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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_HOF-ZSTU-5a
_database_code_depnum_ccdc_archive 'CCDC 2425853'
loop_
_audit_author_name
_audit_author_address
'Junkuo Gao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C48 H34 O8), 2[CH3OH]'
_chemical_formula_sum            'C50 H42 O10'
_chemical_formula_weight         802.83
_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 0.0181 0.0091 '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 0.0492 0.0322 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.5872(7)
_cell_length_b                   14.1035(5)
_cell_length_c                   25.9503(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4972.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36319
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.353
_diffrn_reflns_theta_min         4.712
_diffrn_ambient_temperature      293.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_collimation    '0.5 mm double- pinhole'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1897
_reflns_number_total             4488
_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       'SAINT V8.40B (Bruker-AXS, 2016)'
_computing_data_collection       'APEX4 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker-AXS, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     1072
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.075
_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)+(0.2400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3132
_refine_ls_wR_factor_ref         0.3795
_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
 C8A-C5A = C2A-C1A = C16A-C10A = C22A-C19A
 1.5 with sigma of 0.01
 O2A-C1A = O3A-C22A
 1.33 with sigma of 0.01
 O2B-C1B = O3B-C22B
 1.33 with sigma of 0.01
 C12A-C12A_$1 = C15A-C14A = C14A-C13A
 1.39 with sigma of 0.001
 O4A-C22A = O1A-C1A
 1.25 with sigma of 0.01
 C12B-C12B_$1 = C15B-C14B = C14B-C13B
 1.39 with sigma of 0.001
 C2B-C1B = C8B-C5B = C16B-C10B = C22B-C19B
 1.5 with sigma of 0.01
 O1B-C1B = O4B-C22B
 1.25 with sigma of 0.01
 C24B-C4A = C23A-C21A
 1.54 with sigma of 0.01
 C23B-C17B = C24A-C6B
 1.54 with sigma of 0.01
3. Restrained planarity
 C14A, C15A, C10A, C9A, C8A, C13A, C12A, C11A
 with sigma of 0.001
 C10B, C8B, C13B, C12B, C11B, C14B, C15B, C9B
 with sigma of 0.001
 C19A, C20A, C21A, C16A, C17A, C18A, C23A
 with sigma of 0.001
 C5A, C6A, C7A, C2A, C3A, C4A, C24B
 with sigma of 0.001
 C19B, C20B, C21B, C16B, C17B, C18B, C23B
 with sigma of 0.001
 C5B, C6B, C7B, C2B, C3B, C4B, C24A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.05 and sigma
for terminal atoms of 0.05 within 2A
Uanis(C17B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C14B)
\\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C3B) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.03
