# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_M13662_0m
_database_code_depnum_ccdc_archive 'CCDC 2522467'
loop_
_audit_author_name
_audit_author_address
'Yan-Bo Wang'
;Henan University
China
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2026-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_PLAT420_M13662_0m           
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check
RESPONSE: Checked, no hydrogen bonding acceptor exist in the crystal
 strucuture.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        
4,4'-(1,2-diphenylethane-1,2-diyl)bis(2,6-di-tert-butylphenol)
_chemical_formula_moiety         'C42 H54 O2'
_chemical_formula_sum            'C42 H54 O2'
_chemical_formula_weight         590.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5638(10)
_cell_length_b                   12.2180(11)
_cell_length_c                   13.9601(14)
_cell_angle_alpha                79.360(3)
_cell_angle_beta                 79.696(3)
_cell_angle_gamma                89.653(3)
_cell_volume                     1741.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.385
_cell_measurement_theta_min      2.473
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6798.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         1.960
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture_Air'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4507
_reflns_number_total             8700
_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 (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     464
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+1.3510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H20C-H1
 2.2 with sigma of 0.01
 H1-H19A
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C29 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C36A \\sim C37A \\sim C38A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C8 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C1A
\\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A, C6A, C7A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C1, C2, C3, C4, C5, C6, C7}
{C35, C36A, C37A, C38A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C35, C36, C37, C38}
{C22A, C23A, C24A, C25A, C26A, C27A, C28A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C22, C23, C24, C25, C26, C27, C28}
5. Others
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(2)
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(3)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C1(H1A), C1A(H1AA), C22(H22), C22A(H22A)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3A(H3A), C4A(H4A),
 C5A(H5A), C6A(H6A), C7A(H7A), C30(H30), C34(H34), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F), C38A(H38D,
 H38E,H38F)
6.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.50651(17) 0.74259(17) 0.51249(15) 0.0431(5) Uani 1 1 d . . . . .
H1 H 0.446791 0.777270 0.541052 0.065 Uiso 1 1 calc DR U . . .
C8 C 0.8620(3) 0.8955(2) 0.4948(2) 0.0396(7) Uani 1 1 d . U . . .
C9 C 0.8387(3) 0.8377(2) 0.4239(2) 0.0379(6) Uani 1 1 d . . . . .
H9 H 0.906361 0.832325 0.370226 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7202(2) 0.7867(2) 0.4275(2) 0.0332(6) Uani 1 1 d . . . . .
C11 C 0.6233(2) 0.7951(2) 0.5091(2) 0.0337(6) Uani 1 1 d . . . . .
C12 C 0.6416(2) 0.8542(2) 0.5835(2) 0.0329(6) Uani 1 1 d . . . . .
C13 C 0.7636(3) 0.9040(2) 0.5733(2) 0.0364(6) Uani 1 1 d . . . . .
H13 H 0.779479 0.945069 0.621692 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6966(3) 0.7251(2) 0.3448(2) 0.0374(6) Uani 1 1 d . . . . .
C15 C 0.6627(3) 0.6014(2) 0.3874(2) 0.0490(8) Uani 1 1 d . . . . .
H15A H 0.733477 0.566973 0.417964 0.074 Uiso 1 1 calc R U . . .
H15B H 0.649252 0.563276 0.333990 0.074 Uiso 1 1 calc R U . . .
H15C H 0.583927 0.594980 0.437501 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8164(3) 0.7301(3) 0.2631(2) 0.0535(8) Uani 1 1 d . . . . .
H16A H 0.839722 0.808077 0.233383 0.080 Uiso 1 1 calc R U . . .
H16B H 0.797678 0.690533 0.212073 0.080 Uiso 1 1 calc R U . . .
H16C H 0.888067 0.695004 0.291919 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5886(3) 0.7793(3) 0.2940(2) 0.0452(7) Uani 1 1 d . . . . .
H17A H 0.509221 0.776651 0.343044 0.068 Uiso 1 1 calc R U . . .
H17B H 0.574529 0.738797 0.242195 0.068 Uiso 1 1 calc R U . . .
H17C H 0.613027 0.857017 0.264162 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5350(3) 0.8654(2) 0.6720(2) 0.0354(6) Uani 1 1 d . . . . .
C19 C 0.4916(3) 0.7506(2) 0.7356(2) 0.0440(7) Uani 1 1 d . . . . .
H19A H 0.463316 0.702665 0.693945 0.066 Uiso 1 1 calc DR U . . .
H19B H 0.420234 0.759520 0.788739 0.066 Uiso 1 1 calc R U . . .
H19C H 0.563746 0.716551 0.764467 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4201(3) 0.9295(2) 0.6365(2) 0.0423(7) Uani 1 1 d . . . . .
H20A H 0.446723 0.968476 0.567856 0.063 Uiso 1 1 calc R U . . .
H20B H 0.391613 0.983700 0.678952 0.063 Uiso 1 1 calc R U . . .
H20C H 0.349067 0.876745 0.640051 0.063 Uiso 1 1 calc DR U . . .
C21 C 0.5823(3) 0.9335(3) 0.7416(2) 0.0454(7) Uani 1 1 d . . . . .
H21A H 0.655327 0.896738 0.767191 0.068 Uiso 1 1 calc R U . . .
H21B H 0.512352 0.938668 0.796964 0.068 Uiso 1 1 calc R U . . .
H21C H 0.609264 1.008497 0.704963 0.068 Uiso 1 1 calc R U . . .
C1 C 0.9993(3) 0.9393(3) 0.4928(3) 0.0327(10) Uani 0.807(7) 1 d D U P A 1
H1A H 1.048393 0.938868 0.424663 0.039 Uiso 0.807(7) 1 calc R U P A 1
C2 C 1.0683(4) 0.8622(3) 0.5636(4) 0.0405(11) Uani 0.807(7) 1 d D U P A 1
C3 C 1.1466(4) 0.7841(4) 0.5225(4) 0.0478(11) Uani 0.807(7) 1 d D U P A 1
H3 H 1.162568 0.790056 0.452512 0.057 Uiso 0.807(7) 1 calc R U P A 1
C4 C 1.2004(5) 0.7009(4) 0.5772(3) 0.0499(11) Uani 0.807(7) 1 d D U P A 1
H4 H 1.251202 0.647948 0.546880 0.060 Uiso 0.807(7) 1 calc R U P A 1
C5 C 1.1805(4) 0.6942(4) 0.6770(3) 0.0418(10) Uani 0.807(7) 1 d D U P A 1
H5 H 1.217277 0.634746 0.716111 0.050 Uiso 0.807(7) 1 calc R U P A 1
C6 C 1.1097(5) 0.7695(4) 0.7233(4) 0.0508(11) Uani 0.807(7) 1 d D U P A 1
H6 H 1.099683 0.764260 0.792987 0.061 Uiso 0.807(7) 1 calc R U P A 1
C7 C 1.0512(4) 0.8564(4) 0.6644(4) 0.0502(12) Uani 0.807(7) 1 d D U P A 1
H7 H 1.000869 0.909797 0.694559 0.060 Uiso 0.807(7) 1 calc R U P A 1
C1A C 0.9664(16) 0.9988(12) 0.4610(12) 0.049(3) Uani 0.193(7) 1 d D U P A 2
H1AA H 1.032956 0.967852 0.413495 0.059 Uiso 0.193(7) 1 calc R U P A 2
C2A C 0.939(2) 1.1078(14) 0.3968(12) 0.057(4) Uani 0.193(7) 1 d D U P A 2
C3A C 0.875(2) 1.1888(15) 0.4404(14) 0.069(5) Uani 0.193(7) 1 d D U P A 2
H3A H 0.866280 1.181814 0.510205 0.083 Uiso 0.193(7) 1 calc R U P A 2
C4A C 0.824(3) 1.2780(18) 0.3900(18) 0.087(6) Uani 0.193(7) 1 d D U P A 2
H4A H 0.782459 1.333457 0.422976 0.104 Uiso 0.193(7) 1 calc R U P A 2
C5A C 0.834(3) 1.286(2) 0.2908(19) 0.087(6) Uani 0.193(7) 1 d D U P A 2
H5A H 0.799069 1.348615 0.254242 0.104 Uiso 0.193(7) 1 calc R U P A 2
C6A C 0.892(3) 1.2073(19) 0.2414(14) 0.087(6) Uani 0.193(7) 1 d D U P A 2
H6A H 0.890270 1.211065 0.173086 0.105 Uiso 0.193(7) 1 calc R U P A 2
C7A C 0.956(2) 1.1197(16) 0.2941(13) 0.082(5) Uani 0.193(7) 1 d D U P A 2
H7A H 1.008433 1.070385 0.260110 0.098 Uiso 0.193(7) 1 calc R U P A 2
O2 O 0.2616(2) 0.75566(17) 0.24507(18) 0.0558(6) Uani 1 1 d . . . . .
H2 H 0.298604 0.708931 0.281988 0.084 Uiso 1 1 calc R U . . .
C29 C 0.0599(3) 0.6070(3) 0.0719(2) 0.0404(7) Uani 1 1 d . U . . .
C30 C 0.0920(3) 0.5445(2) 0.1573(2) 0.0416(7) Uani 1 1 d . . . . .
H30 H 0.064054 0.468558 0.175970 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1637(2) 0.5883(2) 0.21698(19) 0.0333(6) Uani 1 1 d . . . . .
C32 C 0.1986(2) 0.7012(2) 0.1880(2) 0.0339(6) Uani 1 1 d . . . . .
C33 C 0.1698(3) 0.7672(2) 0.1014(2) 0.0378(6) Uani 1 1 d . . . . .
C34 C 0.1001(3) 0.7165(3) 0.0458(2) 0.0403(7) Uani 1 1 d . . . . .
H34 H 0.079265 0.759512 -0.013022 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1970(3) 0.5150(3) 0.3097(2) 0.0455(7) Uani 1 1 d D U . . .
C36 C 0.1789(7) 0.3900(4) 0.3005(6) 0.0510(18) Uani 0.675(14) 1 d D U P B 1
H36A H 0.207460 0.341140 0.356106 0.076 Uiso 0.675(14) 1 calc R U P B 1
H36B H 0.230053 0.377006 0.238002 0.076 Uiso 0.675(14) 1 calc R U P B 1
H36C H 0.087773 0.373886 0.301686 0.076 Uiso 0.675(14) 1 calc R U P B 1
C37 C 0.1005(5) 0.5319(7) 0.4009(4) 0.0533(18) Uani 0.675(14) 1 d D U P B 1
H37A H 0.013204 0.515174 0.391941 0.080 Uiso 0.675(14) 1 calc R U P B 1
H37B H 0.106473 0.609341 0.409625 0.080 Uiso 0.675(14) 1 calc R U P B 1
H37C H 0.119825 0.481966 0.459674 0.080 Uiso 0.675(14) 1 calc R U P B 1
C38 C 0.3354(5) 0.5276(7) 0.3262(7) 0.0376(17) Uani 0.675(14) 1 d D U P B 1
H38A H 0.359510 0.458724 0.366237 0.056 Uiso 0.675(14) 1 calc R U P B 1
H38B H 0.341373 0.589737 0.360743 0.056 Uiso 0.675(14) 1 calc R U P B 1
H38C H 0.393884 0.542370 0.261971 0.056 Uiso 0.675(14) 1 calc R U P B 1
C39 C 0.2123(3) 0.8914(3) 0.0699(3) 0.0533(9) Uani 1 1 d . . . . .
C40 C 0.3592(3) 0.9049(3) 0.0569(3) 0.0706(11) Uani 1 1 d . . . . .
H40A H 0.387212 0.871955 0.118915 0.106 Uiso 1 1 calc R U . . .
H40B H 0.383861 0.984290 0.039692 0.106 Uiso 1 1 calc R U . . .
H40C H 0.400390 0.867145 0.003778 0.106 Uiso 1 1 calc R U . . .
C41 C 0.1768(4) 0.9441(3) -0.0300(3) 0.0685(11) Uani 1 1 d . . . . .
H41A H 0.216197 0.902542 -0.080919 0.103 Uiso 1 1 calc R U . . .
H41B H 0.208621 1.021700 -0.048431 0.103 Uiso 1 1 calc R U . . .
H41C H 0.083071 0.941780 -0.024607 0.103 Uiso 1 1 calc R U . . .
C42 C 0.1456(3) 0.9575(3) 0.1472(3) 0.0637(10) Uani 1 1 d . . . . .
H42A H 0.052058 0.949596 0.153581 0.095 Uiso 1 1 calc R U . . .
H42B H 0.171674 1.036397 0.126002 0.095 Uiso 1 1 calc R U . . .
H42C H 0.170540 0.928867 0.211283 0.095 Uiso 1 1 calc R U . . .
C22 C -0.0131(3) 0.5622(3) 0.0002(3) 0.0321(9) Uani 0.824(8) 1 d D U P C 1
H22 H 0.021689 0.604043 -0.067935 0.038 Uiso 0.824(8) 1 calc R U P C 1
C23 C -0.1568(3) 0.5858(4) 0.0220(3) 0.0332(9) Uani 0.824(8) 1 d D U P C 1
C24 C -0.2474(4) 0.5098(4) 0.0811(5) 0.0442(11) Uani 0.824(8) 1 d D U P C 1
H24 H -0.219975 0.439590 0.111155 0.053 Uiso 0.824(8) 1 calc R U P C 1
C25 C -0.3774(4) 0.5330(4) 0.0979(4) 0.0526(14) Uani 0.824(8) 1 d D U P C 1
H25 H -0.437468 0.478591 0.138413 0.063 Uiso 0.824(8) 1 calc R U P C 1
C26 C -0.4198(4) 0.6344(4) 0.0562(4) 0.0480(13) Uani 0.824(8) 1 d D U P C 1
H26 H -0.508820 0.650374 0.066870 0.058 Uiso 0.824(8) 1 calc R U P C 1
C27 C -0.3305(4) 0.7121(4) -0.0012(4) 0.0487(12) Uani 0.824(8) 1 d D U P C 1
H27 H -0.357598 0.783673 -0.028107 0.058 Uiso 0.824(8) 1 calc R U P C 1
C28 C -0.2007(4) 0.6869(4) -0.0203(4) 0.0446(10) Uani 0.824(8) 1 d D U P C 1
H28 H -0.141241 0.740078 -0.063251 0.054 Uiso 0.824(8) 1 calc R U P C 1
C22A C -0.0344(13) 0.5105(15) 0.0507(15) 0.036(3) Uani 0.176(8) 1 d D U P C 2
H22A H -0.037410 0.441443 0.102375 0.043 Uiso 0.176(8) 1 calc R U P C 2
C23A C -0.1697(12) 0.5548(15) 0.0476(19) 0.038(2) Uani 0.176(8) 1 d D U P C 2
C24A C -0.2793(14) 0.4886(16) 0.084(2) 0.042(3) Uani 0.176(8) 1 d D U P C 2
H24A H -0.271498 0.414274 0.117198 0.050 Uiso 0.176(8) 1 calc R U P C 2
C25A C -0.4006(13) 0.5276(19) 0.074(2) 0.049(3) Uani 0.176(8) 1 d D U P C 2
H25A H -0.474492 0.480199 0.099554 0.059 Uiso 0.176(8) 1 calc R U P C 2
C26A C -0.4143(14) 0.635(2) 0.025(2) 0.049(3) Uani 0.176(8) 1 d D U P C 2
H26A H -0.497080 0.665649 0.024956 0.059 Uiso 0.176(8) 1 calc R U P C 2
C27A C -0.3045(18) 0.6967(18) -0.0222(19) 0.048(3) Uani 0.176(8) 1 d D U P C 2
H27A H -0.309728 0.761372 -0.070724 0.058 Uiso 0.176(8) 1 calc R U P C 2
C28A C -0.1852(15) 0.6628(15) 0.002(2) 0.044(3) Uani 0.176(8) 1 d D U P C 2
H28A H -0.114658 0.714734 -0.013329 0.053 Uiso 0.176(8) 1 calc R U P C 2
C36A C 0.1436(15) 0.3959(9) 0.3494(16) 0.085(5) Uani 0.325(14) 1 d D U P B 2
H36D H 0.049372 0.396425 0.363999 0.128 Uiso 0.325(14) 1 calc R U P B 2
H36E H 0.176036 0.365344 0.410128 0.128 Uiso 0.325(14) 1 calc R U P B 2
H36F H 0.171238 0.349620 0.299527 0.128 Uiso 0.325(14) 1 calc R U P B 2
C37A C 0.147(2) 0.5821(13) 0.3945(9) 0.099(5) Uani 0.325(14) 1 d D U P B 2
H37D H 0.056477 0.599972 0.393931 0.149 Uiso 0.325(14) 1 calc R U P B 2
H37E H 0.198419 0.651162 0.383611 0.149 Uiso 0.325(14) 1 calc R U P B 2
H37F H 0.154700 0.536766 0.458791 0.149 Uiso 0.325(14) 1 calc R U P B 2
C38A C 0.3452(7) 0.5115(16) 0.3014(15) 0.042(4) Uani 0.325(14) 1 d D U P B 2
H38D H 0.366535 0.459426 0.358193 0.064 Uiso 0.325(14) 1 calc R U P B 2
H38E H 0.379415 0.586047 0.300700 0.064 Uiso 0.325(14) 1 calc R U P B 2
H38F H 0.383380 0.486724 0.239926 0.064 Uiso 0.325(14) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C11 1.383(3) . ?
C8 C9 1.373(4) . ?
C8 C13 1.388(4) . ?
C8 C1 1.542(4) . ?
C8 C1A 1.625(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C11 1.408(4) . ?
