'
;Northeastern University
China
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-30
_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         'C37 H42 O8, C8 H10'
_chemical_formula_sum            'C45 H52 O8'
_chemical_formula_weight         720.86
_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           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                   10.9489(8)
_cell_length_b                   13.1954(8)
_cell_length_c                   15.6147(10)
_cell_angle_alpha                110.605(3)
_cell_angle_beta                 99.658(3)
_cell_angle_gamma                107.053(2)
_cell_volume                     1924.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5440
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.8913.
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    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8156
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.801
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                5523
_reflns_number_total             8156
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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         0.261
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.037
_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)+(0.0653P)²+0.6642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.821(3)
 0.179(3)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C21(H21A,H21B), C34(H34A,H34B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C23(H23), C25(H25), C26(H26), C29(H29), C32(H32), C33(H33),
 C40(H40), C41(H41), C42(H42), C43(H43)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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 0.28815(16) 0.25354(14) 0.69060(11) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.13388(15) 0.44281(14) 0.51421(11) 0.0252(4) Uani 1 1 d . . . . .
O3 O 0.47388(16) 0.28794(15) 0.44490(11) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.13121(15) 0.32168(14) 0.82961(11) 0.0256(4) Uani 1 1 d . . . . .
O5 O 0.47649(16) 0.70186(15) 1.04550(11) 0.0294(4) Uani 1 1 d . . . . .
O6 O 0.28875(16) 0.61312(14) 0.72060(11) 0.0252(4) Uani 1 1 d . . . . .
O7 O 0.70813(16) 0.96757(13) 0.93401(12) 0.0280(4) Uani 1 1 d . . . . .
O8 O 0.70176(15) 0.17351(13) 0.65990(11) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.4840(2) 0.22219(19) 0.59548(16) 0.0214(5) Uani 1 1 d . . . . .
H1A H 0.504690 0.177969 0.537740 0.026 Uiso 1 1 calc R . . . .
H1B H 0.444540 0.166943 0.622107 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3824(2) 0.27012(19) 0.56656(15) 0.0201(5) Uani 1 1 d . . . . .
C3 C 0.2925(2) 0.29069(19) 0.61762(15) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.2114(2) 0.35134(19) 0.60394(15) 0.0194(5) Uani 1 1 d . . . . .
C5 C 0.2169(2) 0.38636(19) 0.52959(15) 0.0201(5) Uani 1 1 d . . . . .
C6 C 0.3006(2) 0.3639(2) 0.47403(16) 0.0223(5) Uani 1 1 d . . . . .
H6 H 0.301000 0.386773 0.422734 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3839(2) 0.30794(19) 0.49371(15) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.1880(3) 0.1381(2) 0.6566(2) 0.0356(6) Uani 1 1 d . . . . .
H8A H 0.207345 0.082782 0.605086 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.099566 0.138194 0.632097 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.188614 0.114499 0.709571 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.1560(3) 0.5002(2) 0.45292(19) 0.0344(6) Uani 1 1 d . . . . .
H9A H 0.133226 0.441574 0.386999 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.250452 0.552516 0.474606 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.099474 0.545934 0.454988 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.4684(3) 0.3141(2) 0.36310(18) 0.0330(6) Uani 1 1 d . . . . .
H10A H 0.377804 0.270697 0.317663 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.532668 0.291041 0.331898 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.491086 0.398300 0.383753 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.1273(2) 0.37998(19) 0.67050(15) 0.0200(4) Uani 1 1 d . . . . .
H11A H 0.068851 0.306428 0.670000 0.024 Uiso 1 1 calc R . . . .
H11B H 0.068681 0.414383 0.645600 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2113(2) 0.46499(19) 0.77372(15) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.2158(2) 0.43290(19) 0.85024(16) 0.0207(5) Uani 1 1 d . . . . .
C14 C 0.3009(2) 0.5109(2) 0.94232(16) 0.0232(5) Uani 1 1 d . . . . .
H14 H 0.301078 0.488510 0.993858 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3855(2) 0.6217(2) 0.95823(16) 0.0217(5) Uani 1 1 d . . . . .
C16 C 0.3844(2) 0.65858(19) 0.88484(16) 0.0201(5) Uani 1 1 d . . . . .
C17 C 0.2937(2) 0.57895(19) 0.79502(15) 0.0195(5) Uani 1 1 d . . . . .
C18 C 0.1477(3) 0.2793(2) 0.9012(2) 0.0400(7) Uani 1 1 d . . . . .
H18A H 0.087626 0.196889 0.875069 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.126183 0.325478 0.956807 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.240794 0.286458 0.921168 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.4725(3) 0.6733(3) 1.12564(17) 0.0372(6) Uani 1 1 d . . . . .
H19A H 0.497121 0.605223 1.115684 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.381792 0.654845 1.131649 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.535944 0.740157 1.184440 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.1876(3) 0.6609(2) 0.71135(19) 0.0370(6) Uani 1 1 d . . . . .
H20A H 0.171198 0.666033 0.649654 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.218015 0.739223 0.763736 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.104437 0.609880 0.714356 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.4859(2) 0.77398(19) 0.89980(16) 0.0228(5) Uani 1 1 d . . . . .
H21A H 0.506054 0.832388 0.966262 0.027 Uiso 1 1 calc R . . . .
H21B H 0.446907 0.802432 0.855460 0.027 Uiso 1 1 calc R . . . .
C22 C 0.6159(2) 0.76399(19) 0.88265(15) 0.0205(5) Uani 1 1 d . . . . .
C23 C 0.6281(2) 0.6563(2) 0.84657(16) 0.0221(5) Uani 1 1 d . . . . .
H23 H 0.554711 0.588318 0.835556 0.026 Uiso 1 1 calc R . . . .
