# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_190524sunjs1_0m
_audit_block_doi                 10.5517/ccdc.csd.cc25ng0b
_database_code_depnum_ccdc_archive 'CCDC 2015651'
loop_
_audit_author_name
_audit_author_address
'zeng zhiyong'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2020-07-11 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H58 O3'
_chemical_formula_sum            'C44 H58 O3'
_chemical_formula_weight         634.90
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   6.612(3)
_cell_length_b                   22.437(10)
_cell_length_c                   24.614(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3652(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4600
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.063
_cell_measurement_theta_min      2.457
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1158 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.7221. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         1.228
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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         0.753
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4120
_reflns_number_total             6909
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(2)
 0(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C25(H25), C11(H11), C15(H15), C44(H44), C39(H39), C38(H38), C35(H35)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C7(H7A,H7B), C26(H26A,H26B), C30(H30A,H30B), C34(H34A,H34B),
 C8(H8A,H8B), C13(H13A,H13B), C43(H43A,H43B), C12(H12A,H12B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C3(H3), C5(H5), C1(H1), C4(H4), C2(H2), C19(H19), C22(H22),
 C20(H20), C23(H23), C21(H21)
3.d X=CH2 refined with riding coordinates:
 C37(H37A,H37B)
3.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C10(H10A,H10B,
 H10C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8863(4) 0.60319(14) 0.76601(11) 0.0373(8) Uani 1 1 d . . . . .
O2 O 0.4554(5) 0.47887(15) 0.41666(11) 0.0454(9) Uani 1 1 d . . . . .
O3 O 0.6377(5) 0.61212(14) 0.31526(11) 0.0455(9) Uani 1 1 d . . . . .
C25 C 0.5890(6) 0.64271(19) 0.54758(14) 0.0265(10) Uani 1 1 d . . . . .
H25 H 0.723978 0.662231 0.543153 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6266(6) 0.59048(19) 0.58770(15) 0.0268(10) Uani 1 1 d . . . . .
C6 C 0.2675(7) 0.3919(2) 0.43680(16) 0.0327(11) Uani 1 1 d . . . . .
C28 C 0.5792(6) 0.66156(19) 0.66822(15) 0.0271(10) Uani 1 1 d . . . . .
C32 C 0.7291(6) 0.6169(2) 0.64264(15) 0.0284(11) Uani 1 1 d . . . . .
C16 C 0.6990(7) 0.5267(2) 0.50289(15) 0.0348(11) Uani 1 1 d . . . . .
H16A H 0.797595 0.498303 0.487133 0.042 Uiso 1 1 calc R . . . .
H16B H 0.566963 0.506118 0.505852 0.042 Uiso 1 1 calc R . . . .
C27 C 0.4642(6) 0.6939(2) 0.63473(16) 0.0331(11) Uani 1 1 d . . . . .
H27 H 0.378239 0.722377 0.651527 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5204(6) 0.6262(2) 0.48781(16) 0.0281(10) Uani 1 1 d . . . . .
C11 C 0.6697(7) 0.6259(2) 0.37190(15) 0.0361(12) Uani 1 1 d . . . . .
H11 H 0.807393 0.643865 0.375856 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6780(6) 0.58103(19) 0.46534(15) 0.0290(11) Uani 1 1 d . . . . .
H15 H 0.810057 0.602278 0.469447 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6666(6) 0.5666(2) 0.40278(16) 0.0313(11) Uani 1 1 d . . . . .
C7 C 0.3191(6) 0.4369(2) 0.39421(17) 0.0351(11) Uani 1 1 d . . . . .
H7A H 0.381944 0.416945 0.362571 0.042 Uiso 1 1 calc R . . . .
H7B H 0.194868 0.457407 0.381744 0.042 Uiso 1 1 calc R . . . .
C26 C 0.4536(7) 0.6908(2) 0.57363(15) 0.0348(11) Uani 1 1 d . . . . .