Uanis(C16B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.03
Uanis(C9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(C12A) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
5. Others
 Sof(O1B)=Sof(O3B)=Sof(H3B)=Sof(O2B)=Sof(H2B)=Sof(O4B)=Sof(C19B)=Sof(C20B)=
 Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C16B)=Sof(C17B)=Sof(C18B)=Sof(H18B)=
 Sof(C22B)=Sof(C10B)=Sof(C9B)=Sof(H9B)=Sof(C8B)=Sof(C13B)=Sof(C12B)=Sof(C11B)=
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=
 Sof(C2B)=Sof(C3B)=Sof(H3BA)=Sof(C4B)=Sof(H4B)=Sof(C1B)=Sof(C24A)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(O1A)=Sof(O3A)=Sof(H3A)=Sof(O2A)=Sof(H2A)=Sof(O4A)=Sof(C19A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C22A)=Sof(C10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(C13A)=Sof(C12A)=Sof(C11A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(C1A)=Sof(C23A)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=FVAR(1)
6.a Riding coordinates:
 O2B(H2B), O3A(H3A), O2A(H2A)
6.b Aromatic/amide H refined with riding coordinates:
 C20B(H20B), C21B(H21B), C18B(H18B), C9B(H9B), C14B(H14B), C15B(H15B),
 C7B(H7B), C3B(H3BA), C4B(H4B), C20A(H20A), C17A(H17A), C18A(H18A), C9A(H9A),
 C14A(H14A), C15A(H15A), C6A(H6A), C7A(H7A), C3A(H3AA)
6.c Fitted hexagon refined as free rotating group:
 C19B(C20B,C21B,C16B,C17B,C18B), C10B(C9B,C8B,C13B,C12B,C11B), C5B(C6B,C7B,C2B,
 C3B,C4B), C19A(C20A,C21A,C16A,C17A,C18A), C10A(C9A,C8A,C13A,C12A,C11A),
 C5A(C6A,C7A,C2A,C3A,C4A)
6.d Idealised Me refined as rotating group:
 C23A(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C24A(H24A,H24B,H24C), C23B(H23A,
 H23B,H23C)
6.e Idealised tetrahedral OH refined as rotating group:
 O3B(H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1B O 0.1729(18) 0.837(3) 0.2508(18) 0.171(7) Uani 0.404(5) 1 d D U P A 2
O3B O 0.7590(15) 0.0146(8) 0.3088(8) 0.143(4) Uani 0.404(5) 1 d D U P A 2
H3B H 0.763933 -0.040081 0.319238 0.214 Uiso 0.404(5) 1 calc R U P A 2
O2B O 0.330(3) 0.878(2) 0.2412(15) 0.160(6) Uani 0.404(5) 1 d D U P A 2
H2B H 0.305539 0.908233 0.217727 0.240 Uiso 0.404(5) 1 d R U P A 2
O4B O 0.607(3) -0.015(2) 0.2864(10) 0.172(7) Uani 0.404(5) 1 d D U P A 2
C19B C 0.6156(11) 0.1205(7) 0.3364(5) 0.146(5) Uani 0.404(5) 1 d DG U P A 2
C20B C 0.6796(9) 0.1963(10) 0.3437(4) 0.142(4) Uani 0.404(5) 1 d G U P A 2
H20B H 0.744574 0.191845 0.332765 0.171 Uiso 0.404(5) 1 calc R U P A 2
C21B C 0.6464(11) 0.2786(8) 0.3675(5) 0.164(5) Uani 0.404(5) 1 d G U P A 2
H21B H 0.689179 0.329302 0.372394 0.197 Uiso 0.404(5) 1 calc R U P A 2
C16B C 0.5493(12) 0.2853(7) 0.3839(4) 0.150(5) Uani 0.404(5) 1 d DG U P A 2
C17B C 0.4853(9) 0.2095(9) 0.3766(4) 0.180(6) Uani 0.404(5) 1 d DG U P A 2
C18B C 0.5185(10) 0.1272(8) 0.3528(4) 0.184(6) Uani 0.404(5) 1 d G U P A 2