C24 C 0.7442(2) 0.6434(2) 0.82553(16) 0.0220(5) Uani 1 1 d . . . . .
C25 C 0.8513(2) 0.7438(2) 0.84493(17) 0.0267(5) Uani 1 1 d . . . . .
H25 H 0.931935 0.738108 0.833064 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8424(2) 0.8534(2) 0.88179(18) 0.0280(5) Uani 1 1 d . . . . .
H26 H 0.916983 0.921641 0.894854 0.034 Uiso 1 1 calc R . . . .
C27 C 0.7253(2) 0.86344(19) 0.89951(16) 0.0228(5) Uani 1 1 d . . . . .
C28 C 0.7435(2) 0.5235(2) 0.78161(16) 0.0225(5) Uani 1 1 d . . . . .
C29 C 0.6272(2) 0.43376(19) 0.71118(16) 0.0219(5) Uani 1 1 d . . . . .
H29 H 0.554123 0.453424 0.690964 0.026 Uiso 1 1 calc R . . . .
C30 C 0.6134(2) 0.31781(19) 0.66954(15) 0.0202(5) Uani 1 1 d . . . . .
C31 C 0.7224(2) 0.29037(19) 0.70045(16) 0.0206(5) Uani 1 1 d . . . . .
C32 C 0.8410(2) 0.3780(2) 0.76834(17) 0.0259(5) Uani 1 1 d . . . . .
H32 H 0.914957 0.358799 0.787695 0.031 Uiso 1 1 calc R . . . .
C33 C 0.8510(2) 0.4936(2) 0.80778(17) 0.0259(5) Uani 1 1 d . . . . .
H33 H 0.932627 0.553076 0.853310 0.031 Uiso 1 1 calc R . . . .
C34 C 0.8123(3) 1.0701(2) 0.9428(2) 0.0331(6) Uani 1 1 d . . . . .
H34A H 0.821959 1.061091 0.878907 0.040 Uiso 1 1 calc R . . . .
H34B H 0.898826 1.081998 0.984489 0.040 Uiso 1 1 calc R . . . .
C35 C 0.7744(3) 1.1728(2) 0.9858(2) 0.0465(8) Uani 1 1 d . . . . .
H35A H 0.688378 1.159963 0.944268 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.843586 1.243996 0.992019 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.766295 1.181634 1.049401 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.8061(2) 0.1398(2) 0.69458(19) 0.0311(6) Uani 1 1 d . . . . .
H36A H 0.819608 0.158221 0.763487 0.037 Uiso 1 1 calc R . . . .
H36B H 0.891213 0.183592 0.687395 0.037 Uiso 1 1 calc R . . . .
C37 C 0.7664(3) 0.0110(2) 0.6379(2) 0.0406(7) Uani 1 1 d . . . . .
H37A H 0.753199 -0.006475 0.569771 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.682751 -0.031721 0.646042 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.837256 -0.013036 0.660598 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.3231(3) 0.9527(2) 0.7280(2) 0.0367(6) Uani 1 1 d . . . . .
C39 C 0.2215(3) 0.8847(2) 0.64197(19) 0.0378(6) Uani 1 1 d . . . . .
C40 C 0.0887(3) 0.8581(2) 0.6432(2) 0.0428(7) Uani 1 1 d . . . . .
H40 H 0.018432 0.811960 0.584302 0.051 Uiso 1 1 calc R . . . .
C41 C 0.0570(3) 0.8964(3) 0.7263(3) 0.0492(8) Uani 1 1 d . . . . .
H41 H -0.034181 0.876517 0.725077 0.059 Uiso 1 1 calc R . . . .
C42 C 0.1579(3) 0.9642(3) 0.8125(2) 0.0505(8) Uani 1 1 d . . . . .
H42 H 0.136823 0.991401 0.870873 0.061 Uiso 1 1 calc R . . . .
C43 C 0.2884(3) 0.9916(3) 0.8127(2) 0.0464(7) Uani 1 1 d . . . . .
H43 H 0.357704 1.038493 0.872093 0.056 Uiso 1 1 calc R . . . .
C44 C 0.2515(5) 0.8405(3) 0.5487(3) 0.0719(12) Uani 1 1 d . . . . .
H44A H 0.304939 0.907064 0.538843 0.108 Uiso 1 1 calc GR . . . .
H44B H 0.167289 0.795132 0.495993 0.108 Uiso 1 1 calc GR . . . .
H44C H 0.301849 0.790513 0.550189 0.108 Uiso 1 1 calc GR . . . .
C45 C 0.4684(3) 0.9849(4) 0.7331(3) 0.0709(11) Uani 1 1 d . . . . .
H45A H 0.486120 0.913468 0.705848 0.106 Uiso 1 1 calc GR . . . .
H45B H 0.524097 1.031112 0.800262 0.106 Uiso 1 1 calc GR . . . .
H45C H 0.489891 1.031248 0.696564 0.106 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 C3 1.393(3) . ?
O1 C8 1.436(3) . ?
O2 C5 1.374(3) . ?
O2 C9 1.424(3) . ?
O3 C7 1.372(3) . ?
O3 C10 1.432(3) . ?
O4 C13 1.373(3) . ?
O4 C18 1.424(3) . ?
O5 C15 1.371(3) . ?
O5 C19 1.432(3) . ?
O6 C17 1.385(3) . ?
O6 C20 1.437(3) . ?
O7 C27 1.370(3) . ?
O7 C34 1.436(3) . ?
O8 C31 1.375(3) . ?
O8 C36 1.434(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(3) . ?
C1 C30 1.520(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.396(3) . ?
C4 C11 1.523(3) . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.392(3) . ?
C13 C14 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.509(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(3) . ?
C24 C25 1.382(3) . ?
C24 C28 1.483(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C28 C29 1.401(3) . ?
