# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_kat1_new_a
_database_code_depnum_ccdc_archive 'CCDC 2483694'
loop_
_audit_author_name
_audit_author_address
'Daria Gerasimova'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2026-03-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_audit_creation_date             2026-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '0.5(C Cl4), C20 H32 O3'
_chemical_formula_sum            'C20.50 H32 Cl2 O3'
_chemical_formula_weight         397.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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.
;

_cell_length_a                   12.2364(10)
_cell_length_b                   15.9167(13)
_cell_length_c                   21.4647(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4180.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.9515.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_min         2.289
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8880
_reflns_number_total             9112
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 3871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9112
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.099
_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)+(0.0785P)²+2.8109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1B-H1B
 0.85 with sigma of 0.02
 O1A-H1A
 0.85 with sigma of 0.02
 O3B-H3B
 0.85 with sigma of 0.02
 O3A-H3A
 0.85 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C5A(H5A), C9A(H9A), C16A(H16A), C5B(H5B), C9B(H9B), C16B(H16B)
3.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C6A(H6AA,H6AB), C7A(H7AA,
 H7AB), C11A(H11A,H11B), C12A(H12A,H12B), C14A(H14A,H14B), C15A(H15A,H15B),
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
  C11B(H11C,H11D), C12B(H12C,H12D), C14B(H14C,H14D), C15B(H15C,H15D)
3.c Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C20A(H20A,H20B,H20C), C17B(H17D,
 H17E,H17F), C18B(H18D,H18E,H18F), C20B(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.39749(9) 0.30512(6) 0.43440(5) 0.0399(2) Uani 1 1 d . . . . .
Cl2 Cl 0.21416(11) 0.19199(9) 0.42615(8) 0.0654(4) Uani 1 1 d . . . . .
Cl3 Cl 0.30466(18) 0.24021(9) 0.54707(7) 0.0782(6) Uani 1 1 d . . . . .
Cl4 Cl 0.41878(13) 0.13016(7) 0.46696(6) 0.0544(3) Uani 1 1 d . . . . .
C30 C 0.3337(4) 0.2180(3) 0.4682(2) 0.0410(9) Uani 1 1 d . . . . .
O1A O 0.46101(17) 0.47991(14) 0.39487(10) 0.0158(4) Uani 1 1 d D . . . .
H1A H 0.398(2) 0.492(2) 0.4040(18) 0.017(9) Uiso 1 1 d D . . . .
O2A O 0.48601(18) 0.61770(14) 0.40245(11) 0.0187(4) Uani 1 1 d . . . . .
O3A O 0.49140(16) 0.29354(13) 0.09035(10) 0.0142(4) Uani 1 1 d D . . . .
H3A H 0.486(4) 0.2419(17) 0.100(2) 0.031(12) Uiso 1 1 d D . . . .
C1A C 0.7070(2) 0.58752(18) 0.25526(14) 0.0155(5) Uani 1 1 d . . . . .
H1AA H 0.786614 0.576327 0.254516 0.019 Uiso 1 1 calc R U . . .
H1AB H 0.687063 0.613627 0.214971 0.019 Uiso 1 1 calc R U . . .
C2A C 0.6821(3) 0.64970(18) 0.30787(14) 0.0170(6) Uani 1 1 d . . . . .
H2AA H 0.726914 0.700939 0.302181 0.020 Uiso 1 1 calc R U . . .
H2AB H 0.604227 0.666236 0.305865 0.020 Uiso 1 1 calc R U . . .
C3A C 0.7062(2) 0.61173(18) 0.37143(14) 0.0159(6) Uani 1 1 d . . . . .
H3AA H 0.686122 0.652748 0.404155 0.019 Uiso 1 1 calc R U . . .
H3AB H 0.785616 0.600843 0.374867 0.019 Uiso 1 1 calc R U . . .
C4A C 0.6436(2) 0.52909(18) 0.38286(13) 0.0121(5) Uani 1 1 d . . . . .
C5A C 0.6688(2) 0.46758(17) 0.32812(12) 0.0111(5) Uani 1 1 d . . . . .
H5A H 0.750199 0.461818 0.329206 0.013 Uiso 1 1 calc R U . . .
C6A C 0.6279(2) 0.37701(18) 0.33509(13) 0.0136(5) Uani 1 1 d . . . . .
H6AA H 0.638374 0.357821 0.378549 0.016 Uiso 1 1 calc R U . . .
H6AB H 0.548885 0.374298 0.325289 0.016 Uiso 1 1 calc R U . . .
C7A C 0.6915(2) 0.32019(17) 0.29065(13) 0.0130(5) Uani 1 1 d . . . . .
H7AA H 0.770325 0.323116 0.300936 0.016 Uiso 1 1 calc R U . . .
H7AB H 0.667360 0.261349 0.296407 0.016 Uiso 1 1 calc R U . . .
C8A C 0.6750(2) 0.34550(17) 0.22274(12) 0.0107(5) Uani 1 1 d . . . . .
C9A C 0.6982(2) 0.44081(17) 0.21373(12) 0.0110(5) Uani 1 1 d . . . . .
H9A H 0.778684 0.446432 0.220832 0.013 Uiso 1 1 calc R U . . .
C10A C 0.6455(2) 0.50305(17) 0.26179(13) 0.0113(5) Uani 1 1 d . . . . .
C11A C 0.6823(2) 0.46535(18) 0.14459(13) 0.0155(5) Uani 1 1 d . . . . .
H11A H 0.668968 0.526635 0.142461 0.019 Uiso 1 1 calc R U . . .
H11B H 0.751314 0.453910 0.122084 0.019 Uiso 1 1 calc R U . . .
C12A C 0.5886(2) 0.42025(18) 0.11007(13) 0.0150(5) Uani 1 1 d . . . . .
H12A H 0.518682 0.448440 0.120156 0.018 Uiso 1 1 calc R U . . .
H12B H 0.600507 0.425326 0.064603 0.018 Uiso 1 1 calc R U . . .
C13A C 0.5800(2) 0.32755(18) 0.12714(13) 0.0125(5) Uani 1 1 d . . . . .
C14A C 0.5626(2) 0.32002(17) 0.19711(13) 0.0118(5) Uani 1 1 d . . . . .
H14A H 0.543498 0.261798 0.209154 0.014 Uiso 1 1 calc R U . . .
H14B H 0.504565 0.358645 0.211739 0.014 Uiso 1 1 calc R U . . .
C15A C 0.7522(2) 0.29577(18) 0.17801(13) 0.0141(5) Uani 1 1 d . . . . .
H15A H 0.818003 0.329494 0.168328 0.017 Uiso 1 1 calc R U . . .
H15B H 0.775694 0.242552 0.197775 0.017 Uiso 1 1 calc R U . . .
C16A C 0.6869(2) 0.27729(18) 0.11752(13) 0.0132(5) Uani 1 1 d . . . . .
H16A H 0.666996 0.216361 0.118399 0.016 Uiso 1 1 calc R U . . .
C17A C 0.7460(2) 0.2932(2) 0.05625(13) 0.0180(6) Uani 1 1 d . . . . .
H17A H 0.693754 0.289836 0.021755 0.027 Uiso 1 1 calc R U . . .
H17B H 0.803196 0.250775 0.050516 0.027 Uiso 1 1 calc R U . . .
H17C H 0.779220 0.349222 0.057049 0.027 Uiso 1 1 calc R U . . .
C18A C 0.6837(2) 0.49089(19) 0.44520(13) 0.0173(6) Uani 1 1 d . . . . .
H18A H 0.683067 0.534298 0.477579 0.026 Uiso 1 1 calc R U . . .
H18B H 0.758198 0.469429 0.440023 0.026 Uiso 1 1 calc R U . . .
H18C H 0.635138 0.444780 0.457434 0.026 Uiso 1 1 calc R U . . .
C19A C 0.5228(2) 0.54789(18) 0.39302(12) 0.0127(5) Uani 1 1 d . . . . .
C20A C 0.5232(2) 0.51869(18) 0.25026(13) 0.0140(5) Uani 1 1 d . . . . .
H20A H 0.498696 0.566173 0.275730 0.021 Uiso 1 1 calc R U . . .
H20B H 0.481639 0.468333 0.261570 0.021 Uiso 1 1 calc R U . . .
H20C H 0.511401 0.531524 0.206116 0.021 Uiso 1 1 calc R U . . .
O1B O 0.28721(17) 0.33280(14) 0.11984(10) 0.0170(4) Uani 1 1 d D . . . .
H1B H 0.350(3) 0.323(5) 0.107(3) 0.08(2) Uiso 1 1 d D . . . .
O2B O 0.2731(2) 0.41504(19) 0.03712(11) 0.0306(6) Uani 1 1 d . . . . .
O3B O 0.26066(17) 0.50435(16) 0.42543(10) 0.0194(5) Uani 1 1 d D . . . .
H3B H 0.250(4) 0.536(3) 0.4548(17) 0.035(12) Uiso 1 1 d D . . . .
C1B C 0.0575(3) 0.5567(2) 0.14999(15) 0.0216(6) Uani 1 1 d . . . . .
H1BA H -0.022722 0.554047 0.155758 0.026 Uiso 1 1 calc R U . . .
H1BB H 0.081852 0.613458 0.162747 0.026 Uiso 1 1 calc R U . . .
C2B C 0.0833(3) 0.5446(2) 0.08093(15) 0.0254(7) Uani 1 1 d . . . . .
H2BA H 0.041365 0.585921 0.056105 0.030 Uiso 1 1 calc R U . . .
H2BB H 0.162057 0.555095 0.073752 0.030 Uiso 1 1 calc R U . . .
C3B C 0.0550(3) 0.4567(2) 0.05941(14) 0.0218(6) Uani 1 1 d . . . . .
H3BA H 0.077299 0.450510 0.015313 0.026 Uiso 1 1 calc R U . . .
H3BB H -0.025259 0.449493 0.061413 0.026 Uiso 1 1 calc R U . . .
C4B C 0.1092(2) 0.3868(2) 0.09776(13) 0.0160(6) Uani 1 1 d . . . . .
C5B C 0.0811(2) 0.40214(18) 0.16785(12) 0.0128(5) Uani 1 1 d . . . . .
H5B H -0.000601 0.401839 0.168810 0.015 Uiso 1 1 calc R U . . .
C6B C 0.1131(2) 0.33208(18) 0.21298(13) 0.0135(5) Uani 1 1 d . . . . .
H6BA H 0.096925 0.276730 0.194068 0.016 Uiso 1 1 calc R U . . .
H6BB H 0.192469 0.334846 0.221667 0.016 Uiso 1 1 calc R U . . .
C7B C 0.0492(2) 0.34191(18) 0.27352(13) 0.0148(5) Uani 1 1 d . . . . .
H7BA H 0.068531 0.295383 0.302067 0.018 Uiso 1 1 calc R U . . .
H7BB H -0.029988 0.337860 0.264467 0.018 Uiso 1 1 calc R U . . .
C8B C 0.0725(2) 0.42569(18) 0.30571(12) 0.0123(5) Uani 1 1 d . . . . .
C9B C 0.0577(2) 0.49973(18) 0.25937(13) 0.0137(5) Uani 1 1 d . . . . .
H9B H -0.022588 0.500740 0.250600 0.016 Uiso 1 1 calc R U . . .
C10B C 0.1120(2) 0.49068(18) 0.19347(13) 0.0141(5) Uani 1 1 d . . . . .
C11B C 0.0802(3) 0.58433(19) 0.29279(14) 0.0186(6) Uani 1 1 d . . . . .
H11C H 0.099994 0.626652 0.260941 0.022 Uiso 1 1 calc R U . . .
H11D H 0.011580 0.603301 0.312800 0.022 Uiso 1 1 calc R U . . .
C12B C 0.1712(2) 0.58255(19) 0.34277(14) 0.0172(6) Uani 1 1 d . . . . .
H12C H 0.242937 0.588457 0.321935 0.021 Uiso 1 1 calc R U . . .
H12D H 0.161685 0.631345 0.370852 0.021 Uiso 1 1 calc R U . . .
C13B C 0.1716(2) 0.50229(19) 0.38168(13) 0.0140(5) Uani 1 1 d . . . . .
C14B C 0.1849(2) 0.42744(18) 0.33821(13) 0.0128(5) Uani 1 1 d . . . . .
H14C H 0.198645 0.374953 0.361690 0.015 Uiso 1 1 calc R U . . .
H14D H 0.244831 0.436531 0.307979 0.015 Uiso 1 1 calc R U . . .
C15B C -0.0053(2) 0.4402(2) 0.36223(14) 0.0170(6) Uani 1 1 d . . . . .
H15C H -0.067687 0.476139 0.349772 0.020 Uiso 1 1 calc R U . . .
H15D H -0.034303 0.385915 0.377472 0.020 Uiso 1 1 calc R U . . .
C16B C 0.0619(2) 0.4837(2) 0.41368(13) 0.0173(6) Uani 1 1 d . . . . .
H16B H 0.075970 0.440990 0.446916 0.021 Uiso 1 1 calc R U . . .
C17B C 0.0052(3) 0.5587(2) 0.44454(15) 0.0244(7) Uani 1 1 d . . . . .
H17D H 0.054150 0.583590 0.475609 0.037 Uiso 1 1 calc R U . . .
H17E H -0.062035 0.539717 0.464964 0.037 Uiso 1 1 calc R U . . .
H17F H -0.012714 0.600746 0.412809 0.037 Uiso 1 1 calc R U . . .
C18B C 0.0620(3) 0.3019(2) 0.07602(14) 0.0227(6) Uani 1 1 d . . . . .
H18D H 0.063342 0.299278 0.030416 0.034 Uiso 1 1 calc R U . . .
H18E H -0.013449 0.296431 0.090730 0.034 Uiso 1 1 calc R U . . .
H18F H 0.106232 0.256016 0.093119 0.034 Uiso 1 1 calc R U . . .
C19B C 0.2312(2) 0.3821(2) 0.08200(13) 0.0166(6) Uani 1 1 d . . . . .
C20B C 0.2356(2) 0.5063(2) 0.19385(13) 0.0170(6) Uani 1 1 d . . . . .
H20D H 0.261415 0.513777 0.150996 0.026 Uiso 1 1 calc R U . . .
H20E H 0.272733 0.458024 0.212704 0.026 Uiso 1 1 calc R U . . .
H20F H 0.251565 0.556977 0.218085 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C30 1.749(4) . ?
Cl2 C30 1.768(5) . ?
Cl3 C30 1.764(5) . ?
Cl4 C30 1.744(5) . ?
O1A H1A 0.82(2) . ?
O1A C19A 1.320(4) . ?
O2A C19A 1.216(4) . ?
O3A H3A 0.85(2) . ?
O3A C13A 1.446(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.532(4) . ?
C1A C10A 1.547(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.521(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.542(4) . ?
C4A C5A 1.560(4) . ?
C4A C18A 1.549(4) . ?
C4A C19A 1.524(4) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.534(4) . ?
C5A C10A 1.558(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.528(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.526(4) . ?
C8A C9A 1.555(4) . ?
C8A C14A 1.537(4) . ?
C8A C15A 1.562(4) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.569(4) . ?
C9A C11A 1.547(4) . ?
C10A C20A 1.537(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.542(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.524(4) . ?
C13A C14A 1.522(4) . ?
C13A C16A 1.547(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.553(4) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.522(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
O1B H1B 0.83(3) . ?
O1B C19B 1.321(4) . ?
O2B C19B 1.210(4) . ?
O3B H3B 0.82(3) . ?
O3B C13B 1.439(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.528(4) . ?
C1B C10B 1.556(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.513(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.535(4) . ?
C4B C5B 1.562(4) . ?
C4B C18B 1.542(4) . ?
C4B C19B 1.532(4) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.528(4) . ?
C5B C10B 1.559(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.525(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.529(4) . ?
C8B C9B 1.553(4) . ?
C8B C14B 1.542(4) . ?
C8B C15B 1.560(4) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.570(4) . ?
C9B C11B 1.550(4) . ?
C10B C20B 1.532(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.546(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.526(4) . ?
C13B C14B 1.522(4) . ?
C13B C16B 1.537(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.540(4) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.531(4) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C30 Cl2 110.0(3) . . ?
Cl1 C30 Cl3 109.2(2) . . ?
Cl3 C30 Cl2 111.7(3) . . ?
Cl4 C30 Cl1 111.2(3) . . ?
Cl4 C30 Cl2 107.3(2) . . ?
Cl4 C30 Cl3 107.2(3) . . ?
C19A O1A H1A 111(3) . . ?
C13A O3A H3A 107(3) . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A H1AA 108.9 . . ?
C2A C1A H1AB 108.9 . . ?
C2A C1A C10A 113.4(2) . . ?
C10A C1A H1AA 108.9 . . ?
C10A C1A H1AB 108.9 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A C1A 111.5(2) . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C2A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
C2A C3A C4A 112.7(2) . . ?
H3AA C3A H3AB 107.8 . . ?
C4A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C3A C4A C5A 108.5(2) . . ?
C3A C4A C18A 108.4(2) . . ?
C18A C4A C5A 110.0(2) . . ?
C19A C4A C3A 109.7(2) . . ?
C19A C4A C5A 115.0(2) . . ?
C19A C4A C18A 105.1(2) . . ?
C4A C5A H5A 103.7 . . ?
C6A C5A C4A 116.8(2) . . ?
C6A C5A H5A 103.7 . . ?
C6A C5A C10A 111.7(2) . . ?
C10A C5A C4A 115.1(2) . . ?
C10A C5A H5A 103.7 . . ?
C5A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.3 . . ?
C7A C6A C5A 109.2(2) . . ?
C7A C6A H6AA 109.8 . . ?
C7A C6A H6AB 109.8 . . ?
C6A C7A H7AA 109.2 . . ?
C6A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A C6A 111.9(2) . . ?
C8A C7A H7AA 109.2 . . ?
C8A C7A H7AB 109.2 . . ?
C7A C8A C9A 110.6(2) . . ?
C7A C8A C14A 113.0(2) . . ?
C7A C8A C15A 111.9(2) . . ?
C9A C8A C15A 107.9(2) . . ?
C14A C8A C9A 112.1(2) . . ?
C14A C8A C15A 100.8(2) . . ?
C8A C9A H9A 104.4 . . ?
C8A C9A C10A 117.3(2) . . ?
C10A C9A H9A 104.4 . . ?