H18B H 0.475702 0.076491 0.347915 0.221 Uiso 0.404(5) 1 calc R U P A 2
C22B C 0.6654(17) 0.040(2) 0.3090(15) 0.168(8) Uani 0.404(5) 1 d D U P A 2
C10B C 0.5144(4) 0.3809(4) 0.4064(2) 0.194(7) Uani 0.404(5) 1 d DG U P A 2
C9B C 0.4656(5) 0.4400(5) 0.37203(11) 0.128(3) Uani 0.404(5) 1 d G U P A 2
H9B H 0.459439 0.422531 0.337623 0.154 Uiso 0.404(5) 1 calc R U P A 2
C8B C 0.4259(4) 0.5253(4) 0.38906(12) 0.105(3) Uani 0.404(5) 1 d DG U P A 2
C13B C 0.4351(3) 0.5514(4) 0.44048(14) 0.124(3) Uani 0.404(5) 1 d DG U P A 2
C12B C 0.4840(5) 0.4923(5) 0.47486(9) 0.146(5) Uani 0.404(5) 1 d DG U P A 2
C11B C 0.5236(5) 0.4070(4) 0.4578(2) 0.203(8) Uani 0.404(5) 1 d G U P A 2
C14B C 0.3953(4) 0.6368(4) 0.4573(4) 0.107(3) Uani 0.404(5) 1 d D U P A 2
H14B H 0.362575 0.676650 0.434462 0.128 Uiso 0.404(5) 1 calc R U P A 2
C15B C 0.4054(6) 0.6615(7) 0.5089(3) 0.121(3) Uani 0.404(5) 1 d D U P A 2
H15B H 0.373635 0.713681 0.523166 0.146 Uiso 0.404(5) 1 calc R U P A 2
C5B C 0.3870(8) 0.5960(7) 0.3489(4) 0.127(5) Uani 0.404(5) 1 d DG U P A 2
C6B C 0.4451(7) 0.6727(8) 0.3345(4) 0.138(4) Uani 0.404(5) 1 d DG U P A 2
C7B C 0.4049(9) 0.7458(8) 0.3054(6) 0.150(5) Uani 0.404(5) 1 d G U P A 2
H7B H 0.443781 0.797112 0.295783 0.181 Uiso 0.404(5) 1 calc R U P A 2
C2B C 0.3067(9) 0.7422(10) 0.2906(6) 0.121(4) Uani 0.404(5) 1 d DG U P A 2
C3B C 0.2486(7) 0.6654(10) 0.3049(5) 0.146(5) Uani 0.404(5) 1 d G U P A 2
H3BA H 0.182846 0.663011 0.295021 0.176 Uiso 0.404(5) 1 calc R U P A 2
C4B C 0.2887(8) 0.5924(8) 0.3341(4) 0.137(4) Uani 0.404(5) 1 d G U P A 2
H4B H 0.249860 0.541048 0.343682 0.164 Uiso 0.404(5) 1 calc R U P A 2
C1B C 0.2613(16) 0.822(2) 0.2612(15) 0.150(8) Uani 0.404(5) 1 d D U P A 2
O1A O 0.2060(12) 0.8266(16) 0.2485(11) 0.171(5) Uani 0.596(5) 1 d D U P A 1
O3A O 0.7680(14) 0.0470(6) 0.3045(8) 0.188(5) Uani 0.596(5) 1 d D U P A 1
H3A H 0.790760 -0.000788 0.291085 0.283 Uiso 0.596(5) 1 d R U P A 1
O2A O 0.3548(18) 0.9033(14) 0.2439(11) 0.169(5) Uani 0.596(5) 1 d D U P A 1
H2A H 0.323619 0.943084 0.227684 0.253 Uiso 0.596(5) 1 d R U P A 1
O4A O 0.6152(18) -0.0319(11) 0.3013(7) 0.182(6) Uani 0.596(5) 1 d D U P A 1
C19A C 0.6422(7) 0.1271(5) 0.3355(3) 0.134(3) Uani 0.596(5) 1 d DG U P A 1
C20A C 0.7068(5) 0.1914(7) 0.3579(3) 0.159(4) Uani 0.596(5) 1 d G U P A 1
H20A H 0.773873 0.178206 0.358941 0.191 Uiso 0.596(5) 1 calc R U P A 1
C21A C 0.6712(7) 0.2754(5) 0.3788(2) 0.170(4) Uani 0.596(5) 1 d DG U P A 1
C16A C 0.5711(8) 0.2951(4) 0.3773(3) 0.140(3) Uani 0.596(5) 1 d DG U P A 1
C17A C 0.5065(6) 0.2308(6) 0.3548(3) 0.166(3) Uani 0.596(5) 1 d G U P A 1
H17A H 0.439419 0.244012 0.353824 0.200 Uiso 0.596(5) 1 calc R U P A 1
C18A C 0.5420(7) 0.1468(5) 0.3339(3) 0.164(4) Uani 0.596(5) 1 d G U P A 1
H18A H 0.498816 0.103806 0.318907 0.197 Uiso 0.596(5) 1 calc R U P A 1