C28 C33 1.390(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 C31 1.404(3) . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.497(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.497(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.382(4) . ?
C38 C43 1.401(4) . ?
C38 C45 1.502(4) . ?
C39 C40 1.398(4) . ?
C39 C44 1.498(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.361(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(4) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C3 O1 C8 111.76(18) . . ?
C5 O2 C9 117.43(17) . . ?
C7 O3 C10 117.15(18) . . ?
C13 O4 C18 117.94(18) . . ?
C15 O5 C19 117.35(19) . . ?
C17 O6 C20 111.55(17) . . ?
C27 O7 C34 117.62(18) . . ?
C31 O8 C36 117.44(17) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C2 C1 C30 112.65(18) . . ?
C30 C1 H1A 109.1 . . ?
C30 C1 H1B 109.1 . . ?
C3 C2 C1 121.99(19) . . ?
C7 C2 C1 121.2(2) . . ?
C7 C2 C3 116.44(19) . . ?
O1 C3 C2 117.89(19) . . ?
O1 C3 C4 117.54(19) . . ?
C2 C3 C4 124.5(2) . . ?
C3 C4 C11 120.24(19) . . ?
C5 C4 C3 116.20(19) . . ?
C5 C4 C11 123.52(19) . . ?
O2 C5 C4 116.18(19) . . ?
O2 C5 C6 122.24(19) . . ?
C6 C5 C4 121.58(19) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
O3 C7 C2 115.59(19) . . ?
O3 C7 C6 123.0(2) . . ?
C6 C7 C2 121.4(2) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 108.9 . . ?
C4 C11 H11B 108.9 . . ?
C4 C11 C12 113.23(17) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C13 C12 C11 123.07(19) . . ?
C17 C12 C11 120.29(19) . . ?
C17 C12 C13 116.6(2) . . ?
O4 C13 C12 116.41(19) . . ?
O4 C13 C14 122.3(2) . . ?
C14 C13 C12 121.2(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
O5 C15 C14 123.3(2) . . ?
O5 C15 C16 115.1(2) . . ?
C14 C15 C16 121.6(2) . . ?
C15 C16 C21 121.4(2) . . ?
C17 C16 C15 116.6(2) . . ?
C17 C16 C21 121.8(2) . . ?
O6 C17 C12 117.44(19) . . ?
O6 C17 C16 118.16(19) . . ?
C12 C17 C16 124.3(2) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.1 . . ?
C16 C21 H21B 109.1 . . ?
C16 C21 C22 112.31(18) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 C27 117.8(2) . . ?
C27 C22 C21 120.63(19) . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(2) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C28 118.5(2) . . ?
C25 C24 C23 117.6(2) . . ?
C25 C24 C28 123.8(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
O7 C27 C22 115.77(19) . . ?
O7 C27 C26 123.9(2) . . ?
C26 C27 C22 120.3(2) . . ?
C29 C28 C24 118.7(2) . . ?
C33 C28 C24 123.8(2) . . ?
C33 C28 C29 117.4(2) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.3(2) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C1 121.81(19) . . ?
C29 C30 C31 117.5(2) . . ?
C31 C30 C1 120.63(19) . . ?
O8 C31 C30 115.30(19) . . ?
O8 C31 C32 124.0(2) . . ?
C32 C31 C30 120.7(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 121.1(2) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
O7 C34 C35 107.9(2) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
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 . . ?
O8 C36 H36A 110.0 . . ?
O8 C36 H36B 110.0 . . ?
O8 C36 C37 108.7(2) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
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 . . ?
C39 C38 C43 118.6(3) . . ?
C39 C38 C45 122.1(3) . . ?
C43 C38 C45 119.4(3) . . ?
C38 C39 C40 118.6(3) . . ?
C38 C39 C44 121.3(3) . . ?
C40 C39 C44 120.0(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(3) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 H43 119.0 . . ?
C42 C43 C38 121.9(3) . . ?
C42 C43 H43 119.0 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 C3 C4 C5 -179.35(18) . . . . ?
O1 C3 C4 C11 2.9(3) . . . . ?
O2 C5 C6 C7 179.1(2) . . . . ?
O4 C13 C14 C15 179.1(2) . . . . ?
O5 C15 C16 C17 179.59(19) . . . . ?
O5 C15 C16 C21 5.6(3) . . . . ?
O8 C31 C32 C33 -177.9(2) . . . . ?
C1 C2 C3 O1 -7.1(3) . . . . ?
C1 C2 C3 C4 169.5(2) . . . . ?
C1 C2 C7 O3 6.1(3) . . . . ?
C1 C2 C7 C6 -172.8(2) . . . . ?
C1 C30 C31 O8 -0.6(3) . . . . ?
C1 C30 C31 C32 -180.0(2) . . . . ?
C2 C1 C30 C29 6.1(3) . . . . ?
C2 C1 C30 C31 -176.02(19) . . . . ?
C2 C3 C4 C5 4.1(3) . . . . ?
C2 C3 C4 C11 -173.6(2) . . . . ?
C3 C2 C7 O3 179.40(19) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
C3 C4 C5 O2 178.04(18) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C3 C4 C11 C12 65.3(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C4 C11 C12 C13 -112.6(2) . . . . ?
C4 C11 C12 C17 64.2(3) . . . . ?
C5 C4 C11 C12 -112.3(2) . . . . ?
C5 C6 C7 O3 -176.8(2) . . . . ?
C5 C6 C7 C2 2.1(3) . . . . ?
C7 C2 C3 O1 179.73(19) . . . . ?
C7 C2 C3 C4 -3.7(3) . . . . ?
C8 O1 C3 C2 -92.8(2) . . . . ?
C8 O1 C3 C4 90.4(2) . . . . ?
C9 O2 C5 C4 167.6(2) . . . . ?
C9 O2 C5 C6 -13.1(3) . . . . ?