H26A H 0.492447 0.730138 0.558669 0.042 Uiso 1 1 calc R . . . .
H26B H 0.311622 0.683166 0.562892 0.042 Uiso 1 1 calc R . . . .
C30 C 0.7704(7) 0.5458(2) 0.55970(15) 0.0339(11) Uani 1 1 d . . . . .
H30A H 0.906092 0.564142 0.556564 0.041 Uiso 1 1 calc R . . . .
H30B H 0.783297 0.509963 0.582882 0.041 Uiso 1 1 calc R . . . .
C33 C 0.9225(6) 0.6523(2) 0.62968(16) 0.0358(11) Uani 1 1 d . . . . .
H33A H 1.006438 0.629445 0.604315 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.998192 0.659379 0.663288 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.885995 0.690544 0.613170 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.5514(7) 0.5707(2) 0.75378(16) 0.0354(12) Uani 1 1 d . . . . .
C44 C 0.5717(7) 0.6817(2) 0.72815(16) 0.0348(11) Uani 1 1 d . . . . .
H44 H 0.448764 0.707332 0.731588 0.042 Uiso 1 1 calc R . . . .
C39 C 0.7570(6) 0.6369(2) 0.80209(16) 0.0355(11) Uani 1 1 d . . . . .
H39 H 0.753215 0.619478 0.839480 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3013(6) 0.6017(2) 0.48509(16) 0.0364(12) Uani 1 1 d . . . . .
H24A H 0.303902 0.558181 0.488009 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.239668 0.613226 0.450435 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.221954 0.618349 0.515110 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.7981(7) 0.5605(2) 0.67657(15) 0.0369(12) Uani 1 1 d . . . . .
H34A H 0.727782 0.525472 0.661006 0.044 Uiso 1 1 calc R . . . .
H34B H 0.944354 0.554738 0.669661 0.044 Uiso 1 1 calc R . . . .
C8 C 0.4828(7) 0.5304(2) 0.38328(17) 0.0390(12) Uani 1 1 d . . . . .
H8A H 0.359905 0.555545 0.384831 0.047 Uiso 1 1 calc R . . . .
H8B H 0.503517 0.517944 0.345095 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5338(7) 0.6833(2) 0.45296(15) 0.0359(11) Uani 1 1 d . . . . .
H13A H 0.424922 0.711038 0.464138 0.043 Uiso 1 1 calc R . . . .
H13B H 0.664878 0.703186 0.460111 0.043 Uiso 1 1 calc R . . . .
C38 C 0.5529(7) 0.6329(2) 0.77387(16) 0.0349(11) Uani 1 1 d . . . . .
H38 H 0.438070 0.641193 0.799234 0.042 Uiso 1 1 calc R . . . .
C43 C 0.7533(8) 0.7214(2) 0.74500(15) 0.0418(12) Uani 1 1 d . . . . .
H43A H 0.866561 0.716249 0.719100 0.050 Uiso 1 1 calc R . . . .
H43B H 0.713071 0.763900 0.745097 0.050 Uiso 1 1 calc R . . . .
C40 C 0.8187(7) 0.7019(2) 0.80254(16) 0.0380(12) Uani 1 1 d . . . . .
C31 C 0.4309(6) 0.5575(2) 0.60339(16) 0.0365(11) Uani 1 1 d . . . . .
H31A H 0.330227 0.586366 0.616114 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.459901 0.528858 0.632418 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.377947 0.536297 0.571617 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.7677(7) 0.5582(2) 0.73802(15) 0.0351(11) Uani 1 1 d . . . . .
H35 H 0.807124 0.517846 0.751675 0.042 Uiso 1 1 calc R . . . .
C3 C 0.1663(9) 0.3072(3) 0.51570(19) 0.0542(15) Uani 1 1 d . . . . .
H3 H 0.131648 0.278629 0.542596 0.065 Uiso 1 1 calc R . . . .
C5 C 0.0718(7) 0.3713(2) 0.44253(18) 0.0464(13) Uani 1 1 d . . . . .