C11A C9A C8A 110.0(2) . . ?
C11A C9A H9A 104.4 . . ?
C11A C9A C10A 114.8(2) . . ?
C1A C10A C5A 108.0(2) . . ?
C1A C10A C9A 106.8(2) . . ?
C5A C10A C9A 107.3(2) . . ?
C20A C10A C1A 108.6(2) . . ?
C20A C10A C5A 112.6(2) . . ?
C20A C10A C9A 113.4(2) . . ?
C9A C11A H11A 108.3 . . ?
C9A C11A H11B 108.3 . . ?
H11A C11A H11B 107.4 . . ?
C12A C11A C9A 115.9(2) . . ?
C12A C11A H11A 108.3 . . ?
C12A C11A H11B 108.3 . . ?
C11A C12A H12A 109.0 . . ?
C11A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C13A C12A C11A 112.7(2) . . ?
C13A C12A H12A 109.0 . . ?
C13A C12A H12B 109.0 . . ?
O3A C13A C12A 106.5(2) . . ?
O3A C13A C14A 113.9(2) . . ?
O3A C13A C16A 111.5(2) . . ?
C12A C13A C16A 114.2(2) . . ?
C14A C13A C12A 108.9(2) . . ?
C14A C13A C16A 102.1(2) . . ?
C8A C14A H14A 111.4 . . ?
C8A C14A H14B 111.4 . . ?
C13A C14A C8A 102.0(2) . . ?
C13A C14A H14A 111.4 . . ?
C13A C14A H14B 111.4 . . ?
H14A C14A H14B 109.2 . . ?
C8A C15A H15A 110.2 . . ?
C8A C15A H15B 110.2 . . ?
H15A C15A H15B 108.5 . . ?
C16A C15A C8A 107.4(2) . . ?
C16A C15A H15A 110.2 . . ?
C16A C15A H15B 110.2 . . ?
C13A C16A C15A 103.0(2) . . ?
C13A C16A H16A 107.0 . . ?
C15A C16A H16A 107.0 . . ?
C17A C16A C13A 115.5(2) . . ?
C17A C16A C15A 116.5(2) . . ?
C17A C16A H16A 107.0 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O1A C19A C4A 113.5(2) . . ?
O2A C19A O1A 122.2(3) . . ?
O2A C19A C4A 124.2(3) . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B O1B H1B 113(5) . . ?
C13B O3B H3B 113(4) . . ?
H1BA C1B H1BB 107.6 . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
C2B C1B C10B 114.1(3) . . ?
C10B C1B H1BA 108.7 . . ?
C10B C1B H1BB 108.7 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B C1B 111.4(3) . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
C2B C3B H3BA 108.7 . . ?
C2B C3B H3BB 108.7 . . ?
C2B C3B C4B 114.0(3) . . ?
H3BA C3B H3BB 107.6 . . ?
C4B C3B H3BA 108.7 . . ?
C4B C3B H3BB 108.7 . . ?
C3B C4B C5B 107.9(2) . . ?
C3B C4B C18B 108.1(2) . . ?
C18B C4B C5B 110.2(2) . . ?
C19B C4B C3B 109.8(3) . . ?
C19B C4B C5B 115.8(2) . . ?
C19B C4B C18B 104.8(2) . . ?
C4B C5B H5B 103.9 . . ?
C6B C5B C4B 116.1(2) . . ?
C6B C5B H5B 103.9 . . ?
C6B C5B C10B 112.0(2) . . ?
C10B C5B C4B 115.3(2) . . ?
C10B C5B H5B 103.9 . . ?
C5B C6B H6BA 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.2 . . ?
C7B C6B C5B 109.5(2) . . ?
C7B C6B H6BA 109.8 . . ?
C7B C6B H6BB 109.8 . . ?
C6B C7B H7BA 109.2 . . ?
C6B C7B H7BB 109.2 . . ?
C6B C7B C8B 112.3(2) . . ?
H7BA C7B H7BB 107.9 . . ?
C8B C7B H7BA 109.2 . . ?
C8B C7B H7BB 109.2 . . ?
C7B C8B C9B 110.5(2) . . ?
C7B C8B C14B 112.7(2) . . ?
C7B C8B C15B 111.5(2) . . ?
C9B C8B C15B 108.3(2) . . ?
C14B C8B C9B 112.4(2) . . ?
C14B C8B C15B 100.9(2) . . ?
C8B C9B H9B 104.3 . . ?
C8B C9B C10B 117.3(2) . . ?
C10B C9B H9B 104.3 . . ?
C11B C9B C8B 110.0(2) . . ?
C11B C9B H9B 104.3 . . ?
C11B C9B C10B 114.9(2) . . ?
C1B C10B C5B 107.2(2) . . ?
C1B C10B C9B 107.3(2) . . ?
C5B C10B C9B 107.3(2) . . ?
C20B C10B C1B 108.5(2) . . ?
C20B C10B C5B 112.8(2) . . ?
C20B C10B C9B 113.5(2) . . ?
C9B C11B H11C 108.4 . . ?
C9B C11B H11D 108.4 . . ?
H11C C11B H11D 107.4 . . ?
C12B C11B C9B 115.7(2) . . ?
C12B C11B H11C 108.4 . . ?
C12B C11B H11D 108.4 . . ?
C11B C12B H12C 108.9 . . ?
C11B C12B H12D 108.9 . . ?
H12C C12B H12D 107.7 . . ?
C13B C12B C11B 113.4(2) . . ?
C13B C12B H12C 108.9 . . ?
C13B C12B H12D 108.9 . . ?
O3B C13B C12B 109.9(2) . . ?
O3B C13B C14B 109.7(2) . . ?
O3B C13B C16B 112.0(2) . . ?
C12B C13B C16B 113.8(2) . . ?
C14B C13B C12B 108.7(2) . . ?
C14B C13B C16B 102.5(2) . . ?
C8B C14B H14C 111.5 . . ?
C8B C14B H14D 111.5 . . ?
C13B C14B C8B 101.3(2) . . ?
C13B C14B H14C 111.5 . . ?
C13B C14B H14D 111.5 . . ?
H14C C14B H14D 109.3 . . ?
C8B C15B H15C 110.2 . . ?
C8B C15B H15D 110.2 . . ?
H15C C15B H15D 108.5 . . ?
C16B C15B C8B 107.4(2) . . ?
C16B C15B H15C 110.2 . . ?
C16B C15B H15D 110.2 . . ?
C13B C16B C15B 103.4(2) . . ?
C13B C16B H16B 107.4 . . ?
C15B C16B H16B 107.4 . . ?
C17B C16B C13B 116.0(3) . . ?
C17B C16B C15B 114.7(2) . . ?
C17B C16B H16B 107.4 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4B C18B H18D 109.5 . . ?
C4B C18B H18E 109.5 . . ?
C4B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O1B C19B C4B 113.5(2) . . ?
O2B C19B O1B 121.8(3) . . ?
O2B C19B C4B 124.5(3) . . ?
C10B C20B H20D 109.5 . . ?
C10B C20B H20E 109.5 . . ?
C10B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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
O3A C13A C14A C8A 170.2(2) . . . . ?
O3A C13A C16A C15A -156.4(2) . . . . ?
O3A C13A C16A C17A 75.4(3) . . . . ?
C1A C2A C3A C4A -56.3(3) . . . . ?
C2A C1A C10A C5A -53.0(3) . . . . ?
C2A C1A C10A C9A -168.0(2) . . . . ?
C2A C1A C10A C20A 69.4(3) . . . . ?
C2A C3A C4A C5A 54.3(3) . . . . ?
C2A C3A C4A C18A 173.7(2) . . . . ?
C2A C3A C4A C19A -72.1(3) . . . . ?
C3A C4A C5A C6A 171.4(2) . . . . ?
C3A C4A C5A C10A -54.5(3) . . . . ?
C3A C4A C19A O1A 171.5(2) . . . . ?
C3A C4A C19A O2A -12.9(4) . . . . ?
C4A C5A C6A C7A -160.4(2) . . . . ?
C4A C5A C10A C1A 53.6(3) . . . . ?
C4A C5A C10A C9A 168.3(2) . . . . ?
C4A C5A C10A C20A -66.3(3) . . . . ?
C5A C4A C19A O1A 48.9(3) . . . . ?
C5A C4A C19A O2A -135.5(3) . . . . ?
C5A C6A C7A C8A -61.3(3) . . . . ?
C6A C5A C10A C1A -170.1(2) . . . . ?
C6A C5A C10A C9A -55.3(3) . . . . ?
C6A C5A C10A C20A 70.1(3) . . . . ?
C6A C7A C8A C9A 51.7(3) . . . . ?
C6A C7A C8A C14A -74.9(3) . . . . ?
C6A C7A C8A C15A 172.1(2) . . . . ?
C7A C8A C9A C10A -46.9(3) . . . . ?
C7A C8A C9A C11A 179.5(2) . . . . ?
C7A C8A C14A C13A -163.7(2) . . . . ?
C7A C8A C15A C16A 142.8(2) . . . . ?
C8A C9A C10A C1A 163.4(2) . . . . ?
C8A C9A C10A C5A 47.8(3) . . . . ?
C8A C9A C10A C20A -77.1(3) . . . . ?
C8A C9A C11A C12A 36.4(3) . . . . ?
C8A C15A C16A C13A 7.1(3) . . . . ?
C8A C15A C16A C17A 134.7(3) . . . . ?
C9A C8A C14A C13A 70.5(3) . . . . ?
C9A C8A C15A C16A -95.2(3) . . . . ?
C9A C11A C12A C13A -40.0(3) . . . . ?
C10A C1A C2A C3A 56.0(3) . . . . ?
C10A C5A C6A C7A 64.0(3) . . . . ?
C10A C9A C11A C12A -98.5(3) . . . . ?
C11A C9A C10A C1A -65.1(3) . . . . ?
C11A C9A C10A C5A 179.4(2) . . . . ?
C11A C9A C10A C20A 54.4(3) . . . . ?
C11A C12A C13A O3A -178.6(2) . . . . ?
C11A C12A C13A C14A 58.3(3) . . . . ?
C11A C12A C13A C16A -55.0(3) . . . . ?
C12A C13A C14A C8A -71.2(3) . . . . ?
C12A C13A C16A C15A 82.9(3) . . . . ?
C12A C13A C16A C17A -45.3(3) . . . . ?
C14A C8A C9A C10A 80.3(3) . . . . ?
C14A C8A C9A C11A -53.4(3) . . . . ?
C14A C8A C15A C16A 22.4(3) . . . . ?
C14A C13A C16A C15A -34.4(3) . . . . ?
C14A C13A C16A C17A -162.6(2) . . . . ?
C15A C8A C9A C10A -169.6(2) . . . . ?
C15A C8A C9A C11A 56.7(3) . . . . ?
C15A C8A C14A C13A -44.1(3) . . . . ?
C16A C13A C14A C8A 49.9(2) . . . . ?
C18A C4A C5A C6A 53.1(3) . . . . ?
C18A C4A C5A C10A -172.9(2) . . . . ?
C18A C4A C19A O1A -72.2(3) . . . . ?
C18A C4A C19A O2A 103.4(3) . . . . ?
C19A C4A C5A C6A -65.3(3) . . . . ?
C19A C4A C5A C10A 68.7(3) . . . . ?
O3B C13B C14B C8B 168.6(2) . . . . ?
O3B C13B C16B C15B -151.9(3) . . . . ?
O3B C13B C16B C17B 81.6(3) . . . . ?
C1B C2B C3B C4B -54.9(4) . . . . ?
C2B C1B C10B C5B -52.9(3) . . . . ?
C2B C1B C10B C9B -167.9(3) . . . . ?
C2B C1B C10B C20B 69.2(3) . . . . ?
C2B C3B C4B C5B 53.8(3) . . . . ?
C2B C3B C4B C18B 173.0(3) . . . . ?
C2B C3B C4B C19B -73.2(3) . . . . ?
C3B C4B C5B C6B 171.2(2) . . . . ?
C3B C4B C5B C10B -55.0(3) . . . . ?
C3B C4B C19B O1B 170.0(3) . . . . ?
C3B C4B C19B O2B -14.9(4) . . . . ?
C4B C5B C6B C7B -161.5(2) . . . . ?
C4B C5B C10B C1B 54.3(3) . . . . ?
C4B C5B C10B C9B 169.3(2) . . . . ?
C4B C5B C10B C20B -65.0(3) . . . . ?
C5B C4B C19B O1B 47.5(4) . . . . ?
C5B C4B C19B O2B -137.4(3) . . . . ?
C5B C6B C7B C8B -60.6(3) . . . . ?
C6B C5B C10B C1B -170.0(2) . . . . ?
C6B C5B C10B C9B -55.0(3) . . . . ?
C6B C5B C10B C20B 70.7(3) . . . . ?
C6B C7B C8B C9B 51.4(3) . . . . ?
C6B C7B C8B C14B -75.3(3) . . . . ?
C6B C7B C8B C15B 171.9(2) . . . . ?
C7B C8B C9B C10B -46.9(3) . . . . ?
C7B C8B C9B C11B 179.3(2) . . . . ?
C7B C8B C14B C13B -162.8(2) . . . . ?
C7B C8B C15B C16B 142.6(3) . . . . ?
C8B C9B C10B C1B 162.8(2) . . . . ?
C8B C9B C10B C5B 47.9(3) . . . . ?
C8B C9B C10B C20B -77.4(3) . . . . ?
C8B C9B C11B C12B 35.4(3) . . . . ?
C8B C15B C16B C13B 6.8(3) . . . . ?
C8B C15B C16B C17B 134.1(3) . . . . ?
C9B C8B C14B C13B 71.5(3) . . . . ?
C9B C8B C15B C16B -95.5(3) . . . . ?
C9B C11B C12B C13B -38.7(4) . . . . ?
C10B C1B C2B C3B 54.6(4) . . . . ?
C10B C5B C6B C7B 63.2(3) . . . . ?
C10B C9B C11B C12B -99.6(3) . . . . ?
C11B C9B C10B C1B -65.6(3) . . . . ?
C11B C9B C10B C5B 179.5(2) . . . . ?
C11B C9B C10B C20B 54.2(3) . . . . ?
C11B C12B C13B O3B 178.0(2) . . . . ?
C11B C12B C13B C14B 58.0(3) . . . . ?
C11B C12B C13B C16B -55.5(3) . . . . ?
C12B C13B C14B C8B -71.3(3) . . . . ?
C12B C13B C16B C15B 82.7(3) . . . . ?
C12B C13B C16B C17B -43.8(3) . . . . ?
C14B C8B C9B C10B 80.0(3) . . . . ?
C14B C8B C9B C11B -53.8(3) . . . . ?
C14B C8B C15B C16B 22.6(3) . . . . ?
C14B C13B C16B C15B -34.4(3) . . . . ?
C14B C13B C16B C17B -160.9(3) . . . . ?
C15B C8B C9B C10B -169.4(2) . . . . ?
C15B C8B C9B C11B 56.8(3) . . . . ?
C15B C8B C14B C13B -43.7(3) . . . . ?
C16B C13B C14B C8B 49.4(3) . . . . ?
C18B C4B C5B C6B 53.3(3) . . . . ?
C18B C4B C5B C10B -172.9(2) . . . . ?
C18B C4B C19B O1B -74.1(3) . . . . ?
C18B C4B C19B O2B 101.0(4) . . . . ?
C19B C4B C5B C6B -65.4(4) . . . . ?
C19B C4B C5B C10B 68.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dp2_fin_a
_database_code_depnum_ccdc_archive 'CCDC 2483695'
loop_
_audit_author_name
_audit_author_address
'Daria Gerasimova'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H32 O3'
_chemical_formula_sum            'C20 H32 O3'
_chemical_formula_weight         320.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration rmad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100.00
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.
;

_cell_length_a                   12.0811(7)
_cell_length_b                   14.7248(8)
_cell_length_c                   20.1145(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3578.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1562 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.7752.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39180
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.966
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6467
_reflns_number_total             7818
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.0(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.046
_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)+(0.0396P)²+2.1850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5A(H5A), C16A(H16A), C9A(H9A), C5B(H5B), C9B(H9B), C16B(H16B)
2.b Secondary CH2 refined with riding coordinates:
 C14A(H14C,H14D), C14B(H14A,H14B), C15B(H15A,H15B), C11A(H11C,H11D), C7B(H7BA,
 H7BB), C11B(H11A,H11B), C1B(H1BA,H1BB), C7A(H7AA,H7AB), C6B(H6BA,H6BB),
 C6A(H6AA,H6AB), C12A(H12C,H12D), C1A(H1AA,H1AB), C15A(H15C,H15D), C3B(H3BA,
 H3BB), C12B(H12A,H12B), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C2B(H2BA,H2BB)
2.c Idealised Me refined as rotating group:
 C20B(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C18B(H18A,H18B,H18C), C18A(H18D,
 H18E,H18F), C17A(H17D,H17E,H17F), C17B(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1B O 0.70999(19) 0.31117(15) 0.86957(13) 0.0228(5) Uani 1 1 d . . . . .
O2A O 0.51492(19) 0.55235(16) 0.56642(13) 0.0273(6) Uani 1 1 d . . . . .
O3B O 0.73014(19) 0.41237(19) 0.51059(13) 0.0256(6) Uani 1 1 d . . . . .
O1A O 0.5323(2) 0.40180(18) 0.56188(14) 0.0286(6) Uani 1 1 d . . . . .
O2B O 0.72531(19) 0.44029(16) 0.92528(13) 0.0273(6) Uani 1 1 d . . . . .
O3A O 0.50646(18) 0.25924(18) 0.91542(12) 0.0240(5) Uani 1 1 d . . . . .
C20B C 0.7643(3) 0.4724(2) 0.74961(18) 0.0201(7) Uani 1 1 d . . . . .
H20A H 0.740630 0.500356 0.791472 0.030 Uiso 1 1 calc R U . . .
H20B H 0.723724 0.415502 0.742806 0.030 Uiso 1 1 calc R U . . .
H20C H 0.748951 0.513947 0.712693 0.030 Uiso 1 1 calc R U . . .
C8A C 0.3231(3) 0.2849(2) 0.76791(17) 0.0194(7) Uani 1 1 d . . . . .
C14A C 0.4370(3) 0.2662(2) 0.79917(17) 0.0204(7) Uani 1 1 d . . . . .