C10 O3 C7 C2 173.5(2) . . . . ?
C10 O3 C7 C6 -7.6(3) . . . . ?
C11 C4 C5 O2 -4.3(3) . . . . ?
C11 C4 C5 C6 176.4(2) . . . . ?
C11 C12 C13 O4 -5.2(3) . . . . ?
C11 C12 C13 C14 175.5(2) . . . . ?
C11 C12 C17 O6 4.2(3) . . . . ?
C11 C12 C17 C16 -172.82(19) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C13 C12 C17 O6 -178.79(18) . . . . ?
C13 C12 C17 C16 4.2(3) . . . . ?
C13 C14 C15 O5 -177.0(2) . . . . ?
C13 C14 C15 C16 2.2(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 C21 -173.7(2) . . . . ?
C15 C16 C17 O6 179.28(18) . . . . ?
C15 C16 C17 C12 -3.7(3) . . . . ?
C15 C16 C21 C22 85.5(2) . . . . ?
C16 C21 C22 C23 7.0(3) . . . . ?
C16 C21 C22 C27 -175.5(2) . . . . ?
C17 C12 C13 O4 177.91(18) . . . . ?
C17 C12 C13 C14 -1.4(3) . . . . ?
C17 C16 C21 C22 -88.2(3) . . . . ?
C18 O4 C13 C12 170.2(2) . . . . ?
C18 O4 C13 C14 -10.5(3) . . . . ?
C19 O5 C15 C14 -7.0(3) . . . . ?
C19 O5 C15 C16 173.8(2) . . . . ?
C20 O6 C17 C12 89.0(2) . . . . ?
C20 O6 C17 C16 -93.8(2) . . . . ?
C21 C16 C17 O6 -6.7(3) . . . . ?
C21 C16 C17 C12 170.3(2) . . . . ?
C21 C22 C23 C24 176.8(2) . . . . ?
C21 C22 C27 O7 1.7(3) . . . . ?
C21 C22 C27 C26 -178.6(2) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C22 C23 C24 C28 -176.3(2) . . . . ?
C23 C22 C27 O7 179.2(2) . . . . ?
C23 C22 C27 C26 -1.0(3) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C23 C24 C28 C29 39.7(3) . . . . ?
C23 C24 C28 C33 -138.7(2) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C24 C28 C29 C30 -176.3(2) . . . . ?
C24 C28 C33 C32 175.7(2) . . . . ?
C25 C24 C28 C29 -138.5(2) . . . . ?
C25 C24 C28 C33 43.1(3) . . . . ?
C25 C26 C27 O7 -178.8(2) . . . . ?
C25 C26 C27 C22 1.5(4) . . . . ?
C27 O7 C34 C35 -177.4(2) . . . . ?
C27 C22 C23 C24 -0.7(3) . . . . ?
C28 C24 C25 C26 176.6(2) . . . . ?
C28 C29 C30 C1 178.1(2) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C28 C33 C32 -2.7(3) . . . . ?
C29 C30 C31 O8 177.42(19) . . . . ?
C29 C30 C31 C32 -2.0(3) . . . . ?
C30 C1 C2 C3 -86.8(3) . . . . ?
C30 C1 C2 C7 86.0(3) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C31 O8 C36 C37 -177.2(2) . . . . ?
C31 C32 C33 C28 0.9(4) . . . . ?
C33 C28 C29 C30 2.2(3) . . . . ?
C34 O7 C27 C22 -173.6(2) . . . . ?
C34 O7 C27 C26 6.7(3) . . . . ?
C36 O8 C31 C30 -175.2(2) . . . . ?
C36 O8 C31 C32 4.1(3) . . . . ?
C38 C39 C40 C41 -0.5(4) . . . . ?
C39 C38 C43 C42 0.1(4) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C38 -0.2(5) . . . . ?
C43 C38 C39 C40 0.2(4) . . . . ?
C43 C38 C39 C44 179.8(3) . . . . ?
C44 C39 C40 C41 179.9(3) . . . . ?
C45 C38 C39 C40 179.7(3) . . . . ?
C45 C38 C39 C44 -0.7(4) . . . . ?
C45 C38 C43 C42 -179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.821(3)
2 0.179(3)

####################################################################### 
# 
# 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_220716104821_f_0m
_database_code_depnum_ccdc_archive 'CCDC 2214284'
loop_
_audit_author_name
_audit_author_address
'Yuhao Wang'
;Northeastern University
China
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_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         'C37 H42 O8, C8 H10'
_chemical_formula_sum            'C45 H52 O8'
_chemical_formula_weight         720.86
_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           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                   10.8496(4)
_cell_length_b                   13.1599(5)
_cell_length_c                   15.6652(7)
_cell_angle_alpha                109.8910(10)
_cell_angle_beta                 97.3970(10)
_cell_angle_gamma                105.8220(10)
_cell_volume                     1961.96(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1400 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9636.
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    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                7135
_reflns_number_total             8662
_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       ?
_computing_data_reduction        'SAINT V8.40B (?, 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         0.487
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+0.8788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1277
_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:
 C11(H11A,H11B), C21(H21A,H21B), C1(H1A,H1B), C34(H34A,H34B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C33(H33), C14(H14), C6(H6), C29(H29), C30(H30), C25(H25), C24(H24),
 C38(H38), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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 0.30481(10) 0.26953(9) 0.70151(7) 0.0264(2) Uani 1 1 d . . . . .
O2 O 0.14794(10) 0.45937(9) 0.52703(7) 0.0299(2) Uani 1 1 d . . . . .
O6 O 0.29910(10) 0.62292(9) 0.72795(7) 0.0271(2) Uani 1 1 d . . . . .
O4 O 0.13553(10) 0.33314(9) 0.83926(7) 0.0280(2) Uani 1 1 d . . . . .