H5 H -0.031003 0.386330 0.419317 0.056 Uiso 1 1 calc R . . . .
C10 C 0.8564(7) 0.5306(2) 0.38661(18) 0.0434(13) Uani 1 1 d . . . . .
H10A H 0.876495 0.533277 0.347238 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.838191 0.488782 0.397000 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.974867 0.546933 0.405325 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.5149(8) 0.6711(2) 0.39139(16) 0.0423(13) Uani 1 1 d . . . . .
H12A H 0.377292 0.656107 0.383409 0.051 Uiso 1 1 calc R . . . .
H12B H 0.533668 0.708923 0.371240 0.051 Uiso 1 1 calc R . . . .
C37 C 0.3998(8) 0.5328(2) 0.75073(17) 0.0481(14) Uani 1 1 d . . . . .
H37A H 0.268755 0.544409 0.762489 0.058 Uiso 1 1 calc R . . . .
H37B H 0.421451 0.493832 0.736782 0.058 Uiso 1 1 calc R . . . .
C1 C 0.4127(8) 0.3695(2) 0.47201(19) 0.0520(14) Uani 1 1 d . . . . .
H1 H 0.548318 0.383225 0.469650 0.062 Uiso 1 1 calc R . . . .
C42 C 0.6961(8) 0.7355(2) 0.84648(17) 0.0537(15) Uani 1 1 d . . . . .
H42A H 0.551683 0.733495 0.837686 0.081 Uiso 1 1 calc GR . . . .
H42B H 0.739076 0.777312 0.847577 0.081 Uiso 1 1 calc GR . . . .
H42C H 0.719802 0.717068 0.881997 0.081 Uiso 1 1 calc GR . . . .
C4 C 0.0225(8) 0.3291(2) 0.48150(19) 0.0538(15) Uani 1 1 d . . . . .
H4 H -0.112887 0.315299 0.484344 0.065 Uiso 1 1 calc R . . . .
C41 C 1.0435(7) 0.7113(3) 0.81315(19) 0.0546(15) Uani 1 1 d . . . . .
H41A H 1.076825 0.697390 0.849825 0.082 Uiso 1 1 calc GR . . . .
H41B H 1.075818 0.753766 0.809997 0.082 Uiso 1 1 calc GR . . . .
H41C H 1.122438 0.688712 0.786464 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.6765(9) 0.6288(2) 0.22095(19) 0.0547(15) Uani 1 1 d . . . . .
C17 C 0.7378(9) 0.6479(3) 0.27731(18) 0.0626(16) Uani 1 1 d . . . . .
H17A H 0.885925 0.643758 0.281747 0.075 Uiso 1 1 calc R . . . .
H17B H 0.701508 0.690250 0.283086 0.075 Uiso 1 1 calc R . . . .
C2 C 0.3605(9) 0.3269(2) 0.5109(2) 0.0581(16) Uani 1 1 d . . . . .
H2 H 0.461721 0.311334 0.534349 0.070 Uiso 1 1 calc R . . . .
C19 C 0.4842(11) 0.6078(3) 0.2103(2) 0.0723(19) Uani 1 1 d . . . . .
H19 H 0.390659 0.603616 0.239331 0.087 Uiso 1 1 calc R . . . .
C22 C 0.7498(18) 0.6163(4) 0.1248(3) 0.108(3) Uani 1 1 d . . . . .
H22 H 0.841941 0.619030 0.095259 0.129 Uiso 1 1 calc R . . . .
C20 C 0.4247(14) 0.5926(3) 0.1580(3) 0.096(3) Uani 1 1 d . . . . .
H20 H 0.291291 0.578698 0.151282 0.115 Uiso 1 1 calc R . . . .
C23 C 0.8124(12) 0.6319(3) 0.1789(2) 0.086(2) Uani 1 1 d . . . . .
H23 H 0.947497 0.644309 0.185490 0.103 Uiso 1 1 calc R . . . .