H14C H 0.460079 0.202409 0.792071 0.024 Uiso 1 1 calc R U . . .
H14D H 0.494219 0.307228 0.780766 0.024 Uiso 1 1 calc R U . . .
C19B C 0.7667(3) 0.3820(2) 0.89086(17) 0.0194(7) Uani 1 1 d . . . . .
C5A C 0.3250(3) 0.3998(2) 0.64483(17) 0.0207(7) Uani 1 1 d . . . . .
H5A H 0.242836 0.392005 0.643236 0.025 Uiso 1 1 calc R U . . .
C14B C 0.7990(3) 0.3489(2) 0.61437(17) 0.0192(7) Uani 1 1 d . . . . .
H14A H 0.774097 0.288308 0.599093 0.023 Uiso 1 1 calc R U . . .
H14B H 0.742765 0.374961 0.644628 0.023 Uiso 1 1 calc R U . . .
C8B C 0.9140(3) 0.3441(2) 0.64780(17) 0.0185(7) Uani 1 1 d . . . . .
C19A C 0.4749(3) 0.4771(2) 0.57068(17) 0.0223(7) Uani 1 1 d . . . . .
C20A C 0.4697(3) 0.4691(2) 0.72386(18) 0.0221(7) Uani 1 1 d . . . . .
H20D H 0.492821 0.518111 0.693952 0.033 Uiso 1 1 calc R U . . .
H20E H 0.513856 0.414654 0.714796 0.033 Uiso 1 1 calc R U . . .
H20F H 0.480989 0.488024 0.770073 0.033 Uiso 1 1 calc R U . . .
C16A C 0.3098(3) 0.2297(2) 0.88559(17) 0.0220(7) Uani 1 1 d . . . . .
H16A H 0.332787 0.164933 0.891298 0.026 Uiso 1 1 calc R U . . .
C4B C 0.8897(3) 0.3779(2) 0.87167(17) 0.0203(7) Uani 1 1 d . . . . .
C15B C 0.9899(3) 0.3309(2) 0.58591(17) 0.0228(7) Uani 1 1 d . . . . .
H15A H 1.059337 0.365735 0.591325 0.027 Uiso 1 1 calc R U . . .
H15B H 1.008802 0.265884 0.580409 0.027 Uiso 1 1 calc R U . . .
C13A C 0.4164(2) 0.2854(2) 0.87212(18) 0.0207(7) Uani 1 1 d . . . . .
C11A C 0.3069(3) 0.4264(2) 0.83999(18) 0.0225(7) Uani 1 1 d . . . . .
H11C H 0.317394 0.492904 0.836743 0.027 Uiso 1 1 calc R U . . .
H11D H 0.236614 0.415773 0.864123 0.027 Uiso 1 1 calc R U . . .
C7B C 0.9277(3) 0.2652(2) 0.69628(17) 0.0223(7) Uani 1 1 d . . . . .
H7BA H 0.896942 0.209544 0.675699 0.027 Uiso 1 1 calc R U . . .
H7BB H 1.007664 0.254797 0.703906 0.027 Uiso 1 1 calc R U . . .
C13B C 0.8230(3) 0.4118(2) 0.55613(17) 0.0203(7) Uani 1 1 d . . . . .
C4A C 0.3513(3) 0.4582(2) 0.58186(19) 0.0229(7) Uani 1 1 d . . . . .
C10A C 0.3456(2) 0.4478(2) 0.71238(18) 0.0202(7) Uani 1 1 d . . . . .
C9A C 0.2944(3) 0.3880(2) 0.76883(18) 0.0206(7) Uani 1 1 d . . . . .
H9A H 0.212974 0.389993 0.760181 0.025 Uiso 1 1 calc R U . . .
C11B C 0.9368(3) 0.5138(2) 0.63269(18) 0.0220(7) Uani 1 1 d . . . . .
H11A H 0.928280 0.571169 0.657816 0.026 Uiso 1 1 calc R U . . .
H11B H 1.007830 0.517149 0.608297 0.026 Uiso 1 1 calc R U . . .
C10B C 0.8890(2) 0.4525(2) 0.75253(17) 0.0184(7) Uani 1 1 d . . . . .
C5B C 0.9142(2) 0.3670(2) 0.79616(17) 0.0181(7) Uani 1 1 d . . . . .
H5B H 0.996576 0.360905 0.793967 0.022 Uiso 1 1 calc R U . . .
C1B C 0.9482(3) 0.5349(2) 0.78417(18) 0.0259(8) Uani 1 1 d . . . . .
H1BA H 1.029064 0.527164 0.778715 0.031 Uiso 1 1 calc R U . . .
H1BB H 0.926350 0.590442 0.759732 0.031 Uiso 1 1 calc R U . . .
C7A C 0.3090(3) 0.2471(2) 0.69829(17) 0.0219(7) Uani 1 1 d . . . . .
H7AA H 0.229148 0.245309 0.687404 0.026 Uiso 1 1 calc R U . . .
H7AB H 0.337007 0.183886 0.697405 0.026 Uiso 1 1 calc R U . . .
C18B C 0.9377(3) 0.2955(3) 0.90955(18) 0.0255(8) Uani 1 1 d . . . . .
H18A H 0.938266 0.308492 0.957335 0.038 Uiso 1 1 calc R U . . .
H18B H 1.013467 0.283937 0.894352 0.038 Uiso 1 1 calc R U . . .
H18C H 0.891794 0.241929 0.900974 0.038 Uiso 1 1 calc R U . . .
C9B C 0.9436(3) 0.4345(2) 0.68296(17) 0.0199(7) Uani 1 1 d . . . . .
H9B H 1.024372 0.428911 0.692924 0.024 Uiso 1 1 calc R U . . .
C18A C 0.3113(3) 0.4086(3) 0.51821(19) 0.0294(8) Uani 1 1 d . . . . .
H18D H 0.233715 0.390523 0.523679 0.044 Uiso 1 1 calc R U . . .
H18E H 0.356823 0.354477 0.510775 0.044 Uiso 1 1 calc R U . . .
H18F H 0.317911 0.449453 0.479956 0.044 Uiso 1 1 calc R U . . .
C16B C 0.9250(3) 0.3655(2) 0.52454(17) 0.0235(7) Uani 1 1 d . . . . .
H16B H 0.897080 0.310448 0.500717 0.028 Uiso 1 1 calc R U . . .
C6B C 0.8714(3) 0.2803(2) 0.76301(17) 0.0193(7) Uani 1 1 d . . . . .
H6BA H 0.885836 0.227656 0.792393 0.023 Uiso 1 1 calc R U . . .
H6BB H 0.790404 0.285041 0.756382 0.023 Uiso 1 1 calc R U . . .
C6A C 0.3695(3) 0.3023(2) 0.64489(18) 0.0218(7) Uani 1 1 d . . . . .
H6AA H 0.357579 0.274242 0.600723 0.026 Uiso 1 1 calc R U . . .
H6AB H 0.449941 0.302624 0.654142 0.026 Uiso 1 1 calc R U . . .
C12A C 0.4022(3) 0.3869(2) 0.88189(18) 0.0234(8) Uani 1 1 d . . . . .
H12C H 0.471982 0.417969 0.869674 0.028 Uiso 1 1 calc R U . . .
H12D H 0.387661 0.399276 0.929468 0.028 Uiso 1 1 calc R U . . .
C1A C 0.2802(3) 0.5380(2) 0.7120(2) 0.0275(8) Uani 1 1 d . . . . .
H1AA H 0.200018 0.524221 0.712643 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.297853 0.572242 0.753014 0.033 Uiso 1 1 calc R U . . .
C15A C 0.2465(3) 0.2359(2) 0.81900(17) 0.0214(7) Uani 1 1 d . . . . .
H15C H 0.177042 0.270556 0.824976 0.026 Uiso 1 1 calc R U . . .
H15D H 0.227630 0.174286 0.802858 0.026 Uiso 1 1 calc R U . . .
C17A C 0.2442(3) 0.2559(3) 0.94723(18) 0.0263(8) Uani 1 1 d . . . . .
H17D H 0.213414 0.316987 0.941421 0.040 Uiso 1 1 calc R U . . .
H17E H 0.293141 0.255260 0.986088 0.040 Uiso 1 1 calc R U . . .
H17F H 0.183822 0.212431 0.953902 0.040 Uiso 1 1 calc R U . . .
C3B C 0.9491(3) 0.4634(3) 0.89718(18) 0.0269(8) Uani 1 1 d . . . . .
H3BA H 0.928098 0.473594 0.944167 0.032 Uiso 1 1 calc R U . . .
H3BB H 1.030029 0.452842 0.895821 0.032 Uiso 1 1 calc R U . . .
C12B C 0.8422(3) 0.5074(2) 0.58162(19) 0.0222(7) Uani 1 1 d . . . . .
H12A H 0.773159 0.529929 0.602350 0.027 Uiso 1 1 calc R U . . .
H12B H 0.859532 0.547494 0.543494 0.027 Uiso 1 1 calc R U . . .
C2A C 0.3052(3) 0.5978(2) 0.6520(2) 0.0291(9) Uani 1 1 d . . . . .
H2AA H 0.256574 0.651878 0.653208 0.035 Uiso 1 1 calc R U . . .
H2AB H 0.382844 0.619002 0.654638 0.035 Uiso 1 1 calc R U . . .
C3A C 0.2881(3) 0.5482(2) 0.5873(2) 0.0290(8) Uani 1 1 d . . . . .
H3AA H 0.311359 0.588292 0.550348 0.035 Uiso 1 1 calc R U . . .
H3AB H 0.208025 0.535860 0.581741 0.035 Uiso 1 1 calc R U . . .
C2B C 0.9229(3) 0.5484(2) 0.85766(19) 0.0286(8) Uani 1 1 d . . . . .
H2BA H 0.967204 0.599738 0.874973 0.034 Uiso 1 1 calc R U . . .
H2BB H 0.843612 0.563744 0.863161 0.034 Uiso 1 1 calc R U . . .
C17B C 0.9901(3) 0.4199(3) 0.47439(19) 0.0317(9) Uani 1 1 d . . . . .
H17A H 0.940981 0.439182 0.438274 0.048 Uiso 1 1 calc R U . . .
H17B H 1.049891 0.382397 0.456251 0.048 Uiso 1 1 calc R U . . .
H17C H 1.021716 0.473574 0.496108 0.048 Uiso 1 1 calc R U . . .
H3A H 0.509(4) 0.200(3) 0.916(2) 0.044(13) Uiso 1 1 d . . . . .
H3B H 0.739(4) 0.456(3) 0.486(2) 0.044(14) Uiso 1 1 d . . . . .
H1A H 0.602(5) 0.414(4) 0.547(3) 0.079(18) Uiso 1 1 d . . . . .
H1B H 0.645(5) 0.307(4) 0.890(3) 0.068(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1B C19B 1.319(4) . ?
O1B H1B 0.89(5) . ?
O2A C19A 1.212(4) . ?
O3B C13B 1.448(4) . ?
O3B H3B 0.82(5) . ?
O1A C19A 1.320(4) . ?
O1A H1A 0.91(6) . ?
O2B C19B 1.211(4) . ?
O3A C13A 1.445(4) . ?
O3A H3A 0.88(5) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C20B C10B 1.536(4) . ?
C8A C14A 1.537(4) . ?
C8A C9A 1.557(4) . ?
C8A C7A 1.517(5) . ?
C8A C15A 1.559(5) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C13A 1.515(5) . ?
C19B C4B 1.536(4) . ?
C5A H5A 1.0000 . ?
C5A C4A 1.563(5) . ?
C5A C10A 1.551(5) . ?
C5A C6A 1.534(4) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C8B 1.545(4) . ?
C14B C13B 1.521(5) . ?
C8B C15B 1.558(5) . ?
C8B C7B 1.526(5) . ?
C8B C9B 1.550(5) . ?
C19A C4A 1.535(4) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C10A 1.550(4) . ?
C16A H16A 1.0000 . ?
C16A C13A 1.551(4) . ?
C16A C15A 1.545(5) . ?
C16A C17A 1.521(5) . ?
C4B C5B 1.556(5) . ?
C4B C18B 1.545(5) . ?
C4B C3B 1.538(5) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.549(5) . ?
C13A C12A 1.518(5) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C9A 1.546(5) . ?
C11A C12A 1.541(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C6B 1.521(5) . ?
C13B C16B 1.545(5) . ?
C13B C12B 1.516(5) . ?
C4A C18A 1.551(5) . ?
C4A C3A 1.534(5) . ?
C10A C9A 1.564(5) . ?
C10A C1A 1.546(5) . ?
C9A H9A 1.0000 . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C9B 1.546(5) . ?
C11B C12B 1.539(5) . ?
C10B C5B 1.565(4) . ?
C10B C1B 1.545(5) . ?
C10B C9B 1.569(5) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.531(4) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.523(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C6A 1.532(5) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C9B H9B 1.0000 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C16B H16B 1.0000 . ?
C16B C17B 1.510(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.523(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C2B 1.516(5) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.508(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 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
C19B O1B H1B 112(3) . . ?
C13B O3B H3B 106(3) . . ?
C19A O1A H1A 112(4) . . ?
C13A O3A H3A 108(3) . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C10B C20B H20A 109.5 . . ?
C10B C20B H20B 109.5 . . ?
C10B C20B H20C 109.5 . . ?
C14A C8A C9A 111.6(3) . . ?
C14A C8A C15A 100.3(3) . . ?
C9A C8A C15A 108.1(3) . . ?
C7A C8A C14A 114.3(3) . . ?
C7A C8A C9A 110.1(3) . . ?
C7A C8A C15A 111.8(3) . . ?
C8A C14A H14C 111.3 . . ?
C8A C14A H14D 111.3 . . ?
H14C C14A H14D 109.2 . . ?
C13A C14A C8A 102.5(3) . . ?
C13A C14A H14C 111.3 . . ?
C13A C14A H14D 111.3 . . ?
O1B C19B C4B 113.0(3) . . ?
O2B C19B O1B 122.1(3) . . ?
O2B C19B C4B 124.8(3) . . ?
C4A C5A H5A 103.9 . . ?
C10A C5A H5A 103.9 . . ?
C10A C5A C4A 115.3(3) . . ?
C6A C5A H5A 103.9 . . ?
C6A C5A C4A 116.4(3) . . ?
C6A C5A C10A 111.7(3) . . ?
H14A C14B H14B 109.4 . . ?
C8B C14B H14A 111.6 . . ?
C8B C14B H14B 111.6 . . ?
C13B C14B H14A 111.6 . . ?
C13B C14B H14B 111.6 . . ?
C13B C14B C8B 101.1(2) . . ?
C14B C8B C15B 100.8(3) . . ?
C14B C8B C9B 111.5(3) . . ?
C7B C8B C14B 114.2(3) . . ?
C7B C8B C15B 110.6(3) . . ?
C7B C8B C9B 109.7(3) . . ?
C9B C8B C15B 109.7(3) . . ?
O2A C19A O1A 123.3(3) . . ?
O2A C19A C4A 124.4(3) . . ?
O1A C19A C4A 112.2(3) . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C10A C20A H20D 109.5 . . ?
C10A C20A H20E 109.5 . . ?
C10A C20A H20F 109.5 . . ?
C13A C16A H16A 107.1 . . ?
C15A C16A H16A 107.1 . . ?
C15A C16A C13A 103.2(3) . . ?
C17A C16A H16A 107.1 . . ?
C17A C16A C13A 116.2(3) . . ?
C17A C16A C15A 115.7(3) . . ?
C19B C4B C5B 115.7(3) . . ?
C19B C4B C18B 105.6(3) . . ?
C19B C4B C3B 109.6(3) . . ?
C18B C4B C5B 109.2(3) . . ?
C3B C4B C5B 108.7(3) . . ?
C3B C4B C18B 107.7(3) . . ?
C8B C15B H15A 110.2 . . ?
C8B C15B H15B 110.2 . . ?
H15A C15B H15B 108.5 . . ?
C16B C15B C8B 107.4(3) . . ?
C16B C15B H15A 110.2 . . ?
C16B C15B H15B 110.2 . . ?
O3A C13A C14A 114.3(3) . . ?
O3A C13A C16A 112.3(3) . . ?
O3A C13A C12A 105.6(3) . . ?
C14A C13A C16A 101.9(3) . . ?
C14A C13A C12A 109.1(3) . . ?
C12A C13A C16A 113.8(3) . . ?
H11C C11A H11D 107.4 . . ?
C9A C11A H11C 108.2 . . ?
C9A C11A H11D 108.2 . . ?
C12A C11A H11C 108.2 . . ?
C12A C11A H11D 108.2 . . ?
C12A C11A C9A 116.2(3) . . ?
C8B C7B H7BA 108.8 . . ?
C8B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
C6B C7B C8B 113.8(3) . . ?
C6B C7B H7BA 108.8 . . ?
C6B C7B H7BB 108.8 . . ?
O3B C13B C14B 110.1(3) . . ?
O3B C13B C16B 111.1(3) . . ?
O3B C13B C12B 109.1(3) . . ?
C14B C13B C16B 101.5(3) . . ?
C12B C13B C14B 109.5(3) . . ?
C12B C13B C16B 115.2(3) . . ?
C19A C4A C5A 114.6(3) . . ?
C19A C4A C18A 105.5(3) . . ?
C18A C4A C5A 110.3(3) . . ?
C3A C4A C5A 108.4(3) . . ?
C3A C4A C19A 109.8(3) . . ?
C3A C4A C18A 108.1(3) . . ?
C5A C10A C9A 108.4(3) . . ?
C20A C10A C5A 112.2(3) . . ?
C20A C10A C9A 112.8(3) . . ?
C1A C10A C5A 107.8(3) . . ?
C1A C10A C20A 108.7(3) . . ?
C1A C10A C9A 106.6(3) . . ?
C8A C9A C10A 116.9(3) . . ?
C8A C9A H9A 104.2 . . ?
C11A C9A C8A 110.2(3) . . ?
C11A C9A C10A 115.3(3) . . ?
C11A C9A H9A 104.2 . . ?
C10A C9A H9A 104.2 . . ?
H11A C11B H11B 107.5 . . ?
C9B C11B H11A 108.4 . . ?
C9B C11B H11B 108.4 . . ?
C12B C11B H11A 108.4 . . ?
C12B C11B H11B 108.4 . . ?
C12B C11B C9B 115.5(3) . . ?