O5 O 0.47080(10) 0.69744(9) 1.04376(7) 0.0322(2) Uani 1 1 d . . . . .
O7 O 0.71217(10) 0.95963(9) 0.93424(8) 0.0320(2) Uani 1 1 d . . . . .
O3 O 0.47854(11) 0.28493(10) 0.44330(7) 0.0341(3) Uani 1 1 d . . . . .
O8 O 0.71006(10) 0.16915(9) 0.65090(8) 0.0360(3) Uani 1 1 d . . . . .
C4 C 0.22681(13) 0.36717(11) 0.61569(9) 0.0210(3) Uani 1 1 d . . . . .
C12 C 0.21814(12) 0.47579(11) 0.78233(9) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.30758(13) 0.30435(11) 0.62757(9) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.14022(13) 0.39609(12) 0.68270(9) 0.0219(3) Uani 1 1 d . . . . .
H11A H 0.082287 0.323924 0.683365 0.026 Uiso 1 1 calc R . . . .
H11B H 0.082836 0.432721 0.659257 0.026 Uiso 1 1 calc R . . . .
C13 C 0.21888(13) 0.44182(12) 0.85766(10) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.39418(13) 0.27781(12) 0.57187(9) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.23092(13) 0.40085(12) 0.54024(10) 0.0240(3) Uani 1 1 d . . . . .
C17 C 0.29978(13) 0.58699(11) 0.80127(9) 0.0210(3) Uani 1 1 d . . . . .
C16 C 0.38651(13) 0.66153(11) 0.88775(9) 0.0220(3) Uani 1 1 d . . . . .
C26 C 0.74452(13) 0.63362(12) 0.81881(10) 0.0252(3) Uani 1 1 d . . . . .
C27 C 0.62922(13) 0.65101(12) 0.84233(10) 0.0236(3) Uani 1 1 d . . . . .
H27 H 0.555518 0.585595 0.831898 0.028 Uiso 1 1 calc R . . . .
C22 C 0.61724(13) 0.75851(12) 0.87994(9) 0.0229(3) Uani 1 1 d . . . . .
C28 C 0.74460(13) 0.51444(12) 0.77488(10) 0.0249(3) Uani 1 1 d . . . . .
C33 C 0.63153(13) 0.43019(12) 0.70797(10) 0.0236(3) Uani 1 1 d . . . . .
H33 H 0.559535 0.452790 0.690277 0.028 Uiso 1 1 calc R . . . .
C14 C 0.29952(14) 0.51483(12) 0.94656(10) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.296732 0.491069 0.997365 0.030 Uiso 1 1 calc R . . . .
C7 C 0.39355(13) 0.31291(12) 0.49723(10) 0.0251(3) Uani 1 1 d . . . . .
C6 C 0.31212(14) 0.37304(13) 0.48039(10) 0.0269(3) Uani 1 1 d . . . . .
H6 H 0.311899 0.394940 0.428523 0.032 Uiso 1 1 calc R . . . .
C23 C 0.72782(14) 0.85452(12) 0.89623(10) 0.0264(3) Uani 1 1 d . . . . .
C32 C 0.61991(13) 0.31595(12) 0.66660(10) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.48812(13) 0.77338(12) 0.90025(10) 0.0245(3) Uani 1 1 d . . . . .
H21A H 0.506083 0.829419 0.965329 0.029 Uiso 1 1 calc R . . . .
H21B H 0.451893 0.804947 0.857751 0.029 Uiso 1 1 calc R . . . .
C31 C 0.72729(14) 0.28387(12) 0.69350(10) 0.0271(3) Uani 1 1 d . . . . .
C29 C 0.84958(14) 0.48012(13) 0.79901(11) 0.0290(3) Uani 1 1 d . . . . .
H29 H 0.928041 0.535475 0.843297 0.035 Uiso 1 1 calc R . . . .
C1 C 0.49426(14) 0.22571(12) 0.59683(10) 0.0256(3) Uani 1 1 d . . . . .
H1A H 0.516859 0.182881 0.539151 0.031 Uiso 1 1 calc R . . . .
H1B H 0.454557 0.170343 0.623803 0.031 Uiso 1 1 calc R . . . .
C15 C 0.38393(13) 0.62254(12) 0.96022(9) 0.0237(3) Uani 1 1 d . . . . .
C30 C 0.84130(14) 0.36546(13) 0.75908(11) 0.0303(3) Uani 1 1 d . . . . .
H30 H 0.913521 0.343054 0.776671 0.036 Uiso 1 1 calc R . . . .
C25 C 0.85168(14) 0.73015(13) 0.83577(11) 0.0322(3) Uani 1 1 d . . . . .
H25 H 0.931551 0.721535 0.821230 0.039 Uiso 1 1 calc R . . . .
C24 C 0.84338(15) 0.83988(13) 0.87400(12) 0.0333(3) Uani 1 1 d . . . . .
H24 H 0.917508 0.905200 0.884912 0.040 Uiso 1 1 calc R . . . .
C34 C 0.81877(16) 1.05894(13) 0.94549(13) 0.0391(4) Uani 1 1 d . . . . .
H34A H 0.832574 1.056089 0.883580 0.047 Uiso 1 1 calc R . . . .
H34B H 0.901307 1.061841 0.983053 0.047 Uiso 1 1 calc R . . . .
C8 C 0.21026(17) 0.15755(14) 0.67459(12) 0.0364(4) Uani 1 1 d . . . . .
H8A H 0.230583 0.102354 0.623149 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.121528 0.158514 0.654023 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.213861 0.135013 0.728140 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.19824(18) 0.67220(14) 0.71814(12) 0.0381(4) Uani 1 1 d . . . . .