C22A C 0.6725(14) 0.0358(10) 0.3103(8) 0.159(6) Uani 0.596(5) 1 d D U P A 1
C10A C 0.5316(3) 0.3870(3) 0.40132(12) 0.139(3) Uani 0.596(5) 1 d DG U P A 1
C9A C 0.5009(3) 0.4585(4) 0.36814(4) 0.142(3) Uani 0.596(5) 1 d G U P A 1
H9A H 0.499438 0.447756 0.332786 0.170 Uiso 0.596(5) 1 calc R U P A 1
C8A C 0.4725(3) 0.5460(3) 0.38779(11) 0.125(2) Uani 0.596(5) 1 d DG U P A 1
C13A C 0.4748(2) 0.5620(2) 0.44063(13) 0.135(2) Uani 0.596(5) 1 d DG U P A 1
C12A C 0.5054(3) 0.4905(3) 0.47382(4) 0.138(3) Uani 0.596(5) 1 d DG U P A 1
C11A C 0.5339(3) 0.4030(3) 0.45417(10) 0.134(3) Uani 0.596(5) 1 d G U P A 1
C14A C 0.44585(19) 0.6502(3) 0.4591(3) 0.128(2) Uani 0.596(5) 1 d D U P A 1
H14A H 0.425515 0.697304 0.436333 0.154 Uiso 0.596(5) 1 calc R U P A 1
C15A C 0.4476(2) 0.6675(5) 0.5118(3) 0.140(3) Uani 0.596(5) 1 d D U P A 1
H15A H 0.435905 0.728513 0.523874 0.168 Uiso 0.596(5) 1 calc R U P A 1
C5A C 0.4241(6) 0.6148(5) 0.3493(3) 0.126(3) Uani 0.596(5) 1 d DG U P A 1
C6A C 0.4818(6) 0.6898(6) 0.3321(4) 0.177(5) Uani 0.596(5) 1 d G U P A 1
H6A H 0.547313 0.694284 0.342289 0.212 Uiso 0.596(5) 1 calc R U P A 1
C7A C 0.4417(7) 0.7582(6) 0.2998(4) 0.168(4) Uani 0.596(5) 1 d G U P A 1
H7A H 0.480255 0.808353 0.288284 0.201 Uiso 0.596(5) 1 calc R U P A 1
C2A C 0.3438(7) 0.7515(8) 0.2846(4) 0.139(4) Uani 0.596(5) 1 d DG U P A 1
C3A C 0.2861(6) 0.6765(8) 0.3018(3) 0.145(3) Uani 0.596(5) 1 d G U P A 1
H3AA H 0.220631 0.672042 0.291616 0.174 Uiso 0.596(5) 1 calc R U P A 1
C4A C 0.3263(6) 0.6082(5) 0.3341(3) 0.149(4) Uani 0.596(5) 1 d DG U P A 1
C1A C 0.2966(11) 0.8311(12) 0.2562(8) 0.142(5) Uani 0.596(5) 1 d D U P A 1
C23A C 0.7439(7) 0.3416(6) 0.4024(3) 0.190(4) Uani 0.596(5) 1 d D U P A 1
H23D H 0.735839 0.341763 0.439128 0.285 Uiso 0.596(5) 1 calc R U P A 1
H23E H 0.733373 0.404378 0.389231 0.285 Uiso 0.596(5) 1 calc R U P A 1
H23F H 0.809393 0.321212 0.393945 0.285 Uiso 0.596(5) 1 calc R U P A 1
C24B C 0.2597(8) 0.5256(7) 0.3525(4) 0.218(5) Uani 0.596(5) 1 d D U P A 1
H24D H 0.290715 0.466218 0.344546 0.327 Uiso 0.596(5) 1 calc R U P A 1
H24E H 0.197293 0.529155 0.335228 0.327 Uiso 0.596(5) 1 calc R U P A 1
H24F H 0.249807 0.530306 0.389015 0.327 Uiso 0.596(5) 1 calc R U P A 1
C24A C 0.5559(9) 0.6844(12) 0.3489(5) 0.221(7) Uani 0.404(5) 1 d D U P A 2
H24A H 0.563396 0.737220 0.371884 0.332 Uiso 0.404(5) 1 calc R U P A 2
H24B H 0.593517 0.695455 0.318168 0.332 Uiso 0.404(5) 1 calc R U P A 2
H24C H 0.578877 0.627710 0.365444 0.332 Uiso 0.404(5) 1 calc R U P A 2
C23B C 0.3796(10) 0.2144(14) 0.3939(5) 0.264(9) Uani 0.404(5) 1 d D U P A 2
H23A H 0.374445 0.255929 0.423074 0.396 Uiso 0.404(5) 1 calc R U P A 2
H23B H 0.357486 0.152144 0.403349 0.396 Uiso 0.404(5) 1 calc R U P A 2
H23C H 0.339605 0.238225 0.366293 0.396 Uiso 0.404(5) 1 calc R U P A 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
O1B C1B 1.249(10) . ?