C20B C10B C5B 111.4(3) . . ?
C20B C10B C1B 108.7(3) . . ?
C20B C10B C9B 114.2(3) . . ?
C5B C10B C9B 106.4(2) . . ?
C1B C10B C5B 108.1(3) . . ?
C1B C10B C9B 107.8(3) . . ?
C4B C5B C10B 115.3(3) . . ?
C4B C5B H5B 104.0 . . ?
C10B C5B H5B 104.0 . . ?
C6B C5B C4B 116.5(3) . . ?
C6B C5B C10B 111.2(3) . . ?
C6B C5B H5B 104.0 . . ?
C10B C1B H1BA 108.7 . . ?
C10B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
C2B C1B C10B 114.2(3) . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
C8A C7A H7AA 108.9 . . ?
C8A C7A H7AB 108.9 . . ?
C8A C7A C6A 113.5(3) . . ?
H7AA C7A H7AB 107.7 . . ?
C6A C7A H7AA 108.9 . . ?
C6A C7A H7AB 108.9 . . ?
C4B C18B H18A 109.5 . . ?
C4B C18B H18B 109.5 . . ?
C4B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C8B C9B C10B 117.1(3) . . ?
C8B C9B H9B 104.2 . . ?
C11B C9B C8B 109.8(3) . . ?
C11B C9B C10B 115.7(3) . . ?
C11B C9B H9B 104.2 . . ?
C10B C9B H9B 104.2 . . ?
C4A C18A H18D 109.5 . . ?
C4A C18A H18E 109.5 . . ?
C4A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15B C16B H16B 106.6 . . ?
C13B C16B C15B 102.8(3) . . ?
C13B C16B H16B 106.6 . . ?
C17B C16B C15B 116.3(3) . . ?
C17B C16B C13B 117.1(3) . . ?
C17B C16B H16B 106.6 . . ?
C7B C6B C5B 110.8(3) . . ?
C7B C6B H6BA 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
C5A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
C7A C6A C5A 109.3(3) . . ?
C7A C6A H6AA 109.8 . . ?
C7A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.3 . . ?
C13A C12A C11A 112.7(3) . . ?
C13A C12A H12C 109.1 . . ?
C13A C12A H12D 109.1 . . ?
C11A C12A H12C 109.1 . . ?
C11A C12A H12D 109.1 . . ?
H12C C12A H12D 107.8 . . ?
C10A C1A H1AA 108.9 . . ?
C10A C1A H1AB 108.9 . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A C10A 113.5(3) . . ?
C2A C1A H1AA 108.9 . . ?
C2A C1A H1AB 108.9 . . ?
C8A C15A H15C 110.2 . . ?
C8A C15A H15D 110.2 . . ?
C16A C15A C8A 107.8(3) . . ?
C16A C15A H15C 110.2 . . ?
C16A C15A H15D 110.2 . . ?
H15C C15A H15D 108.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C4B C3B H3BA 108.8 . . ?
C4B C3B H3BB 108.8 . . ?
H3BA C3B H3BB 107.7 . . ?
C2B C3B C4B 113.8(3) . . ?
C2B C3B H3BA 108.8 . . ?
C2B C3B H3BB 108.8 . . ?
C13B C12B C11B 113.3(3) . . ?
C13B C12B H12A 108.9 . . ?
C13B C12B H12B 108.9 . . ?
C11B C12B H12A 108.9 . . ?
C11B C12B H12B 108.9 . . ?
H12A C12B H12B 107.7 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 112.1(3) . . ?
C3A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
C4A C3A H3AA 108.7 . . ?
C4A C3A H3AB 108.7 . . ?
C2A C3A C4A 114.3(3) . . ?
C2A C3A H3AA 108.7 . . ?
C2A C3A H3AB 108.7 . . ?
H3AA C3A H3AB 107.6 . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
C3B C2B C1B 111.1(3) . . ?
C3B C2B H2BA 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 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
O1B C19B C4B C5B 55.6(4) . . . . ?
O1B C19B C4B C18B -65.3(4) . . . . ?
O1B C19B C4B C3B 179.0(3) . . . . ?
O2A C19A C4A C5A -122.7(4) . . . . ?
O2A C19A C4A C18A 115.7(4) . . . . ?
O2A C19A C4A C3A -0.5(5) . . . . ?
O3B C13B C16B C15B -154.1(3) . . . . ?
O3B C13B C16B C17B 77.0(4) . . . . ?
O3B C13B C12B C11B 177.8(3) . . . . ?
O1A C19A C4A C5A 61.3(4) . . . . ?
O1A C19A C4A C18A -60.2(4) . . . . ?
O1A C19A C4A C3A -176.4(3) . . . . ?
O2B C19B C4B C5B -128.7(3) . . . . ?
O2B C19B C4B C18B 110.4(4) . . . . ?
O2B C19B C4B C3B -5.3(5) . . . . ?
O3A C13A C12A C11A -178.8(3) . . . . ?
C20B C10B C5B C4B -67.3(3) . . . . ?
C20B C10B C5B C6B 68.3(3) . . . . ?
C20B C10B C1B C2B 68.6(4) . . . . ?
C20B C10B C9B C8B -70.8(4) . . . . ?
C20B C10B C9B C11B 61.0(4) . . . . ?
C8A C14A C13A O3A 170.7(3) . . . . ?
C8A C14A C13A C16A 49.4(3) . . . . ?
C8A C14A C13A C12A -71.3(3) . . . . ?
C8A C7A C6A C5A -59.8(4) . . . . ?
C14A C8A C9A C11A -52.8(3) . . . . ?
C14A C8A C9A C10A 81.5(4) . . . . ?
C14A C8A C7A C6A -75.5(3) . . . . ?
C14A C8A C15A C16A 23.0(3) . . . . ?
C14A C13A C12A C11A 57.9(4) . . . . ?
C19B C4B C5B C10B 71.1(4) . . . . ?
C19B C4B C5B C6B -62.0(4) . . . . ?
C19B C4B C3B C2B -74.0(4) . . . . ?
C5A C4A C3A C2A 51.7(4) . . . . ?
C5A C10A C9A C8A 48.4(4) . . . . ?
C5A C10A C9A C11A -179.6(2) . . . . ?
C5A C10A C1A C2A -53.4(4) . . . . ?
C14B C8B C15B C16B 21.5(3) . . . . ?
C14B C8B C7B C6B -76.8(4) . . . . ?
C14B C8B C9B C11B -55.9(3) . . . . ?
C14B C8B C9B C10B 78.6(3) . . . . ?
C14B C13B C16B C15B -37.1(3) . . . . ?
C14B C13B C16B C17B -166.0(3) . . . . ?
C14B C13B C12B C11B 57.3(4) . . . . ?
C8B C14B C13B O3B 169.4(3) . . . . ?
C8B C14B C13B C16B 51.7(3) . . . . ?
C8B C14B C13B C12B -70.6(3) . . . . ?
C8B C15B C16B C13B 9.3(3) . . . . ?
C8B C15B C16B C17B 138.6(3) . . . . ?
C8B C7B C6B C5B -57.1(4) . . . . ?
C19A C4A C3A C2A -74.2(4) . . . . ?
C20A C10A C9A C8A -76.5(4) . . . . ?
C20A C10A C9A C11A 55.5(4) . . . . ?
C20A C10A C1A C2A 68.4(4) . . . . ?
C16A C13A C12A C11A -55.2(4) . . . . ?
C4B C5B C6B C7B -163.8(3) . . . . ?
C4B C3B C2B C1B -55.6(4) . . . . ?
C15B C8B C7B C6B 170.4(3) . . . . ?
C15B C8B C9B C11B 54.8(3) . . . . ?
C15B C8B C9B C10B -170.7(3) . . . . ?
C13A C16A C15A C8A 6.0(3) . . . . ?
C7B C8B C15B C16B 142.6(3) . . . . ?
C7B C8B C9B C11B 176.5(3) . . . . ?
C7B C8B C9B C10B -49.0(4) . . . . ?
C13B C14B C8B C15B -44.6(3) . . . . ?
C13B C14B C8B C7B -163.1(3) . . . . ?
C13B C14B C8B C9B 71.7(3) . . . . ?
C4A C5A C10A C20A -65.4(4) . . . . ?
C4A C5A C10A C9A 169.3(3) . . . . ?
C4A C5A C10A C1A 54.3(3) . . . . ?
C4A C5A C6A C7A -163.3(3) . . . . ?
C10A C5A C4A C19A 69.5(4) . . . . ?
C10A C5A C4A C18A -171.6(3) . . . . ?
C10A C5A C4A C3A -53.5(3) . . . . ?
C10A C5A C6A C7A 61.5(3) . . . . ?
C10A C1A C2A C3A 54.6(4) . . . . ?
C9A C8A C14A C13A 70.1(3) . . . . ?
C9A C8A C7A C6A 51.1(4) . . . . ?
C9A C8A C15A C16A -93.9(3) . . . . ?
C9A C11A C12A C13A -39.5(4) . . . . ?
C9A C10A C1A C2A -169.6(3) . . . . ?
C10B C5B C6B C7B 61.3(3) . . . . ?
C10B C1B C2B C3B 55.5(4) . . . . ?
C5B C4B C3B C2B 53.4(4) . . . . ?
C5B C10B C1B C2B -52.5(4) . . . . ?
C5B C10B C9B C8B 52.6(3) . . . . ?
C5B C10B C9B C11B -175.6(3) . . . . ?
C1B C10B C5B C4B 52.1(3) . . . . ?
C1B C10B C5B C6B -172.4(3) . . . . ?
C1B C10B C9B C8B 168.3(3) . . . . ?
C1B C10B C9B C11B -59.9(3) . . . . ?
C7A C8A C14A C13A -164.1(3) . . . . ?
C7A C8A C9A C11A 179.1(2) . . . . ?
C7A C8A C9A C10A -46.6(4) . . . . ?
C7A C8A C15A C16A 144.7(3) . . . . ?
C18B C4B C5B C10B -170.0(3) . . . . ?
C18B C4B C5B C6B 57.0(3) . . . . ?
C18B C4B C3B C2B 171.6(3) . . . . ?
C9B C8B C15B C16B -96.2(3) . . . . ?
C9B C8B C7B C6B 49.2(4) . . . . ?
C9B C11B C12B C13B -39.3(4) . . . . ?
C9B C10B C5B C4B 167.6(2) . . . . ?
C9B C10B C5B C6B -56.8(3) . . . . ?
C9B C10B C1B C2B -167.2(3) . . . . ?
C18A C4A C3A C2A 171.2(3) . . . . ?
C16B C13B C12B C11B -56.4(4) . . . . ?
C6A C5A C4A C19A -64.2(4) . . . . ?
C6A C5A C4A C18A 54.7(4) . . . . ?
C6A C5A C4A C3A 172.9(3) . . . . ?
C6A C5A C10A C20A 70.4(3) . . . . ?
C6A C5A C10A C9A -54.9(3) . . . . ?
C6A C5A C10A C1A -170.0(3) . . . . ?
C12A C11A C9A C8A 36.2(4) . . . . ?
C12A C11A C9A C10A -98.9(3) . . . . ?
C1A C10A C9A C8A 164.2(3) . . . . ?
C1A C10A C9A C11A -63.8(4) . . . . ?
C1A C2A C3A C4A -53.7(4) . . . . ?
C15A C8A C14A C13A -44.3(3) . . . . ?
C15A C8A C9A C11A 56.6(3) . . . . ?
C15A C8A C9A C10A -169.1(3) . . . . ?
C15A C8A C7A C6A 171.4(3) . . . . ?
C15A C16A C13A O3A -156.1(3) . . . . ?
C15A C16A C13A C14A -33.4(3) . . . . ?
C15A C16A C13A C12A 83.9(3) . . . . ?
C17A C16A C13A O3A 76.1(4) . . . . ?
C17A C16A C13A C14A -161.2(3) . . . . ?
C17A C16A C13A C12A -43.8(4) . . . . ?
C17A C16A C15A C8A 134.0(3) . . . . ?
C3B C4B C5B C10B -52.7(3) . . . . ?
C3B C4B C5B C6B 174.2(3) . . . . ?
C12B C13B C16B C15B 81.1(3) . . . . ?
C12B C13B C16B C17B -47.7(4) . . . . ?
C12B C11B C9B C8B 37.6(4) . . . . ?
C12B C11B C9B C10B -97.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dp226i2
_database_code_depnum_ccdc_archive 'CCDC 2483697'
loop_
_audit_author_name
_audit_author_address
'Daria Gerasimova'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_RINTA01_dp226i2             
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The studied crystal was grown by annealing of a solvate
with tBuOH. Crystal diffraction was very weak.
;
_vrf_PLAT020_dp226i2             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.341 Report
RESPONSE: The studied crystal was grown by annealing of a solvate
with tBuOH. Crystal diffraction was very weak.
;
_vrf_PLAT082_dp226i2             
;
PROBLEM: High R1 Value ..................................       0.23 Report
RESPONSE: The studied crystal was grown by annealing of a solvate
with tBuOH. Crystal diffraction was very weak.
;
_vrf_PLAT084_dp226i2             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report
RESPONSE: The studied crystal was grown by annealing of a solvate
with tBuOH. Crystal diffraction was very weak.
;
_vrf_PLAT340_dp226i2             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02848 Ang.  
RESPONSE: The studied crystal was grown by annealing of a solvate
with tBuOH. Crystal diffraction was very weak.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H32 O3'
_chemical_formula_sum            'C20 H32 O3'
_exptl_crystal_recrystallization_method 'annealing of a solvate with tBuOH'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      101(2)
_chemical_formula_weight         320.45

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'
_chemical_absolute_configuration syn

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_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.
;

_cell_length_a                   21.580(4)
_cell_length_b                   7.2369(13)
_cell_length_c                   22.829(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.164(14)
_cell_angle_gamma                90
_cell_volume                     3529.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    3781
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      16.65
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4325
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Stalke et al., 2015)
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus Mo X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33546
_diffrn_reflns_av_unetI/netI     0.2829
_diffrn_reflns_av_R_equivalents  0.3413
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.402
_diffrn_reflns_theta_max         24.862
_diffrn_reflns_theta_full        24.862
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6092
_reflns_number_gt                3163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_cell_refinement       'APEX4 v2021.10-0 (Bruker AXS)'
_computing_data_reduction        'APEX4 v2021.10-0 (Bruker AXS)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1641P)²+120.7618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 614 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -4.5(10)
_refine_ls_number_reflns         6092
_refine_ls_number_parameters     419
_refine_ls_number_restraints     1233
_refine_ls_R_factor_all          0.3270
_refine_ls_R_factor_gt           0.2315
_refine_ls_wR_factor_ref         0.5163
_refine_ls_wR_factor_gt          0.4662
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.9180(8) 0.184(2) 0.0221(6) 0.031(4) Uani 1 1 d D U . . .
H1A H 0.934902 0.255697 0.000155 0.046 Uiso 1 1 calc R U . . .
O2A O 0.9242(8) 0.4383(18) 0.0808(7) 0.032(4) Uani 1 1 d D U . . .
O3A O 0.5814(7) 0.6051(18) 0.0777(6) 0.020(2) Uani 1 1 d D U . . .
H3A H 0.543869 0.591141 0.082677 0.030 Uiso 1 1 calc R U . . .
C1A C 0.7805(9) -0.064(2) 0.0902(9) 0.023(3) Uani 1 1 d D U . . .
H1AA H 0.778171 -0.132077 0.127399 0.027 Uiso 1 1 calc R U . . .
H1AB H 0.744256 -0.102351 0.061178 0.027 Uiso 1 1 calc R U . . .
C2A C 0.8374(9) -0.117(3) 0.0678(9) 0.028(4) Uani 1 1 d D U . . .
H2AA H 0.837100 -0.061632 0.028090 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.837945 -0.252615 0.063342 0.033 Uiso 1 1 calc R U . . .
C3A C 0.8962(9) -0.058(3) 0.1065(9) 0.028(3) Uani 1 1 d D U . . .
H3AA H 0.932362 -0.084842 0.085543 0.034 Uiso 1 1 calc R U . . .
H3AB H 0.901099 -0.133548 0.143011 0.034 Uiso 1 1 calc R U . . .
C4A C 0.8983(9) 0.146(2) 0.1239(8) 0.027(3) Uani 1 1 d D U . . .
C5A C 0.8357(9) 0.203(2) 0.1440(8) 0.022(3) Uani 1 1 d D U . . .
H5A H 0.834155 0.128384 0.180600 0.027 Uiso 1 1 calc R U . . .
C6A C 0.8292(9) 0.402(2) 0.1645(9) 0.024(3) Uani 1 1 d D U . . .
H6AA H 0.820770 0.484875 0.129678 0.029 Uiso 1 1 calc R U . . .
H6AB H 0.868642 0.442565 0.188568 0.029 Uiso 1 1 calc R U . . .
C7A C 0.7739(8) 0.415(3) 0.2022(8) 0.024(3) Uani 1 1 d D U . . .
H7AA H 0.782425 0.329399 0.236322 0.029 Uiso 1 1 calc R U . . .
H7AB H 0.772191 0.541727 0.218084 0.029 Uiso 1 1 calc R U . . .
C8A C 0.7129(9) 0.369(2) 0.1687(8) 0.023(3) Uani 1 1 d D U . . .
C9A C 0.7169(9) 0.178(2) 0.1355(8) 0.022(3) Uani 1 1 d D U . . .
H9A H 0.722465 0.085421 0.168249 0.027 Uiso 1 1 calc R U . . .
C10A C 0.7749(9) 0.145(2) 0.1022(8) 0.022(3) Uani 1 1 d D U . . .
C11A C 0.6530(9) 0.124(3) 0.0987(9) 0.021(3) Uani 1 1 d D U . . .
H11A H 0.661357 0.039249 0.066804 0.025 Uiso 1 1 calc R U . . .
H11B H 0.628289 0.055296 0.124819 0.025 Uiso 1 1 calc R U . . .
C12A C 0.6127(9) 0.284(2) 0.0705(8) 0.018(3) Uani 1 1 d D U . . .
H12A H 0.624920 0.309695 0.031088 0.022 Uiso 1 1 calc R U . . .
H12B H 0.568487 0.243716 0.064270 0.022 Uiso 1 1 calc R U . . .
C13A C 0.6170(9) 0.463(2) 0.1054(8) 0.020(2) Uani 1 1 d D U . . .