H20A H 0.191611 0.684709 0.659763 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.220720 0.745786 0.771267 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.113425 0.619825 0.716669 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.46766(18) 0.30426(17) 0.35884(12) 0.0422(4) Uani 1 1 d . . . . .
H10A H 0.376079 0.266300 0.321437 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.525855 0.272770 0.323046 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.493580 0.386973 0.373999 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.16076(18) 0.50697(18) 0.45800(13) 0.0431(4) Uani 1 1 d . . . . .
H9A H 0.139252 0.444891 0.396119 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.251759 0.558499 0.472055 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.100094 0.550223 0.458380 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.81250(17) 0.13022(15) 0.68003(15) 0.0478(5) Uani 1 1 d . . . . .
H36A H 0.820723 0.139864 0.746236 0.057 Uiso 1 1 calc R . . . .
H36B H 0.898121 0.175177 0.674215 0.057 Uiso 1 1 calc R . . . .
C18 C 0.1486(2) 0.28868(16) 0.90967(13) 0.0473(5) Uani 1 1 d . . . . .
H18A H 0.090706 0.208287 0.885193 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.123580 0.333696 0.964347 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.240483 0.293431 0.927986 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.46538(18) 0.66600(16) 1.12219(11) 0.0396(4) Uani 1 1 d . . . . .
H19A H 0.489999 0.597058 1.110768 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.375454 0.650230 1.131236 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.526982 0.729105 1.178427 0.059 Uiso 1 1 calc GR . . . .
C38 C 0.2918(2) -0.08493(15) 0.65634(14) 0.0473(4) Uani 1 1 d . . . . .
H38 H 0.334303 -0.101494 0.606479 0.057 Uiso 1 1 calc R . . . .
C35 C 0.7839(2) 1.16330(15) 0.99446(16) 0.0538(5) Uani 1 1 d . . . . .
H35A H 0.706232 1.162790 0.954460 0.081 Uiso 1 1 calc GR . . . .
H35B H 0.858485 1.232723 1.007262 0.081 Uiso 1 1 calc GR . . . .
H35C H 0.764158 1.162424 1.053571 0.081 Uiso 1 1 calc GR . . . .
C39 C 0.36679(19) -0.02650(16) 0.74584(15) 0.0477(5) Uani 1 1 d . . . . .
C43 C 0.1556(3) -0.12078(18) 0.6360(2) 0.0767(9) Uani 1 1 d . . . . .
C37 C 0.7759(2) 0.00502(18) 0.6177(2) 0.0714(7) Uani 1 1 d . . . . .
H37A H 0.764885 -0.003778 0.552202 0.107 Uiso 1 1 calc GR . . . .
H37B H 0.692937 -0.039065 0.625992 0.107 Uiso 1 1 calc GR . . . .
H37C H 0.846125 -0.023467 0.634391 0.107 Uiso 1 1 calc GR . . . .
C40 C 0.3073(3) -0.00305(19) 0.81793(16) 0.0646(6) Uani 1 1 d . . . . .
H40 H 0.360079 0.037981 0.880310 0.078 Uiso 1 1 calc R . . . .
C41 C 0.1769(3) -0.0365(3) 0.8026(3) 0.0808(9) Uani 1 1 d . . . . .
H41 H 0.137742 -0.019583 0.854251 0.097 Uiso 1 1 calc R . . . .
C42 C 0.0970(2) -0.0953(3) 0.7133(3) 0.0922(12) Uani 1 1 d . . . . .
H42 H 0.003636 -0.118560 0.703363 0.111 Uiso 1 1 calc R . . . .
C44 C 0.5147(3) 0.0122(3) 0.7648(3) 0.1139(14) Uani 1 1 d . . . . .
H44A H 0.540855 -0.038798 0.714116 0.171 Uiso 1 1 calc GR . . . .
H44B H 0.551317 0.009762 0.824323 0.171 Uiso 1 1 calc GR . . . .
H44C H 0.548617 0.090974 0.768323 0.171 Uiso 1 1 calc GR . . . .
C45 C 0.0772(5) -0.1825(3) 0.5368(3) 0.189(3) Uani 1 1 d . . . . .
H45A H 0.137134 -0.192128 0.495308 0.284 Uiso 1 1 calc GR . . . .
H45B H 0.025147 -0.137825 0.521840 0.284 Uiso 1 1 calc GR . . . .
H45C H 0.017695 -0.258098 0.528193 0.284 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 C3 1.3839(16) . ?
O1 C8 1.4294(19) . ?
O2 C5 1.3729(16) . ?
O2 C9 1.4259(18) . ?
O6 C17 1.3827(16) . ?
O6 C20 1.4329(19) . ?
O4 C13 1.3761(16) . ?
O4 C18 1.4223(19) . ?
O5 C15 1.3677(17) . ?
O5 C19 1.4266(19) . ?
O7 C23 1.3750(17) . ?
O7 C34 1.4294(18) . ?
O3 C7 1.3687(17) . ?
O3 C10 1.426(2) . ?
O8 C31 1.3741(18) . ?
O8 C36 1.4300(19) . ?
C4 C3 1.3942(18) . ?
C4 C11 1.5186(18) . ?
C4 C5 1.3981(19) . ?
C12 C11 1.5211(18) . ?
C12 C13 1.3967(19) . ?
C12 C17 1.3943(19) . ?
C3 C2 1.3960(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.395(2) . ?
C2 C7 1.396(2) . ?
C2 C1 1.5103(18) . ?
C5 C6 1.394(2) . ?
C17 C16 1.3954(19) . ?
C16 C21 1.5111(19) . ?
C16 C15 1.3963(19) . ?
C26 C27 1.4038(19) . ?
C26 C28 1.483(2) . ?
C26 C25 1.386(2) . ?
C27 H27 0.9500 . ?
C27 C22 1.3850(19) . ?
C22 C23 1.4057(19) . ?