C10 C14 1.545(4) . ?
C11 C12 1.409(4) . ?
C12 C13 1.402(3) . ?
C12 C18 1.542(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.538(4) . ?
C14 C16 1.537(4) . ?
C14 C17 1.533(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.539(4) . ?
C18 C20 1.547(4) . ?
C18 C21 1.536(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 C1 1.532(7) 2_776 ?
C1 H1A 1.0000 . ?
C1 C2 1.517(5) . ?
C2 C3 1.396(6) . ?
C2 C7 1.374(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.342(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.428(6) . ?
C7 H7 0.9500 . ?
C1A C1A 1.41(3) 2_776 ?
C1A H1AA 1.0000 . ?
C1A C2A 1.518(9) . ?
C2A C3A 1.371(10) . ?
C2A C7A 1.393(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.349(9) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.356(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.366(10) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.420(10) . ?
C7A H7A 0.9500 . ?
O2 H2 0.8400 . ?
O2 C32 1.382(3) . ?
C29 C30 1.388(4) . ?
C29 C34 1.369(4) . ?
C29 C22 1.542(4) . ?
C29 C22A 1.648(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(4) . ?
C31 C32 1.396(4) . ?
C31 C35 1.528(4) . ?
C32 C33 1.405(4) . ?
C33 C34 1.384(4) . ?
C33 C39 1.545(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.572(5) . ?
C35 C37 1.527(5) . ?
C35 C38 1.533(5) . ?
C35 C36A 1.531(8) . ?
C35 C37A 1.575(9) . ?
C35 C38A 1.550(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.537(4) . ?
C39 C41 1.534(5) . ?
C39 C42 1.535(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 C22 1.544(7) 2_565 ?
C22 H22 1.0000 . ?
C22 C23 1.530(4) . ?
C23 C24 1.380(5) . ?
C23 C28 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C22A C22A 1.54(4) 2_565 ?
C22A H22A 1.0000 . ?
C22A C23A 1.531(8) . ?
C23A C24A 1.379(9) . ?
C23A C28A 1.378(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.388(9) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.378(9) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.380(9) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.402(9) . ?
C28A H28A 0.9500 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
C11 O1 H1 109.5 . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C1 120.2(3) . . ?
C9 C8 C1A 117.9(6) . . ?
C13 C8 C1 120.5(3) . . ?
C13 C8 C1A 116.0(6) . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.7(3) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 116.8(2) . . ?
C9 C10 C14 121.1(2) . . ?
C11 C10 C14 122.1(2) . . ?
O1 C11 C10 116.2(2) . . ?
O1 C11 C12 121.0(2) . . ?
C10 C11 C12 122.8(2) . . ?
C11 C12 C18 123.0(2) . . ?
C13 C12 C11 116.5(2) . . ?
C13 C12 C18 120.5(2) . . ?
C8 C13 C12 122.2(3) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C10 110.4(2) . . ?
C16 C14 C10 111.9(2) . . ?
C16 C14 C15 107.3(2) . . ?
C17 C14 C10 110.6(2) . . ?
C17 C14 C15 110.1(2) . . ?
C17 C14 C16 106.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C20 110.9(2) . . ?
C19 C18 C12 111.0(2) . . ?
C19 C18 C20 111.4(2) . . ?
C21 C18 C12 111.7(2) . . ?
C21 C18 C19 106.1(2) . . ?
C21 C18 C20 105.4(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C1 H1A 106.3 . . ?
C1 C1 C8 112.1(3) 2_776 . ?
C1 C1 H1A 106.3 2_776 . ?
C2 C1 C8 111.9(3) . . ?
C2 C1 C1 113.2(4) . 2_776 ?
C2 C1 H1A 106.3 . . ?
C3 C2 C1 115.9(4) . . ?
C7 C2 C1 125.8(4) . . ?
C7 C2 C3 118.1(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(4) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(4) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 119.4(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C8 C1A H1AA 100.7 . . ?
C1A C1A C8 108.3(14) 2_776 . ?
C1A C1A H1AA 100.7 2_776 . ?
C1A C1A C2A 119.1(18) 2_776 . ?
C2A C1A C8 122.3(13) . . ?
C2A C1A H1AA 100.7 . . ?
C3A C2A C1A 119.4(9) . . ?
C3A C2A C7A 118.1(7) . . ?
C7A C2A C1A 121.3(9) . . ?
C2A C3A H3A 118.1 . . ?
C4A C3A C2A 123.9(9) . . ?
C4A C3A H3A 118.1 . . ?
C3A C4A H4A 121.1 . . ?
C3A C4A C5A 117.8(9) . . ?
C5A C4A H4A 121.1 . . ?
C4A C5A H5A 118.7 . . ?
C4A C5A C6A 122.5(8) . . ?
C6A C5A H5A 118.7 . . ?
C5A C6A H6A 120.6 . . ?
C5A C6A C7A 118.7(9) . . ?
C7A C6A H6A 120.6 . . ?
C2A C7A C6A 118.4(8) . . ?
C2A C7A H7A 120.8 . . ?
C6A C7A H7A 120.8 . . ?
C32 O2 H2 109.5 . . ?
C30 C29 C22 125.4(3) . . ?
C30 C29 C22A 95.9(7) . . ?
C34 C29 C30 118.2(3) . . ?
C34 C29 C22 116.4(3) . . ?
C34 C29 C22A 145.3(7) . . ?
C29 C30 H30 118.6 . . ?
C29 C30 C31 122.9(3) . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C35 120.4(3) . . ?
C32 C31 C30 116.2(2) . . ?
C32 C31 C35 123.3(2) . . ?
O2 C32 C31 121.4(2) . . ?
O2 C32 C33 115.8(2) . . ?
C31 C32 C33 122.8(2) . . ?
C32 C33 C39 121.7(2) . . ?
C34 C33 C32 117.1(3) . . ?
C34 C33 C39 121.3(3) . . ?
C29 C34 C33 122.8(3) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C31 C35 C36 107.8(3) . . ?
C31 C35 C38 115.8(4) . . ?
C31 C35 C36A 123.4(8) . . ?
C31 C35 C37A 103.7(6) . . ?
C31 C35 C38A 109.6(8) . . ?
C37 C35 C31 109.9(3) . . ?
C37 C35 C36 105.9(4) . . ?
C37 C35 C38 110.8(4) . . ?
C38 C35 C36 106.1(4) . . ?
C36A C35 C37A 105.5(7) . . ?
C36A C35 C38A 107.3(7) . . ?
C38A C35 C37A 106.1(7) . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C33 110.8(3) . . ?
C41 C39 C33 112.2(3) . . ?
C41 C39 C40 106.1(3) . . ?
C41 C39 C42 107.3(3) . . ?
C42 C39 C33 110.0(3) . . ?
C42 C39 C40 110.3(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C22 C22 111.2(3) . 2_565 ?
C29 C22 H22 107.0 . . ?
C22 C22 H22 107.0 2_565 . ?
C23 C22 C29 111.3(3) . . ?
C23 C22 C22 112.8(3) . 2_565 ?
C23 C22 H22 107.0 . . ?
C24 C23 C22 123.2(3) . . ?
C24 C23 C28 117.2(3) . . ?
C28 C23 C22 119.5(3) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.5(3) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 121.2(3) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C29 C22A H22A 110.7 . . ?
C22A C22A C29 102.1(16) 2_565 . ?
C22A C22A H22A 110.7 2_565 . ?
C23A C22A C29 110.2(10) . . ?
C23A C22A C22A 112.3(18) . 2_565 ?
C23A C22A H22A 110.7 . . ?
C24A C23A C22A 122.5(8) . . ?
C28A C23A C22A 120.0(8) . . ?
C28A C23A C24A 117.4(6) . . ?
C23A C24A H24A 119.1 . . ?
C23A C24A C25A 121.7(7) . . ?
C25A C24A H24A 119.1 . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A C24A 120.2(7) . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A H26A 120.9 . . ?
C25A C26A C27A 118.2(8) . . ?
C27A C26A H26A 120.9 . . ?
C26A C27A H27A 120.3 . . ?
C26A C27A C28A 119.3(8) . . ?
C28A C27A H27A 120.3 . . ?
C23A C28A C27A 120.4(8) . . ?
C23A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C38A H38D 109.5 . . ?
C35 C38A H38E 109.5 . . ?
C35 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 179.8(2) . . . . ?
O1 C11 C12 C18 -0.5(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C8 C9 C10 C14 178.3(3) . . . . ?
C8 C1 C2 C3 94.5(4) . . . . ?
C8 C1 C2 C7 -79.2(5) . . . . ?
C8 C1A C2A C3A 85(2) . . . . ?
C8 C1A C2A C7A -82(2) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
C9 C8 C1 C1 133.6(4) . . . 2_776 ?
C9 C8 C1 C2 -98.0(4) . . . . ?
C9 C8 C1A C1A -144.1(13) . . . 2_776 ?
C9 C8 C1A C2A 71.2(12) . . . . ?
C9 C10 C11 O1 -179.1(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C10 C14 C15 118.8(3) . . . . ?
C9 C10 C14 C16 -0.6(4) . . . . ?
C9 C10 C14 C17 -119.0(3) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C12 C18 178.9(2) . . . . ?
C11 C10 C14 C15 -61.9(3) . . . . ?
C11 C10 C14 C16 178.7(3) . . . . ?
C11 C10 C14 C17 60.3(3) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C11 C12 C18 C19 61.4(3) . . . . ?
C11 C12 C18 C20 -63.0(3) . . . . ?
C11 C12 C18 C21 179.6(3) . . . . ?
C13 C8 C9 C10 -0.2(4) . . . . ?
C13 C8 C1 C1 -52.9(5) . . . 2_776 ?
C13 C8 C1 C2 75.6(4) . . . . ?
C13 C8 C1A C1A 65.6(16) . . . 2_776 ?
C13 C8 C1A C2A -79.2(11) . . . . ?
C13 C12 C18 C19 -118.9(3) . . . . ?
C13 C12 C18 C20 116.7(3) . . . . ?
C13 C12 C18 C21 -0.7(3) . . . . ?
C14 C10 C11 O1 1.6(4) . . . . ?
C14 C10 C11 C12 -177.8(2) . . . . ?
C18 C12 C13 C8 179.8(2) . . . . ?
C1 C8 C9 C10 173.4(3) . . . . ?
C1 C8 C13 C12 -172.6(3) . . . . ?
C1 C1 C2 C3 -137.6(4) 2_776 . . . ?
C1 C1 C2 C7 48.6(5) 2_776 . . . ?
C1 C2 C3 C4 -170.9(4) . . . . ?
C1 C2 C7 C6 171.5(4) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C3 C2 C7 C6 -2.1(6) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C5 C6 C7 2.1(7) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C7 C2 C3 C4 3.3(6) . . . . ?
C1A C8 C9 C10 -149.7(6) . . . . ?
C1A C8 C13 C12 151.0(6) . . . . ?
C1A C1A C2A C3A -56(3) 2_776 . . . ?
C1A C1A C2A C7A 137(2) 2_776 . . . ?
C1A C2A C3A C4A -166(3) . . . . ?
C1A C2A C7A C6A 160(2) . . . . ?
C2A C3A C4A C5A 2(5) . . . . ?
C3A C2A C7A C6A -8(3) . . . . ?
C3A C4A C5A C6A 1(6) . . . . ?
C4A C5A C6A C7A -6(5) . . . . ?
C5A C6A C7A C2A 10(4) . . . . ?
C7A C2A C3A C4A 2(4) . . . . ?
O2 C32 C33 C34 -176.3(3) . . . . ?
O2 C32 C33 C39 3.0(4) . . . . ?
C29 C30 C31 C32 2.1(4) . . . . ?
C29 C30 C31 C35 -179.5(3) . . . . ?
C29 C22 C23 C24 -95.2(5) . . . . ?
C29 C22 C23 C28 86.2(5) . . . . ?
C29 C22A C23A C24A -144(3) . . . . ?
C29 C22A C23A C28A 40(3) . . . . ?
C30 C29 C34 C33 -0.7(4) . . . . ?
C30 C29 C22 C22 -29.6(5) . . . 2_565 ?
C30 C29 C22 C23 97.2(4) . . . . ?
C30 C29 C22A C22A -118.6(14) . . . 2_565 ?
C30 C29 C22A C23A 122.0(13) . . . . ?
C30 C31 C32 O2 175.3(3) . . . . ?
C30 C31 C32 C33 -3.0(4) . . . . ?
C30 C31 C35 C36 18.1(5) . . . . ?
C30 C31 C35 C37 -96.9(4) . . . . ?
C30 C31 C35 C38 136.7(4) . . . . ?
C30 C31 C35 C36A -6.9(10) . . . . ?
C30 C31 C35 C37A -126.2(9) . . . . ?
C30 C31 C35 C38A 120.8(8) . . . . ?
C31 C32 C33 C34 2.1(4) . . . . ?
C31 C32 C33 C39 -178.6(3) . . . . ?
C32 C31 C35 C36 -163.6(4) . . . . ?
C32 C31 C35 C37 81.4(4) . . . . ?
C32 C31 C35 C38 -45.0(5) . . . . ?
C32 C31 C35 C36A 171.4(9) . . . . ?
C32 C31 C35 C37A 52.1(9) . . . . ?
C32 C31 C35 C38A -60.8(8) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C32 C33 C39 C40 58.2(4) . . . . ?
C32 C33 C39 C41 176.6(3) . . . . ?
C32 C33 C39 C42 -64.0(4) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
C34 C29 C22 C22 147.7(4) . . . 2_565 ?
C34 C29 C22 C23 -85.5(4) . . . . ?
C34 C29 C22A C22A 72.2(15) . . . 2_565 ?
C34 C29 C22A C23A -47.3(19) . . . . ?
C34 C33 C39 C40 -122.5(3) . . . . ?
C34 C33 C39 C41 -4.1(4) . . . . ?
C34 C33 C39 C42 115.3(3) . . . . ?
C35 C31 C32 O2 -3.1(4) . . . . ?
C35 C31 C32 C33 178.6(3) . . . . ?
C39 C33 C34 C29 -179.4(3) . . . . ?
C22 C29 C30 C31 176.9(3) . . . . ?
C22 C29 C34 C33 -178.2(3) . . . . ?
C22 C22 C23 C24 30.7(6) 2_565 . . . ?
C22 C22 C23 C28 -147.9(4) 2_565 . . . ?
C22 C23 C24 C25 -178.7(5) . . . . ?
C22 C23 C28 C27 -179.1(5) . . . . ?
C23 C24 C25 C26 -0.6(9) . . . . ?
C24 C23 C28 C27 2.2(7) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C25 C26 C27 C28 2.8(7) . . . . ?
C26 C27 C28 C23 -3.6(8) . . . . ?
C28 C23 C24 C25 -0.1(8) . . . . ?
C22A C29 C30 C31 -173.4(6) . . . . ?
C22A C29 C34 C33 167.2(10) . . . . ?
C22A C22A C23A C24A 103(3) 2_565 . . . ?
C22A C22A C23A C28A -73(3) 2_565 . . . ?
C22A C23A C24A C25A -175(3) . . . . ?
C22A C23A C28A C27A 165(2) . . . . ?
C23A C24A C25A C26A 0(5) . . . . ?
C24A C23A C28A C27A -11(4) . . . . ?
C24A C25A C26A C27A 8(4) . . . . ?
C25A C26A C27A C28A -18(4) . . . . ?
C26A C27A C28A C23A 20(4) . . . . ?
C28A C23A C24A C25A 1(5) . . . . ?

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

data_m15455_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2522469'
loop_
_audit_author_name
_audit_author_address
'Yan-Bo Wang'
;Henan University
China
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_m15455_0m_sq        
;
PROBLEM: D-H Bond Without Acceptor O003 --H003    .  Please Check
RESPONSE: Checked, no hydrogen bonding acceptor exist in the crystal
 strucuture.
;
# end Validation Reply Form

_audit_creation_date             2025-01-18
_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        CYZ-285
_chemical_formula_moiety         'C21 H25 Cl2 O'
_chemical_formula_sum            'C21 H25 Cl2 O'
_chemical_formula_weight         364.31
_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'
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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.434(5)
_cell_length_b                   15.147(3)
_cell_length_c                   18.526(5)
_cell_angle_alpha                90
_cell_angle_beta                 132.633(6)
_cell_angle_gamma                90
_cell_volume                     4631.6(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.825
_diffrn_ambient_temperature      294.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2480
_reflns_number_total             4075
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.097
_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)+(0.1332P)²+2.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H003-H00K
 2 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00I(H00I)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G)
3.c Idealised Me refined as rotating group:
 C00L(H00L,H00M,H00N), C00M(H00O,H00P,H00Q), C00N(H00R,H00S,H00T), C00O(H00U,
 H00V,H00W)
3.d Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_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
Cl01 Cl 0.40046(8) 0.30402(8) 0.51760(10) 0.0723(5) Uani 1 1 d . . . . .
Cl02 Cl 0.39970(9) 0.23018(9) 0.80647(11) 0.0839(5) Uani 1 1 d . . . . .
O003 O 0.2978(2) 0.67486(18) 0.5753(2) 0.0595(9) Uani 1 1 d . . . . .
H003 H 0.252647 0.669787 0.520316 0.089 Uiso 1 1 calc DGR . . . .
C004 C 0.3843(2) 0.5668(2) 0.5905(3) 0.0420(9) Uani 1 1 d . . . . .
C005 C 0.3354(3) 0.5925(2) 0.6085(3) 0.0481(10) Uani 1 1 d . . . . .
C006 C 0.4215(2) 0.4846(2) 0.6274(3) 0.0451(10) Uani 1 1 d . . . . .