C14A C 0.6856(8) 0.519(3) 0.1227(8) 0.021(3) Uani 1 1 d D U . . .
H14A H 0.688932 0.643530 0.140570 0.026 Uiso 1 1 calc R U . . .
H14B H 0.708036 0.517709 0.087732 0.026 Uiso 1 1 calc R U . . .
C15A C 0.6611(8) 0.363(3) 0.2060(8) 0.023(3) Uani 1 1 d D U . . .
H15A H 0.672315 0.441936 0.241411 0.028 Uiso 1 1 calc R U . . .
H15B H 0.655628 0.235213 0.219417 0.028 Uiso 1 1 calc R U . . .
C16A C 0.6001(8) 0.432(3) 0.1710(8) 0.021(3) Uani 1 1 d D U . . .
H16A H 0.592099 0.556868 0.186986 0.025 Uiso 1 1 calc R U . . .
C17A C 0.5425(9) 0.319(3) 0.1743(9) 0.025(4) Uani 1 1 d D U . . .
H17A H 0.544591 0.204718 0.151875 0.038 Uiso 1 1 calc R U . . .
H17B H 0.505475 0.390210 0.157432 0.038 Uiso 1 1 calc R U . . .
H17C H 0.539600 0.289955 0.215721 0.038 Uiso 1 1 calc R U . . .
C18A C 0.9516(9) 0.171(3) 0.1744(9) 0.032(4) Uani 1 1 d D U . . .
H18A H 0.954719 0.061616 0.199795 0.048 Uiso 1 1 calc R U . . .
H18B H 0.943531 0.280262 0.197651 0.048 Uiso 1 1 calc R U . . .
H18C H 0.990957 0.188243 0.158258 0.048 Uiso 1 1 calc R U . . .
C19A C 0.9146(10) 0.268(2) 0.0744(7) 0.029(3) Uani 1 1 d D U . . .
C20A C 0.7677(10) 0.248(3) 0.0426(8) 0.022(4) Uani 1 1 d D U . . .
H20A H 0.727581 0.215042 0.019182 0.034 Uiso 1 1 calc R U . . .
H20B H 0.801968 0.213462 0.020858 0.034 Uiso 1 1 calc R U . . .
H20C H 0.768906 0.381739 0.049759 0.034 Uiso 1 1 calc R U . . .
O1B O 0.3716(8) 0.741(2) 0.0155(6) 0.030(4) Uani 1 1 d D U . . .
H1B H 0.385690 0.684243 -0.011807 0.045 Uiso 1 1 calc R U . . .
O2B O 0.4488(7) 0.579(2) 0.0706(6) 0.028(3) Uani 1 1 d D U . . .
O3B O 0.0539(7) 0.458(2) 0.0555(6) 0.037(4) Uani 1 1 d D U . . .
H3B H 0.018550 0.471031 0.066323 0.056 Uiso 1 1 calc DR U . . .
C1B C 0.3309(9) 0.541(3) 0.2005(8) 0.033(4) Uani 1 1 d D U . . .
H1BA H 0.324656 0.620155 0.234527 0.039 Uiso 1 1 calc R U . . .
H1BB H 0.316668 0.415024 0.208913 0.039 Uiso 1 1 calc R U . . .
C2B C 0.3971(9) 0.534(3) 0.1967(10) 0.035(4) Uani 1 1 d D U . . .
H2BA H 0.404532 0.437359 0.167684 0.041 Uiso 1 1 calc R U . . .
H2BB H 0.419679 0.495989 0.235700 0.041 Uiso 1 1 calc R U . . .
C3B C 0.4242(10) 0.713(3) 0.1789(9) 0.035(4) Uani 1 1 d D U . . .
H3BA H 0.468408 0.692568 0.173515 0.042 Uiso 1 1 calc R U . . .
H3BB H 0.423679 0.803546 0.211299 0.042 Uiso 1 1 calc R U . . .
C4B C 0.3888(8) 0.794(2) 0.1218(8) 0.032(3) Uani 1 1 d D U . . .
C5B C 0.3183(9) 0.799(2) 0.1265(9) 0.031(3) Uani 1 1 d D U . . .
H5B H 0.315881 0.882536 0.161039 0.037 Uiso 1 1 calc R U . . .
C6B C 0.2742(9) 0.891(3) 0.0766(9) 0.035(4) Uani 1 1 d D U . . .
H6BA H 0.265544 0.804333 0.042763 0.042 Uiso 1 1 calc R U . . .
H6BB H 0.294084 1.002756 0.062921 0.042 Uiso 1 1 calc R U . . .
C7B C 0.2112(9) 0.944(3) 0.0994(9) 0.033(3) Uani 1 1 d D U . . .
H7BA H 0.220478 1.030263 0.133110 0.040 Uiso 1 1 calc R U . . .
H7BB H 0.184061 1.009705 0.067389 0.040 Uiso 1 1 calc R U . . .
C8B C 0.1768(9) 0.785(3) 0.1181(8) 0.034(3) Uani 1 1 d D U . . .
C9B C 0.2222(9) 0.660(3) 0.1620(8) 0.032(3) Uani 1 1 d D U . . .
H9B H 0.231571 0.737696 0.198371 0.039 Uiso 1 1 calc R U . . .
C10B C 0.2889(9) 0.614(2) 0.1452(8) 0.030(3) Uani 1 1 d D U . . .
C11B C 0.1877(9) 0.489(3) 0.1833(9) 0.036(4) Uani 1 1 d D U . . .
H11C H 0.219200 0.391250 0.195159 0.043 Uiso 1 1 calc R U . . .
H11D H 0.169542 0.524613 0.219101 0.043 Uiso 1 1 calc R U . . .
C12B C 0.1355(10) 0.406(3) 0.1386(9) 0.037(4) Uani 1 1 d D U . . .
H12C H 0.154345 0.311290 0.115090 0.044 Uiso 1 1 calc R U . . .
H12D H 0.105800 0.340988 0.160850 0.044 Uiso 1 1 calc R U . . .
C13B C 0.0989(9) 0.540(3) 0.0962(8) 0.036(3) Uani 1 1 d D U . . .
C14B C 0.1437(9) 0.662(3) 0.0668(8) 0.036(3) Uani 1 1 d D U . . .
H14C H 0.120399 0.738680 0.035157 0.043 Uiso 1 1 calc R U . . .
H14D H 0.174522 0.585271 0.049500 0.043 Uiso 1 1 calc R U . . .
C15B C 0.1209(9) 0.840(3) 0.1463(9) 0.034(3) Uani 1 1 d D U . . .
H15C H 0.106470 0.963843 0.132125 0.041 Uiso 1 1 calc R U . . .
H15D H 0.132693 0.845902 0.189761 0.041 Uiso 1 1 calc R U . . .
C16B C 0.0681(9) 0.701(3) 0.1312(9) 0.035(3) Uani 1 1 d D U . . .
H16B H 0.036091 0.762720 0.101636 0.042 Uiso 1 1 calc R U . . .
C17B C 0.0342(11) 0.636(3) 0.1803(10) 0.041(5) Uani 1 1 d D U . . .
H17D H 0.064637 0.604330 0.214837 0.062 Uiso 1 1 calc R U . . .
H17E H 0.009023 0.527301 0.167248 0.062 Uiso 1 1 calc R U . . .
H17F H 0.006743 0.735050 0.190867 0.062 Uiso 1 1 calc R U . . .
C18B C 0.4132(10) 0.988(3) 0.1142(10) 0.033(4) Uani 1 1 d D U . . .
H18D H 0.398461 1.031968 0.074058 0.050 Uiso 1 1 calc R U . . .
H18E H 0.459095 0.986828 0.120803 0.050 Uiso 1 1 calc R U . . .
H18F H 0.397886 1.070852 0.142989 0.050 Uiso 1 1 calc R U . . .
C19B C 0.4029(8) 0.687(3) 0.0683(7) 0.029(3) Uani 1 1 d D U . . .
C20B C 0.2847(11) 0.466(3) 0.0962(9) 0.032(4) Uani 1 1 d D U . . .
H20D H 0.322395 0.389291 0.102141 0.048 Uiso 1 1 calc R U . . .
H20E H 0.281292 0.526821 0.057454 0.048 Uiso 1 1 calc R U . . .
H20F H 0.247730 0.388952 0.097869 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C19A 1.350(14) . ?
O1A H1A 0.8400 . ?
O2A C19A 1.257(14) . ?
O3A C13A 1.38(2) . ?
O3A H3A 0.8400 . ?
C1A C2A 1.45(2) . ?
C1A C10A 1.54(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.50(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.53(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C19A 1.51(2) . ?
C4A C18A 1.52(2) . ?
C4A C5A 1.54(2) . ?
C5A C6A 1.53(2) . ?
C5A C10A 1.57(2) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.57(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.46(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C15A 1.50(2) . ?
C8A C14A 1.56(2) . ?
C8A C9A 1.58(2) . ?
C9A C11A 1.56(2) . ?
C9A C10A 1.57(2) . ?
C9A H9A 1.0000 . ?
C10A C20A 1.54(2) . ?
C11A C12A 1.53(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.52(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.53(2) . ?
C13A C16A 1.61(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.52(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.50(2) . ?
C16A H16A 1.0000 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
O1B C19B 1.352(13) . ?
O1B H1B 0.8400 . ?
O2B C19B 1.258(14) . ?
O3B C13B 1.38(2) . ?
O3B H3B 0.8400 . ?
C1B C2B 1.45(2) . ?
C1B C10B 1.54(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.50(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.53(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C19B 1.51(2) . ?
C4B C18B 1.52(2) . ?
C4B C5B 1.54(2) . ?
C5B C6B 1.53(2) . ?
C5B C10B 1.57(2) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.57(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.46(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C15B 1.50(2) . ?
C8B C14B 1.56(2) . ?
C8B C9B 1.58(2) . ?
C9B C11B 1.56(2) . ?
C9B C10B 1.58(2) . ?
C9B H9B 1.0000 . ?
C10B C20B 1.54(2) . ?
C11B C12B 1.53(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.52(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.53(2) . ?
C13B C16B 1.61(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.52(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.50(2) . ?
C16B H16B 1.0000 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 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
C19A O1A H1A 109.5 . . ?
C13A O3A H3A 109.5 . . ?
C2A C1A C10A 114.4(15) . . ?
C2A C1A H1AA 108.7 . . ?
C10A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
C10A C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
C1A C2A C3A 114.1(16) . . ?
C1A C2A H2AA 108.7 . . ?
C3A C2A H2AA 108.7 . . ?
C1A C2A H2AB 108.7 . . ?
C3A C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
C2A C3A C4A 114.6(16) . . ?
C2A C3A H3AA 108.6 . . ?
C4A C3A H3AA 108.6 . . ?
C2A C3A H3AB 108.6 . . ?
C4A C3A H3AB 108.6 . . ?
H3AA C3A H3AB 107.6 . . ?
C19A C4A C18A 105.4(14) . . ?
C19A C4A C3A 111.6(11) . . ?
C18A C4A C3A 107.6(15) . . ?
C19A C4A C5A 112.0(14) . . ?
C18A C4A C5A 110.1(13) . . ?
C3A C4A C5A 109.9(14) . . ?
C6A C5A C4A 117.7(14) . . ?
C6A C5A C10A 109.5(15) . . ?
C4A C5A C10A 116.1(14) . . ?
C6A C5A H5A 103.8 . . ?
C4A C5A H5A 103.8 . . ?
C10A C5A H5A 103.8 . . ?
C5A C6A C7A 109.4(14) . . ?
C5A C6A H6AA 109.8 . . ?
C7A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
C7A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.2 . . ?
C8A C7A C6A 113.4(15) . . ?
C8A C7A H7AA 108.9 . . ?
C6A C7A H7AA 108.9 . . ?
C8A C7A H7AB 108.9 . . ?
C6A C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.7 . . ?
C7A C8A C15A 113.4(15) . . ?
C7A C8A C14A 114.8(15) . . ?
C15A C8A C14A 99.3(14) . . ?
C7A C8A C9A 109.9(15) . . ?
C15A C8A C9A 110.1(15) . . ?
C14A C8A C9A 108.8(14) . . ?
C11A C9A C10A 113.9(14) . . ?
C11A C9A C8A 111.8(14) . . ?
C10A C9A C8A 117.8(14) . . ?
C11A C9A H9A 103.8 . . ?
C10A C9A H9A 103.8 . . ?
C8A C9A H9A 103.8 . . ?
C20A C10A C1A 108.5(15) . . ?
C20A C10A C5A 112.2(14) . . ?
C1A C10A C5A 107.0(14) . . ?
C20A C10A C9A 111.4(15) . . ?
C1A C10A C9A 108.9(14) . . ?
C5A C10A C9A 108.7(14) . . ?
C12A C11A C9A 116.3(15) . . ?
C12A C11A H11A 108.2 . . ?
C9A C11A H11A 108.2 . . ?
C12A C11A H11B 108.2 . . ?
C9A C11A H11B 108.2 . . ?
H11A C11A H11B 107.4 . . ?
C13A C12A C11A 115.8(15) . . ?
C13A C12A H12A 108.3 . . ?
C11A C12A H12A 108.3 . . ?
C13A C12A H12B 108.3 . . ?
C11A C12A H12B 108.3 . . ?
H12A C12A H12B 107.4 . . ?
O3A C13A C12A 114.0(14) . . ?
O3A C13A C14A 112.2(14) . . ?
C12A C13A C14A 110.1(15) . . ?
O3A C13A C16A 110.3(14) . . ?
C12A C13A C16A 111.3(14) . . ?
C14A C13A C16A 97.8(13) . . ?
C13A C14A C8A 104.5(13) . . ?
C13A C14A H14A 110.9 . . ?
C8A C14A H14A 110.9 . . ?
C13A C14A H14B 110.9 . . ?
C8A C14A H14B 110.9 . . ?
H14A C14A H14B 108.9 . . ?
C8A C15A C16A 110.7(14) . . ?
C8A C15A H15A 109.5 . . ?
C16A C15A H15A 109.5 . . ?
C8A C15A H15B 109.5 . . ?
C16A C15A H15B 109.5 . . ?
H15A C15A H15B 108.1 . . ?
C17A C16A C15A 117.4(15) . . ?
C17A C16A C13A 115.1(15) . . ?
C15A C16A C13A 103.9(14) . . ?
C17A C16A H16A 106.6 . . ?
C15A C16A H16A 106.6 . . ?
C13A C16A H16A 106.6 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O2A C19A O1A 121.0(15) . . ?
O2A C19A C4A 122.4(11) . . ?
O1A C19A C4A 116.6(10) . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B O1B H1B 109.5 . . ?
C13B O3B H3B 109.5 . . ?
C2B C1B C10B 115.9(16) . . ?
C2B C1B H1BA 108.3 . . ?
C10B C1B H1BA 108.3 . . ?
C2B C1B H1BB 108.3 . . ?
C10B C1B H1BB 108.3 . . ?
H1BA C1B H1BB 107.4 . . ?
C1B C2B C3B 114.2(17) . . ?
C1B C2B H2BA 108.7 . . ?
C3B C2B H2BA 108.7 . . ?
C1B C2B H2BB 108.7 . . ?
C3B C2B H2BB 108.7 . . ?
H2BA C2B H2BB 107.6 . . ?
C2B C3B C4B 113.3(16) . . ?
C2B C3B H3BA 108.9 . . ?
C4B C3B H3BA 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
H3BA C3B H3BB 107.7 . . ?
C19B C4B C18B 105.6(14) . . ?
C19B C4B C3B 110.9(11) . . ?
C18B C4B C3B 108.2(15) . . ?
C19B C4B C5B 112.5(14) . . ?
C18B C4B C5B 110.4(14) . . ?
C3B C4B C5B 109.1(15) . . ?
C6B C5B C4B 118.4(14) . . ?
C6B C5B C10B 109.8(15) . . ?
C4B C5B C10B 116.2(14) . . ?
C6B C5B H5B 103.4 . . ?
C4B C5B H5B 103.4 . . ?
C10B C5B H5B 103.4 . . ?
C5B C6B C7B 109.7(15) . . ?
C5B C6B H6BA 109.7 . . ?
C7B C6B H6BA 109.7 . . ?
C5B C6B H6BB 109.7 . . ?
C7B C6B H6BB 109.7 . . ?
H6BA C6B H6BB 108.2 . . ?
C8B C7B C6B 113.7(15) . . ?
C8B C7B H7BA 108.8 . . ?
C6B C7B H7BA 108.8 . . ?
C8B C7B H7BB 108.8 . . ?
C6B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
C7B C8B C15B 113.0(15) . . ?
C7B C8B C14B 115.2(15) . . ?
C15B C8B C14B 99.3(14) . . ?
C7B C8B C9B 110.0(15) . . ?
C15B C8B C9B 110.1(15) . . ?
C14B C8B C9B 108.8(14) . . ?
C11B C9B C10B 113.8(14) . . ?
C11B C9B C8B 111.9(15) . . ?
C10B C9B C8B 118.0(14) . . ?
C11B C9B H9B 103.7 . . ?
C10B C9B H9B 103.7 . . ?
C8B C9B H9B 103.7 . . ?
C1B C10B C20B 108.8(15) . . ?
C1B C10B C5B 107.7(14) . . ?
C20B C10B C5B 112.4(14) . . ?
C1B C10B C9B 108.9(14) . . ?
C20B C10B C9B 111.1(15) . . ?
C5B C10B C9B 107.9(14) . . ?
C12B C11B C9B 116.3(15) . . ?
C12B C11B H11C 108.2 . . ?
C9B C11B H11C 108.2 . . ?
C12B C11B H11D 108.2 . . ?
C9B C11B H11D 108.2 . . ?
H11C C11B H11D 107.4 . . ?
C13B C12B C11B 116.1(15) . . ?
C13B C12B H12C 108.3 . . ?
C11B C12B H12C 108.3 . . ?
C13B C12B H12D 108.3 . . ?
C11B C12B H12D 108.3 . . ?
H12C C12B H12D 107.4 . . ?
O3B C13B C12B 113.8(15) . . ?
O3B C13B C14B 112.4(15) . . ?
C12B C13B C14B 110.2(15) . . ?
O3B C13B C16B 110.3(14) . . ?
C12B C13B C16B 111.3(14) . . ?
C14B C13B C16B 97.7(13) . . ?