C21 C 0.5580(19) 0.5978(4) 0.1166(3) 0.111(4) Uani 1 1 d . . . . .
H21 H 0.515483 0.588186 0.080790 0.133 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C39 1.446(5) . ?
O1 C35 1.453(5) . ?
O2 C7 1.415(5) . ?
O2 C8 1.430(5) . ?
O3 C11 1.444(5) . ?
O3 C17 1.398(5) . ?
C25 H25 1.0000 . ?
C25 C29 1.552(6) . ?
C25 C14 1.584(5) . ?
C25 C26 1.542(6) . ?
C29 C32 1.625(5) . ?
C29 C30 1.544(5) . ?
C29 C31 1.540(6) . ?
C6 C7 1.495(6) . ?
C6 C5 1.382(6) . ?
C6 C1 1.387(6) . ?
C28 C32 1.543(6) . ?
C28 C27 1.336(5) . ?
C28 C44 1.543(5) . ?
C32 C33 1.538(6) . ?
C32 C34 1.584(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.537(6) . ?
C16 C30 1.537(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.507(5) . ?
C14 C15 1.555(6) . ?
C14 C24 1.550(6) . ?
C14 C13 1.546(6) . ?
C11 H11 1.0000 . ?
C11 C9 1.534(6) . ?
C11 C12 1.519(6) . ?
C15 H15 1.0000 . ?
C15 C9 1.576(5) . ?
C9 C8 1.538(6) . ?
C9 C10 1.544(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 C38 1.482(6) . ?
C36 C35 1.508(6) . ?
C36 C37 1.316(6) . ?
C44 H44 1.0000 . ?
C44 C38 1.574(6) . ?
C44 C43 1.552(6) . ?
C39 H39 1.0000 . ?
C39 C38 1.520(6) . ?
C39 C40 1.515(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.527(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.545(6) . ?
C38 H38 1.0000 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C40 1.544(5) . ?
C40 C42 1.548(6) . ?
C40 C41 1.524(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35 H35 1.0000 . ?
C3 H3 0.9500 . ?
C3 C4 1.361(7) . ?
C3 C2 1.362(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.397(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C4 H4 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C18 C17 1.508(7) . ?
C18 C19 1.381(8) . ?
C18 C23 1.373(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C2 H2 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.389(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.437(10) . ?
C22 C21 1.350(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.351(11) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 O1 C35 109.6(3) . . ?
C7 O2 C8 113.2(3) . . ?
C17 O3 C11 116.9(4) . . ?
C29 C25 H25 104.9 . . ?
C29 C25 C14 117.4(3) . . ?
C14 C25 H25 104.9 . . ?
C26 C25 H25 104.9 . . ?
C26 C25 C29 110.9(3) . . ?
C26 C25 C14 112.6(3) . . ?
C25 C29 C32 108.7(3) . . ?
C30 C29 C25 107.7(3) . . ?
C30 C29 C32 110.6(3) . . ?
C31 C29 C25 112.8(3) . . ?
C31 C29 C32 108.5(3) . . ?
C31 C29 C30 108.5(3) . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 C1 117.6(4) . . ?
C1 C6 C7 121.7(4) . . ?
C27 C28 C32 117.8(4) . . ?
C27 C28 C44 114.4(4) . . ?
C44 C28 C32 126.9(3) . . ?
C28 C32 C29 108.0(3) . . ?
C28 C32 C34 119.3(3) . . ?
C33 C32 C29 111.2(3) . . ?
C33 C32 C28 106.5(3) . . ?
C33 C32 C34 106.4(3) . . ?
C34 C32 C29 105.5(3) . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C30 110.7(4) . . ?
C30 C16 H16A 109.5 . . ?
C30 C16 H16B 109.5 . . ?
C28 C27 H27 115.9 . . ?
C28 C27 C26 128.1(4) . . ?
C26 C27 H27 115.9 . . ?
C15 C14 C25 106.9(3) . . ?
