# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_pm185_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2035478'
loop_
_audit_author_name
_audit_author_address
'Sayani Das'
;Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'Hygrophorone A12'
_chemical_formula_moiety         'C18 H32 O4'
_chemical_formula_sum            'C18 H32 O4'
_chemical_formula_weight         312.44
_chemical_absolute_configuration R
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.9985(6)
_cell_length_b                   10.3197(6)
_cell_length_c                   22.4140(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.464(2)
_cell_angle_gamma                90
_cell_volume                     1846.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1453 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.9220.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6378
_reflns_number_total             9176
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2385 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.3(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.025
_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)+(0.0435P)²+0.2008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C5(H5A), C22(H22), C6(H6A)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B),
 C26(H26A,H26B), C34(H34A,H34B), C31(H31A,H31B), C30(H30A,H30B), C14(H14A,H14B),
  C32(H32A,H32B), C12(H12A,H12B), C11(H11A,H11B), C29(H29A,H29B), C28(H28A,
 H28B), C33(H33A,H33B), C16(H16A,H16B), C15(H15A,H15B), C35(H35A,H35B),
 C13(H13A,H13B), C27(H27A,H27B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C3(H3), C4(H4A)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C18(H18A,H18B,H18C)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O1(H1), O5(H5), O4(H4), O6(H6), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O8 O 0.2190(2) 0.19427(18) 0.09218(9) 0.0414(5) Uani 1 1 d . . . . .
H8 H 0.1733 0.2243 0.0615 0.062 Uiso 1 1 calc GR . . . .
O1 O 1.0898(2) 0.95988(18) 0.12843(9) 0.0440(5) Uani 1 1 d . . . . .
H1 H 1.1218 1.0339 0.1222 0.066 Uiso 1 1 calc GR . . . .
O5 O 0.6236(2) 0.45019(18) 0.12142(9) 0.0427(5) Uani 1 1 d . . . . .
H5 H 0.6648 0.5164 0.1084 0.064 Uiso 1 1 calc GR . . . .
O4 O 0.7786(2) 0.65268(17) 0.07006(9) 0.0453(5) Uani 1 1 d . . . . .
H4 H 0.7166 0.6868 0.0441 0.068 Uiso 1 1 calc GR . . . .
O6 O 0.4196(2) 0.29682(18) 0.00801(8) 0.0417(5) Uani 1 1 d . . . . .
H6 H 0.4372 0.3733 0.0007 0.063 Uiso 1 1 calc GR . . . .
O2 O 0.9802(3) 0.80369(19) 0.00112(8) 0.0432(5) Uani 1 1 d . . . . .
H2 H 0.9483 0.8792 -0.0003 0.065 Uiso 1 1 calc GR . . . .
O7 O 0.4978(3) 0.0401(2) 0.03310(10) 0.0577(6) Uani 1 1 d . . . . .
O3 O 1.1130(3) 0.5562(2) 0.02767(12) 0.0683(7) Uani 1 1 d . . . . .
C24 C 0.3582(3) 0.2737(2) 0.11115(11) 0.0332(6) Uani 1 1 d . . . . .
H24 H 0.3194 0.3637 0.1123 0.040 Uiso 1 1 calc R . . . .
C5 C 1.1606(3) 0.8741(2) 0.08793(13) 0.0370(6) Uani 1 1 d . . . . .
H5A H 1.2040 0.9249 0.0553 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6531(3) 0.3452(2) 0.08262(12) 0.0348(6) Uani 1 1 d . . . . .
H22 H 0.6987 0.3794 0.0462 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4953(3) 0.2650(2) 0.06500(11) 0.0304(5) Uani 1 1 d . . . . .
C1 C 1.0375(3) 0.7725(2) 0.06087(11) 0.0319(5) Uani 1 1 d . . . . .
C19 C 0.5655(3) 0.1279(3) 0.06202(13) 0.0393(6) Uani 1 1 d . . . . .
C6 C 0.8841(3) 0.7488(2) 0.09840(12) 0.0352(6) Uani 1 1 d . . . . .
H6A H 0.8202 0.8297 0.0992 0.042 Uiso 1 1 calc R . . . .
C25 C 0.4119(3) 0.2330(3) 0.17457(11) 0.0400(6) Uani 1 1 d . . . . .
H25A H 0.5223 0.2681 0.1850 0.048 Uiso 1 1 calc R . . . .
H25B H 0.4202 0.1393 0.1761 0.048 Uiso 1 1 calc R . . . .
C2 C 1.1460(4) 0.6500(3) 0.05870(13) 0.0429(7) Uani 1 1 d . . . . .