C22 C21 1.5245(19) . ?
C28 C33 1.403(2) . ?
C28 C29 1.389(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(2) . ?
C7 C6 1.393(2) . ?
C6 H6 0.9500 . ?
C23 C24 1.389(2) . ?
C32 C31 1.4056(19) . ?
C32 C1 1.5211(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 C30 1.392(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.396(2) . ?
C24 H24 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.503(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.508(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.360(3) . ?
C38 C43 1.379(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 C40 1.359(3) . ?
C39 C44 1.501(3) . ?
C43 C42 1.421(5) . ?
C43 C45 1.491(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.325(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(5) . ?
C42 H42 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C3 O1 C8 112.08(11) . . ?
C5 O2 C9 117.74(12) . . ?
C17 O6 C20 112.24(11) . . ?
C13 O4 C18 117.87(12) . . ?
C15 O5 C19 117.46(12) . . ?
C23 O7 C34 117.52(12) . . ?
C7 O3 C10 117.16(12) . . ?
C31 O8 C36 117.82(12) . . ?
C3 C4 C11 120.35(12) . . ?
C3 C4 C5 116.56(12) . . ?
C5 C4 C11 123.09(12) . . ?
C13 C12 C11 123.31(12) . . ?
C17 C12 C11 120.07(12) . . ?
C17 C12 C13 116.52(12) . . ?
O1 C3 C4 117.66(12) . . ?
O1 C3 C2 117.97(12) . . ?
C4 C3 C2 124.33(12) . . ?
C4 C11 C12 113.53(11) . . ?
C4 C11 H11A 108.9 . . ?
C4 C11 H11B 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O4 C13 C12 116.35(12) . . ?
O4 C13 C14 122.18(12) . . ?
C14 C13 C12 121.47(12) . . ?
C3 C2 C1 121.94(12) . . ?
C7 C2 C3 116.60(12) . . ?
C7 C2 C1 121.12(12) . . ?
O2 C5 C4 116.29(12) . . ?
O2 C5 C6 122.24(12) . . ?
C6 C5 C4 121.44(13) . . ?
O6 C17 C12 117.45(12) . . ?
O6 C17 C16 118.23(12) . . ?
C12 C17 C16 124.23(12) . . ?
C17 C16 C21 121.90(12) . . ?
C17 C16 C15 116.60(12) . . ?
C15 C16 C21 121.20(12) . . ?
C27 C26 C28 119.00(12) . . ?
C25 C26 C27 117.46(13) . . ?
C25 C26 C28 123.52(13) . . ?
C26 C27 H27 118.3 . . ?
C22 C27 C26 123.46(13) . . ?
C22 C27 H27 118.3 . . ?
C27 C22 C23 117.57(13) . . ?
C27 C22 C21 121.81(12) . . ?
C23 C22 C21 120.59(12) . . ?
C33 C28 C26 118.95(12) . . ?
C29 C28 C26 123.37(13) . . ?
C29 C28 C33 117.64(13) . . ?
C28 C33 H33 118.4 . . ?
C32 C33 C28 123.14(13) . . ?
C32 C33 H33 118.4 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.48(13) . . ?
C15 C14 H14 120.3 . . ?
O3 C7 C2 115.39(12) . . ?
O3 C7 C6 123.11(13) . . ?
C6 C7 C2 121.50(13) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.50(13) . . ?
C7 C6 H6 120.2 . . ?
O7 C23 C22 115.74(12) . . ?
O7 C23 C24 124.05(13) . . ?
C24 C23 C22 120.21(13) . . ?
C33 C32 C31 117.75(13) . . ?
C33 C32 C1 122.00(12) . . ?
C31 C32 C1 120.21(12) . . ?
C16 C21 C22 112.27(11) . . ?
C16 C21 H21A 109.2 . . ?
C16 C21 H21B 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O8 C31 C32 115.36(12) . . ?
O8 C31 C30 124.08(13) . . ?
C30 C31 C32 120.56(13) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.87(13) . . ?
C30 C29 H29 119.6 . . ?
C2 C1 C32 112.31(11) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C32 C1 H1A 109.1 . . ?
C32 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O5 C15 C16 115.02(12) . . ?
O5 C15 C14 123.44(13) . . ?
C14 C15 C16 121.53(12) . . ?
C31 C30 C29 120.02(13) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.65(14) . . ?
C24 C25 H25 119.7 . . ?
C23 C24 C25 120.65(13) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
O7 C34 C35 108.03(14) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O8 C36 H36A 110.2 . . ?
O8 C36 H36B 110.2 . . ?
O8 C36 C37 107.53(15) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C39 C38 H38 119.1 . . ?
C39 C38 C43 121.8(2) . . ?
C43 C38 H38 119.1 . . ?
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 . . ?
C38 C39 C44 120.1(3) . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 C44 120.2(3) . . ?
C38 C43 C42 116.8(2) . . ?
C38 C43 C45 120.1(4) . . ?
C42 C43 C45 123.1(4) . . ?
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 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.3(2) . . ?
C41 C42 H42 120.3 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 . . ?

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 C3 C2 C7 179.28(12) . . . . ?
O1 C3 C2 C1 -7.32(19) . . . . ?
O2 C5 C6 C7 -179.61(13) . . . . ?
O6 C17 C16 C21 -6.55(19) . . . . ?
O6 C17 C16 C15 179.68(11) . . . . ?
O4 C13 C14 C15 178.44(12) . . . . ?
O7 C23 C24 C25 179.82(14) . . . . ?
O3 C7 C6 C5 -178.27(13) . . . . ?
O8 C31 C30 C29 -179.69(14) . . . . ?
C4 C3 C2 C7 -3.0(2) . . . . ?
C4 C3 C2 C1 170.35(13) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
C12 C13 C14 C15 -1.9(2) . . . . ?