H006 H 0.453943 0.464708 0.616291 0.054 Uiso 1 1 calc R . . . .
C007 C 0.4040(2) 0.2646(2) 0.6647(3) 0.0496(11) Uani 1 1 d . . . . .
C008 C 0.4122(2) 0.4313(2) 0.6798(3) 0.0473(11) Uani 1 1 d . . . . .
C009 C 0.3239(2) 0.5415(3) 0.6605(3) 0.0470(10) Uani 1 1 d . . . . .
C00A C 0.3990(3) 0.6250(3) 0.5358(3) 0.0524(11) Uani 1 1 d . . . . .
C00B C 0.3758(2) 0.2420(3) 0.5731(3) 0.0525(12) Uani 1 1 d . . . . .
C00C C 0.3639(2) 0.4604(3) 0.6951(3) 0.0516(11) Uani 1 1 d . . . . .
H00C H 0.357436 0.424553 0.730164 0.062 Uiso 1 1 calc R . . . .
C00D C 0.3743(3) 0.2117(3) 0.6951(3) 0.0552(12) Uani 1 1 d . . . . .
C00E C 0.2965(3) 0.1215(3) 0.5515(4) 0.0652(14) Uani 1 1 d . . . . .
H00E H 0.261213 0.074560 0.514675 0.078 Uiso 1 1 calc R . . . .
C00F C 0.3235(3) 0.1713(3) 0.5168(4) 0.0608(13) Uani 1 1 d . . . . .
H00F H 0.307297 0.158182 0.456648 0.073 Uiso 1 1 calc R . . . .
C00G C 0.3216(3) 0.1411(3) 0.6402(4) 0.0649(14) Uani 1 1 d . . . . .
H00G H 0.303580 0.107405 0.664236 0.078 Uiso 1 1 calc R . . . .
C00H C 0.2710(3) 0.5715(3) 0.6801(4) 0.0597(12) Uani 1 1 d . . . . .
C00I C 0.4583(2) 0.3448(2) 0.7293(4) 0.0622(14) Uani 1 1 d . . . . .
H00I H 0.464257 0.340642 0.786701 0.075 Uiso 1 1 calc R . . . .
C00J C 0.3183(4) 0.6452(4) 0.4313(4) 0.0680(14) Uani 1 1 d . . . . .
H00A H 0.287(4) 0.592(4) 0.394(5) 0.102 Uiso 1 1 d R . . . .
H00B H 0.328(4) 0.667(4) 0.397(5) 0.102 Uiso 1 1 d R . . . .
C00K C 0.1833(3) 0.5864(5) 0.5835(5) 0.0757(16) Uani 1 1 d . . . . .
H00H H 0.154(4) 0.602(4) 0.600(5) 0.114 Uiso 1 1 d R . . . .
H00J H 0.162(4) 0.531(5) 0.548(5) 0.114 Uiso 1 1 d R . . . .
C00L C 0.4526(3) 0.5780(3) 0.5243(4) 0.0676(14) Uani 1 1 d . . . . .
H00L H 0.504376 0.565307 0.587976 0.101 Uiso 1 1 calc GR . . . .
H00M H 0.459800 0.615357 0.488896 0.101 Uiso 1 1 calc GR . . . .
H00N H 0.427151 0.523849 0.488888 0.101 Uiso 1 1 calc GR . . . .
C00M C 0.3048(3) 0.6582(4) 0.7412(4) 0.0728(14) Uani 1 1 d . . . . .
H00O H 0.357444 0.647298 0.804509 0.109 Uiso 1 1 calc GR . . . .
H00P H 0.268901 0.678243 0.749140 0.109 Uiso 1 1 calc GR . . . .
H00Q H 0.308816 0.702619 0.707725 0.109 Uiso 1 1 calc GR . . . .
C00N C 0.4449(3) 0.7101(3) 0.5952(4) 0.0720(15) Uani 1 1 d . . . . .
H00R H 0.412938 0.743109 0.602780 0.108 Uiso 1 1 calc GR . . . .
H00S H 0.454626 0.745353 0.560961 0.108 Uiso 1 1 calc GR . . . .
H00T H 0.495756 0.694610 0.658699 0.108 Uiso 1 1 calc GR . . . .
C00O C 0.2687(4) 0.5036(4) 0.7396(5) 0.0876(18) Uani 1 1 d . . . . .
H00U H 0.240879 0.451542 0.700695 0.131 Uiso 1 1 calc GR . . . .
H00V H 0.240800 0.528324 0.757371 0.131 Uiso 1 1 calc GR . . . .
H00W H 0.323071 0.488501 0.797864 0.131 Uiso 1 1 calc GR . . . .
H00D H 0.282(3) 0.683(3) 0.432(3) 0.066(14) Uiso 1 1 d . . . . .
H00K H 0.181(3) 0.621(3) 0.539(4) 0.069(16) Uiso 1 1 d 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
Cl01 C00B 1.737(5) . ?
Cl02 C00D 1.752(5) . ?
O003 H003 0.8200 . ?
O003 C005 1.394(4) . ?
C004 C005 1.400(6) . ?
C004 C006 1.394(5) . ?
C004 C00A 1.538(6) . ?
C005 C009 1.388(6) . ?
C006 H006 0.9300 . ?
C006 C008 1.382(6) . ?
C007 C00B 1.394(7) . ?
C007 C00D 1.381(6) . ?
C007 C00I 1.555(5) . ?
C008 C00C 1.365(6) . ?
C008 C00I 1.532(5) . ?
C009 C00C 1.395(5) . ?
C009 C00H 1.526(6) . ?
C00A C00J 1.540(7) . ?
C00A C00L 1.531(6) . ?
C00A C00N 1.549(6) . ?
C00B C00F 1.398(6) . ?
C00C H00C 0.9300 . ?
C00D C00G 1.396(6) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.370(7) . ?
C00E C00G 1.361(7) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H C00K 1.535(7) . ?
C00H C00M 1.556(7) . ?
C00H C00O 1.534(7) . ?
C00I C00I 1.464(8) 2_656 ?
C00I H00I 0.9800 . ?
C00J H00A 0.97(6) . ?
C00J H00B 0.86(6) . ?
C00J H00D 1.00(5) . ?
C00K H00H 0.93(7) . ?
C00K H00J 0.98(7) . ?
C00K H00K 0.95(4) . ?
C00L H00L 0.9600 . ?
C00L H00M 0.9600 . ?
C00L H00N 0.9600 . ?
C00M H00O 0.9600 . ?
C00M H00P 0.9600 . ?
C00M H00Q 0.9600 . ?
C00N H00R 0.9600 . ?
C00N H00S 0.9600 . ?
C00N H00T 0.9600 . ?
C00O H00U 0.9600 . ?
C00O H00V 0.9600 . ?
C00O H00W 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
C005 O003 H003 109.5 . . ?
C005 C004 C00A 123.4(3) . . ?
C006 C004 C005 116.0(4) . . ?
C006 C004 C00A 120.6(4) . . ?
O003 C005 C004 118.8(4) . . ?
C009 C005 O003 117.6(4) . . ?
C009 C005 C004 123.6(3) . . ?
C004 C006 H006 118.7 . . ?
C008 C006 C004 122.6(4) . . ?
C008 C006 H006 118.7 . . ?
C00B C007 C00I 127.0(4) . . ?
C00D C007 C00B 114.1(4) . . ?
C00D C007 C00I 118.8(4) . . ?
C006 C008 C00I 123.9(4) . . ?
C00C C008 C006 118.5(3) . . ?
C00C C008 C00I 117.4(4) . . ?
C005 C009 C00C 116.5(4) . . ?
C005 C009 C00H 122.5(4) . . ?
C00C C009 C00H 121.0(4) . . ?
C004 C00A C00J 110.3(4) . . ?
C004 C00A C00N 110.2(4) . . ?
C00J C00A C00N 112.2(4) . . ?
C00L C00A C004 111.4(3) . . ?
C00L C00A C00J 106.4(4) . . ?
C00L C00A C00N 106.1(4) . . ?
C007 C00B Cl01 121.6(3) . . ?
C007 C00B C00F 123.7(4) . . ?
C00F C00B Cl01 114.6(4) . . ?
C008 C00C C009 122.8(4) . . ?
C008 C00C H00C 118.6 . . ?
C009 C00C H00C 118.6 . . ?
C007 C00D Cl02 121.7(3) . . ?
C007 C00D C00G 123.5(5) . . ?
C00G C00D Cl02 114.8(4) . . ?
C00F C00E H00E 120.2 . . ?
C00G C00E H00E 120.2 . . ?
C00G C00E C00F 119.6(4) . . ?
C00B C00F H00F 120.4 . . ?
C00E C00F C00B 119.1(5) . . ?
C00E C00F H00F 120.4 . . ?
C00D C00G H00G 120.0 . . ?
C00E C00G C00D 120.0(5) . . ?
C00E C00G H00G 120.0 . . ?
C009 C00H C00K 110.9(4) . . ?
C009 C00H C00M 110.6(4) . . ?
C009 C00H C00O 112.4(4) . . ?
C00K C00H C00M 109.4(4) . . ?
C00O C00H C00K 107.2(5) . . ?
C00O C00H C00M 106.2(4) . . ?
C007 C00I H00I 104.2 . . ?
C008 C00I C007 110.4(3) . . ?
C008 C00I H00I 104.2 . . ?
C00I C00I C007 117.4(4) 2_656 . ?
C00I C00I C008 114.8(3) 2_656 . ?
C00I C00I H00I 104.2 2_656 . ?
C00A C00J H00A 113(4) . . ?
C00A C00J H00B 110(4) . . ?
C00A C00J H00D 112(3) . . ?
H00A C00J H00B 103(5) . . ?
H00A C00J H00D 106(5) . . ?
H00B C00J H00D 113(5) . . ?
C00H C00K H00H 107(4) . . ?
C00H C00K H00J 109(4) . . ?
C00H C00K H00K 111(3) . . ?
H00H C00K H00J 107(5) . . ?
H00H C00K H00K 121(5) . . ?
H00J C00K H00K 101(5) . . ?
C00A C00L H00L 109.5 . . ?
C00A C00L H00M 109.5 . . ?
C00A C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
C00H C00M H00O 109.5 . . ?
C00H C00M H00P 109.5 . . ?
C00H C00M H00Q 109.5 . . ?
H00O C00M H00P 109.5 . . ?
H00O C00M H00Q 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
C00A C00N H00R 109.5 . . ?
C00A C00N H00S 109.5 . . ?
C00A C00N H00T 109.5 . . ?
H00R C00N H00S 109.5 . . ?
H00R C00N H00T 109.5 . . ?
H00S C00N H00T 109.5 . . ?
C00H C00O H00U 109.5 . . ?
C00H C00O H00V 109.5 . . ?
C00H C00O H00W 109.5 . . ?
H00U C00O H00V 109.5 . . ?
H00U C00O H00W 109.5 . . ?
H00V C00O H00W 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.020 557 115 ' '
2 0.000 0.500 0.554 557 115 ' '

_platon_squeeze_void_probe_radius 1.20
_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_m17711_0m
_database_code_depnum_ccdc_archive 'CCDC 2522472'
loop_
_audit_author_name
_audit_author_address
'Yan-Bo Wang'
;Henan University
China
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2025-08-27
_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        cyz-464
_chemical_formula_moiety         'C44 H56 O2'
_chemical_formula_sum            'C44 H56 O2'
_chemical_formula_weight         616.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5516(11)
_cell_length_b                   11.6796(12)
_cell_length_c                   15.6122(15)
_cell_angle_alpha                70.076(3)
_cell_angle_beta                 89.930(3)
_cell_angle_gamma                75.343(3)
_cell_volume                     1907.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    305
_cell_measurement_theta_max      25.081
_cell_measurement_theta_min      2.386
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.0912
_exptl_absorpt_correction_T_min  0.0528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.5789.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54562
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.207
_diffrn_reflns_theta_max         25.207
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      305.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4991
_reflns_number_total             6790
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.035
_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)+(0.0517P)²+0.6459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C008(H008), C009(H009), C00G(H00G), C00I(H00I), C00P(H00P),
 C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C012(H012), C014(H014)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00Q(H00D,H00E,H00F), C00S(H00H,H00J,H00K), C00T(H00L,
 H00M,H00N), C00Y(H00O,H00Q,H00S), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F),
 C013(H01G,H01H,H01I), C015(H01J,H01K,H01L), C016(H01M,H01N,H01O), C017(H01P,
 H01Q,H01R), C018(H01S,H01T,H01U), C019(H01V,H01W,H01X), C01A(H01Y,H,HA)
;
_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
O001 O 0.75531(11) 0.85452(11) 0.57686(8) 0.0307(3) Uani 1 1 d . . . . .
O002 O 0.87765(11) 0.13761(11) 0.92219(9) 0.0317(3) Uani 1 1 d . . . . .
C003 C 0.50048(15) 0.65407(16) 0.66670(12) 0.0264(4) Uani 1 1 d . . . . .
C004 C 0.57174(15) 0.67383(16) 0.72865(12) 0.0270(4) Uani 1 1 d . . . . .
H004 H 0.558322 0.645403 0.790159 0.032 Uiso 1 1 calc R . . . .
C005 C 0.67518(15) 0.78194(16) 0.60905(12) 0.0267(4) Uani 1 1 d . . . . .
C006 C 0.55027(15) 0.39918(16) 0.80702(12) 0.0269(4) Uani 1 1 d . . . . .
C007 C 0.32890(15) 0.42093(16) 0.81461(12) 0.0271(4) Uani 1 1 d . . . . .
C008 C 0.58247(15) 0.35565(16) 0.90110(12) 0.0269(4) Uani 1 1 d . . . . .
H008 H 0.526972 0.381354 0.938576 0.032 Uiso 1 1 calc R . . . .
C009 C 0.52236(15) 0.69505(16) 0.57469(12) 0.0276(4) Uani 1 1 d . . . . .
H009 H 0.476014 0.680747 0.532708 0.033 Uiso 1 1 calc R . . . .
C00A C 0.42523(15) 0.47685(16) 0.76874(12) 0.0260(4) Uani 1 1 d . . . . .
C00B C 0.77414(15) 0.23508(16) 0.88183(12) 0.0268(4) Uani 1 1 d . . . . .
C00C C 0.40387(15) 0.58962(16) 0.69834(12) 0.0261(4) Uani 1 1 d . . . . .
C00D C 0.69451(15) 0.27528(16) 0.94060(12) 0.0274(4) Uani 1 1 d . . . . .
C00E C 0.75191(15) 0.28826(16) 0.78601(12) 0.0272(4) Uani 1 1 d . . . . .
C00F C 0.28155(15) 0.66042(17) 0.65123(12) 0.0281(4) Uani 1 1 d . . . . .
C00G C 0.22322(16) 0.49381(18) 0.83308(12) 0.0314(4) Uani 1 1 d . . . . .
H00G H 0.210298 0.580978 0.814540 0.038 Uiso 1 1 calc R . . . .
C00H C 0.66265(15) 0.73430(16) 0.70319(12) 0.0275(4) Uani 1 1 d . . . . .
C00I C 0.63644(15) 0.36735(16) 0.75165(12) 0.0281(4) Uani 1 1 d . . . . .
H00I H 0.616901 0.399925 0.688656 0.034 Uiso 1 1 calc R . . . .
C00J C 0.61090(15) 0.75643(16) 0.54364(12) 0.0275(4) Uani 1 1 d . . . . .
C00K C 0.72987(16) 0.23751(17) 1.04389(12) 0.0309(4) Uani 1 1 d . . . . .
C00L C 0.84227(16) 0.27168(18) 0.71555(13) 0.0321(4) Uani 1 1 d . . . . .
C00M C 0.64349(16) 0.78484(18) 0.44368(12) 0.0324(4) Uani 1 1 d . . . . .
C00N C 0.74112(17) 0.73814(18) 0.78233(13) 0.0333(4) Uani 1 1 d . . . . .
C00O C 0.84758(17) 0.27055(19) 1.05726(13) 0.0365(5) Uani 1 1 d . . . . .
H00A H 0.909424 0.227944 1.028999 0.055 Uiso 1 1 calc GR . . . .
H00B H 0.871130 0.244108 1.121474 0.055 Uiso 1 1 calc GR . . . .
H00C H 0.835704 0.360239 1.029651 0.055 Uiso 1 1 calc GR . . . .
C00P C 0.21004(17) 0.6019(2) 0.61792(13) 0.0353(4) Uani 1 1 d . . . . .
H00P H 0.240443 0.518166 0.622246 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.77351(17) 0.7099(2) 0.44474(14) 0.0384(5) Uani 1 1 d . . . . .
H00D H 0.826360 0.736420 0.476833 0.058 Uiso 1 1 calc GR . . . .
H00E H 0.794275 0.725087 0.383036 0.058 Uiso 1 1 calc GR . . . .
H00F H 0.781358 0.621334 0.475009 0.058 Uiso 1 1 calc GR . . . .
C00R C 0.34572(18) 0.29017(17) 0.84487(13) 0.0347(4) Uani 1 1 d . . . . .
H00R H 0.416359 0.238717 0.835041 0.042 Uiso 1 1 calc R . . . .
C00S C 0.63383(17) 0.31072(19) 1.08771(13) 0.0379(5) Uani 1 1 d . . . . .
H00H H 0.622057 0.399845 1.056699 0.057 Uiso 1 1 calc GR . . . .
H00J H 0.659589 0.288668 1.151071 0.057 Uiso 1 1 calc GR . . . .
H00K H 0.559660 0.289512 1.082834 0.057 Uiso 1 1 calc GR . . . .