C13B C14B C8B 104.5(13) . . ?
C13B C14B H14C 110.9 . . ?
C8B C14B H14C 110.9 . . ?
C13B C14B H14D 110.9 . . ?
C8B C14B H14D 110.9 . . ?
H14C C14B H14D 108.9 . . ?
C8B C15B C16B 110.7(15) . . ?
C8B C15B H15C 109.5 . . ?
C16B C15B H15C 109.5 . . ?
C8B C15B H15D 109.5 . . ?
C16B C15B H15D 109.5 . . ?
H15C C15B H15D 108.1 . . ?
C17B C16B C15B 117.9(16) . . ?
C17B C16B C13B 115.2(16) . . ?
C15B C16B C13B 103.9(14) . . ?
C17B C16B H16B 106.3 . . ?
C15B C16B H16B 106.3 . . ?
C13B C16B H16B 106.3 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C4B C18B H18D 109.5 . . ?
C4B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C4B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O2B C19B O1B 120.5(15) . . ?
O2B C19B C4B 122.1(11) . . ?
O1B C19B C4B 116.1(10) . . ?
C10B C20B H20D 109.5 . . ?
C10B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C10B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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
C10A C1A C2A C3A 56(2) . . . . ?
C1A C2A C3A C4A -51(2) . . . . ?
C2A C3A C4A C19A -79(2) . . . . ?
C2A C3A C4A C18A 165.8(16) . . . . ?
C2A C3A C4A C5A 46(2) . . . . ?
C19A C4A C5A C6A -56.6(19) . . . . ?
C18A C4A C5A C6A 60(2) . . . . ?
C3A C4A C5A C6A 178.7(16) . . . . ?
C19A C4A C5A C10A 76.1(17) . . . . ?
C18A C4A C5A C10A -166.9(15) . . . . ?
C3A C4A C5A C10A -49(2) . . . . ?
C4A C5A C6A C7A -161.0(15) . . . . ?
C10A C5A C6A C7A 63.4(18) . . . . ?
C5A C6A C7A C8A -63(2) . . . . ?
C6A C7A C8A C15A 174.5(15) . . . . ?
C6A C7A C8A C14A -72(2) . . . . ?
C6A C7A C8A C9A 51(2) . . . . ?
C7A C8A C9A C11A -179.6(15) . . . . ?
C15A C8A C9A C11A 54.8(19) . . . . ?
C14A C8A C9A C11A -53.0(18) . . . . ?
C7A C8A C9A C10A -45(2) . . . . ?
C15A C8A C9A C10A -170.4(15) . . . . ?
C14A C8A C9A C10A 81.8(18) . . . . ?
C2A C1A C10A C20A 68(2) . . . . ?
C2A C1A C10A C5A -54(2) . . . . ?
C2A C1A C10A C9A -171.1(16) . . . . ?
C6A C5A C10A C20A 68.8(19) . . . . ?
C4A C5A C10A C20A -68(2) . . . . ?
C6A C5A C10A C1A -172.3(14) . . . . ?
C4A C5A C10A C1A 51.4(19) . . . . ?
C6A C5A C10A C9A -54.8(17) . . . . ?
C4A C5A C10A C9A 168.8(14) . . . . ?
C11A C9A C10A C20A 56.3(19) . . . . ?
C8A C9A C10A C20A -77.7(19) . . . . ?
C11A C9A C10A C1A -63.4(19) . . . . ?
C8A C9A C10A C1A 162.6(15) . . . . ?
C11A C9A C10A C5A -179.6(15) . . . . ?
C8A C9A C10A C5A 46.4(19) . . . . ?
C10A C9A C11A C12A -102.5(18) . . . . ?
C8A C9A C11A C12A 34(2) . . . . ?
C9A C11A C12A C13A -34(2) . . . . ?
C11A C12A C13A O3A 178.3(15) . . . . ?
C11A C12A C13A C14A 51(2) . . . . ?
C11A C12A C13A C16A -56(2) . . . . ?
O3A C13A C14A C8A 163.5(14) . . . . ?
C12A C13A C14A C8A -68.4(17) . . . . ?
C16A C13A C14A C8A 47.8(16) . . . . ?
C7A C8A C14A C13A -166.5(15) . . . . ?
C15A C8A C14A C13A -45.2(17) . . . . ?
C9A C8A C14A C13A 69.8(17) . . . . ?
C7A C8A C15A C16A 145.5(16) . . . . ?
C14A C8A C15A C16A 23.2(19) . . . . ?
C9A C8A C15A C16A -90.9(18) . . . . ?
C8A C15A C16A C17A 133.6(18) . . . . ?
C8A C15A C16A C13A 5(2) . . . . ?
O3A C13A C16A C17A 81(2) . . . . ?
C12A C13A C16A C17A -47(2) . . . . ?
C14A C13A C16A C17A -161.7(16) . . . . ?
O3A C13A C16A C15A -149.2(15) . . . . ?
C12A C13A C16A C15A 83.2(18) . . . . ?
C14A C13A C16A C15A -31.9(17) . . . . ?
C18A C4A C19A O2A -57(2) . . . . ?
C3A C4A C19A O2A -174(2) . . . . ?
C5A C4A C19A O2A 63(2) . . . . ?
C18A C4A C19A O1A 123.4(19) . . . . ?
C3A C4A C19A O1A 7(2) . . . . ?
C5A C4A C19A O1A -116.9(19) . . . . ?
C10B C1B C2B C3B 53(2) . . . . ?
C1B C2B C3B C4B -53(2) . . . . ?
C2B C3B C4B C19B -74(2) . . . . ?
C2B C3B C4B C18B 170.5(17) . . . . ?
C2B C3B C4B C5B 50(2) . . . . ?
C19B C4B C5B C6B -62(2) . . . . ?
C18B C4B C5B C6B 56(2) . . . . ?
C3B C4B C5B C6B 174.9(16) . . . . ?
C19B C4B C5B C10B 72.4(17) . . . . ?
C18B C4B C5B C10B -169.9(15) . . . . ?
C3B C4B C5B C10B -51(2) . . . . ?
C4B C5B C6B C7B -160.0(16) . . . . ?
C10B C5B C6B C7B 63.3(19) . . . . ?
C5B C6B C7B C8B -62(2) . . . . ?
C6B C7B C8B C15B 173.2(16) . . . . ?
C6B C7B C8B C14B -74(2) . . . . ?
C6B C7B C8B C9B 50(2) . . . . ?
C7B C8B C9B C11B 180.0(16) . . . . ?
C15B C8B C9B C11B 54.8(19) . . . . ?
C14B C8B C9B C11B -53.0(19) . . . . ?
C7B C8B C9B C10B -45(2) . . . . ?
C15B C8B C9B C10B -170.3(15) . . . . ?
C14B C8B C9B C10B 81.9(19) . . . . ?
C2B C1B C10B C20B 73(2) . . . . ?
C2B C1B C10B C5B -49(2) . . . . ?
C2B C1B C10B C9B -166.0(17) . . . . ?
C6B C5B C10B C1B -172.9(15) . . . . ?
C4B C5B C10B C1B 49(2) . . . . ?
C6B C5B C10B C20B 67(2) . . . . ?
C4B C5B C10B C20B -70(2) . . . . ?
C6B C5B C10B C9B -55.5(18) . . . . ?
C4B C5B C10B C9B 166.7(15) . . . . ?
C11B C9B C10B C1B -61.8(19) . . . . ?
C8B C9B C10B C1B 164.1(16) . . . . ?
C11B C9B C10B C20B 58(2) . . . . ?
C8B C9B C10B C20B -76.2(19) . . . . ?
C11B C9B C10B C5B -178.4(15) . . . . ?
C8B C9B C10B C5B 47(2) . . . . ?
C10B C9B C11B C12B -103.2(19) . . . . ?
C8B C9B C11B C12B 34(2) . . . . ?
C9B C11B C12B C13B -33(3) . . . . ?
C11B C12B C13B O3B 177.8(17) . . . . ?
C11B C12B C13B C14B 50(2) . . . . ?
C11B C12B C13B C16B -57(2) . . . . ?
O3B C13B C14B C8B 163.8(14) . . . . ?
C12B C13B C14B C8B -68.1(17) . . . . ?
C16B C13B C14B C8B 48.0(16) . . . . ?
C7B C8B C14B C13B -166.1(15) . . . . ?
C15B C8B C14B C13B -45.1(17) . . . . ?
C9B C8B C14B C13B 69.9(17) . . . . ?
C7B C8B C15B C16B 145.3(17) . . . . ?
C14B C8B C15B C16B 23(2) . . . . ?
C9B C8B C15B C16B -91.3(19) . . . . ?
C8B C15B C16B C17B 134.8(18) . . . . ?
C8B C15B C16B C13B 6(2) . . . . ?
O3B C13B C16B C17B 80(2) . . . . ?
C12B C13B C16B C17B -48(2) . . . . ?
C14B C13B C16B C17B -162.9(17) . . . . ?
O3B C13B C16B C15B -149.9(16) . . . . ?
C12B C13B C16B C15B 82.8(18) . . . . ?
C14B C13B C16B C15B -32.4(18) . . . . ?
C18B C4B C19B O2B 101(2) . . . . ?
C3B C4B C19B O2B -16(3) . . . . ?
C5B C4B C19B O2B -138.7(19) . . . . ?
C18B C4B C19B O1B -66(2) . . . . ?
C3B C4B C19B O1B 176.6(17) . . . . ?
C5B C4B C19B O1B 54(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A O3B 0.84 1.97 2.78(2) 160.9 2_655 yes
O3A H3A O2B 0.84 2.03 2.85(2) 164.0 . yes
O1B H1B O3A 0.84 1.84 2.67(2) 168.8 2_655 yes
O3B H3B O2A 0.84 2.12 2.94(2) 164.7 1_455 yes

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_dp171_0m
_database_code_depnum_ccdc_archive 'CCDC 2483696'
loop_
_audit_author_name
_audit_author_address
'Daria Gerasimova'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS
Russia
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H32 O3, 1.5(C4 H10 O)'
_chemical_formula_sum            'C26 H47 O4.50'
_chemical_formula_weight         431.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration rmad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100.00
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.
;

_cell_length_a                   14.5023(7)
_cell_length_b                   7.7274(4)
_cell_length_c                   22.8287(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.427(2)
_cell_angle_gamma                90
_cell_volume                     2556.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1323 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 -1.00 0.0220
-3.00 -2.00 2.00 0.2040
-1.00 0.00 -3.00 0.0790
1.00 0.00 3.00 0.0840
3.00 1.00 0.00 0.2070
3.00 2.00 -1.00 0.2870
3.00 0.00 1.00 0.0410

_exptl_crystal_size_max          0.858
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36255
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.633
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10768
_reflns_number_total             11120
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 4697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11120
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.070
_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)+(0.0403P)²+0.5141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3A-H6
 -2.3 with sigma of 0.02
3. Others
 Fixed Sof: C30D(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C31C(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5) C32C(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C32D(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5) C31D(0.5) H31D(0.5) H31E(0.5) H31F(0.5)
 C30C(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
4.a Ternary CH refined with riding coordinates:
 C9B(H9B), C16B(H16B), C5B(H5B), C5A(H5A), C16A(H16A), C9A(H9A)
4.b Secondary CH2 refined with riding coordinates:
 C15B(H15A,H15B), C7B(H7BA,H7BB), C2B(H2BA,H2BB), C1B(H1BA,H1BB), C12B(H12A,
 H12B), C6B(H6BA,H6BB), C14A(H14C,H14D), C3B(H3BA,H3BB), C14B(H14A,H14B),
 C11B(H11A,H11B), C7A(H7AA,H7AB), C6A(H6AA,H6AB), C11A(H11C,H11D), C12A(H12C,
 H12D), C15A(H15C,H15D), C2A(H2AA,H2AB), C1A(H1AA,H1AB), C3A(H3AA,H3AB)
4.c Idealised Me refined as rotating group:
 C20B(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C17B(H17A,H17B,H17C), C18B(H18A,
 H18B,H18C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C17A(H17D,H17E,H17F),
 C18A(H18D,H18E,H18F), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C30D(H30A,H30B,H30C), C31C(H31A,H31B,H31C),
 C32C(H32A,H32B,H32C), C32D(H32D,H32E,H32F), C31D(H31D,H31E,H31F), C30C(H30D,
 H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1B O 0.26822(10) 0.59952(18) 0.25513(6) 0.0183(3) Uani 1 1 d . . . . .
O3B O 0.70367(9) 0.27922(18) 0.37402(6) 0.0166(3) Uani 1 1 d . . . . .
O1A O 0.68160(10) 0.1534(2) 0.26786(6) 0.0213(3) Uani 1 1 d . . . . .
O3A O 0.24516(10) 0.4813(2) 0.14682(6) 0.0209(3) Uani 1 1 d . . . . .
O2B O 0.25423(11) 0.85941(19) 0.21328(6) 0.0264(3) Uani 1 1 d . . . . .
O4 O 0.87931(10) 0.22929(19) 0.42080(7) 0.0214(3) Uani 1 1 d . . . . .
O2A O 0.80083(10) 0.3154(2) 0.24346(6) 0.0284(3) Uani 1 1 d . . . . .
O6 O 0.17394(10) 0.7851(2) 0.10094(7) 0.0282(3) Uani 1 1 d . . . . .
O5 O 0.95421(11) 0.2637(3) 0.31594(7) 0.0367(4) Uani 1 1 d . . . . .
C19B C 0.26883(12) 0.7707(3) 0.25669(8) 0.0164(4) Uani 1 1 d . . . . .
C15B C 0.57240(12) 0.5429(3) 0.47574(7) 0.0152(4) Uani 1 1 d . . . . .
H15A H 0.585646 0.660145 0.491436 0.018 Uiso 1 1 calc R U . . .
H15B H 0.539861 0.476162 0.505585 0.018 Uiso 1 1 calc R U . . .
C7B C 0.40952(12) 0.5318(2) 0.42983(8) 0.0149(4) Uani 1 1 d . . . . .
H7BA H 0.398830 0.410917 0.442151 0.018 Uiso 1 1 calc R U . . .
H7BB H 0.393774 0.608413 0.462706 0.018 Uiso 1 1 calc R U . . .
C9B C 0.52896(12) 0.7335(2) 0.38943(7) 0.0116(3) Uani 1 1 d . . . . .
H9B H 0.518202 0.818148 0.421570 0.014 Uiso 1 1 calc R U . . .
C20B C 0.47935(12) 0.7028(2) 0.27969(7) 0.0140(3) Uani 1 1 d . . . . .
H20A H 0.545191 0.711145 0.272052 0.021 Uiso 1 1 calc R U . . .
H20B H 0.443221 0.759582 0.247938 0.021 Uiso 1 1 calc R U . . .
H20C H 0.461520 0.580662 0.281769 0.021 Uiso 1 1 calc R U . . .
C2B C 0.40007(13) 1.0765(2) 0.29247(8) 0.0159(4) Uani 1 1 d . . . . .
H2BA H 0.411175 1.202896 0.292038 0.019 Uiso 1 1 calc R U . . .
H2BB H 0.404378 1.033106 0.251872 0.019 Uiso 1 1 calc R U . . .
C16B C 0.66334(12) 0.4506(2) 0.46067(8) 0.0144(3) Uani 1 1 d . . . . .
H16B H 0.660800 0.331547 0.477721 0.017 Uiso 1 1 calc R U . . .
C1B C 0.47392(13) 0.9896(2) 0.33169(8) 0.0149(4) Uani 1 1 d . . . . .
H1BA H 0.473983 1.043422 0.371042 0.018 Uiso 1 1 calc R U . . .
H1BB H 0.535009 1.011436 0.315370 0.018 Uiso 1 1 calc R U . . .
C19A C 0.74082(13) 0.2119(3) 0.23010(8) 0.0200(4) Uani 1 1 d . . . . .
C10B C 0.46068(12) 0.7922(2) 0.33828(7) 0.0116(3) Uani 1 1 d . . . . .
C5B C 0.36018(12) 0.7616(2) 0.35844(7) 0.0126(3) Uani 1 1 d . . . . .
H5B H 0.358012 0.827497 0.396055 0.015 Uiso 1 1 calc R U . . .
C12B C 0.68439(12) 0.5898(2) 0.35948(8) 0.0150(4) Uani 1 1 d . . . . .
H12A H 0.672591 0.569094 0.317023 0.018 Uiso 1 1 calc R U . . .
H12B H 0.751576 0.607755 0.366300 0.018 Uiso 1 1 calc R U . . .
C20A C 0.58702(13) 0.4424(3) 0.17559(8) 0.0177(4) Uani 1 1 d . . . . .
H20D H 0.551535 0.381186 0.204748 0.027 Uiso 1 1 calc R U . . .
H20E H 0.554186 0.548007 0.163312 0.027 Uiso 1 1 calc R U . . .
H20F H 0.647907 0.472813 0.192816 0.027 Uiso 1 1 calc R U . . .
C17B C 0.75083(13) 0.5360(3) 0.48649(8) 0.0203(4) Uani 1 1 d . . . . .
H17A H 0.754960 0.654670 0.471671 0.030 Uiso 1 1 calc R U . . .
H17B H 0.804899 0.470046 0.475034 0.030 Uiso 1 1 calc R U . . .
H17C H 0.748811 0.538191 0.529337 0.030 Uiso 1 1 calc R U . . .
C8B C 0.51198(12) 0.5546(2) 0.41774(7) 0.0127(3) Uani 1 1 d . . . . .
C6B C 0.34545(12) 0.5730(2) 0.37679(8) 0.0152(4) Uani 1 1 d . . . . .
H6BA H 0.280408 0.555344 0.386905 0.018 Uiso 1 1 calc R U . . .
H6BB H 0.358969 0.494652 0.343928 0.018 Uiso 1 1 calc R U . . .
C14A C 0.37301(12) 0.2786(3) 0.15217(7) 0.0152(4) Uani 1 1 d . . . . .
H14C H 0.331951 0.196490 0.171768 0.018 Uiso 1 1 calc R U . . .
H14D H 0.412658 0.338543 0.182144 0.018 Uiso 1 1 calc R U . . .
C13B C 0.65543(12) 0.4301(2) 0.39324(8) 0.0133(3) Uani 1 1 d . . . . .
C3B C 0.30370(13) 1.0416(2) 0.31347(8) 0.0164(4) Uani 1 1 d . . . . .