C7 C 0.9193(3) 0.7046(3) 0.16266(12) 0.0401(6) Uani 1 1 d . . . . .
H7A H 0.9468 0.6130 0.1631 0.048 Uiso 1 1 calc R . . . .
H7B H 1.0151 0.7515 0.1802 0.048 Uiso 1 1 calc R . . . .
C20 C 0.7236(4) 0.1252(3) 0.09686(14) 0.0506(8) Uani 1 1 d . . . . .
H20 H 0.7825 0.0509 0.1087 0.061 Uiso 1 1 calc R . . . .
C9 C 0.7768(4) 0.6585(3) 0.25924(13) 0.0492(7) Uani 1 1 d . . . . .
H9A H 0.8863 0.6727 0.2791 0.059 Uiso 1 1 calc R . . . .
H9B H 0.7644 0.5661 0.2522 0.059 Uiso 1 1 calc R . . . .
C21 C 0.7715(4) 0.2470(3) 0.10930(14) 0.0479(7) Uani 1 1 d . . . . .
H21 H 0.8686 0.2680 0.1322 0.057 Uiso 1 1 calc R . . . .
C3 C 1.2942(4) 0.6712(3) 0.09802(15) 0.0534(8) Uani 1 1 d . . . . .
H3 H 1.3732 0.6082 0.1092 0.064 Uiso 1 1 calc R . . . .
C8 C 0.7693(4) 0.7273(3) 0.19986(13) 0.0482(7) Uani 1 1 d . . . . .
H8A H 0.7591 0.8196 0.2069 0.058 Uiso 1 1 calc R . . . .
H8B H 0.6690 0.6996 0.1769 0.058 Uiso 1 1 calc R . . . .
C4 C 1.3000(3) 0.7933(3) 0.11556(15) 0.0503(7) Uani 1 1 d . . . . .
H4A H 1.3827 0.8260 0.1424 0.060 Uiso 1 1 calc R . . . .
C10 C 0.6435(4) 0.7022(3) 0.30055(14) 0.0564(8) Uani 1 1 d . . . . .
H10A H 0.6519 0.7954 0.3056 0.068 Uiso 1 1 calc R . . . .
H10B H 0.5341 0.6836 0.2814 0.068 Uiso 1 1 calc R . . . .
C26 C 0.2923(4) 0.2777(3) 0.22058(14) 0.0514(8) Uani 1 1 d . . . . .
H26A H 0.1781 0.2674 0.2041 0.062 Uiso 1 1 calc R . . . .
H26B H 0.3065 0.2229 0.2557 0.062 Uiso 1 1 calc R . . . .
C34 C -0.1138(5) 0.4426(4) 0.59802(15) 0.0614(9) Uani 1 1 d . . . . .
H34A H -0.0942 0.5349 0.6023 0.074 Uiso 1 1 calc R . . . .
H34B H -0.2268 0.4310 0.5805 0.074 Uiso 1 1 calc R . . . .
C31 C 0.1181(4) 0.3945(4) 0.45094(15) 0.0628(9) Uani 1 1 d . . . . .
H31A H 0.2315 0.4068 0.4678 0.075 Uiso 1 1 calc R . . . .
H31B H 0.0990 0.3020 0.4468 0.075 Uiso 1 1 calc R . . . .
C30 C 0.1027(5) 0.4558(4) 0.38994(15) 0.0636(9) Uani 1 1 d . . . . .
H30A H 0.1220 0.5482 0.3943 0.076 Uiso 1 1 calc R . . . .
H30B H -0.0112 0.4441 0.3734 0.076 Uiso 1 1 calc R . . . .
C14 C 0.4233(4) 0.6953(4) 0.50812(15) 0.0610(9) Uani 1 1 d . . . . .
H14A H 0.4453 0.7875 0.5114 0.073 Uiso 1 1 calc R . . . .
H14B H 0.3101 0.6848 0.4908 0.073 Uiso 1 1 calc R . . . .
C32 C -0.0034(5) 0.4491(4) 0.49409(15) 0.0621(9) Uani 1 1 d . . . . .
H32A H 0.0166 0.5414 0.4983 0.075 Uiso 1 1 calc R . . . .
H32B H -0.1166 0.4378 0.4768 0.075 Uiso 1 1 calc R . . . .
C12 C 0.5318(4) 0.6944(4) 0.40393(15) 0.0611(9) Uani 1 1 d . . . . .
H12A H 0.5495 0.7872 0.4073 0.073 Uiso 1 1 calc R . . . .
H12B H 0.4191 0.6809 0.3866 0.073 Uiso 1 1 calc R . . . .