C00T C 0.70944(19) 0.98240(18) 0.57269(14) 0.0397(5) Uani 1 1 d . . . . .
H00L H 0.640175 1.023350 0.528871 0.060 Uiso 1 1 calc GR . . . .
H00M H 0.770167 1.026582 0.554560 0.060 Uiso 1 1 calc GR . . . .
H00N H 0.687223 0.983033 0.631829 0.060 Uiso 1 1 calc GR . . . .
C00U C 0.23511(17) 0.78658(18) 0.64121(13) 0.0358(5) Uani 1 1 d . . . . .
H00U H 0.282532 0.828106 0.660810 0.043 Uiso 1 1 calc R . . . .
C00V C 0.13696(17) 0.43893(19) 0.87855(13) 0.0369(5) Uani 1 1 d . . . . .
H00V H 0.067185 0.489257 0.890529 0.044 Uiso 1 1 calc R . . . .
C00W C 0.09464(17) 0.6672(2) 0.57863(14) 0.0428(5) Uani 1 1 d . . . . .
H00W H 0.047608 0.627041 0.557114 0.051 Uiso 1 1 calc R . . . .
C00X C 0.04860(18) 0.7917(2) 0.57105(14) 0.0461(6) Uani 1 1 d . . . . .
H00X H -0.029467 0.835077 0.544967 0.055 Uiso 1 1 calc R . . . .
C00Y C 0.86548(19) 0.01844(17) 0.92203(15) 0.0415(5) Uani 1 1 d . . . . .
H00O H 0.868055 0.017360 0.860840 0.062 Uiso 1 1 calc GR . . . .
H00Q H 0.790138 0.006793 0.944064 0.062 Uiso 1 1 calc GR . . . .
H00S H 0.930102 -0.048558 0.961073 0.062 Uiso 1 1 calc GR . . . .
C00Z C 0.15412(19) 0.3105(2) 0.90600(14) 0.0434(5) Uani 1 1 d . . . . .
H00Z H 0.095667 0.273737 0.935668 0.052 Uiso 1 1 calc R . . . .
C010 C 0.56354(19) 0.7427(2) 0.38926(14) 0.0445(5) Uani 1 1 d . . . . .
H01A H 0.571991 0.653758 0.418397 0.067 Uiso 1 1 calc GR . . . .
H01B H 0.587170 0.759192 0.328179 0.067 Uiso 1 1 calc GR . . . .
H01C H 0.481247 0.788545 0.387001 0.067 Uiso 1 1 calc GR . . . .
C011 C 0.63174(19) 0.92587(19) 0.39086(14) 0.0424(5) Uani 1 1 d . . . . .
H01D H 0.554278 0.975349 0.397210 0.064 Uiso 1 1 calc GR . . . .
H01E H 0.640239 0.938982 0.327300 0.064 Uiso 1 1 calc GR . . . .
H01F H 0.693376 0.951171 0.415152 0.064 Uiso 1 1 calc GR . . . .
C012 C 0.11856(18) 0.8514(2) 0.60223(14) 0.0452(5) Uani 1 1 d . . . . .
H012 H 0.087714 0.935381 0.597179 0.054 Uiso 1 1 calc R . . . .
C013 C 0.7444(2) 0.09642(18) 1.09602(14) 0.0430(5) Uani 1 1 d . . . . .
H01G H 0.673341 0.074594 1.082939 0.065 Uiso 1 1 calc GR . . . .
H01H H 0.756235 0.078981 1.160548 0.065 Uiso 1 1 calc GR . . . .
H01I H 0.812612 0.047370 1.077195 0.065 Uiso 1 1 calc GR . . . .
C014 C 0.2585(2) 0.2364(2) 0.88925(15) 0.0453(5) Uani 1 1 d . . . . .
H014 H 0.270503 0.149383 0.908003 0.054 Uiso 1 1 calc R . . . .
C015 C 0.86278(18) 0.7645(2) 0.75765(14) 0.0446(5) Uani 1 1 d . . . . .
H01J H 0.904826 0.707381 0.728885 0.067 Uiso 1 1 calc GR . . . .
H01K H 0.909673 0.752467 0.812273 0.067 Uiso 1 1 calc GR . . . .
H01L H 0.849951 0.849967 0.716364 0.067 Uiso 1 1 calc GR . . . .
C016 C 0.7712(2) 0.6072(2) 0.85900(14) 0.0462(5) Uani 1 1 d . . . . .
H01M H 0.698474 0.590354 0.883470 0.069 Uiso 1 1 calc GR . . . .
H01N H 0.824221 0.606090 0.906737 0.069 Uiso 1 1 calc GR . . . .
H01O H 0.809597 0.543510 0.834543 0.069 Uiso 1 1 calc GR . . . .
C017 C 0.6702(2) 0.8361(2) 0.82187(15) 0.0471(5) Uani 1 1 d . . . . .
H01P H 0.656643 0.919385 0.776886 0.071 Uiso 1 1 calc GR . . . .
H01Q H 0.715334 0.830707 0.875351 0.071 Uiso 1 1 calc GR . . . .
H01R H 0.594403 0.819309 0.838034 0.071 Uiso 1 1 calc GR . . . .
C018 C 0.8052(2) 0.1961(2) 0.66228(16) 0.0494(6) Uani 1 1 d . . . . .
H01S H 0.804831 0.113896 0.703917 0.074 Uiso 1 1 calc GR . . . .
H01T H 0.861350 0.187357 0.618031 0.074 Uiso 1 1 calc GR . . . .
H01U H 0.726257 0.239756 0.631496 0.074 Uiso 1 1 calc GR . . . .
C019 C 0.97392(18) 0.2092(2) 0.75373(16) 0.0519(6) Uani 1 1 d . . . . .
H01V H 0.997295 0.252256 0.790505 0.078 Uiso 1 1 calc GR . . . .
H01W H 1.023710 0.213942 0.704031 0.078 Uiso 1 1 calc GR . . . .
H01X H 0.983295 0.122168 0.790591 0.078 Uiso 1 1 calc GR . . . .
C01A C 0.8396(2) 0.4040(2) 0.64804(16) 0.0548(6) Uani 1 1 d . . . . .
H01Y H 0.760801 0.444552 0.616306 0.082 Uiso 1 1 calc GR . . . .
H H 0.897351 0.396429 0.604640 0.082 Uiso 1 1 calc GR . . . .
HA H 0.859041 0.453658 0.681037 0.082 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
O001 C005 1.390(2) . ?
O001 C00T 1.431(2) . ?
O002 C00B 1.395(2) . ?
O002 C00Y 1.435(2) . ?
C003 C004 1.384(2) . ?
C003 C009 1.396(2) . ?
C003 C00C 1.492(2) . ?
C004 H004 0.9300 . ?
C004 C00H 1.394(2) . ?
C005 C00H 1.405(2) . ?
C005 C00J 1.416(2) . ?
C006 C008 1.397(2) . ?
C006 C00A 1.495(2) . ?
C006 C00I 1.381(2) . ?
C007 C00A 1.491(2) . ?
C007 C00G 1.392(3) . ?
C007 C00R 1.397(3) . ?
C008 H008 0.9300 . ?
C008 C00D 1.389(2) . ?
C009 H009 0.9300 . ?
C009 C00J 1.388(2) . ?
C00A C00C 1.361(2) . ?
C00B C00D 1.408(2) . ?
C00B C00E 1.406(2) . ?
C00C C00F 1.489(2) . ?
C00D C00K 1.545(2) . ?
C00E C00I 1.400(2) . ?
C00E C00L 1.542(2) . ?
C00F C00P 1.396(3) . ?
C00F C00U 1.388(3) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.385(3) . ?
C00H C00N 1.553(2) . ?
C00I H00I 0.9300 . ?
C00J C00M 1.548(2) . ?
C00K C00O 1.537(3) . ?
C00K C00S 1.532(3) . ?
C00K C013 1.534(3) . ?
C00L C018 1.532(3) . ?
C00L C019 1.531(3) . ?
C00L C01A 1.538(3) . ?
C00M C00Q 1.532(3) . ?
C00M C010 1.528(3) . ?
C00M C011 1.540(3) . ?
C00N C015 1.534(3) . ?
C00N C016 1.542(3) . ?
C00N C017 1.538(3) . ?
C00O H00A 0.9600 . ?
C00O H00B 0.9600 . ?
C00O H00C 0.9600 . ?
C00P H00P 0.9300 . ?
C00P C00W 1.380(3) . ?
C00Q H00D 0.9600 . ?
C00Q H00E 0.9600 . ?
C00Q H00F 0.9600 . ?
C00R H00R 0.9300 . ?
C00R C014 1.382(3) . ?
C00S H00H 0.9600 . ?
C00S H00J 0.9600 . ?
C00S H00K 0.9600 . ?
C00T H00L 0.9600 . ?
C00T H00M 0.9600 . ?
C00T H00N 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C012 1.389(3) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.373(3) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.379(3) . ?
C00X H00X 0.9300 . ?
C00X C012 1.377(3) . ?
C00Y H00O 0.9600 . ?
C00Y H00Q 0.9600 . ?
C00Y H00S 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.377(3) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H012 0.9300 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C013 H01I 0.9600 . ?
C014 H014 0.9300 . ?
C015 H01J 0.9600 . ?
C015 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C016 H01M 0.9600 . ?
C016 H01N 0.9600 . ?
C016 H01O 0.9600 . ?
C017 H01P 0.9600 . ?
C017 H01Q 0.9600 . ?
C017 H01R 0.9600 . ?
C018 H01S 0.9600 . ?
C018 H01T 0.9600 . ?
C018 H01U 0.9600 . ?
C019 H01V 0.9600 . ?
C019 H01W 0.9600 . ?
C019 H01X 0.9600 . ?
C01A H01Y 0.9600 . ?
C01A H 0.9600 . ?
C01A HA 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
C005 O001 C00T 112.77(13) . . ?
C00B O002 C00Y 111.58(14) . . ?
C004 C003 C009 118.18(16) . . ?
C004 C003 C00C 120.44(15) . . ?
C009 C003 C00C 121.37(15) . . ?
C003 C004 H004 118.4 . . ?
C003 C004 C00H 123.11(16) . . ?
C00H C004 H004 118.4 . . ?
O001 C005 C00H 120.24(15) . . ?
O001 C005 C00J 117.23(15) . . ?
C00H C005 C00J 122.51(16) . . ?
C008 C006 C00A 120.19(15) . . ?
C00I C006 C008 118.11(16) . . ?
C00I C006 C00A 121.69(16) . . ?
C00G C007 C00A 122.42(16) . . ?
C00G C007 C00R 117.60(16) . . ?
C00R C007 C00A 119.91(16) . . ?
C006 C008 H008 118.9 . . ?
C00D C008 C006 122.26(16) . . ?
C00D C008 H008 118.9 . . ?
C003 C009 H009 118.8 . . ?
C00J C009 C003 122.31(16) . . ?
C00J C009 H009 118.8 . . ?
C007 C00A C006 114.48(15) . . ?
C00C C00A C006 121.51(15) . . ?
C00C C00A C007 124.00(15) . . ?
O002 C00B C00D 117.39(15) . . ?
O002 C00B C00E 120.09(15) . . ?
C00E C00B C00D 122.51(15) . . ?
C00A C00C C003 122.09(15) . . ?
C00A C00C C00F 122.38(15) . . ?
C00F C00C C003 115.44(14) . . ?
C008 C00D C00B 116.99(16) . . ?
C008 C00D C00K 120.53(16) . . ?
C00B C00D C00K 122.44(15) . . ?
C00B C00E C00L 126.79(16) . . ?
C00I C00E C00B 116.14(16) . . ?
C00I C00E C00L 117.04(16) . . ?
C00P C00F C00C 121.36(16) . . ?
C00U C00F C00C 120.20(16) . . ?
C00U C00F C00P 118.42(17) . . ?
C007 C00G H00G 119.4 . . ?
C00V C00G C007 121.24(18) . . ?
C00V C00G H00G 119.4 . . ?
C004 C00H C005 116.44(16) . . ?
C004 C00H C00N 116.30(16) . . ?
C005 C00H C00N 127.24(16) . . ?
C006 C00I C00E 122.99(17) . . ?
C006 C00I H00I 118.5 . . ?
C00E C00I H00I 118.5 . . ?
C005 C00J C00M 122.22(15) . . ?
C009 C00J C005 116.96(16) . . ?
C009 C00J C00M 120.64(16) . . ?
C00O C00K C00D 109.51(15) . . ?
C00S C00K C00D 111.05(15) . . ?
C00S C00K C00O 107.25(15) . . ?
C00S C00K C013 107.01(16) . . ?
C013 C00K C00D 112.10(15) . . ?
C013 C00K C00O 109.78(16) . . ?
C018 C00L C00E 110.11(15) . . ?
C018 C00L C01A 108.70(18) . . ?
C019 C00L C00E 116.10(16) . . ?
C019 C00L C018 108.32(17) . . ?
C019 C00L C01A 105.48(17) . . ?
C01A C00L C00E 107.84(15) . . ?
C00Q C00M C00J 108.61(15) . . ?
C00Q C00M C011 108.51(16) . . ?
C010 C00M C00J 111.26(15) . . ?
C010 C00M C00Q 107.50(16) . . ?
C010 C00M C011 107.06(16) . . ?
C011 C00M C00J 113.70(16) . . ?
C015 C00N C00H 115.44(15) . . ?
C015 C00N C016 105.49(16) . . ?
C015 C00N C017 109.25(16) . . ?
C016 C00N C00H 108.36(15) . . ?
C017 C00N C00H 109.95(16) . . ?
C017 C00N C016 108.03(17) . . ?
C00K C00O H00A 109.5 . . ?
C00K C00O H00B 109.5 . . ?
C00K C00O H00C 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
C00F C00P H00P 119.7 . . ?
C00W C00P C00F 120.53(19) . . ?
C00W C00P H00P 119.7 . . ?
C00M C00Q H00D 109.5 . . ?
C00M C00Q H00E 109.5 . . ?
C00M C00Q H00F 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
H00D C00Q H00F 109.5 . . ?
H00E C00Q H00F 109.5 . . ?
C007 C00R H00R 119.6 . . ?
C014 C00R C007 120.72(18) . . ?
C014 C00R H00R 119.6 . . ?
C00K C00S H00H 109.5 . . ?
C00K C00S H00J 109.5 . . ?
C00K C00S H00K 109.5 . . ?
H00H C00S H00J 109.5 . . ?
H00H C00S H00K 109.5 . . ?
H00J C00S H00K 109.5 . . ?
O001 C00T H00L 109.5 . . ?
O001 C00T H00M 109.5 . . ?
O001 C00T H00N 109.5 . . ?
H00L C00T H00M 109.5 . . ?
H00L C00T H00N 109.5 . . ?
H00M C00T H00N 109.5 . . ?
C00F C00U H00U 119.7 . . ?
C00F C00U C012 120.68(19) . . ?
C012 C00U H00U 119.7 . . ?
C00G C00V H00V 119.9 . . ?
C00Z C00V C00G 120.23(18) . . ?
C00Z C00V H00V 119.9 . . ?
C00P C00W H00W 119.8 . . ?
C00X C00W C00P 120.4(2) . . ?
C00X C00W H00W 119.8 . . ?
C00W C00X H00X 120.1 . . ?
C012 C00X C00W 119.79(19) . . ?
C012 C00X H00X 120.1 . . ?
O002 C00Y H00O 109.5 . . ?
O002 C00Y H00Q 109.5 . . ?
O002 C00Y H00S 109.5 . . ?
H00O C00Y H00Q 109.5 . . ?
H00O C00Y H00S 109.5 . . ?
H00Q C00Y H00S 109.5 . . ?
C00V C00Z H00Z 120.3 . . ?
C00V C00Z C014 119.49(18) . . ?
C014 C00Z H00Z 120.3 . . ?
C00M C010 H01A 109.5 . . ?
C00M C010 H01B 109.5 . . ?
C00M C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00M C011 H01D 109.5 . . ?
C00M C011 H01E 109.5 . . ?
C00M C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00U C012 H012 120.0 . . ?
C00X C012 C00U 120.1(2) . . ?
C00X C012 H012 120.0 . . ?
C00K C013 H01G 109.5 . . ?
C00K C013 H01H 109.5 . . ?
C00K C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00R C014 H014 119.7 . . ?
C00Z C014 C00R 120.70(19) . . ?
C00Z C014 H014 119.7 . . ?
C00N C015 H01J 109.5 . . ?
C00N C015 H01K 109.5 . . ?
C00N C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00N C016 H01M 109.5 . . ?
C00N C016 H01N 109.5 . . ?
C00N C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
C00N C017 H01P 109.5 . . ?
C00N C017 H01Q 109.5 . . ?
C00N C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00L C018 H01S 109.5 . . ?
C00L C018 H01T 109.5 . . ?
C00L C018 H01U 109.5 . . ?
H01S C018 H01T 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?
C00L C019 H01V 109.5 . . ?
C00L C019 H01W 109.5 . . ?
C00L C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C00L C01A H01Y 109.5 . . ?
C00L C01A H 109.5 . . ?
C00L C01A HA 109.5 . . ?
H01Y C01A H 109.5 . . ?
H01Y C01A HA 109.5 . . ?
H C01A HA 109.5 . . ?