H3BA H 0.257724 1.095040 0.285751 0.020 Uiso 1 1 calc R U . . .
H3BB H 0.297337 1.096628 0.352251 0.020 Uiso 1 1 calc R U . . .
C14B C 0.55185(12) 0.4051(2) 0.38249(8) 0.0133(3) Uani 1 1 d . . . . .
H14A H 0.531483 0.291531 0.397294 0.016 Uiso 1 1 calc R U . . .
H14B H 0.533904 0.414775 0.340292 0.016 Uiso 1 1 calc R U . . .
C11B C 0.63322(12) 0.7553(2) 0.37707(8) 0.0146(4) Uani 1 1 d . . . . .
H11A H 0.638701 0.841555 0.345340 0.017 Uiso 1 1 calc R U . . .
H11B H 0.665012 0.803475 0.412684 0.017 Uiso 1 1 calc R U . . .
C10A C 0.59868(13) 0.3247(3) 0.12203(8) 0.0171(4) Uani 1 1 d . . . . .
C7A C 0.47259(13) 0.0144(2) 0.12761(8) 0.0182(4) Uani 1 1 d . . . . .
H7AA H 0.424828 -0.052488 0.147531 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.491106 -0.053534 0.093265 0.022 Uiso 1 1 calc R U . . .
C4B C 0.28295(12) 0.8467(2) 0.31852(8) 0.0147(4) Uani 1 1 d . . . . .
C21 C 0.89971(13) 0.0603(3) 0.44522(9) 0.0199(4) Uani 1 1 d . . . . .
C18B C 0.18824(13) 0.8276(3) 0.34642(9) 0.0187(4) Uani 1 1 d . . . . .
H18A H 0.141711 0.893476 0.323391 0.028 Uiso 1 1 calc R U . . .
H18B H 0.192318 0.872141 0.386642 0.028 Uiso 1 1 calc R U . . .
H18C H 0.170621 0.705229 0.346911 0.028 Uiso 1 1 calc R U . . .
C5A C 0.63153(13) 0.1385(3) 0.13923(8) 0.0166(4) Uani 1 1 d . . . . .
H5A H 0.637527 0.077893 0.100881 0.020 Uiso 1 1 calc R U . . .
C8A C 0.43122(13) 0.1862(2) 0.10642(8) 0.0156(4) Uani 1 1 d . . . . .
C16A C 0.27895(13) 0.2890(3) 0.06469(8) 0.0198(4) Uani 1 1 d . . . . .
H16A H 0.225906 0.224481 0.080801 0.024 Uiso 1 1 calc R U . . .
C13A C 0.31818(13) 0.4066(3) 0.11414(8) 0.0168(4) Uani 1 1 d . . . . .
C23 C 0.88403(16) -0.0764(3) 0.39814(10) 0.0276(5) Uani 1 1 d . . . . .
H23A H 0.820459 -0.068577 0.382016 0.041 Uiso 1 1 calc R U . . .
H23B H 0.894512 -0.191454 0.415235 0.041 Uiso 1 1 calc R U . . .
H23C H 0.926993 -0.057565 0.366760 0.041 Uiso 1 1 calc R U . . .
C27 C 1.10649(15) 0.3486(3) 0.34014(10) 0.0261(4) Uani 1 1 d . . . . .
H27A H 1.087912 0.407022 0.375870 0.039 Uiso 1 1 calc R U . . .
H27B H 1.162083 0.403988 0.325932 0.039 Uiso 1 1 calc R U . . .
H27C H 1.119451 0.226551 0.348759 0.039 Uiso 1 1 calc R U . . .
C6A C 0.55620(13) 0.0378(3) 0.16964(8) 0.0182(4) Uani 1 1 d . . . . .
H6AA H 0.580233 -0.076868 0.182216 0.022 Uiso 1 1 calc R U . . .
H6AB H 0.537872 0.101466 0.204928 0.022 Uiso 1 1 calc R U . . .
C11A C 0.46488(14) 0.4780(3) 0.06067(9) 0.0211(4) Uani 1 1 d . . . . .
H11C H 0.514095 0.566841 0.061606 0.025 Uiso 1 1 calc R U . . .
H11D H 0.443886 0.462248 0.019177 0.025 Uiso 1 1 calc R U . . .
C12A C 0.38313(13) 0.5486(3) 0.09461(8) 0.0201(4) Uani 1 1 d . . . . .
H12C H 0.407453 0.612347 0.129579 0.024 Uiso 1 1 calc R U . . .
H12D H 0.347837 0.631572 0.069354 0.024 Uiso 1 1 calc R U . . .
C25 C 1.02909(14) 0.3614(3) 0.29344(9) 0.0231(4) Uani 1 1 d . . . . .
C9A C 0.50763(13) 0.3053(3) 0.08303(7) 0.0158(4) Uani 1 1 d . . . . .
H9A H 0.527554 0.245921 0.046761 0.019 Uiso 1 1 calc R U . . .
C17A C 0.24267(15) 0.3789(3) 0.00883(9) 0.0288(5) Uani 1 1 d . . . . .
H17D H 0.196879 0.466265 0.018754 0.043 Uiso 1 1 calc R U . . .
H17E H 0.213868 0.293253 -0.017779 0.043 Uiso 1 1 calc R U . . .
H17F H 0.293956 0.435015 -0.010353 0.043 Uiso 1 1 calc R U . . .
C15A C 0.35671(14) 0.1558(3) 0.05610(8) 0.0204(4) Uani 1 1 d . . . . .
H15C H 0.383887 0.172319 0.017436 0.024 Uiso 1 1 calc R U . . .
H15D H 0.332032 0.036559 0.058040 0.024 Uiso 1 1 calc R U . . .
C2A C 0.77018(14) 0.3998(3) 0.11080(10) 0.0283(5) Uani 1 1 d . . . . .
H2AA H 0.813941 0.445296 0.082452 0.034 Uiso 1 1 calc R U . . .
H2AB H 0.773946 0.474672 0.146010 0.034 Uiso 1 1 calc R U . . .
C4A C 0.73052(13) 0.1292(3) 0.16919(9) 0.0206(4) Uani 1 1 d . . . . .
C1A C 0.67216(14) 0.4066(3) 0.08338(9) 0.0237(4) Uani 1 1 d . . . . .
H1AA H 0.671170 0.345655 0.045216 0.028 Uiso 1 1 calc R U . . .
H1AB H 0.655426 0.528974 0.075665 0.028 Uiso 1 1 calc R U . . .
C3A C 0.79777(14) 0.2168(3) 0.12795(9) 0.0270(5) Uani 1 1 d . . . . .
H3AA H 0.860032 0.219429 0.147456 0.032 Uiso 1 1 calc R U . . .
H3AB H 0.801475 0.146181 0.091949 0.032 Uiso 1 1 calc R U . . .
C29 C 0.07693(15) 0.8182(3) 0.09037(10) 0.0278(5) Uani 1 1 d . . . . .
C18A C 0.76065(15) -0.0609(3) 0.17774(10) 0.0288(5) Uani 1 1 d . . . . .
H18D H 0.826401 -0.065063 0.189463 0.043 Uiso 1 1 calc R U . . .
H18E H 0.750049 -0.124162 0.140872 0.043 Uiso 1 1 calc R U . . .
H18F H 0.724633 -0.114109 0.208324 0.043 Uiso 1 1 calc R U . . .
C22 C 0.83399(17) 0.0371(3) 0.49434(10) 0.0310(5) Uani 1 1 d . . . . .
H22A H 0.843943 0.129696 0.523251 0.047 Uiso 1 1 calc R U . . .
H22B H 0.845190 -0.075252 0.513239 0.047 Uiso 1 1 calc R U . . .
H22C H 0.770253 0.041845 0.478344 0.047 Uiso 1 1 calc R U . . .
C28 C 1.05719(17) 0.2777(4) 0.23669(10) 0.0373(6) Uani 1 1 d . . . . .
H28A H 1.074954 0.157133 0.244208 0.056 Uiso 1 1 calc R U . . .
H28B H 1.109609 0.340787 0.221353 0.056 Uiso 1 1 calc R U . . .
H28C H 1.005157 0.281278 0.207895 0.056 Uiso 1 1 calc R U . . .
C24 C 1.00010(16) 0.0583(3) 0.46842(12) 0.0364(6) Uani 1 1 d . . . . .
H24A H 1.040822 0.081499 0.436150 0.055 Uiso 1 1 calc R U . . .
H24B H 1.014751 -0.055433 0.485369 0.055 Uiso 1 1 calc R U . . .
H24C H 1.009098 0.147575 0.498610 0.055 Uiso 1 1 calc R U . . .
C26 C 0.99899(18) 0.5474(4) 0.28284(13) 0.0407(6) Uani 1 1 d . . . . .
H26A H 0.946759 0.549808 0.254176 0.061 Uiso 1 1 calc R U . . .
H26B H 1.050440 0.613728 0.267724 0.061 Uiso 1 1 calc R U . . .
H26C H 0.980360 0.598633 0.319781 0.061 Uiso 1 1 calc R U . . .
H3B H 0.7592(19) 0.272(4) 0.3903(11) 0.028(6) Uiso 1 1 d . . . . .
H1B H 0.2621(19) 0.574(4) 0.2218(14) 0.038(8) Uiso 1 1 d . . . . .
H3A H 0.2242(19) 0.546(3) 0.1262(13) 0.030(8) Uiso 1 1 d D . . . .
H6 H 0.188(2) 0.825(3) 0.1337(14) 0.043(8) Uiso 1 1 d D . . . .
H5 H 0.908(2) 0.272(5) 0.2953(14) 0.050(9) Uiso 1 1 d . . . . .
H1A H 0.693(2) 0.206(5) 0.3032(15) 0.056(9) Uiso 1 1 d . . . . .
H4 H 0.913(2) 0.246(4) 0.3925(14) 0.046(9) Uiso 1 1 d . . . . .
C30D C 0.0627(4) 1.0219(7) 0.0876(3) 0.0340(11) Uani 0.5 1 d . . P A 2
H30A H 0.088042 1.074500 0.123853 0.051 Uiso 0.5 1 calc R U P A 2
H30B H -0.003302 1.048122 0.083011 0.051 Uiso 0.5 1 calc R U P A 2
H30C H 0.094696 1.068849 0.054084 0.051 Uiso 0.5 1 calc R U P A 2
C31C C 0.0246(4) 0.6481(9) 0.1025(3) 0.0542(16) Uani 0.5 1 d . . P A 1
H31A H 0.053291 0.552295 0.081794 0.081 Uiso 0.5 1 calc R U P A 1
H31B H -0.040006 0.659705 0.088554 0.081 Uiso 0.5 1 calc R U P A 1
H31C H 0.027246 0.624517 0.144681 0.081 Uiso 0.5 1 calc R U P A 1
C32C C 0.0740(5) 0.8431(12) 0.0227(3) 0.0573(19) Uani 0.5 1 d . . P A 1
H32A H 0.106111 0.950352 0.013106 0.086 Uiso 0.5 1 calc R U P A 1
H32B H 0.009670 0.849694 0.007936 0.086 Uiso 0.5 1 calc R U P A 1
H32C H 0.104441 0.744859 0.004414 0.086 Uiso 0.5 1 calc R U P A 1
C32D C 0.0445(4) 0.7394(9) 0.0361(3) 0.0453(15) Uani 0.5 1 d . . P A 2
H32D H 0.081965 0.780164 0.004171 0.068 Uiso 0.5 1 calc R U P A 2
H32E H -0.020165 0.771149 0.027940 0.068 Uiso 0.5 1 calc R U P A 2
H32F H 0.049710 0.613291 0.039422 0.068 Uiso 0.5 1 calc R U P A 2
C31D C 0.0281(4) 0.7569(10) 0.1455(3) 0.0566(17) Uani 0.5 1 d . . P A 2
H31D H 0.040354 0.633463 0.151906 0.085 Uiso 0.5 1 calc R U P A 2
H31E H -0.038537 0.775468 0.139957 0.085 Uiso 0.5 1 calc R U P A 2
H31F H 0.051523 0.822873 0.179654 0.085 Uiso 0.5 1 calc R U P A 2
C30C C 0.0433(4) 0.9638(9) 0.1205(4) 0.0525(16) Uani 0.5 1 d . . P A 1
H30D H 0.046189 0.940859 0.162778 0.079 Uiso 0.5 1 calc R U P A 1
H30E H -0.020746 0.986309 0.107379 0.079 Uiso 0.5 1 calc R U P A 1
H30F H 0.081342 1.065098 0.112266 0.079 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1B C19B 1.323(2) . ?
O1B H1B 0.79(3) . ?
O3B C13B 1.438(2) . ?
O3B H3B 0.88(3) . ?
O1A C19A 1.322(2) . ?
O1A H1A 0.91(4) . ?
O3A C13A 1.442(2) . ?
O3A H3A 0.74(3) . ?
O2B C19B 1.216(2) . ?
O4 C21 1.446(3) . ?
O4 H4 0.84(3) . ?
O2A C19A 1.211(3) . ?
O6 C29 1.440(3) . ?
O6 H6 0.83(3) . ?
O5 C25 1.435(3) . ?
O5 H5 0.80(3) . ?
C19B C4B 1.534(2) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.551(2) . ?
C15B C8B 1.559(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.533(2) . ?
C7B C6B 1.528(2) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.566(2) . ?
C9B C8B 1.550(2) . ?
C9B C11B 1.559(2) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C20B C10B 1.540(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C1B 1.523(2) . ?
C2B C3B 1.521(3) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.527(3) . ?
C16B C13B 1.547(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C10B 1.546(2) . ?
C19A C4A 1.532(3) . ?
C10B C5B 1.565(2) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.534(3) . ?
C5B C4B 1.559(2) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.523(3) . ?
C12B C11B 1.540(3) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C10A 1.539(3) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C8B C14B 1.535(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C8A 1.545(2) . ?
C14A C13A 1.518(3) . ?
C13B C14B 1.524(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.541(3) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C10A C5A 1.561(3) . ?
C10A C9A 1.568(2) . ?
C10A C1A 1.547(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.527(3) . ?
C7A C6A 1.525(3) . ?
C4B C18B 1.545(2) . ?
C21 C23 1.517(3) . ?
C21 C22 1.513(3) . ?
C21 C24 1.528(3) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C5A H5A 1.0000 . ?
C5A C6A 1.532(3) . ?
C5A C4A 1.565(3) . ?
C8A C9A 1.553(3) . ?
C8A C15A 1.561(2) . ?
C16A H16A 1.0000 . ?
C16A C13A 1.539(3) . ?
C16A C17A 1.526(3) . ?
C16A C15A 1.546(3) . ?
C13A C12A 1.525(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C25 1.518(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.543(3) . ?
C11A C9A 1.549(3) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C25 C28 1.519(3) . ?
C25 C26 1.519(3) . ?
C9A H9A 1.0000 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.530(3) . ?
C2A C3A 1.516(4) . ?
C4A C3A 1.541(3) . ?
C4A C18A 1.542(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C29 C30D 1.589(6) . ?
C29 C31C 1.549(6) . ?
C29 C32C 1.556(6) . ?
C29 C32D 1.440(6) . ?
C29 C31D 1.544(6) . ?
C29 C30C 1.416(6) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30D H30A 0.9800 . ?
C30D H30B 0.9800 . ?
C30D H30C 0.9800 . ?
C31C H31A 0.9800 . ?
C31C H31B 0.9800 . ?
C31C H31C 0.9800 . ?
C32C H32A 0.9800 . ?
C32C H32B 0.9800 . ?
C32C H32C 0.9800 . ?
C32D H32D 0.9800 . ?
C32D H32E 0.9800 . ?
C32D H32F 0.9800 . ?
C31D H31D 0.9800 . ?
C31D H31E 0.9800 . ?
C31D H31F 0.9800 . ?
C30C H30D 0.9800 . ?
C30C H30E 0.9800 . ?
C30C H30F 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
C19B O1B H1B 106(2) . . ?
C13B O3B H3B 111.9(18) . . ?
C19A O1A H1A 109(2) . . ?
C13A O3A H3A 103(2) . . ?
C21 O4 H4 109(2) . . ?
C29 O6 H6 107(2) . . ?
C25 O5 H5 111(2) . . ?
O1B C19B C4B 114.07(16) . . ?
O2B C19B O1B 122.74(18) . . ?
O2B C19B C4B 123.06(18) . . ?
H15A C15B H15B 108.6 . . ?
C16B C15B H15A 110.3 . . ?
C16B C15B H15B 110.3 . . ?
C16B C15B C8B 106.91(14) . . ?
C8B C15B H15A 110.3 . . ?
C8B C15B H15B 110.3 . . ?
H7BA C7B H7BB 107.7 . . ?
C8B C7B H7BA 108.9 . . ?
C8B C7B H7BB 108.9 . . ?
C6B C7B H7BA 108.9 . . ?
C6B C7B H7BB 108.9 . . ?
C6B C7B C8B 113.26(14) . . ?
C10B C9B H9B 104.2 . . ?
C8B C9B H9B 104.2 . . ?
C8B C9B C10B 117.54(14) . . ?
C8B C9B C11B 110.13(14) . . ?
C11B C9B H9B 104.2 . . ?
C11B C9B C10B 114.93(14) . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C10B C20B H20A 109.5 . . ?
C10B C20B H20B 109.5 . . ?
C10B C20B H20C 109.5 . . ?
H2BA C2B H2BB 107.9 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
C3B C2B C1B 111.66(15) . . ?
C15B C16B H16B 106.9 . . ?
C17B C16B C15B 114.58(16) . . ?
C17B C16B H16B 106.9 . . ?
C17B C16B C13B 116.99(15) . . ?
C13B C16B C15B 103.88(14) . . ?
C13B C16B H16B 106.9 . . ?
C2B C1B H1BA 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
C2B C1B C10B 113.92(15) . . ?
H1BA C1B H1BB 107.7 . . ?
C10B C1B H1BA 108.8 . . ?
C10B C1B H1BB 108.8 . . ?
O1A C19A C4A 114.09(17) . . ?
O2A C19A O1A 122.76(18) . . ?
O2A C19A C4A 123.05(18) . . ?
C20B C10B C9B 112.91(14) . . ?
C20B C10B C1B 109.34(14) . . ?
C20B C10B C5B 112.84(14) . . ?
C1B C10B C9B 106.32(14) . . ?