O3B H3B 0.8200 . ?
O3B C22B 1.320(9) . ?
O2B H2B 0.8200 . ?
O2B C1B 1.328(10) . ?
O4B C22B 1.252(10) . ?
C19B C20B 1.3900 . ?
C19B C18B 1.3900 . ?
C19B C22B 1.502(10) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B C10B 1.544(8) . ?
C17B C18B 1.3900 . ?
C17B C23B 1.506(10) . ?
C18B H18B 0.9300 . ?
C10B C9B 1.3900 . ?
C10B C11B 1.3900 . ?
C9B H9B 0.9300 . ?
C9B C8B 1.3900 . ?
C8B C13B 1.3900 . ?
C8B C5B 1.537(7) . ?
C13B C12B 1.3900 . ?
C13B C14B 1.3902(10) . ?
C12B C12B 1.3922(11) 5_666 ?
C12B C11B 1.3900 . ?
C11B C15B 1.616(11) 5_666 ?
C14B H14B 0.9300 . ?
C14B C15B 1.3897(11) . ?
C15B H15B 0.9300 . ?
C5B C6B 1.3900 . ?
C5B C4B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B C24A 1.560(9) . ?
C7B H7B 0.9300 . ?
C7B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C1B 1.495(10) . ?
C3B H3BA 0.9300 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
O1A C1A 1.248(9) . ?
O3A H3A 0.8200 . ?
O3A C22A 1.316(9) . ?
O2A H2A 0.8200 . ?
O2A C1A 1.328(9) . ?
O4A C22A 1.255(9) . ?
C19A C20A 1.3900 . ?
C19A C18A 1.3900 . ?
C19A C22A 1.501(8) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A C16A 1.3900 . ?
C21A C23A 1.490(8) . ?
C16A C17A 1.3900 . ?
C16A C10A 1.534(5) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C10A C9A 1.3900 . ?
C10A C11A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.3900 . ?
C8A C13A 1.3900 . ?
C8A C5A 1.540(5) . ?
C13A C12A 1.3900 . ?
C13A C14A 1.3905(10) . ?
C12A C12A 1.3930(10) 5_666 ?
C12A C11A 1.3900 . ?
C11A C15A 1.353(8) 5_666 ?
C14A H14A 0.9300 . ?
C14A C15A 1.3896(11) . ?
C15A H15A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A C4A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C1A 1.488(8) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.3900 . ?
C4A C24B 1.549(8) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C23B H23A 0.9600 . ?
C23B H23B 0.9600 . ?
C23B H23C 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
C22B O3B H3B 109.5 . . ?
C1B O2B H2B 107.9 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B C22B 111.4(15) . . ?
C18B C19B C22B 128.6(15) . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C16B C21B C20B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C21B C16B C10B 117.7(10) . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C10B 122.1(10) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B C23B 121.3(11) . . ?
C18B C17B C23B 118.7(11) . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
O3B C22B C19B 129.8(19) . . ?