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

data_M16651_0m
_database_code_depnum_ccdc_archive 'CCDC 2522471'
loop_
_audit_author_name
_audit_author_address
'Yan-Bo Wang'
;Henan University
China
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2026-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_PLAT420_M16651_0m           
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check
RESPONSE: Checked, no hydrogen bonding acceptor exist in the crystal
 strucuture.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        
(E)-4,4'-(1,2-diphenylethene-1,2-diyl)bis(2,6-di-tert-butylphenol)
_chemical_formula_moiety         'C42 H52 O2'
_chemical_formula_sum            'C42 H52 O2'
_chemical_formula_weight         588.83
_chemical_absolute_configuration unk
_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   29.342(2)
_cell_length_b                   10.2930(8)
_cell_length_c                   11.6592(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3521.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.026
_cell_measurement_theta_min      2.639
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.6227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22529
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.097
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture_Air'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.901
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                4910
_reflns_number_total             8133
_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 (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1438 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8133
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.028
_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)+(0.0586P)²+1.0161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H1-H18A
 1.98 with sigma of 0.01
 H1-H17B
 2.2 with sigma of 0.01
 H18A-H1
 2.2 with sigma of 0.01
 H2-H38A
 2.2 with sigma of 0.01
 H37B-H2
 2.2 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C14(H14), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C34(H34)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.87121(10) 0.5836(3) 0.4534(4) 0.0461(9) Uani 1 1 d . . . . .
H1 H 0.880664 0.660657 0.454815 0.069 Uiso 1 1 calc DR U . . .
O2 O 0.46402(9) 0.7470(3) 0.5291(3) 0.0389(8) Uani 1 1 d . . . . .
H2 H 0.451711 0.676236 0.547304 0.058 Uiso 1 1 calc DR U . . .
C1 C 0.67873(14) 0.5707(4) 0.4863(4) 0.0287(10) Uani 1 1 d . . . . .
C2 C 0.65336(14) 0.6756(4) 0.4571(4) 0.0293(10) Uani 1 1 d . . . . .
C3 C 0.65798(14) 0.4423(4) 0.5201(4) 0.0277(10) Uani 1 1 d . . . . .
C4 C 0.67154(15) 0.3787(5) 0.6190(4) 0.0323(11) Uani 1 1 d . . . . .
H4 H 0.693664 0.417636 0.667625 0.039 Uiso 1 1 calc R U . . .
C5 C 0.65308(18) 0.2579(5) 0.6483(5) 0.0382(12) Uani 1 1 d . . . . .
H5 H 0.662767 0.214770 0.716108 0.046 Uiso 1 1 calc R U . . .
C6 C 0.62070(16) 0.2016(5) 0.5781(5) 0.0377(12) Uani 1 1 d . . . . .
H6 H 0.607894 0.119826 0.597767 0.045 Uiso 1 1 calc R U . . .
C7 C 0.60697(16) 0.2644(5) 0.4795(5) 0.0370(12) Uani 1 1 d . . . . .
H7 H 0.584706 0.225462 0.431310 0.044 Uiso 1 1 calc R U . . .
C8 C 0.62551(15) 0.3845(4) 0.4498(4) 0.0336(11) Uani 1 1 d . . . . .
H8 H 0.615946 0.426929 0.381582 0.040 Uiso 1 1 calc R U . . .
C9 C 0.72954(13) 0.5730(4) 0.4814(4) 0.0273(9) Uani 1 1 d . . . . .
C10 C 0.75406(14) 0.6814(4) 0.5184(4) 0.0293(10) Uani 1 1 d . . . . .
H10 H 0.737681 0.752136 0.550747 0.035 Uiso 1 1 calc R U . . .
C11 C 0.80113(14) 0.6912(4) 0.5104(4) 0.0284(10) Uani 1 1 d . . . . .
C12 C 0.82438(14) 0.5827(5) 0.4652(4) 0.0313(10) Uani 1 1 d . . . . .
C13 C 0.80169(15) 0.4688(5) 0.4295(4) 0.0303(10) Uani 1 1 d . . . . .
C14 C 0.75434(14) 0.4679(4) 0.4395(4) 0.0288(10) Uani 1 1 d . . . . .
H14 H 0.738268 0.392102 0.416594 0.035 Uiso 1 1 calc R U . . .
C15 C 0.82632(15) 0.8149(5) 0.5510(4) 0.0351(11) Uani 1 1 d . . . . .
C16 C 0.79282(18) 0.9179(5) 0.5952(6) 0.0517(15) Uani 1 1 d . . . . .
H16A H 0.775236 0.882165 0.659312 0.078 Uiso 1 1 calc R U . . .
H16B H 0.772037 0.943053 0.533273 0.078 Uiso 1 1 calc R U . . .
H16C H 0.809816 0.994411 0.621276 0.078 Uiso 1 1 calc R U . . .
C17 C 0.85222(17) 0.8791(4) 0.4512(5) 0.0396(12) Uani 1 1 d . . . . .
H17A H 0.843832 0.836601 0.378981 0.059 Uiso 1 1 calc R U . . .
H17B H 0.885103 0.870248 0.463654 0.059 Uiso 1 1 calc DR U . . .
H17C H 0.844220 0.971468 0.447267 0.059 Uiso 1 1 calc R U . . .
C18 C 0.85860(19) 0.7826(6) 0.6508(5) 0.0506(15) Uani 1 1 d . . . . .
H18A H 0.879386 0.712848 0.627605 0.076 Uiso 1 1 calc DR U . . .
H18B H 0.840741 0.754335 0.717269 0.076 Uiso 1 1 calc R U . . .
H18C H 0.876274 0.860052 0.671085 0.076 Uiso 1 1 calc R U . . .
C19 C 0.82797(15) 0.3513(5) 0.3809(5) 0.0354(11) Uani 1 1 d . . . . .
C20 C 0.86312(19) 0.3005(6) 0.4691(6) 0.0473(15) Uani 1 1 d . . . . .
H20A H 0.8867(18) 0.371(5) 0.487(5) 0.057(17) Uiso 1 1 d . . . . .
H20B H 0.8777(17) 0.218(5) 0.432(5) 0.052(16) Uiso 1 1 d . . . . .
H20C H 0.845(2) 0.268(7) 0.538(7) 0.09(2) Uiso 1 1 d . . . . .
C21 C 0.79596(18) 0.2375(5) 0.3539(6) 0.0469(14) Uani 1 1 d . . . . .
H21A H 0.775178 0.262219 0.291853 0.070 Uiso 1 1 calc R U . . .
H21B H 0.778271 0.215505 0.422539 0.070 Uiso 1 1 calc R U . . .
H21C H 0.813980 0.161954 0.330186 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8520(2) 0.3888(6) 0.2674(5) 0.0529(15) Uani 1 1 d . . . . .
H22A H 0.829456 0.423350 0.213323 0.079 Uiso 1 1 calc R U . . .
H22B H 0.866488 0.311690 0.234234 0.079 Uiso 1 1 calc R U . . .
H22C H 0.875180 0.455013 0.282732 0.079 Uiso 1 1 calc R U . . .
C23 C 0.67477(14) 0.7870(4) 0.3943(4) 0.0305(10) Uani 1 1 d . . . . .
C24 C 0.67225(15) 0.9138(5) 0.4341(4) 0.0366(12) Uani 1 1 d . . . . .
H24 H 0.656934 0.931659 0.504098 0.044 Uiso 1 1 calc R U . . .
C25 C 0.69186(16) 1.0149(5) 0.3726(5) 0.0446(13) Uani 1 1 d . . . . .
H25 H 0.690577 1.101218 0.401368 0.054 Uiso 1 1 calc R U . . .
C26 C 0.71320(17) 0.9895(6) 0.2697(5) 0.0455(14) Uani 1 1 d . . . . .
H26 H 0.726666 1.058508 0.227565 0.055 Uiso 1 1 calc R U . . .
C27 C 0.71511(17) 0.8646(6) 0.2277(5) 0.0440(14) Uani 1 1 d . . . . .
H27 H 0.729529 0.847622 0.156266 0.053 Uiso 1 1 calc R U . . .
C28 C 0.69600(16) 0.7641(5) 0.2897(4) 0.0347(11) Uani 1 1 d . . . . .
H28 H 0.697373 0.678115 0.260360 0.042 Uiso 1 1 calc R U . . .
C29 C 0.60344(14) 0.6915(4) 0.4777(4) 0.0279(10) Uani 1 1 d . . . . .
C30 C 0.58125(14) 0.6316(4) 0.5693(4) 0.0285(10) Uani 1 1 d . . . . .
H30 H 0.598757 0.580127 0.620588 0.034 Uiso 1 1 calc R U . . .
C31 C 0.53469(14) 0.6436(4) 0.5890(4) 0.0263(9) Uani 1 1 d . . . . .
C32 C 0.51044(13) 0.7284(4) 0.5148(4) 0.0278(10) Uani 1 1 d . . . . .
C33 C 0.53203(14) 0.8000(4) 0.4270(4) 0.0287(10) Uani 1 1 d . . . . .
C34 C 0.57787(14) 0.7751(4) 0.4090(4) 0.0278(10) Uani 1 1 d . . . . .
H34 H 0.592648 0.817172 0.346775 0.033 Uiso 1 1 calc R U . . .
C35 C 0.51120(16) 0.5665(5) 0.6859(4) 0.0319(11) Uani 1 1 d . . . . .
C36 C 0.54639(16) 0.4898(5) 0.7570(5) 0.0396(12) Uani 1 1 d . . . . .
H36A H 0.567669 0.550520 0.793409 0.059 Uiso 1 1 calc R U . . .
H36B H 0.563262 0.430823 0.706514 0.059 Uiso 1 1 calc R U . . .
H36C H 0.530608 0.439412 0.816192 0.059 Uiso 1 1 calc R U . . .
C37 C 0.47804(17) 0.4652(5) 0.6329(5) 0.0432(13) Uani 1 1 d . . . . .
H37A H 0.488671 0.377389 0.651210 0.065 Uiso 1 1 calc R U . . .
H37B H 0.477111 0.476450 0.549496 0.065 Uiso 1 1 calc DR U . . .
H37C H 0.447443 0.478027 0.664663 0.065 Uiso 1 1 calc R U . . .
C38 C 0.48650(18) 0.6550(5) 0.7714(5) 0.0433(13) Uani 1 1 d . . . . .
H38A H 0.462178 0.702300 0.731717 0.065 Uiso 1 1 calc DR U . . .
H38B H 0.508223 0.717070 0.804118 0.065 Uiso 1 1 calc R U . . .
H38C H 0.473309 0.602164 0.832912 0.065 Uiso 1 1 calc R U . . .
C39 C 0.50767(15) 0.9075(4) 0.3585(4) 0.0308(10) Uani 1 1 d . . . . .
C40 C 0.46828(18) 0.8563(6) 0.2853(5) 0.0380(12) Uani 1 1 d . . . . .
H40A H 0.4804(19) 0.796(6) 0.223(5) 0.057 Uiso 1 1 d . U . . .
H40B H 0.4536(19) 0.925(5) 0.238(5) 0.057 Uiso 1 1 d . U . . .
H40C H 0.4464(17) 0.801(5) 0.329(5) 0.045(16) Uiso 1 1 d . . . . .
C41 C 0.49030(17) 1.0118(5) 0.4424(5) 0.0378(12) Uani 1 1 d . . . . .
H41A H 0.515864 1.044793 0.488012 0.057 Uiso 1 1 calc R U . . .
H41B H 0.467451 0.973477 0.493593 0.057 Uiso 1 1 calc R U . . .
H41C H 0.476538 1.083345 0.399205 0.057 Uiso 1 1 calc R U . . .
C42 C 0.54064(17) 0.9748(5) 0.2743(5) 0.0380(12) Uani 1 1 d . . . . .
H42A H 0.551269 0.911666 0.217303 0.057 Uiso 1 1 calc R U . . .
H42B H 0.566802 1.009372 0.316659 0.057 Uiso 1 1 calc R U . . .
H42C H 0.524794 1.046054 0.235330 0.057 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
O1 H1 0.8400 . ?
O1 C12 1.381(5) . ?
O2 H2 0.8400 . ?
O2 C32 1.386(5) . ?
C1 C2 1.354(6) . ?
C1 C3 1.508(6) . ?
C1 C9 1.492(6) . ?
C2 C23 1.499(6) . ?
C2 C29 1.493(6) . ?
C3 C4 1.384(6) . ?
C3 C8 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(6) . ?
C9 C14 1.392(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(6) . ?
C11 C12 1.411(6) . ?
C11 C15 1.546(6) . ?
C12 C13 1.411(6) . ?
C13 C14 1.394(6) . ?
C13 C19 1.542(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.535(7) . ?
C15 C17 1.540(7) . ?
C15 C18 1.536(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.548(7) . ?
C19 C21 1.535(7) . ?
C19 C22 1.548(7) . ?
C20 H20A 1.02(6) . ?
C20 H20B 1.05(6) . ?
C20 H20C 1.02(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.387(7) . ?
C23 C28 1.390(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(6) . ?
C29 C34 1.394(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(6) . ?
C31 C32 1.420(6) . ?
C31 C35 1.544(6) . ?
C32 C33 1.411(6) . ?
C33 C34 1.385(6) . ?
C33 C39 1.541(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.541(7) . ?
C35 C37 1.554(7) . ?
C35 C38 1.532(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.530(7) . ?
C39 C41 1.539(7) . ?
C39 C42 1.542(7) . ?
C40 H40A 1.02(6) . ?
C40 H40B 1.00(6) . ?
C40 H40C 0.99(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C12 O1 H1 109.5 . . ?
C32 O2 H2 109.5 . . ?
C2 C1 C3 122.8(4) . . ?
C2 C1 C9 121.8(4) . . ?
C9 C1 C3 115.3(4) . . ?
C1 C2 C23 120.1(4) . . ?
C1 C2 C29 125.9(4) . . ?
C29 C2 C23 113.9(4) . . ?
C4 C3 C1 121.1(4) . . ?
C4 C3 C8 119.1(4) . . ?
C8 C3 C1 119.8(4) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.0(5) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C1 121.0(4) . . ?
C14 C9 C1 121.6(4) . . ?
C14 C9 C10 117.4(4) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 C9 123.3(4) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 C15 121.0(4) . . ?
C12 C11 C15 122.3(4) . . ?
O1 C12 C11 120.8(4) . . ?
O1 C12 C13 116.5(4) . . ?
C11 C12 C13 122.7(4) . . ?
C12 C13 C19 121.6(4) . . ?
C14 C13 C12 116.8(4) . . ?
C14 C13 C19 121.6(4) . . ?
C9 C14 C13 123.0(4) . . ?
C9 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C11 111.4(4) . . ?
C16 C15 C17 105.8(4) . . ?
C16 C15 C18 106.9(5) . . ?
C17 C15 C11 111.0(4) . . ?
C18 C15 C11 110.4(4) . . ?
C18 C15 C17 111.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 C20 110.7(4) . . ?
C13 C19 C22 110.3(4) . . ?
C21 C19 C13 111.6(4) . . ?
C21 C19 C20 106.6(4) . . ?
C21 C19 C22 107.1(5) . . ?
C22 C19 C20 110.4(4) . . ?
C19 C20 H20A 110(3) . . ?
C19 C20 H20B 106(3) . . ?
C19 C20 H20C 106(4) . . ?
H20A C20 H20B 112(4) . . ?
H20A C20 H20C 116(5) . . ?
H20B C20 H20C 106(5) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C2 122.3(4) . . ?
C24 C23 C28 118.5(4) . . ?
C28 C23 C2 119.2(4) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C2 122.2(4) . . ?
C34 C29 C2 120.2(4) . . ?
C34 C29 C30 117.5(4) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123.1(4) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 116.5(4) . . ?
C30 C31 C35 120.9(4) . . ?
C32 C31 C35 122.6(4) . . ?
O2 C32 C31 120.2(4) . . ?
O2 C32 C33 117.2(4) . . ?
C33 C32 C31 122.6(4) . . ?
C32 C33 C39 122.9(4) . . ?
C34 C33 C32 116.7(4) . . ?
C34 C33 C39 120.3(4) . . ?
C29 C34 H34 118.3 . . ?
C33 C34 C29 123.4(4) . . ?
C33 C34 H34 118.3 . . ?
C31 C35 C37 109.5(4) . . ?
C36 C35 C31 111.0(4) . . ?
C36 C35 C37 106.8(4) . . ?
C38 C35 C31 112.4(4) . . ?
C38 C35 C36 105.8(4) . . ?
C38 C35 C37 111.2(4) . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C42 111.2(4) . . ?
C40 C39 C33 113.1(4) . . ?
C40 C39 C41 110.2(4) . . ?
C40 C39 C42 105.9(4) . . ?
C41 C39 C33 108.9(4) . . ?
C41 C39 C42 107.4(4) . . ?
C39 C40 H40A 110(3) . . ?
C39 C40 H40B 113(3) . . ?
C39 C40 H40C 114(3) . . ?
H40A C40 H40B 101(5) . . ?
H40A C40 H40C 104(4) . . ?
H40B C40 H40C 114(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C12 C13 C14 -179.0(4) . . . . ?
O1 C12 C13 C19 0.4(7) . . . . ?
O2 C32 C33 C34 -176.4(4) . . . . ?
O2 C32 C33 C39 7.6(6) . . . . ?
C1 C2 C23 C24 -125.7(5) . . . . ?
C1 C2 C23 C28 57.5(6) . . . . ?
C1 C2 C29 C30 28.9(7) . . . . ?
C1 C2 C29 C34 -155.4(5) . . . . ?
C1 C3 C4 C5 -178.2(4) . . . . ?
C1 C3 C8 C7 178.5(4) . . . . ?
C1 C9 C10 C11 -176.6(4) . . . . ?
C1 C9 C14 C13 177.4(4) . . . . ?
C2 C1 C3 C4 -130.1(5) . . . . ?