C11 C 0.6545(4) 0.6401(4) 0.36131(15) 0.0583(8) Uani 1 1 d . . . . .
H11A H 0.7674 0.6512 0.3789 0.070 Uiso 1 1 calc R . . . .
H11B H 0.6345 0.5479 0.3567 0.070 Uiso 1 1 calc R . . . .
C29 C 0.2219(5) 0.4027(4) 0.34566(15) 0.0625(9) Uani 1 1 d . . . . .
H29A H 0.3362 0.4158 0.3615 0.075 Uiso 1 1 calc R . . . .
H29B H 0.2038 0.3102 0.3413 0.075 Uiso 1 1 calc R . . . .
C28 C 0.2003(5) 0.4658(4) 0.28474(16) 0.0740(11) Uani 1 1 d . . . . .
H28A H 0.2159 0.5585 0.2895 0.089 Uiso 1 1 calc R . . . .
H28B H 0.0862 0.4516 0.2690 0.089 Uiso 1 1 calc R . . . .
C33 C 0.0083(5) 0.3883(4) 0.55529(15) 0.0620(9) Uani 1 1 d . . . . .
H33A H 0.1212 0.4000 0.5727 0.074 Uiso 1 1 calc R . . . .
H33B H -0.0111 0.2959 0.5511 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3103(5) 0.6959(4) 0.61166(15) 0.0662(9) Uani 1 1 d . . . . .
H16A H 0.3348 0.7875 0.6164 0.079 Uiso 1 1 calc R . . . .
H16B H 0.1981 0.6883 0.5930 0.079 Uiso 1 1 calc R . . . .
C15 C 0.4325(5) 0.6379(4) 0.57002(15) 0.0639(9) Uani 1 1 d . . . . .
H15A H 0.5453 0.6494 0.5876 0.077 Uiso 1 1 calc R . . . .
H15B H 0.4117 0.5455 0.5668 0.077 Uiso 1 1 calc R . . . .
C35 C -0.1025(5) 0.3816(4) 0.65909(16) 0.0689(10) Uani 1 1 d . . . . .
H35A H -0.1221 0.2893 0.6547 0.083 Uiso 1 1 calc R . . . .
H35B H 0.0105 0.3931 0.6765 0.083 Uiso 1 1 calc R . . . .
C13 C 0.5436(5) 0.6370(4) 0.46591(15) 0.0620(9) Uani 1 1 d . . . . .
H13A H 0.6570 0.6484 0.4830 0.074 Uiso 1 1 calc R . . . .
H13B H 0.5225 0.5446 0.4628 0.074 Uiso 1 1 calc R . . . .
C27 C 0.3194(5) 0.4171(3) 0.23907(16) 0.0697(11) Uani 1 1 d . . . . .
H27A H 0.3068 0.4714 0.2037 0.084 Uiso 1 1 calc R . . . .
H27B H 0.4335 0.4268 0.2557 0.084 Uiso 1 1 calc R . . . .
C17 C 0.3128(5) 0.6347(5) 0.67260(16) 0.0811(12) Uani 1 1 d . . . . .
H17A H 0.4249 0.6425 0.6913 0.097 Uiso 1 1 calc R . . . .
H17B H 0.2884 0.5431 0.6679 0.097 Uiso 1 1 calc R . . . .
C36 C -0.2232(6) 0.4350(5) 0.70171(18) 0.0921(14) Uani 1 1 d . . . . .
H36A H -0.2010 0.5255 0.7082 0.138 Uiso 1 1 calc GR . . . .
H36B H -0.2099 0.3895 0.7391 0.138 Uiso 1 1 calc GR . . . .
H36C H -0.3358 0.4242 0.6851 0.138 Uiso 1 1 calc GR . . . .
C18 C 0.1901(6) 0.6928(6) 0.71391(18) 0.1039(16) Uani 1 1 d . . . . .
H18A H 0.2196 0.7815 0.7221 0.156 Uiso 1 1 calc GR . . . .
H18B H 0.1938 0.6448 0.7507 0.156 Uiso 1 1 calc GR . . . .
H18C H 0.0791 0.6889 0.6952 0.156 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O8 H8 0.8200 . ?
O8 C24 1.427(3) . ?
O1 H1 0.8200 . ?
O1 C5 1.411(3) . ?
O5 H5 0.8200 . ?
O5 C22 1.418(3) . ?
O4 H4 0.8200 . ?
O4 C6 1.426(3) . ?
O6 H6 0.8200 . ?
O6 C23 1.419(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.426(3) . ?
O7 C19 1.221(3) . ?
O3 C2 1.211(3) . ?