O4B C22B O3B 116(2) . . ?
O4B C22B C19B 114(2) . . ?
C9B C10B C16B 115.3(6) . . ?
C9B C10B C11B 120.0 . . ?
C11B C10B C16B 124.6(6) . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C8B C13B 120.0 . . ?
C9B C8B C5B 118.6(6) . . ?
C13B C8B C5B 120.7(6) . . ?
C8B C13B C14B 119.7(5) . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B C14B 120.2(5) . . ?
C11B C12B C13B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B C13B 118.8(7) . . ?
C15B C14B H14B 120.6 . . ?
C11B C15B H15B 122.5 5_666 . ?
C14B C15B H15B 122.5 . . ?
C6B C5B C8B 119.4(7) . . ?
C6B C5B C4B 120.0 . . ?
C4B C5B C8B 119.6(7) . . ?
C5B C6B C24A 124.5(9) . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C24A 115.5(9) . . ?
C6B C7B H7B 120.0 . . ?
C2B C7B C6B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
C7B C2B C3B 120.0 . . ?
C7B C2B C1B 120.6(13) . . ?
C3B C2B C1B 119.3(13) . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
O1B C1B O2B 120(3) . . ?
O1B C1B C2B 129(3) . . ?
O2B C1B C2B 111(2) . . ?
C22A O3A H3A 108.8 . . ?
C1A O2A H2A 109.9 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A C22A 124.7(10) . . ?
C18A C19A C22A 115.3(10) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C23A 117.6(7) . . ?
C16A C21A C20A 120.0 . . ?
C16A C21A C23A 122.4(7) . . ?
C21A C16A C17A 120.0 . . ?
C21A C16A C10A 120.0(7) . . ?
C17A C16A C10A 120.0(7) . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
O3A C22A C19A 102.5(12) . . ?
O4A C22A O3A 133.0(13) . . ?
O4A C22A C19A 124.4(13) . . ?
C9A C10A C16A 117.7(4) . . ?
C9A C10A C11A 120.0 . . ?
C11A C10A C16A 122.0(4) . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A C5A 116.1(4) . . ?
C13A C8A C9A 120.0 . . ?
C13A C8A C5A 123.1(4) . . ?
C8A C13A C12A 120.0 . . ?
C8A C13A C14A 118.6(4) . . ?
C12A C13A C14A 121.4(4) . . ?
C13A C12A C12A 115.6(6) . 5_666 ?
C11A C12A C13A 120.0 . . ?
C11A C12A C12A 124.0(6) . 5_666 ?
C12A C11A C10A 120.0 . . ?
C15A C11A C10A 121.9(4) 5_666 . ?
C15A C11A C12A 117.6(4) 5_666 . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.4(5) . . ?
C15A C14A H14A 120.3 . . ?
C11A C15A C14A 121.2(6) 5_666 . ?
C11A C15A H15A 119.4 5_666 . ?
C14A C15A H15A 119.4 . . ?
C6A C5A C8A 116.6(5) . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A C8A 123.3(5) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C7A C2A C3A 120.0 . . ?
C7A C2A C1A 120.1(9) . . ?
C3A C2A C1A 119.3(9) . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C5A C4A C24B 121.5(6) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C24B 118.5(6) . . ?
O1A C1A O2A 126.0(16) . . ?
O1A C1A C2A 117.8(14) . . ?
O2A C1A C2A 116.1(15) . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C4A C24B H24D 109.5 . . ?
C4A C24B H24E 109.5 . . ?
C4A C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C6B C24A H24A 109.5 . . ?
C6B C24A H24B 109.5 . . ?
C6B C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C17B C23B H23A 109.5 . . ?
C17B C23B H23B 109.5 . . ?
C17B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.566 -0.127 0.000 615.0 52.9 '4 CH3OH'
2 -0.216 -0.140 0.500 615.0 52.9 '4 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_HOF-ZSTU-5a         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The high wR2 value is mainly caused by the presence of disordered 
molecules in the structure. Attempts to model the disorder were made, 
but some residual electron density could not be fully resolved. 