C2 C1 C3 C8 51.5(7) . . . . ?
C2 C1 C9 C10 41.2(7) . . . . ?
C2 C1 C9 C14 -138.5(5) . . . . ?
C2 C23 C24 C25 -178.9(4) . . . . ?
C2 C23 C28 C27 178.3(4) . . . . ?
C2 C29 C30 C31 -179.0(4) . . . . ?
C2 C29 C34 C33 -176.4(4) . . . . ?
C3 C1 C2 C23 -163.2(4) . . . . ?
C3 C1 C2 C29 14.2(8) . . . . ?
C3 C1 C9 C10 -141.7(5) . . . . ?
C3 C1 C9 C14 38.7(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C3 C8 C7 0.2(7) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C3 -0.2(7) . . . . ?
C8 C3 C4 C5 0.1(7) . . . . ?
C9 C1 C2 C23 13.7(7) . . . . ?
C9 C1 C2 C29 -168.8(4) . . . . ?
C9 C1 C3 C4 52.7(6) . . . . ?
C9 C1 C3 C8 -125.6(4) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C9 C10 C11 C15 179.0(4) . . . . ?
C10 C9 C14 C13 -2.3(7) . . . . ?
C10 C11 C12 O1 179.7(4) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C10 C11 C15 C16 -1.4(6) . . . . ?
C10 C11 C15 C17 -119.1(5) . . . . ?
C10 C11 C15 C18 117.2(5) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C11 C12 C13 C19 -179.8(4) . . . . ?
C12 C11 C15 C16 179.5(5) . . . . ?
C12 C11 C15 C17 61.9(6) . . . . ?
C12 C11 C15 C18 -61.9(6) . . . . ?
C12 C13 C14 C9 0.5(7) . . . . ?
C12 C13 C19 C20 58.6(6) . . . . ?
C12 C13 C19 C21 177.2(4) . . . . ?
C12 C13 C19 C22 -63.9(6) . . . . ?
C14 C9 C10 C11 3.1(7) . . . . ?
C14 C13 C19 C20 -121.9(5) . . . . ?
C14 C13 C19 C21 -3.4(7) . . . . ?
C14 C13 C19 C22 115.6(5) . . . . ?
C15 C11 C12 O1 -1.2(7) . . . . ?
C15 C11 C12 C13 179.0(4) . . . . ?
C19 C13 C14 C9 -179.0(4) . . . . ?
C23 C2 C29 C30 -153.5(4) . . . . ?
C23 C2 C29 C34 22.2(6) . . . . ?
C23 C24 C25 C26 1.4(7) . . . . ?
C24 C23 C28 C27 1.5(7) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 C28 -0.8(8) . . . . ?
C26 C27 C28 C23 0.0(8) . . . . ?
C28 C23 C24 C25 -2.2(7) . . . . ?
C29 C2 C23 C24 56.5(6) . . . . ?
C29 C2 C23 C28 -120.2(5) . . . . ?
C29 C30 C31 C32 -4.1(7) . . . . ?
C29 C30 C31 C35 175.1(4) . . . . ?
C30 C29 C34 C33 -0.5(7) . . . . ?
C30 C31 C32 O2 -179.4(4) . . . . ?
C30 C31 C32 C33 -1.6(7) . . . . ?
C30 C31 C35 C36 4.5(6) . . . . ?
C30 C31 C35 C37 -113.2(5) . . . . ?
C30 C31 C35 C38 122.8(5) . . . . ?
C31 C32 C33 C34 5.7(6) . . . . ?
C31 C32 C33 C39 -170.2(4) . . . . ?
C32 C31 C35 C36 -176.4(4) . . . . ?
C32 C31 C35 C37 66.0(6) . . . . ?
C32 C31 C35 C38 -58.1(6) . . . . ?
C32 C33 C34 C29 -4.6(7) . . . . ?
C32 C33 C39 C40 -64.9(6) . . . . ?
C32 C33 C39 C41 57.9(6) . . . . ?
C32 C33 C39 C42 176.1(4) . . . . ?
C34 C29 C30 C31 5.2(7) . . . . ?
C34 C33 C39 C40 119.2(5) . . . . ?
C34 C33 C39 C41 -117.9(5) . . . . ?
C34 C33 C39 C42 0.3(6) . . . . ?
C35 C31 C32 O2 1.5(7) . . . . ?
C35 C31 C32 C33 179.3(4) . . . . ?
C39 C33 C34 C29 171.4(4) . . . . ?

_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_M16673_0m
_database_code_depnum_ccdc_archive 'CCDC 2522468'
loop_
_audit_author_name
_audit_author_address
'Yan-Bo Wang'
;Henan University
China
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2026-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2025/1
# start Validation Reply Form
_vrf_PLAT420_M16673_0m           
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check
RESPONSE: Checked, no hydrogen bonding acceptor exist in the crystal
 strucuture.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        
4,4'-(1,2-diphenylethane-1,2-diyl)bis(2,6-di-tert-butylphenol)
_chemical_formula_moiety         'C42 H52 O2'
_chemical_formula_sum            'C42 H52 O2'
_chemical_formula_weight         588.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4985(16)
_cell_length_b                   11.7455(17)
_cell_length_c                   14.074(2)
_cell_angle_alpha                79.778(5)
_cell_angle_beta                 77.092(5)
_cell_angle_gamma                77.618(5)
_cell_volume                     1792.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.042
_cell_measurement_theta_min      2.174
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.7857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36220
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.546
_diffrn_reflns_theta_min         1.792
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture_Air'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4772
_reflns_number_total             9008
_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 (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         9008
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.016
_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)+(0.0690P)²+0.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 H2-H42C
 2.2 with sigma of 0.01
 H40A-H2
 2.2 with sigma of 0.01
 H1-H20A
 2.2 with sigma of 0.01
 H21C-H1
 2.2 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C10(H10), C14(H14), C8(H8), C4(H4), C6(H6), C24(H24),
 C7(H7), C28(H28), C25(H25), C5(H5), C26(H26), C27(H27)
3.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C38(H38A,H38B,
 H38C), C18(H18A,H18B,H18C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C),
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O2 O 0.61449(14) 0.90588(12) 0.53998(10) 0.0421(4) Uani 1 1 d D . . . .
O1 O 0.87191(15) 0.77420(14) 0.94436(12) 0.0528(4) Uani 1 1 d D . . . .
C32 C 0.64495(18) 0.79038(15) 0.58270(14) 0.0310(5) Uani 1 1 d . . . . .
C9 C 0.80236(18) 0.49573(15) 0.83295(14) 0.0303(4) Uani 1 1 d . . . . .
C33 C 0.58913(18) 0.75298(16) 0.67992(14) 0.0309(4) Uani 1 1 d . . . . .
C34 C 0.61871(18) 0.63397(16) 0.71415(14) 0.0311(4) Uani 1 1 d . . . . .
H34 H 0.580724 0.605364 0.778519 0.037 Uiso 1 1 calc R U . . .
C2 C 0.73143(18) 0.42891(15) 0.70193(14) 0.0308(4) Uani 1 1 d . . . . .
C3 C 0.78153(18) 0.28296(15) 0.84854(14) 0.0307(4) Uani 1 1 d . . . . .
C30 C 0.75643(19) 0.59681(16) 0.56411(15) 0.0322(5) Uani 1 1 d . . . . .
H30 H 0.812837 0.543058 0.525549 0.039 Uiso 1 1 calc R U . . .
C1 C 0.76967(18) 0.40205(15) 0.78942(14) 0.0307(4) Uani 1 1 d . . . . .
C29 C 0.70131(18) 0.55522(15) 0.65831(14) 0.0307(4) Uani 1 1 d . . . . .
C31 C 0.73175(18) 0.71520(16) 0.52401(14) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.74983(18) 0.51864(16) 0.92815(14) 0.0318(5) Uani 1 1 d . . . . .
H10 H 0.697127 0.469283 0.968122 0.038 Uiso 1 1 calc R U . . .
C14 C 0.88344(18) 0.56489(15) 0.77628(15) 0.0315(5) Uani 1 1 d . . . . .
H14 H 0.922581 0.546926 0.712349 0.038 Uiso 1 1 calc R U . . .
C23 C 0.71367(19) 0.34156(16) 0.64358(14) 0.0320(5) Uani 1 1 d . . . . .
C11 C 0.77168(18) 0.61163(16) 0.96727(15) 0.0332(5) Uani 1 1 d . . . . .
C35 C 0.79545(19) 0.75865(16) 0.41936(15) 0.0361(5) Uani 1 1 d . . . . .
C39 C 0.49943(19) 0.83670(16) 0.74652(15) 0.0340(5) Uani 1 1 d . . . . .
C8 C 0.69587(19) 0.21045(16) 0.86045(15) 0.0348(5) Uani 1 1 d . . . . .
H8 H 0.627687 0.236526 0.829372 0.042 Uiso 1 1 calc R U . . .
C13 C 0.90959(18) 0.65972(16) 0.80967(15) 0.0337(5) Uani 1 1 d . . . . .
C12 C 0.85142(19) 0.68130(16) 0.90555(15) 0.0360(5) Uani 1 1 d . . . . .
C4 C 0.8785(2) 0.24258(16) 0.89733(16) 0.0391(5) Uani 1 1 d . . . . .
H4 H 0.936729 0.291023 0.891890 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8072(2) 0.06164(17) 0.96375(15) 0.0421(6) Uani 1 1 d . . . . .
H6 H 0.816200 -0.013639 1.002310 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7932(2) 0.23459(16) 0.63396(15) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.861560 0.216013 0.665048 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7096(2) 0.10104(17) 0.91711(15) 0.0384(5) Uani 1 1 d . . . . .
H7 H 0.651086 0.052530 0.923947 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6176(2) 0.36689(18) 0.59398(16) 0.0406(5) Uani 1 1 d . . . . .
H28 H 0.563741 0.440356 0.597408 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8967(2) 0.66291(18) 0.37659(16) 0.0442(6) Uani 1 1 d . . . . .
H36A H 0.936195 0.694039 0.310804 0.066 Uiso 1 1 calc R U . . .
H36B H 0.862037 0.595172 0.372163 0.066 Uiso 1 1 calc R U . . .
H36C H 0.956610 0.638287 0.419451 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7147(2) 0.63406(18) 1.07384(16) 0.0390(5) Uani 1 1 d . . . . .
C37 C 0.8558(2) 0.86453(18) 0.41820(16) 0.0435(5) Uani 1 1 d . . . . .
H37A H 0.915475 0.841858 0.461334 0.065 Uiso 1 1 calc R U . . .
H37B H 0.793704 0.930086 0.441583 0.065 Uiso 1 1 calc R U . . .
H37C H 0.896566 0.888816 0.350931 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9953(2) 0.73822(17) 0.74183(16) 0.0415(5) Uani 1 1 d . . . . .
C42 C 0.3845(2) 0.88734(19) 0.70376(17) 0.0445(5) Uani 1 1 d . . . . .
H42A H 0.325067 0.933688 0.750335 0.067 Uiso 1 1 calc R U . . .
H42B H 0.350009 0.822810 0.692193 0.067 Uiso 1 1 calc R U . . .
H42C H 0.405145 0.937873 0.641444 0.067 Uiso 1 1 calc DR U . . .
C25 C 0.7742(2) 0.15514(17) 0.57983(15) 0.0438(6) Uani 1 1 d . . . . .
H25 H 0.828662 0.082207 0.575002 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8915(2) 0.13249(17) 0.95385(17) 0.0455(6) Uani 1 1 d . . . . .
H5 H 0.958849 0.105997 0.985835 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7032(2) 0.79171(19) 0.35090(16) 0.0448(6) Uani 1 1 d . . . . .
H38A H 0.743518 0.820013 0.284526 0.067 Uiso 1 1 calc R U . . .
H38B H 0.637495 0.853843 0.375573 0.067 Uiso 1 1 calc R U . . .
H38C H 0.669667 0.722392 0.348851 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6769(2) 0.18097(18) 0.53297(16) 0.0477(6) Uani 1 1 d . . . . .
H26 H 0.663955 0.125826 0.496303 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6404(2) 0.75920(19) 1.07809(18) 0.0486(6) Uani 1 1 d . . . . .
H18A H 0.693852 0.816640 1.050912 0.073 Uiso 1 1 calc R U . . .
H18B H 0.603426 0.769271 1.146609 0.073 Uiso 1 1 calc R U . . .
H18C H 0.576562 0.771448 1.039462 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5982(2) 0.2873(2) 0.53936(17) 0.0476(6) Uani 1 1 d . . . . .
H27 H 0.531298 0.305986 0.506667 0.057 Uiso 1 1 calc R U . . .
C40 C 0.5589(2) 0.93553(19) 0.76267(18) 0.0475(6) Uani 1 1 d . . . . .
H40A H 0.587465 0.980066 0.698995 0.071 Uiso 1 1 calc DR U . . .
H40B H 0.627784 0.901104 0.795266 0.071 Uiso 1 1 calc R U . . .
H40C H 0.499317 0.988315 0.804025 0.071 Uiso 1 1 calc R U . . .
C41 C 0.4565(2) 0.77209(19) 0.84938(16) 0.0513(6) Uani 1 1 d . . . . .
H41A H 0.402361 0.828443 0.890591 0.077 Uiso 1 1 calc R U . . .
H41B H 0.526942 0.735343 0.879499 0.077 Uiso 1 1 calc R U . . .
H41C H 0.412881 0.711317 0.843571 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6281(2) 0.5490(2) 1.12432(17) 0.0515(6) Uani 1 1 d . . . . .
H16A H 0.563122 0.558549 1.087217 0.077 Uiso 1 1 calc R U . . .
H16B H 0.592780 0.566133 1.191495 0.077 Uiso 1 1 calc R U . . .
H16C H 0.672990 0.467890 1.126466 0.077 Uiso 1 1 calc R U . . .
C17 C 0.8161(2) 0.6146(2) 1.13323(18) 0.0532(6) Uani 1 1 d . . . . .
H17A H 0.868881 0.538370 1.124022 0.080 Uiso 1 1 calc R U . . .
H17B H 0.780105 0.615688 1.203173 0.080 Uiso 1 1 calc R U . . .
H17C H 0.863892 0.677423 1.110372 0.080 Uiso 1 1 calc R U . . .
C22 C 1.0530(3) 0.6881(2) 0.64522(18) 0.0623(7) Uani 1 1 d . . . . .
H22A H 1.099729 0.608988 0.659466 0.093 Uiso 1 1 calc R U . . .
H22B H 1.106946 0.739195 0.603700 0.093 Uiso 1 1 calc R U . . .
H22C H 0.989057 0.684030 0.610733 0.093 Uiso 1 1 calc R U . . .
C21 C 0.9232(2) 0.86135(19) 0.7146(2) 0.0595(7) Uani 1 1 d . . . . .
H21A H 0.858937 0.854857 0.681353 0.089 Uiso 1 1 calc R U . . .
H21B H 0.977703 0.910115 0.670473 0.089 Uiso 1 1 calc R U . . .
H21C H 0.886781 0.897654 0.774425 0.089 Uiso 1 1 calc DR U . . .
C20 C 1.1011(2) 0.7463(2) 0.7891(2) 0.0616(7) Uani 1 1 d . . . . .
H20A H 1.069344 0.785494 0.847976 0.092 Uiso 1 1 calc DR U . . .
H20B H 1.156517 0.791637 0.741951 0.092 Uiso 1 1 calc R U . . .
H20C H 1.144928 0.666959 0.807415 0.092 Uiso 1 1 calc R U . . .
H2 H 0.5761(10) 0.9746(10) 0.5466(7) 0.31(4) Uiso 1 1 d D . . . .
H1 H 0.8872(11) 0.8432(9) 0.9321(7) 0.39(5) Uiso 1 1 d 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
O2 C32 1.388(2) . ?
O2 H2 0.844(10) . ?
O1 C12 1.387(2) . ?
O1 H1 0.846(10) . ?
C32 C33 1.411(3) . ?
C32 C31 1.404(3) . ?
C9 C1 1.499(3) . ?
C9 C10 1.389(3) . ?
C9 C14 1.388(3) . ?
C33 C34 1.390(2) . ?
C33 C39 1.539(3) . ?
C34 H34 0.9500 . ?
C34 C29 1.387(3) . ?
C2 C1 1.362(3) . ?
C2 C29 1.500(2) . ?
C2 C23 1.494(3) . ?
C3 C1 1.491(2) . ?
C3 C8 1.400(3) . ?
C3 C4 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(3) . ?
C30 C31 1.399(2) . ?
C31 C35 1.542(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(3) . ?
C23 C24 1.395(3) . ?
C23 C28 1.388(3) . ?
C11 C12 1.406(3) . ?
C11 C15 1.541(3) . ?
C35 C36 1.532(3) . ?
C35 C37 1.545(3) . ?
C35 C38 1.533(3) . ?
C39 C42 1.534(3) . ?
C39 C40 1.540(3) . ?
C39 C41 1.538(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(3) . ?
C13 C12 1.406(3) . ?
C13 C19 1.546(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C6 C5 1.376(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C7 H7 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.391(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 C18 1.537(3) . ?
C15 C16 1.535(3) . ?
C15 C17 1.537(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 C22 1.533(3) . ?
C19 C21 1.536(3) . ?
C19 C20 1.538(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(3) . ?
C5 H5 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C32 O2 H2 148.1(7) . . ?
C12 O1 H1 145.9(8) . . ?
O2 C32 C33 120.43(17) . . ?
O2 C32 C31 116.47(17) . . ?
C31 C32 C33 123.10(16) . . ?
C10 C9 C1 121.56(17) . . ?
C14 C9 C1 119.80(18) . . ?