C12 C17 C16 C21 169.97(12) . . . . ?
C12 C17 C16 C15 -3.8(2) . . . . ?
C3 C4 C11 C12 65.03(16) . . . . ?
C3 C4 C5 O2 177.91(12) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C3 C2 C7 O3 -179.46(12) . . . . ?
C3 C2 C7 C6 1.1(2) . . . . ?
C3 C2 C1 C32 -83.63(16) . . . . ?
C11 C4 C3 O1 0.37(18) . . . . ?
C11 C4 C3 C2 -177.30(12) . . . . ?
C11 C4 C5 O2 -2.17(19) . . . . ?
C11 C4 C5 C6 179.75(13) . . . . ?
C11 C12 C13 O4 -5.29(19) . . . . ?
C11 C12 C13 C14 175.02(12) . . . . ?
C11 C12 C17 O6 4.38(18) . . . . ?
C11 C12 C17 C16 -172.16(12) . . . . ?
C13 C12 C11 C4 -112.77(14) . . . . ?
C13 C12 C17 O6 -179.10(11) . . . . ?
C13 C12 C17 C16 4.4(2) . . . . ?
C13 C14 C15 O5 -176.80(13) . . . . ?
C13 C14 C15 C16 2.5(2) . . . . ?
C2 C7 C6 C5 1.2(2) . . . . ?
C5 C4 C3 O1 -179.70(11) . . . . ?
C5 C4 C3 C2 2.6(2) . . . . ?
C5 C4 C11 C12 -114.89(14) . . . . ?
C17 C12 C11 C4 63.51(16) . . . . ?
C17 C12 C13 O4 178.31(11) . . . . ?
C17 C12 C13 C14 -1.38(19) . . . . ?
C17 C16 C21 C22 -87.79(16) . . . . ?
C17 C16 C15 O5 179.57(12) . . . . ?
C17 C16 C15 C14 0.2(2) . . . . ?
C26 C27 C22 C23 -0.9(2) . . . . ?
C26 C27 C22 C21 177.07(13) . . . . ?
C26 C28 C33 C32 -176.80(13) . . . . ?
C26 C28 C29 C30 176.41(14) . . . . ?
C26 C25 C24 C23 0.3(2) . . . . ?
C27 C26 C28 C33 39.39(19) . . . . ?
C27 C26 C28 C29 -138.09(15) . . . . ?
C27 C26 C25 C24 -0.6(2) . . . . ?
C27 C22 C23 O7 -179.54(12) . . . . ?
C27 C22 C23 C24 0.6(2) . . . . ?
C27 C22 C21 C16 8.08(19) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C28 C26 C27 C22 -177.23(13) . . . . ?
C28 C26 C25 C24 177.46(15) . . . . ?
C28 C33 C32 C31 0.0(2) . . . . ?
C28 C33 C32 C1 177.77(13) . . . . ?
C28 C29 C30 C31 0.6(2) . . . . ?
C33 C28 C29 C30 -1.1(2) . . . . ?
C33 C32 C31 O8 179.41(13) . . . . ?
C33 C32 C31 C30 -0.5(2) . . . . ?
C33 C32 C1 C2 6.18(19) . . . . ?
C7 C2 C1 C32 89.48(16) . . . . ?
C23 O7 C34 C35 -175.80(15) . . . . ?
C23 C22 C21 C16 -174.00(12) . . . . ?
C32 C31 C30 C29 0.2(2) . . . . ?
C21 C16 C15 O5 5.76(18) . . . . ?
C21 C16 C15 C14 -173.60(13) . . . . ?
C21 C22 C23 O7 2.45(19) . . . . ?
C21 C22 C23 C24 -177.40(14) . . . . ?
C31 O8 C36 C37 -175.14(18) . . . . ?
C31 C32 C1 C2 -176.09(13) . . . . ?
C29 C28 C33 C32 0.8(2) . . . . ?
C1 C2 C7 O3 7.08(19) . . . . ?
C1 C2 C7 C6 -172.41(13) . . . . ?
C1 C32 C31 O8 1.6(2) . . . . ?
C1 C32 C31 C30 -178.35(14) . . . . ?
C15 C16 C21 C22 85.69(15) . . . . ?
C25 C26 C27 C22 0.9(2) . . . . ?
C25 C26 C28 C33 -138.62(15) . . . . ?
C25 C26 C28 C29 43.9(2) . . . . ?
C34 O7 C23 C22 -175.48(14) . . . . ?
C34 O7 C23 C24 4.4(2) . . . . ?
C8 O1 C3 C4 92.13(15) . . . . ?
C8 O1 C3 C2 -90.04(15) . . . . ?
C20 O6 C17 C12 87.76(15) . . . . ?
C20 O6 C17 C16 -95.48(14) . . . . ?
C10 O3 C7 C2 171.21(13) . . . . ?
C10 O3 C7 C6 -9.3(2) . . . . ?
C9 O2 C5 C4 172.63(14) . . . . ?
C9 O2 C5 C6 -9.3(2) . . . . ?
C36 O8 C31 C32 -175.97(15) . . . . ?
C36 O8 C31 C30 4.0(2) . . . . ?
C18 O4 C13 C12 170.17(14) . . . . ?
C18 O4 C13 C14 -10.1(2) . . . . ?
C19 O5 C15 C16 175.23(13) . . . . ?
C19 O5 C15 C14 -5.4(2) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C38 C43 C42 C41 0.6(3) . . . . ?
C39 C38 C43 C42 -0.9(3) . . . . ?
C39 C38 C43 C45 178.7(2) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C43 C38 C39 C40 0.6(3) . . . . ?
C43 C38 C39 C44 -179.2(2) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C44 C39 C40 C41 180.0(2) . . . . ?
C45 C43 C42 C41 -179.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