The disorder was handled using appropriate constraints and restraints 
during refinement. We confirm that the main framework of the structure 
is well-defined and reliable, and the high wR2 value is primarily 
due to the unresolved solvent regions.
;
####################################################################### 
# 
# 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_hof_zstu_5
_database_code_depnum_ccdc_archive 'CCDC 2425854'
loop_
_audit_author_name
_audit_author_address
'Junkuo Gao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19.5 O6, C20 H14.5 O2, 2(C6 H12)'
_chemical_formula_sum            'C60 H58 O8'
_chemical_formula_weight         907.06
_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 0.0181 0.0091 '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 0.0492 0.0322 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.9347(7)
_cell_length_b                   14.1589(5)
_cell_length_c                   25.2455(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5338.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7672
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_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    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35521
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.396
_diffrn_reflns_theta_min         4.586
_diffrn_ambient_temperature      180.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_collimation    '0.5 mm double- pinhole'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2688
_reflns_number_total             4750
_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-AXS, 2016)'
_computing_data_collection       'APEX4 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker-AXS, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00031(11)
_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   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     3611
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1477
_refine_ls_restrained_S_all      0.850
_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)+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2725
_refine_ls_wR_factor_ref         0.2872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C9B-C14B = C15B-C14B
 1.39 with sigma of 0.001
 C9A-C14A = C15A-C14A
 1.39 with sigma of 0.001
 C22A-C19A = C16A-C11A = C8A-C5A = C2A-C1A = C22B-C19B = C16B-C11B = C8B-C5B =
 C2B-C1B
 1.5 with sigma of 0.01
 C23A-C17A = C23B-C17B = C6A-C24A = C6B-C24
 1.54 with sigma of 0.01
 O1A-C1A = O1B-C1B = O4B-C22A = O4A-C22B
 1.25 with sigma of 0.01
 O3B-C22A = O3A-C22B = O2B-C1B = O2A-C1A
 1.33 with sigma of 0.01
 C26-C25 = C27-C26 = C28-C27 = C29-C28 = C30-C29 = C30-C25
 1.54 with sigma of 0.001
 C13A-C13A_$1 = C13B-C13B_$1
 1.39 with sigma of 0.001
 C22B-C18B \\sim C22A-C20A \\sim C22B-C20B \\sim C22A-C18A \\sim C7A-C1A \\sim
C3B-C1B \\sim C3A-C1A ~
 C7B-C1B
 with sigma of 0.02
 O2A-C2A \\sim O1B-C2B \\sim O1A-C2A \\sim O2B-C2B \\sim O3A-C19B \\sim
O4B-C19A \\sim O4A-C19B \\sim O3B-
 C19A
 with sigma of 0.02
3. Restrained planarity