C14 C9 C10 118.59(17) . . ?
C32 C33 C39 123.22(16) . . ?
C34 C33 C32 116.42(17) . . ?
C34 C33 C39 120.35(17) . . ?
C33 C34 H34 118.6 . . ?
C29 C34 C33 122.79(18) . . ?
C29 C34 H34 118.6 . . ?
C1 C2 C29 119.64(17) . . ?
C1 C2 C23 125.29(16) . . ?
C23 C2 C29 115.06(16) . . ?
C8 C3 C1 122.51(17) . . ?
C4 C3 C1 119.61(17) . . ?
C4 C3 C8 117.84(17) . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.22(18) . . ?
C31 C30 H30 118.9 . . ?
C2 C1 C9 120.00(16) . . ?
C2 C1 C3 124.56(17) . . ?
C3 C1 C9 115.43(16) . . ?
C34 C29 C2 119.48(17) . . ?
C34 C29 C30 118.65(17) . . ?
C30 C29 C2 121.84(17) . . ?
C32 C31 C35 122.40(16) . . ?
C30 C31 C32 116.71(18) . . ?
C30 C31 C35 120.88(17) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.40(18) . . ?
C11 C10 H10 118.8 . . ?
C9 C14 H14 118.8 . . ?
C9 C14 C13 122.49(19) . . ?
C13 C14 H14 118.8 . . ?
C24 C23 C2 122.29(18) . . ?
C28 C23 C2 120.16(17) . . ?
C28 C23 C24 117.53(18) . . ?
C10 C11 C12 116.61(19) . . ?
C10 C11 C15 121.65(18) . . ?
C12 C11 C15 121.71(17) . . ?
C31 C35 C37 111.71(17) . . ?
C36 C35 C31 111.71(16) . . ?
C36 C35 C37 106.31(18) . . ?
C36 C35 C38 107.23(17) . . ?
C38 C35 C31 109.46(18) . . ?
C38 C35 C37 110.30(17) . . ?
C33 C39 C40 111.28(17) . . ?
C42 C39 C33 110.57(17) . . ?
C42 C39 C40 111.11(17) . . ?
C42 C39 C41 105.88(18) . . ?
C41 C39 C33 111.63(16) . . ?
C41 C39 C40 106.18(18) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.61(19) . . ?
C7 C8 H8 119.7 . . ?
C14 C13 C12 116.67(18) . . ?
C14 C13 C19 120.59(18) . . ?
C12 C13 C19 122.71(17) . . ?
O1 C12 C11 116.41(18) . . ?
O1 C12 C13 120.41(18) . . ?
C13 C12 C11 123.18(17) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.34(19) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C23 C28 H28 119.2 . . ?
C23 C28 C27 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
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 . . ?
C18 C15 C11 111.82(17) . . ?
C16 C15 C11 111.54(17) . . ?
C16 C15 C18 106.75(19) . . ?
C16 C15 C17 107.73(19) . . ?
C17 C15 C11 109.09(18) . . ?
C17 C15 C18 109.81(18) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C19 C13 111.06(17) . . ?
C22 C19 C21 106.9(2) . . ?
C22 C19 C20 106.2(2) . . ?
C21 C19 C13 109.90(18) . . ?
C21 C19 C20 110.59(19) . . ?
C20 C19 C13 112.04(18) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O2 C32 C33 C34 175.51(18) . . . . ?
O2 C32 C33 C39 -4.2(3) . . . . ?
O2 C32 C31 C30 -175.57(17) . . . . ?
O2 C32 C31 C35 3.0(3) . . . . ?
C32 C33 C34 C29 2.0(3) . . . . ?
C32 C33 C39 C42 64.2(2) . . . . ?
C32 C33 C39 C40 -59.7(3) . . . . ?
C32 C33 C39 C41 -178.17(19) . . . . ?
C32 C31 C35 C36 173.00(19) . . . . ?
C32 C31 C35 C37 54.1(3) . . . . ?
C32 C31 C35 C38 -68.4(2) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C9 C10 C11 C15 -178.66(18) . . . . ?
C9 C14 C13 C12 1.3(3) . . . . ?
C9 C14 C13 C19 -176.73(18) . . . . ?
C33 C32 C31 C30 3.9(3) . . . . ?
C33 C32 C31 C35 -177.58(18) . . . . ?
C33 C34 C29 C2 177.92(18) . . . . ?
C33 C34 C29 C30 -0.3(3) . . . . ?
C34 C33 C39 C42 -115.5(2) . . . . ?
C34 C33 C39 C40 120.6(2) . . . . ?
C34 C33 C39 C41 2.1(3) . . . . ?
C2 C23 C24 C25 179.69(18) . . . . ?
C2 C23 C28 C27 -179.7(2) . . . . ?
C3 C8 C7 C6 0.6(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C30 C31 C35 C36 -8.5(3) . . . . ?
C30 C31 C35 C37 -127.4(2) . . . . ?
C30 C31 C35 C38 110.1(2) . . . . ?
C1 C9 C10 C11 -174.73(17) . . . . ?
C1 C9 C14 C13 174.44(17) . . . . ?
C1 C2 C29 C34 -53.8(3) . . . . ?
C1 C2 C29 C30 124.3(2) . . . . ?
C1 C2 C23 C24 -39.7(3) . . . . ?
C1 C2 C23 C28 142.4(2) . . . . ?
C1 C3 C8 C7 -179.12(19) . . . . ?
C1 C3 C4 C5 179.3(2) . . . . ?
C29 C2 C1 C9 -10.7(3) . . . . ?
C29 C2 C1 C3 168.81(18) . . . . ?
C29 C2 C23 C24 141.49(19) . . . . ?
C29 C2 C23 C28 -36.5(3) . . . . ?
C29 C30 C31 C32 -1.9(3) . . . . ?
C29 C30 C31 C35 179.48(18) . . . . ?
C31 C32 C33 C34 -3.9(3) . . . . ?
C31 C32 C33 C39 176.38(18) . . . . ?
C31 C30 C29 C34 0.2(3) . . . . ?
C31 C30 C29 C2 -177.93(18) . . . . ?
C10 C9 C1 C2 126.0(2) . . . . ?
C10 C9 C1 C3 -53.6(3) . . . . ?
C10 C9 C14 C13 -3.1(3) . . . . ?
C10 C11 C12 O1 179.40(18) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C10 C11 C15 C18 -123.5(2) . . . . ?
C10 C11 C15 C16 -4.0(3) . . . . ?
C10 C11 C15 C17 114.8(2) . . . . ?
C14 C9 C1 C2 -51.5(3) . . . . ?
C14 C9 C1 C3 128.95(19) . . . . ?
C14 C9 C10 C11 2.8(3) . . . . ?
C14 C13 C12 O1 -179.72(18) . . . . ?
C14 C13 C12 C11 0.9(3) . . . . ?
C14 C13 C19 C22 -6.5(3) . . . . ?
C14 C13 C19 C21 111.6(2) . . . . ?
C14 C13 C19 C20 -125.1(2) . . . . ?
C23 C2 C1 C9 170.51(19) . . . . ?
C23 C2 C1 C3 -10.0(3) . . . . ?
C23 C2 C29 C34 125.1(2) . . . . ?
C23 C2 C29 C30 -56.8(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C23 C28 C27 C26 -0.8(3) . . . . ?
C39 C33 C34 C29 -178.25(18) . . . . ?
C8 C3 C1 C9 138.8(2) . . . . ?
C8 C3 C1 C2 -40.7(3) . . . . ?
C8 C3 C4 C5 1.7(3) . . . . ?
C12 C11 C15 C18 58.6(3) . . . . ?
C12 C11 C15 C16 178.10(19) . . . . ?
C12 C11 C15 C17 -63.0(2) . . . . ?
C12 C13 C19 C22 175.6(2) . . . . ?
C12 C13 C19 C21 -66.4(3) . . . . ?
C12 C13 C19 C20 57.0(3) . . . . ?
C4 C3 C1 C9 -38.7(3) . . . . ?
C4 C3 C1 C2 141.7(2) . . . . ?
C4 C3 C8 C7 -1.6(3) . . . . ?
C24 C23 C28 C27 2.2(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C7 C6 C5 C4 -0.1(3) . . . . ?
C28 C23 C24 C25 -2.3(3) . . . . ?
C15 C11 C12 O1 -2.6(3) . . . . ?
C15 C11 C12 C13 176.78(19) . . . . ?
C19 C13 C12 O1 -1.7(3) . . . . ?
C19 C13 C12 C11 178.90(19) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C5 C6 C7 C8 0.2(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_m16028_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2522470'
loop_
_audit_author_name
_audit_author_address
'Yan-Bo Wang'
;Henan University
China
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2025-01-18
_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        CYZ-391
_chemical_formula_moiety         'C34 H56 O8 P2'
_chemical_formula_sum            'C34 H56 O8 P2'
_chemical_formula_weight         654.72
_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'
P P 0.1023 0.0942 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.8020(11)
_cell_length_b                   25.802
_cell_length_c                   31.0745(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17916.0(18)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8913
_cell_measurement_temperature    219
_cell_measurement_theta_max      27.700
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.0479
_exptl_absorpt_correction_T_min  0.0177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6372
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      219.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4949
_reflns_number_total             7021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.060
_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)+(0.0433P)²+27.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C015-H01P
 0.96 with sigma of 0.02
 C015-H01Q
 0.96 with sigma of 0.02
 C015-H01R
 0.96 with sigma of 0.02
 C010-H01B
 0.96 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00H(H00H)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00N(H00N)
3.c Idealised Me refined as rotating group:
 C00S(H00B,H00G,H00I), C00T(H00J,H00K,H00L), C00V(H00M,H00O,H00P), C00X(H00T,
 H00U,H00V), C00Y(H00W,H00X,H00Y), C00Z(H00Z,H,HA), C011(H01D,H01E,H01F),
 C012(H01G,H01H,H01I), C014(H01M,H01N,H01O), C016(H01S,H01T,H01U), C017(H01V,
 H01W,H01X), C018(H01Y,HB,HC)
3.d Idealised tetrahedral OH refined as rotating group:
 O008(H008), O00A(H00A)
;
_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
P001 P 0.64806(3) 0.70785(3) 0.35865(2) 0.03363(18) Uani 1 1 d . . . . .
P002 P 0.59235(3) 0.64318(3) 0.46251(2) 0.03633(19) Uani 1 1 d . . . . .
O003 O 0.69282(8) 0.76388(8) 0.33122(6) 0.0396(5) Uani 1 1 d . . . . .
O004 O 0.60516(8) 0.69979(8) 0.48232(6) 0.0439(5) Uani 1 1 d . . . . .
O005 O 0.60712(8) 0.72982(8) 0.37938(6) 0.0399(5) Uani 1 1 d . . . . .
O006 O 0.61883(8) 0.65252(8) 0.33354(6) 0.0420(5) Uani 1 1 d . . . . .
O007 O 0.53998(8) 0.61508(9) 0.42906(6) 0.0455(5) Uani 1 1 d . . . . .
O008 O 0.79963(9) 0.59704(9) 0.54184(7) 0.0461(5) Uani 1 1 d . . . . .
H008 H 0.830414 0.602041 0.529640 0.069 Uiso 1 1 calc GR . . . .
O009 O 0.57178(9) 0.59067(9) 0.49606(7) 0.0480(5) Uani 1 1 d . . . . .
O00A O 0.91587(8) 0.74952(8) 0.34704(8) 0.0520(6) Uani 1 1 d . . . . .
H00A H 0.918725 0.718944 0.345363 0.078 Uiso 1 1 calc GR . . . .
C00B C 0.74899(11) 0.71442(12) 0.38904(8) 0.0324(6) Uani 1 1 d . . . . .
C00C C 0.65336(11) 0.64608(12) 0.43155(9) 0.0343(6) Uani 1 1 d . . . . .
H00C H 0.635457 0.612615 0.410702 0.041 Uiso 1 1 calc R . . . .
C00D C 0.74093(11) 0.67981(12) 0.48332(8) 0.0350(6) Uani 1 1 d . . . . .
H00D H 0.747636 0.719010 0.480913 0.042 Uiso 1 1 calc R . . . .
C00E C 0.75585(12) 0.66803(12) 0.37420(9) 0.0364(6) Uani 1 1 d . . . . .
H00E H 0.722078 0.629464 0.373067 0.044 Uiso 1 1 calc R . . . .
C00F C 0.79829(11) 0.77176(12) 0.38938(9) 0.0351(6) Uani 1 1 d . . . . .
H00F H 0.793779 0.803503 0.399750 0.042 Uiso 1 1 calc R . . . .
C00G C 0.76649(12) 0.61020(12) 0.51357(9) 0.0370(6) Uani 1 1 d . . . . .
C00H C 0.68889(11) 0.70457(12) 0.40520(9) 0.0344(6) Uani 1 1 d . . . . .
H00H H 0.696879 0.738511 0.424282 0.041 Uiso 1 1 calc R . . . .
C00I C 0.69301(11) 0.63434(12) 0.46157(8) 0.0338(6) Uani 1 1 d . . . . .
C00J C 0.85425(11) 0.78372(12) 0.37482(9) 0.0353(6) Uani 1 1 d . . . . .
C00K C 0.77960(11) 0.66993(12) 0.50859(9) 0.0353(6) Uani 1 1 d . . . . .
C00L C 0.85975(11) 0.73440(12) 0.36074(9) 0.0372(6) Uani 1 1 d . . . . .
C00M C 0.83597(12) 0.72373(12) 0.52805(9) 0.0380(6) Uani 1 1 d . . . . .
C00N C 0.68207(12) 0.57597(12) 0.46659(9) 0.0371(6) Uani 1 1 d . . . . .
H00N H 0.649795 0.544794 0.451742 0.044 Uiso 1 1 calc R . . . .
C00O C 0.81073(12) 0.67579(12) 0.36081(9) 0.0372(6) Uani 1 1 d . . . . .
C00P C 0.90795(12) 0.84783(12) 0.37619(10) 0.0406(7) Uani 1 1 d . . . . .
C00Q C 0.71719(12) 0.56240(12) 0.49274(9) 0.0374(6) Uani 1 1 d . . . . .
C00R C 0.81667(13) 0.62078(12) 0.34925(10) 0.0456(7) Uani 1 1 d . . . . .
C00S C 0.89192(12) 0.72830(13) 0.50652(10) 0.0437(7) Uani 1 1 d . . . . .
H00B H 0.893683 0.692325 0.512544 0.065 Uiso 1 1 calc GR . . . .
H00G H 0.927488 0.762817 0.517790 0.065 Uiso 1 1 calc GR . . . .
H00I H 0.889793 0.732621 0.475661 0.065 Uiso 1 1 calc GR . . . .
C00T C 0.83824(13) 0.78324(12) 0.51853(10) 0.0447(7) Uani 1 1 d . . . . .
H00J H 0.838156 0.788670 0.487648 0.067 Uiso 1 1 calc GR . . . .
H00K H 0.874415 0.815951 0.530786 0.067 Uiso 1 1 calc GR . . . .
H00L H 0.803572 0.782678 0.531144 0.067 Uiso 1 1 calc GR . . . .
C00U C 0.70242(13) 0.49686(13) 0.49826(10) 0.0471(7) Uani 1 1 d . . . . .
C00V C 0.95652(13) 0.85067(13) 0.40682(11) 0.0495(8) Uani 1 1 d . . . . .
H00M H 0.939841 0.838304 0.435450 0.074 Uiso 1 1 calc GR . . . .
H00O H 0.989951 0.891328 0.407869 0.074 Uiso 1 1 calc GR . . . .
H00P H 0.970230 0.824149 0.396373 0.074 Uiso 1 1 calc GR . . . .
C00W C 0.83879(16) 0.71874(17) 0.57683(10) 0.0485(8) Uani 1 1 d . . . . .
C00X C 0.56660(13) 0.74038(14) 0.35409(10) 0.0479(8) Uani 1 1 d . . . . .
H00T H 0.545344 0.707588 0.334034 0.072 Uiso 1 1 calc GR . . . .
H00U H 0.589020 0.777514 0.338244 0.072 Uiso 1 1 calc GR . . . .
H00V H 0.538112 0.743145 0.372936 0.072 Uiso 1 1 calc GR . . . .
C00Y C 0.85830(15) 0.61475(14) 0.38186(12) 0.0583(9) Uani 1 1 d . . . . .
H00W H 0.897914 0.649789 0.380174 0.087 Uiso 1 1 calc GR . . . .
H00X H 0.860707 0.579266 0.375268 0.087 Uiso 1 1 calc GR . . . .
H00Y H 0.842490 0.611389 0.410690 0.087 Uiso 1 1 calc GR . . . .
C00Z C 0.83869(15) 0.62445(14) 0.30280(11) 0.0555(9) Uani 1 1 d . . . . .
H00Z H 0.808999 0.623120 0.282982 0.083 Uiso 1 1 calc GR . . . .
H H 0.844851 0.590937 0.297218 0.083 Uiso 1 1 calc GR . . . .
HA H 0.876104 0.661629 0.298888 0.083 Uiso 1 1 calc GR . . . .
C010 C 0.75510(18) 0.48973(16) 0.48164(15) 0.0612(10) Uani 1 1 d D . . . .
C011 C 0.93377(14) 0.86896(14) 0.33120(11) 0.0530(8) Uani 1 1 d . . . . .
H01D H 0.948277 0.843440 0.320008 0.080 Uiso 1 1 calc GR . . . .
H01E H 0.966593 0.909912 0.332664 0.080 Uiso 1 1 calc GR . . . .
H01F H 0.902853 0.866948 0.312348 0.080 Uiso 1 1 calc GR . . . .