C1B C10B C5B 107.37(14) . . ?
C5B C10B C9B 107.73(13) . . ?
C10B C5B H5B 103.8 . . ?
C6B C5B C10B 111.46(14) . . ?
C6B C5B H5B 103.8 . . ?
C6B C5B C4B 117.08(15) . . ?
C4B C5B C10B 114.81(14) . . ?
C4B C5B H5B 103.8 . . ?
H12A C12B H12B 107.7 . . ?
C13B C12B H12A 108.9 . . ?
C13B C12B H12B 108.9 . . ?
C13B C12B C11B 113.23(14) . . ?
C11B C12B H12A 108.9 . . ?
C11B C12B H12B 108.9 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C10A C20A H20D 109.5 . . ?
C10A C20A H20E 109.5 . . ?
C10A C20A H20F 109.5 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C7B C8B C15B 110.77(14) . . ?
C7B C8B C9B 110.48(15) . . ?
C7B C8B C14B 113.42(15) . . ?
C9B C8B C15B 108.21(14) . . ?
C14B C8B C15B 101.00(14) . . ?
C14B C8B C9B 112.50(14) . . ?
C7B C6B C5B 109.09(15) . . ?
C7B C6B H6BA 109.9 . . ?
C7B C6B H6BB 109.9 . . ?
C5B C6B H6BA 109.9 . . ?
C5B C6B H6BB 109.9 . . ?
H6BA C6B H6BB 108.3 . . ?
H14C C14A H14D 109.3 . . ?
C8A C14A H14C 111.4 . . ?
C8A C14A H14D 111.4 . . ?
C13A C14A H14C 111.4 . . ?
C13A C14A H14D 111.4 . . ?
C13A C14A C8A 101.68(14) . . ?
O3B C13B C16B 111.72(14) . . ?
O3B C13B C12B 110.75(14) . . ?
O3B C13B C14B 109.69(14) . . ?
C12B C13B C16B 114.23(15) . . ?
C12B C13B C14B 108.20(14) . . ?
C14B C13B C16B 101.78(14) . . ?
C2B C3B H3BA 109.1 . . ?
C2B C3B H3BB 109.1 . . ?
C2B C3B C4B 112.46(15) . . ?
H3BA C3B H3BB 107.8 . . ?
C4B C3B H3BA 109.1 . . ?
C4B C3B H3BB 109.1 . . ?
C8B C14B H14A 111.3 . . ?
C8B C14B H14B 111.3 . . ?
C13B C14B C8B 102.16(14) . . ?
C13B C14B H14A 111.3 . . ?
C13B C14B H14B 111.3 . . ?
H14A C14B H14B 109.2 . . ?
C9B C11B H11A 108.3 . . ?
C9B C11B H11B 108.3 . . ?
C12B C11B C9B 116.05(14) . . ?
C12B C11B H11A 108.3 . . ?
C12B C11B H11B 108.3 . . ?
H11A C11B H11B 107.4 . . ?
C20A C10A C5A 112.79(15) . . ?
C20A C10A C9A 112.92(15) . . ?
C20A C10A C1A 108.24(16) . . ?
C5A C10A C9A 107.18(15) . . ?
C1A C10A C5A 108.07(16) . . ?
C1A C10A C9A 107.40(14) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C6A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
C6A C7A C8A 112.80(16) . . ?
C19B C4B C5B 116.16(15) . . ?
C19B C4B C3B 108.92(15) . . ?
C19B C4B C18B 104.85(15) . . ?
C3B C4B C5B 108.54(15) . . ?
C3B C4B C18B 107.67(15) . . ?
C18B C4B C5B 110.37(15) . . ?
O4 C21 C23 109.50(16) . . ?
O4 C21 C22 105.52(17) . . ?
O4 C21 C24 108.61(17) . . ?
C23 C21 C24 110.52(19) . . ?
C22 C21 C23 111.25(18) . . ?
C22 C21 C24 111.28(19) . . ?
C4B C18B H18A 109.5 . . ?
C4B C18B H18B 109.5 . . ?
C4B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C10A C5A H5A 104.4 . . ?
C10A C5A C4A 114.64(16) . . ?
C6A C5A C10A 111.52(15) . . ?
C6A C5A H5A 104.4 . . ?
C6A C5A C4A 115.91(16) . . ?
C4A C5A H5A 104.4 . . ?
C14A C8A C9A 112.13(15) . . ?
C14A C8A C15A 100.72(14) . . ?
C7A C8A C14A 113.98(15) . . ?
C7A C8A C9A 110.36(15) . . ?
C7A C8A C15A 110.65(16) . . ?
C9A C8A C15A 108.54(15) . . ?
C13A C16A H16A 106.9 . . ?
C13A C16A C15A 103.73(15) . . ?
C17A C16A H16A 106.9 . . ?
C17A C16A C13A 116.62(18) . . ?
C17A C16A C15A 115.14(16) . . ?
C15A C16A H16A 106.9 . . ?
O3A C13A C14A 110.08(15) . . ?
O3A C13A C16A 111.05(15) . . ?
O3A C13A C12A 109.82(16) . . ?
C14A C13A C16A 101.74(15) . . ?
C14A C13A C12A 108.71(15) . . ?
C12A C13A C16A 115.09(16) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C7A C6A C5A 109.79(15) . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
H11C C11A H11D 107.3 . . ?
C12A C11A H11C 108.2 . . ?
C12A C11A H11D 108.2 . . ?
C12A C11A C9A 116.39(16) . . ?
C9A C11A H11C 108.2 . . ?
C9A C11A H11D 108.2 . . ?
C13A C12A C11A 112.90(17) . . ?
C13A C12A H12C 109.0 . . ?
C13A C12A H12D 109.0 . . ?
C11A C12A H12C 109.0 . . ?
C11A C12A H12D 109.0 . . ?
H12C C12A H12D 107.8 . . ?
O5 C25 C27 105.22(17) . . ?
O5 C25 C28 108.42(19) . . ?
O5 C25 C26 109.76(19) . . ?
C27 C25 C28 110.74(18) . . ?
C27 C25 C26 111.86(18) . . ?
C26 C25 C28 110.7(2) . . ?
C10A C9A H9A 104.4 . . ?
C8A C9A C10A 117.23(14) . . ?
C8A C9A H9A 104.4 . . ?
C11A C9A C10A 114.87(16) . . ?
C11A C9A C8A 110.03(15) . . ?
C11A C9A H9A 104.4 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C8A C15A H15C 110.3 . . ?
C8A C15A H15D 110.3 . . ?
C16A C15A C8A 106.99(15) . . ?
C16A C15A H15C 110.3 . . ?
C16A C15A H15D 110.3 . . ?
H15C C15A H15D 108.6 . . ?
H2AA C2A H2AB 108.0 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C3A C2A C1A 111.61(19) . . ?
C19A C4A C5A 115.45(15) . . ?
C19A C4A C3A 109.35(17) . . ?
C19A C4A C18A 105.43(17) . . ?
C3A C4A C5A 107.77(16) . . ?
C3A C4A C18A 108.22(17) . . ?
C18A C4A C5A 110.42(17) . . ?
C10A C1A H1AA 108.8 . . ?
C10A C1A H1AB 108.8 . . ?
C2A C1A C10A 113.76(17) . . ?
C2A C1A H1AA 108.8 . . ?
C2A C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C3A C4A 113.62(17) . . ?
C2A C3A H3AA 108.8 . . ?
C2A C3A H3AB 108.8 . . ?
C4A C3A H3AA 108.8 . . ?
C4A C3A H3AB 108.8 . . ?
H3AA C3A H3AB 107.7 . . ?
O6 C29 C30D 107.9(3) . . ?
O6 C29 C31C 107.6(3) . . ?
O6 C29 C32C 100.0(3) . . ?
O6 C29 C32D 110.5(3) . . ?
O6 C29 C31D 106.7(3) . . ?
C31C C29 C32C 106.8(5) . . ?
C32D C29 C30D 110.3(4) . . ?
C32D C29 C31D 115.3(5) . . ?
C31D C29 C30D 105.9(4) . . ?
C30C C29 O6 114.4(3) . . ?
C30C C29 C31C 114.0(4) . . ?
C30C C29 C32C 112.9(5) . . ?
C4A C18A H18D 109.5 . . ?
C4A C18A H18E 109.5 . . ?
C4A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
C29 C30D H30A 109.5 . . ?
C29 C30D H30B 109.5 . . ?
C29 C30D H30C 109.5 . . ?
H30A C30D H30B 109.5 . . ?
H30A C30D H30C 109.5 . . ?
H30B C30D H30C 109.5 . . ?
C29 C31C H31A 109.5 . . ?
C29 C31C H31B 109.5 . . ?
C29 C31C H31C 109.5 . . ?
H31A C31C H31B 109.5 . . ?
H31A C31C H31C 109.5 . . ?
H31B C31C H31C 109.5 . . ?
C29 C32C H32A 109.5 . . ?
C29 C32C H32B 109.5 . . ?
C29 C32C H32C 109.5 . . ?
H32A C32C H32B 109.5 . . ?
H32A C32C H32C 109.5 . . ?
H32B C32C H32C 109.5 . . ?
C29 C32D H32D 109.5 . . ?
C29 C32D H32E 109.5 . . ?
C29 C32D H32F 109.5 . . ?
H32D C32D H32E 109.5 . . ?
H32D C32D H32F 109.5 . . ?
H32E C32D H32F 109.5 . . ?
C29 C31D H31D 109.5 . . ?
C29 C31D H31E 109.5 . . ?
C29 C31D H31F 109.5 . . ?
H31D C31D H31E 109.5 . . ?
H31D C31D H31F 109.5 . . ?
H31E C31D H31F 109.5 . . ?
C29 C30C H30D 109.5 . . ?
C29 C30C H30E 109.5 . . ?
C29 C30C H30F 109.5 . . ?
H30D C30C H30E 109.5 . . ?
H30D C30C H30F 109.5 . . ?
H30E C30C H30F 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
O1B C19B C4B C5B 44.8(2) . . . . ?
O1B C19B C4B C3B 167.66(15) . . . . ?
O1B C19B C4B C18B -77.33(19) . . . . ?
O3B C13B C14B C8B 167.43(14) . . . . ?
O1A C19A C4A C5A 54.1(2) . . . . ?
O1A C19A C4A C3A 175.77(17) . . . . ?
O1A C19A C4A C18A -68.1(2) . . . . ?
O3A C13A C12A C11A 178.44(15) . . . . ?
O2B C19B C4B C5B -139.20(19) . . . . ?
O2B C19B C4B C3B -16.3(2) . . . . ?
O2B C19B C4B C18B 98.7(2) . . . . ?
O2A C19A C4A C5A -129.5(2) . . . . ?
O2A C19A C4A C3A -7.8(3) . . . . ?
O2A C19A C4A C18A 108.4(2) . . . . ?
C15B C16B C13B O3B -150.03(15) . . . . ?
C15B C16B C13B C12B 83.28(18) . . . . ?
C15B C16B C13B C14B -33.06(17) . . . . ?
C15B C8B C14B C13B -44.52(16) . . . . ?
C7B C8B C14B C13B -163.07(14) . . . . ?
C9B C10B C5B C6B -55.74(18) . . . . ?
C9B C10B C5B C4B 168.15(14) . . . . ?
C9B C8B C14B C13B 70.63(17) . . . . ?
C20B C10B C5B C6B 69.57(18) . . . . ?
C20B C10B C5B C4B -66.5(2) . . . . ?
C2B C1B C10B C9B -168.32(14) . . . . ?
C2B C1B C10B C20B 69.50(19) . . . . ?
C2B C1B C10B C5B -53.23(19) . . . . ?
C2B C3B C4B C19B -72.88(19) . . . . ?
C2B C3B C4B C5B 54.46(19) . . . . ?
C2B C3B C4B C18B 173.94(14) . . . . ?
C16B C15B C8B C7B 144.00(16) . . . . ?
C16B C15B C8B C9B -94.76(16) . . . . ?
C16B C15B C8B C14B 23.56(18) . . . . ?
C16B C13B C14B C8B 49.00(16) . . . . ?
C1B C2B C3B C4B -55.9(2) . . . . ?
C1B C10B C5B C6B -169.89(14) . . . . ?
C1B C10B C5B C4B 54.01(19) . . . . ?
C19A C4A C3A C2A -71.6(2) . . . . ?
C10B C9B C8B C15B -166.99(14) . . . . ?
C10B C9B C8B C7B -45.57(19) . . . . ?
C10B C9B C8B C14B 82.30(18) . . . . ?
C10B C9B C11B C12B -101.11(18) . . . . ?
C10B C5B C6B C7B 63.10(18) . . . . ?
C10B C5B C4B C19B 67.8(2) . . . . ?
C10B C5B C4B C3B -55.29(19) . . . . ?
C10B C5B C4B C18B -173.07(15) . . . . ?
C12B C13B C14B C8B -71.66(16) . . . . ?
C20A C10A C5A C6A 69.07(19) . . . . ?
C20A C10A C5A C4A -65.2(2) . . . . ?
C20A C10A C9A C8A -75.5(2) . . . . ?
C20A C10A C9A C11A 56.0(2) . . . . ?
C20A C10A C1A C2A 69.8(2) . . . . ?
C17B C16B C13B O3B 82.6(2) . . . . ?
C17B C16B C13B C12B -44.1(2) . . . . ?
C17B C16B C13B C14B -160.42(16) . . . . ?
C8B C15B C16B C17B 134.50(16) . . . . ?
C8B C15B C16B C13B 5.66(19) . . . . ?
C8B C7B C6B C5B -59.94(19) . . . . ?
C8B C9B C10B C20B -77.20(18) . . . . ?
C8B C9B C10B C1B 162.92(14) . . . . ?
C8B C9B C10B C5B 48.07(19) . . . . ?
C8B C9B C11B C12B 34.4(2) . . . . ?
C6B C7B C8B C15B 169.99(15) . . . . ?
C6B C7B C8B C9B 50.1(2) . . . . ?
C6B C7B C8B C14B -77.27(19) . . . . ?
C6B C5B C4B C19B -65.8(2) . . . . ?
C6B C5B C4B C3B 171.15(14) . . . . ?
C6B C5B C4B C18B 53.4(2) . . . . ?
C14A C8A C9A C10A 80.97(19) . . . . ?
C14A C8A C9A C11A -52.73(19) . . . . ?
C14A C8A C15A C16A 22.14(19) . . . . ?
C14A C13A C12A C11A 58.0(2) . . . . ?
C13B C12B C11B C9B -38.9(2) . . . . ?
C3B C2B C1B C10B 56.0(2) . . . . ?
C11B C9B C10B C20B 54.9(2) . . . . ?
C11B C9B C10B C1B -64.99(18) . . . . ?
C11B C9B C10B C5B -179.83(14) . . . . ?
C11B C9B C8B C15B 58.79(17) . . . . ?
C11B C9B C8B C7B -179.79(14) . . . . ?
C11B C9B C8B C14B -51.92(19) . . . . ?
C11B C12B C13B O3B 178.59(14) . . . . ?
C11B C12B C13B C16B -54.2(2) . . . . ?
C11B C12B C13B C14B 58.34(19) . . . . ?
C10A C5A C6A C7A 62.9(2) . . . . ?
C10A C5A C4A C19A 67.2(2) . . . . ?
C10A C5A C4A C3A -55.4(2) . . . . ?
C10A C5A C4A C18A -173.38(16) . . . . ?
C7A C8A C9A C10A -47.3(2) . . . . ?
C7A C8A C9A C11A 179.04(15) . . . . ?
C7A C8A C15A C16A 143.02(16) . . . . ?
C4B C5B C6B C7B -161.88(15) . . . . ?
C5A C10A C9A C8A 49.3(2) . . . . ?
C5A C10A C9A C11A -179.13(14) . . . . ?
C5A C10A C1A C2A -52.6(2) . . . . ?
C5A C4A C3A C2A 54.6(2) . . . . ?
C8A C14A C13A O3A 167.99(15) . . . . ?
C8A C14A C13A C16A 50.17(17) . . . . ?
C8A C14A C13A C12A -71.68(18) . . . . ?
C8A C7A C6A C5A -59.6(2) . . . . ?
C16A C13A C12A C11A -55.4(2) . . . . ?
C13A C14A C8A C7A -162.68(15) . . . . ?
C13A C14A C8A C9A 71.03(17) . . . . ?
C13A C14A C8A C15A -44.20(18) . . . . ?
C13A C16A C15A C8A 7.7(2) . . . . ?
C6A C7A C8A C14A -76.6(2) . . . . ?
C6A C7A C8A C9A 50.6(2) . . . . ?
C6A C7A C8A C15A 170.73(15) . . . . ?
C6A C5A C4A C19A -65.0(2) . . . . ?
C6A C5A C4A C3A 172.45(17) . . . . ?
C6A C5A C4A C18A 54.4(2) . . . . ?
C12A C11A C9A C10A -99.9(2) . . . . ?
C12A C11A C9A C8A 34.9(2) . . . . ?
C9A C10A C5A C6A -55.83(18) . . . . ?
C9A C10A C5A C4A 169.94(14) . . . . ?
C9A C10A C1A C2A -167.95(18) . . . . ?
C9A C8A C15A C16A -95.75(18) . . . . ?
C9A C11A C12A C13A -38.5(2) . . . . ?
C17A C16A C13A O3A 79.9(2) . . . . ?
C17A C16A C13A C14A -162.94(17) . . . . ?
C17A C16A C13A C12A -45.6(2) . . . . ?
C17A C16A C15A C8A 136.28(18) . . . . ?
C15A C8A C9A C10A -168.66(16) . . . . ?
C15A C8A C9A C11A 57.64(19) . . . . ?
C15A C16A C13A O3A -152.36(16) . . . . ?
C15A C16A C13A C14A -35.24(18) . . . . ?
C15A C16A C13A C12A 82.09(19) . . . . ?
C4A C5A C6A C7A -163.53(16) . . . . ?
C1A C10A C5A C6A -171.31(15) . . . . ?
C1A C10A C5A C4A 54.5(2) . . . . ?
C1A C10A C9A C8A 165.26(16) . . . . ?
C1A C10A C9A C11A -63.2(2) . . . . ?
C1A C2A C3A C4A -55.4(2) . . . . ?
C3A C2A C1A C10A 54.3(2) . . . . ?
C18A C4A C3A C2A 174.04(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