C24 C14 C25 113.0(3) . . ?
C24 C14 C15 112.4(3) . . ?
C13 C14 C25 107.7(3) . . ?
C13 C14 C15 107.7(3) . . ?
C13 C14 C24 108.9(4) . . ?
O3 C11 H11 108.3 . . ?
O3 C11 C9 106.9(3) . . ?
O3 C11 C12 110.4(4) . . ?
C9 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C12 C11 C9 114.5(4) . . ?
C16 C15 C14 111.3(3) . . ?
C16 C15 H15 103.8 . . ?
C16 C15 C9 115.4(3) . . ?
C14 C15 H15 103.8 . . ?
C14 C15 C9 116.7(3) . . ?
C9 C15 H15 103.8 . . ?
C11 C9 C15 107.7(3) . . ?
C11 C9 C8 108.3(4) . . ?
C11 C9 C10 108.4(4) . . ?
C8 C9 C15 116.8(3) . . ?
C8 C9 C10 106.6(3) . . ?
C10 C9 C15 108.7(3) . . ?
O2 C7 C6 108.7(3) . . ?
O2 C7 H7A 110.0 . . ?
O2 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C27 C26 C25 114.8(3) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C16 C30 C29 113.5(3) . . ?
C16 C30 H30A 108.9 . . ?
C16 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C36 C35 104.7(4) . . ?
C37 C36 C38 129.3(5) . . ?
C37 C36 C35 126.0(5) . . ?
C28 C44 H44 106.0 . . ?
C28 C44 C38 118.9(4) . . ?
C28 C44 C43 113.5(3) . . ?
C38 C44 H44 106.0 . . ?
C43 C44 H44 106.0 . . ?
C43 C44 C38 105.6(3) . . ?
O1 C39 H39 112.1 . . ?
O1 C39 C38 102.4(3) . . ?
O1 C39 C40 110.4(4) . . ?
C38 C39 H39 112.1 . . ?
C40 C39 H39 112.1 . . ?
C40 C39 C38 107.4(4) . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C34 H34A 107.1 . . ?
C32 C34 H34B 107.1 . . ?
H34A C34 H34B 106.8 . . ?
C35 C34 C32 120.7(4) . . ?
C35 C34 H34A 107.1 . . ?
C35 C34 H34B 107.1 . . ?
O2 C8 C9 110.3(4) . . ?
O2 C8 H8A 109.6 . . ?
O2 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C12 C13 C14 113.1(4) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C36 C38 C44 114.6(3) . . ?
C36 C38 C39 102.3(4) . . ?
C36 C38 H38 112.2 . . ?
C44 C38 H38 112.2 . . ?
C39 C38 C44 102.5(4) . . ?
C39 C38 H38 112.2 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C40 C43 C44 107.4(4) . . ?
C40 C43 H43A 110.2 . . ?
C40 C43 H43B 110.2 . . ?
C39 C40 C43 101.0(3) . . ?
C39 C40 C42 109.5(4) . . ?
C39 C40 C41 113.4(4) . . ?
C43 C40 C42 110.9(4) . . ?
C41 C40 C43 113.0(4) . . ?
C41 C40 C42 108.9(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C35 C36 105.1(3) . . ?
O1 C35 C34 112.0(4) . . ?
O1 C35 H35 109.2 . . ?
C36 C35 C34 111.9(3) . . ?
C36 C35 H35 109.2 . . ?
C34 C35 H35 109.2 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 C13 111.9(4) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.4(5) . . ?
C2 C1 H1 119.8 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C18 C17 121.3(5) . . ?
C23 C18 C17 120.2(6) . . ?
C23 C18 C19 118.5(6) . . ?
O3 C17 C18 108.9(4) . . ?
O3 C17 H17A 109.9 . . ?
O3 C17 H17B 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.9(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(9) . . ?
C21 C20 H20 120.2 . . ?
C18 C23 C22 119.9(8) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C21 C20 121.8(8) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(2)
2 0(2)