C012 C 0.72397(14) 0.75785(15) 0.29442(9) 0.0508(8) Uani 1 1 d . . . . .
H01G H 0.735184 0.791153 0.274922 0.076 Uiso 1 1 calc GR . . . .
H01H H 0.697913 0.720605 0.279624 0.076 Uiso 1 1 calc GR . . . .
H01I H 0.759661 0.757747 0.304114 0.076 Uiso 1 1 calc GR . . . .
C013 C 0.88998(16) 0.89233(14) 0.39343(14) 0.0542(9) Uani 1 1 d . . . . .
C014 C 0.64717(15) 0.45375(13) 0.47206(12) 0.0582(9) Uani 1 1 d . . . . .
H01M H 0.613233 0.457602 0.481006 0.087 Uiso 1 1 calc GR . . . .
H01N H 0.638391 0.413002 0.476877 0.087 Uiso 1 1 calc GR . . . .
H01O H 0.654900 0.463343 0.441717 0.087 Uiso 1 1 calc GR . . . .
C015 C 0.75564(17) 0.56222(15) 0.35175(16) 0.0635(11) Uani 1 1 d D . . . .
C016 C 0.68892(16) 0.47783(15) 0.54564(11) 0.0639(10) Uani 1 1 d . . . . .
H01S H 0.724915 0.500552 0.562639 0.096 Uiso 1 1 calc GR . . . .
H01T H 0.675407 0.435479 0.548139 0.096 Uiso 1 1 calc GR . . . .
H01U H 0.657910 0.485454 0.556053 0.096 Uiso 1 1 calc GR . . . .
C017 C 0.59412(19) 0.60197(19) 0.53980(11) 0.0751(11) Uani 1 1 d . . . . .
H01V H 0.631336 0.601287 0.541099 0.113 Uiso 1 1 calc GR . . . .
H01W H 0.564884 0.571305 0.558640 0.113 Uiso 1 1 calc GR . . . .
H01X H 0.601107 0.640886 0.548970 0.113 Uiso 1 1 calc GR . . . .
C018 C 0.48143(15) 0.6043(2) 0.44017(14) 0.0959(16) Uani 1 1 d . . . . .
H01Y H 0.453558 0.581749 0.417329 0.144 Uiso 1 1 calc GR . . . .
HB H 0.482648 0.642200 0.443935 0.144 Uiso 1 1 calc GR . . . .
HC H 0.468498 0.581616 0.466757 0.144 Uiso 1 1 calc GR . . . .
H01J H 0.8774(14) 0.8847(14) 0.4261(11) 0.056(10) Uiso 1 1 d . . . . .
H01K H 0.9252(16) 0.9318(16) 0.3978(11) 0.068(10) Uiso 1 1 d . . . . .
H01L H 0.8586(14) 0.8918(13) 0.3771(10) 0.046(8) Uiso 1 1 d . . . . .
H01P H 0.7615(16) 0.5287(12) 0.3469(12) 0.083(12) Uiso 1 1 d D . . . .
H01Q H 0.7290(16) 0.5618(18) 0.3293(10) 0.091(15) Uiso 1 1 d D . . . .
H01R H 0.7412(16) 0.5558(16) 0.3819(7) 0.079(12) Uiso 1 1 d D . . . .
H00Q H 0.8065(16) 0.7208(14) 0.5905(11) 0.062(10) Uiso 1 1 d . . . . .
H00R H 0.8740(14) 0.7513(14) 0.5883(10) 0.051(9) Uiso 1 1 d . . . . .
H00S H 0.8399(15) 0.6830(16) 0.5848(11) 0.066(11) Uiso 1 1 d . . . . .
H01A H 0.7925(15) 0.5162(15) 0.4977(10) 0.060(10) Uiso 1 1 d . . . . .
H01B H 0.7430(14) 0.4476(9) 0.4840(11) 0.067(10) Uiso 1 1 d D . . . .
H01C H 0.7626(16) 0.5010(16) 0.4512(12) 0.071(12) 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
P001 O003 1.5750(19) . ?
P001 O005 1.5655(19) . ?
P001 O006 1.4627(19) . ?
P001 C00H 1.816(3) . ?
P002 O004 1.463(2) . ?
P002 O007 1.566(2) . ?
P002 O009 1.577(2) . ?
P002 C00C 1.814(3) . ?
O003 C012 1.450(3) . ?
O005 C00X 1.439(3) . ?
O007 C018 1.435(4) . ?
O008 H008 0.8300 . ?
O008 C00G 1.381(3) . ?
O009 C017 1.448(4) . ?
O00A H00A 0.8300 . ?
O00A C00L 1.366(3) . ?
C00B C00E 1.374(4) . ?
C00B C00F 1.387(4) . ?
C00B C00H 1.526(3) . ?
C00C H00C 0.9900 . ?
C00C C00H 1.551(4) . ?
C00C C00I 1.523(4) . ?
C00D H00D 0.9400 . ?
C00D C00I 1.382(4) . ?
C00D C00K 1.390(4) . ?
C00E H00E 0.9400 . ?
C00E C00O 1.391(4) . ?
C00F H00F 0.9400 . ?
C00F C00J 1.393(4) . ?
C00G C00K 1.412(4) . ?
C00G C00Q 1.410(4) . ?
C00H H00H 0.9900 . ?
C00I C00N 1.396(4) . ?
C00J C00L 1.418(4) . ?
C00J C00P 1.538(4) . ?
C00K C00M 1.546(4) . ?
C00L C00O 1.405(4) . ?
C00M C00S 1.541(4) . ?
C00M C00T 1.536(4) . ?
C00M C00W 1.526(4) . ?
C00N H00N 0.9400 . ?
C00N C00Q 1.386(4) . ?
C00O C00R 1.544(4) . ?
C00P C00V 1.546(4) . ?
C00P C011 1.527(4) . ?
C00P C013 1.534(4) . ?
C00Q C00U 1.546(4) . ?
C00R C00Y 1.540(5) . ?
C00R C00Z 1.537(4) . ?
C00R C015 1.546(4) . ?
C00S H00B 0.9700 . ?
C00S H00G 0.9700 . ?
C00S H00I 0.9700 . ?
C00T H00J 0.9700 . ?
C00T H00K 0.9700 . ?
C00T H00L 0.9700 . ?
C00U C010 1.548(5) . ?
C00U C014 1.532(4) . ?
C00U C016 1.536(5) . ?
C00V H00M 0.9700 . ?
C00V H00O 0.9700 . ?
C00V H00P 0.9700 . ?
C00W H00Q 0.96(3) . ?
C00W H00R 0.95(3) . ?
C00W H00S 0.97(4) . ?
C00X H00T 0.9700 . ?
C00X H00U 0.9700 . ?
C00X H00V 0.9700 . ?
C00Y H00W 0.9700 . ?
C00Y H00X 0.9700 . ?
C00Y H00Y 0.9700 . ?
C00Z H00Z 0.9700 . ?
C00Z H 0.9700 . ?
C00Z HA 0.9700 . ?
C010 H01A 0.99(3) . ?
C010 H01B 0.972(18) . ?
C010 H01C 0.98(4) . ?
C011 H01D 0.9700 . ?
C011 H01E 0.9700 . ?
C011 H01F 0.9700 . ?
C012 H01G 0.9700 . ?
C012 H01H 0.9700 . ?
C012 H01I 0.9700 . ?
C013 H01J 1.05(3) . ?
C013 H01K 0.98(4) . ?
C013 H01L 0.95(3) . ?
C014 H01M 0.9700 . ?
C014 H01N 0.9700 . ?
C014 H01O 0.9700 . ?
C015 H01P 0.963(18) . ?
C015 H01Q 0.977(18) . ?
C015 H01R 0.992(18) . ?
C016 H01S 0.9700 . ?
C016 H01T 0.9700 . ?
C016 H01U 0.9700 . ?
C017 H01V 0.9700 . ?
C017 H01W 0.9700 . ?
C017 H01X 0.9700 . ?
C018 H01Y 0.9700 . ?
C018 HB 0.9700 . ?
C018 HC 0.9700 . ?

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
O003 P001 C00H 107.31(11) . . ?
O005 P001 O003 102.01(10) . . ?
O005 P001 C00H 101.61(11) . . ?
O006 P001 O003 113.00(11) . . ?
O006 P001 O005 117.46(11) . . ?
O006 P001 C00H 114.05(12) . . ?
O004 P002 O007 116.98(12) . . ?
O004 P002 O009 113.00(12) . . ?
O004 P002 C00C 115.07(12) . . ?
O007 P002 O009 101.50(11) . . ?
O007 P002 C00C 101.38(11) . . ?
O009 P002 C00C 107.36(12) . . ?
C012 O003 P001 121.31(18) . . ?
C00X O005 P001 121.98(18) . . ?
C018 O007 P002 120.7(2) . . ?
C00G O008 H008 109.5 . . ?
C017 O009 P002 121.3(2) . . ?
C00L O00A H00A 109.5 . . ?
C00E C00B C00F 118.8(2) . . ?
C00E C00B C00H 121.9(2) . . ?
C00F C00B C00H 119.3(2) . . ?
P002 C00C H00C 107.1 . . ?
C00H C00C P002 113.49(18) . . ?
C00H C00C H00C 107.1 . . ?
C00I C00C P002 108.81(18) . . ?
C00I C00C H00C 107.1 . . ?
C00I C00C C00H 112.8(2) . . ?
C00I C00D H00D 118.7 . . ?
C00I C00D C00K 122.7(3) . . ?
C00K C00D H00D 118.7 . . ?
C00B C00E H00E 118.7 . . ?
C00B C00E C00O 122.7(2) . . ?
C00O C00E H00E 118.7 . . ?
C00B C00F H00F 119.0 . . ?
C00B C00F C00J 122.0(2) . . ?
C00J C00F H00F 119.0 . . ?
O008 C00G C00K 119.9(2) . . ?
O008 C00G C00Q 118.4(2) . . ?
C00Q C00G C00K 121.6(2) . . ?
P001 C00H H00H 107.8 . . ?
C00B C00H P001 107.15(18) . . ?
C00B C00H C00C 113.1(2) . . ?
C00B C00H H00H 107.8 . . ?
C00C C00H P001 113.05(18) . . ?
C00C C00H H00H 107.8 . . ?
C00D C00I C00C 122.4(2) . . ?
C00D C00I C00N 118.3(2) . . ?
C00N C00I C00C 119.3(2) . . ?
C00F C00J C00L 117.3(2) . . ?
C00F C00J C00P 120.4(2) . . ?
C00L C00J C00P 122.2(2) . . ?
C00D C00K C00G 117.4(2) . . ?
C00D C00K C00M 119.7(2) . . ?
C00G C00K C00M 122.8(2) . . ?
O00A C00L C00J 114.0(2) . . ?
O00A C00L C00O 124.3(2) . . ?
C00O C00L C00J 121.7(2) . . ?
C00S C00M C00K 108.9(2) . . ?
C00T C00M C00K 111.8(2) . . ?
C00T C00M C00S 105.9(2) . . ?
C00W C00M C00K 112.1(2) . . ?
C00W C00M C00S 110.8(2) . . ?
C00W C00M C00T 107.2(3) . . ?
C00I C00N H00N 118.9 . . ?
C00Q C00N C00I 122.2(3) . . ?
C00Q C00N H00N 118.9 . . ?
C00E C00O C00L 117.3(2) . . ?
C00E C00O C00R 119.9(2) . . ?
C00L C00O C00R 122.6(2) . . ?
C00J C00P C00V 109.9(2) . . ?
C011 C00P C00J 110.9(2) . . ?
C011 C00P C00V 110.4(2) . . ?
C011 C00P C013 107.1(3) . . ?
C013 C00P C00J 111.6(2) . . ?
C013 C00P C00V 106.9(3) . . ?
C00G C00Q C00U 121.8(2) . . ?
C00N C00Q C00G 117.8(2) . . ?
C00N C00Q C00U 120.4(2) . . ?
C00O C00R C015 111.5(2) . . ?
C00Y C00R C00O 109.6(3) . . ?
C00Y C00R C015 106.8(3) . . ?
C00Z C00R C00O 111.4(2) . . ?
C00Z C00R C00Y 111.7(3) . . ?
C00Z C00R C015 105.8(3) . . ?
C00M C00S H00B 109.5 . . ?
C00M C00S H00G 109.5 . . ?
C00M C00S H00I 109.5 . . ?
H00B C00S H00G 109.5 . . ?
H00B C00S H00I 109.5 . . ?
H00G C00S H00I 109.5 . . ?
C00M C00T H00J 109.5 . . ?
C00M C00T H00K 109.5 . . ?
C00M C00T H00L 109.5 . . ?
H00J C00T H00K 109.5 . . ?
H00J C00T H00L 109.5 . . ?
H00K C00T H00L 109.5 . . ?
C00Q C00U C010 110.0(3) . . ?
C014 C00U C00Q 111.5(2) . . ?
C014 C00U C010 106.9(3) . . ?
C014 C00U C016 107.3(3) . . ?
C016 C00U C00Q 110.4(3) . . ?
C016 C00U C010 110.7(3) . . ?
C00P C00V H00M 109.5 . . ?
C00P C00V H00O 109.5 . . ?
C00P C00V H00P 109.5 . . ?
H00M C00V H00O 109.5 . . ?
H00M C00V H00P 109.5 . . ?
H00O C00V H00P 109.5 . . ?
C00M C00W H00Q 111(2) . . ?
C00M C00W H00R 111.4(19) . . ?
C00M C00W H00S 111(2) . . ?
H00Q C00W H00R 105(3) . . ?
H00Q C00W H00S 112(3) . . ?
H00R C00W H00S 106(3) . . ?
O005 C00X H00T 109.5 . . ?
O005 C00X H00U 109.5 . . ?
O005 C00X H00V 109.5 . . ?
H00T C00X H00U 109.5 . . ?
H00T C00X H00V 109.5 . . ?
H00U C00X H00V 109.5 . . ?
C00R C00Y H00W 109.5 . . ?
C00R C00Y H00X 109.5 . . ?
C00R C00Y H00Y 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
H00W C00Y H00Y 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
C00R C00Z H00Z 109.5 . . ?
C00R C00Z H 109.5 . . ?
C00R C00Z HA 109.5 . . ?
H00Z C00Z H 109.5 . . ?
H00Z C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?
C00U C010 H01A 111.0(19) . . ?
C00U C010 H01B 107(2) . . ?
C00U C010 H01C 110(2) . . ?
H01A C010 H01B 113(3) . . ?
H01A C010 H01C 107(3) . . ?
H01B C010 H01C 108(3) . . ?
C00P C011 H01D 109.5 . . ?
C00P C011 H01E 109.5 . . ?
C00P C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
O003 C012 H01G 109.5 . . ?
O003 C012 H01H 109.5 . . ?
O003 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00P C013 H01J 112.1(17) . . ?
C00P C013 H01K 111(2) . . ?
C00P C013 H01L 112.1(18) . . ?
H01J C013 H01K 96(3) . . ?
H01J C013 H01L 109(2) . . ?
H01K C013 H01L 116(3) . . ?
C00U C014 H01M 109.5 . . ?
C00U C014 H01N 109.5 . . ?
C00U C014 H01O 109.5 . . ?
H01M C014 H01N 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C00R C015 H01P 109(2) . . ?
C00R C015 H01Q 110(2) . . ?
C00R C015 H01R 109(2) . . ?
H01P C015 H01Q 108(3) . . ?
H01P C015 H01R 102(3) . . ?
H01Q C015 H01R 118(3) . . ?
C00U C016 H01S 109.5 . . ?
C00U C016 H01T 109.5 . . ?
C00U C016 H01U 109.5 . . ?
H01S C016 H01T 109.5 . . ?
H01S C016 H01U 109.5 . . ?
H01T C016 H01U 109.5 . . ?
O009 C017 H01V 109.5 . . ?
O009 C017 H01W 109.5 . . ?
O009 C017 H01X 109.5 . . ?
H01V C017 H01W 109.5 . . ?
H01V C017 H01X 109.5 . . ?
H01W C017 H01X 109.5 . . ?
O007 C018 H01Y 109.5 . . ?
O007 C018 HB 109.5 . . ?
O007 C018 HC 109.5 . . ?
H01Y C018 HB 109.5 . . ?
H01Y C018 HC 109.5 . . ?
HB C018 HC 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 584 51 ' '
2 0.000 0.000 0.500 113 11 ' '
3 0.025 0.297 0.564 13 1 ' '
4 0.037 0.395 0.231 12 1 ' '
5 0.062 0.692 0.103 14 1 ' '
6 0.333 0.667 0.667 575 50 ' '
7 0.333 0.667 0.167 112 11 ' '
8 0.271 0.975 0.564 13 1 ' '
9 0.296 0.271 0.436 13 1 ' '
10 0.308 0.370 0.103 12 1 ' '
11 0.359 0.963 0.231 12 1 ' '
12 0.370 0.062 0.897 12 1 ' '
13 0.395 0.359 0.769 11 0 ' '
14 0.667 0.333 0.333 575 50 ' '
15 0.667 0.333 0.833 111 11 ' '
16 0.604 0.641 0.231 11 0 ' '
17 0.630 0.938 0.103 12 1 ' '
18 0.641 0.037 0.769 12 1 ' '
19 0.692 0.630 0.897 12 1 ' '
20 0.703 0.729 0.564 13 1 ' '
21 0.729 0.025 0.436 13 1 ' '
22 0.938 0.308 0.897 14 1 ' '
23 0.963 0.605 0.769 12 1 ' '
24 0.975 0.703 0.436 13 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