C24 H24 0.9800 . ?
C24 C23 1.555(3) . ?
C24 C25 1.519(4) . ?
C5 H5A 0.9800 . ?
C5 C1 1.538(3) . ?
C5 C4 1.496(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.540(3) . ?
C22 C21 1.488(4) . ?
C23 C19 1.526(3) . ?
C1 C6 1.549(4) . ?
C1 C2 1.536(4) . ?
C19 C20 1.446(4) . ?
C6 H6A 0.9800 . ?
C6 C7 1.521(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.520(4) . ?
C2 C3 1.450(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.520(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.338(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.506(4) . ?
C9 C10 1.522(4) . ?
C21 H21 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.321(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4A 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.503(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.516(5) . ?
C34 C35 1.504(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.505(5) . ?
C31 C32 1.520(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.519(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.506(5) . ?
C14 C13 1.514(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.506(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.518(4) . ?
C12 C13 1.508(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.513(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.525(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.515(5) . ?
C16 C17 1.504(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.503(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
C24 O8 H8 109.5 . . ?
C5 O1 H1 109.5 . . ?
C22 O5 H5 109.5 . . ?
C6 O4 H4 109.5 . . ?
C23 O6 H6 109.5 . . ?
C1 O2 H2 109.5 . . ?
O8 C24 H24 108.0 . . ?
O8 C24 C23 109.74(19) . . ?
O8 C24 C25 106.9(2) . . ?
C23 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C23 115.9(2) . . ?
O1 C5 H5A 108.5 . . ?
O1 C5 C1 114.2(2) . . ?
O1 C5 C4 113.6(2) . . ?
C1 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 C1 103.1(2) . . ?
O5 C22 H22 108.7 . . ?
O5 C22 C23 113.8(2) . . ?
O5 C22 C21 113.5(2) . . ?
C23 C22 H22 108.7 . . ?
C21 C22 H22 108.7 . . ?
C21 C22 C23 103.3(2) . . ?
O6 C23 C24 107.82(19) . . ?
O6 C23 C22 113.9(2) . . ?
O6 C23 C19 108.3(2) . . ?
C22 C23 C24 113.5(2) . . ?
C19 C23 C24 111.0(2) . . ?
C19 C23 C22 102.2(2) . . ?
O2 C1 C5 112.2(2) . . ?
O2 C1 C6 109.0(2) . . ?
O2 C1 C2 107.8(2) . . ?
C5 C1 C6 113.8(2) . . ?
C2 C1 C5 102.9(2) . . ?
C2 C1 C6 110.8(2) . . ?
O7 C19 C23 124.0(3) . . ?
O7 C19 C20 128.2(3) . . ?
C20 C19 C23 107.8(2) . . ?
O4 C6 C1 109.6(2) . . ?
O4 C6 H6A 107.8 . . ?
O4 C6 C7 106.5(2) . . ?
C1 C6 H6A 107.8 . . ?
C7 C6 C1 117.0(2) . . ?
C7 C6 H6A 107.8 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.4(2) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
O3 C2 C1 124.9(3) . . ?
O3 C2 C3 127.7(3) . . ?
C3 C2 C1 107.4(2) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.5(2) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C19 C20 H20 125.5 . . ?
C21 C20 C19 109.0(3) . . ?
C21 C20 H20 125.5 . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 114.0(3) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C22 C21 H21 123.6 . . ?
C20 C21 C22 112.9(3) . . ?
C20 C21 H21 123.6 . . ?
C2 C3 H3 125.1 . . ?
C4 C3 C2 109.7(3) . . ?
C4 C3 H3 125.1 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 C7 114.9(3) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C5 C4 H4A 123.3 . . ?
C3 C4 C5 113.3(3) . . ?
C3 C4 H4A 123.3 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 114.8(3) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.0(3) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C35 C34 C33 114.5(3) . . ?
H31A C31 H31B 107.7 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C30 C31 C32 113.7(3) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C31 C30 C29 114.9(3) . . ?
H30A C30 H30B 107.5 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C15 C14 C13 114.9(3) . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.7(3) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C13 C12 C11 115.3(3) . . ?
C10 C11 C12 114.1(3) . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C28 C29 C30 113.1(3) . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C29 C28 C27 115.0(3) . . ?
H28A C28 H28B 107.5 . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 C34 114.5(3) . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
H16A C16 H16B 107.5 . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C17 C16 C15 114.9(3) . . ?
C14 C15 C16 114.5(3) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 114.8(3) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 C14 114.4(3) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C26 C27 C28 114.4(3) . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C16 C17 C18 114.6(4) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