 C12A, C13A, C9A, C14A, C15A, C12A_$1, C13A_$1, C9A_$1, C14A_$1, C15A_$1
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.03 and sigma
for terminal atoms of 0.03 within 3.8A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.03 and sigma
for terminal atoms of 0.03
5. Others
 Fixed Sof: O1B(0.75) O2B(0.75) H2B(0.75) O3A(0.75) H3A(0.75) O4A(0.75)
 C1B(0.75) C2B(0.75) C3B(0.75) H3B(0.75) C4B(0.75) H4B(0.75) C5B(0.75)
 C6B(0.75) C7B(0.75) H7B(0.75) C13B(0.5) C9B(0.5) C8B(0.5) C10B(0.5) H10B(0.5)
 C11B(0.5) C12B(0.5) C14B(0.5) H14B(0.5) C15B(0.5) H15B(0.5) C19B(0.5)
 C20B(0.5) H20B(0.5) C21B(0.5) H21B(0.5) C16B(0.5) C17B(0.5) C18B(0.5)
 H18B(0.5) C22B(0.75) C23B(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) O2A(0.25) H2A(0.25) O1A(0.25) O4B(0.25)
 O3B(0.25) H3BA(0.25) C1A(0.25) C6A(0.25) C5A(0.25) C4A(0.25) H4A(0.25)
 C3A(0.25) H3AA(0.25) C2A(0.25) C7A(0.25) H7A(0.25) C8A(0.5) C10A(0.5)
 H10A(0.5) C11A(0.5) C12A(0.5) C13A(0.5) C9A(0.5) C14A(0.5) H14A(0.5) C15A(0.5)
 H15A(0.5) C16A(0.5) C21A(0.5) H21A(0.5) C20A(0.5) H20A(0.5) C19A(0.5)
 C18A(0.5) H18A(0.5) C17A(0.5) C22A(0.25) C23A(0.5) H23D(0.5) H23E(0.5)
 H23F(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C28(H28A,
 H28B), C27(H27A,H27B)
6.b Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C7B(H7B), C10B(H10B), C14B(H14B), C15B(H15B), C20B(H20B),
 C21B(H21B), C18B(H18B), C4A(H4A), C3A(H3AA), C7A(H7A), C10A(H10A), C14A(H14A),
 C15A(H15A), C21A(H21A), C20A(H20A), C18A(H18A)
6.c Fitted hexagon refined as free rotating group:
 C2B(C3B,C4B,C5B,C6B,C7B), C13B(C9B,C8B,C10B,C11B,C12B), C19B(C20B,C21B,C16B,
 C17B,C18B), C6A(C5A,C4A,C3A,C2A,C7A), C8A(C10A,C11A,C12A,C13A,C9A), C16A(C21A,
 C20A,C19A,C18A,C17A)
6.d Idealised Me refined as rotating group:
 C23B(H23A,H23B,H23C), C24(H24A,H24B,H24C), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F)
6.e Idealised tetrahedral OH refined as rotating group:
 O2B(H2B), O3A(H3A), O2A(H2A), O3B(H3BA)
;
_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
O1B O 0.2448(5) 0.0496(4) 0.2984(3) 0.108(2) Uani 0.75 1 d D U P A 1
O2B O 0.3892(5) -0.0091(5) 0.2878(4) 0.113(3) Uani 0.75 1 d D U P A 1
H2B H 0.362565 -0.058207 0.277736 0.170 Uiso 0.75 1 calc R U P A 1
O3A O 0.7838(8) 0.8581(9) 0.2592(5) 0.132(4) Uani 0.75 1 d D U P A 1
H3A H 0.808960 0.908058 0.269286 0.198 Uiso 0.75 1 calc R U P A 1
O4A O 0.6450(9) 0.9329(7) 0.2584(4) 0.131(3) Uani 0.75 1 d D U P A 1
C1B C 0.3294(6) 0.0544(5) 0.3037(4) 0.100(3) Uani 0.75 1 d D U P A 1
C2B C 0.3723(4) 0.1432(3) 0.3238(3) 0.093(2) Uani 0.75 1 d DG U P A 1
C3B C 0.4641(4) 0.1580(4) 0.3276(3) 0.106(3) Uani 0.75 1 d DG U P A 1
H3B H 0.504522 0.111041 0.315360 0.127 Uiso 0.75 1 calc R U P A 1
C4B C 0.4966(4) 0.2416(5) 0.3491(3) 0.102(3) Uani 0.75 1 d G U P A 1
H4B H 0.559360 0.251686 0.351648 0.123 Uiso 0.75 1 calc R U P A 1
C5B C 0.4374(5) 0.3103(4) 0.3670(3) 0.091(2) Uani 0.75 1 d DG U P A 1
C6B C 0.3456(5) 0.2955(3) 0.3632(3) 0.091(2) Uani 0.75 1 d DG U P A 1
C7B C 0.3130(3) 0.2119(4) 0.3417(3) 0.096(2) Uani 0.75 1 d DG U P A 1
H7B H 0.250306 0.201801 0.339159 0.115 Uiso 0.75 1 calc R U P A 1
C13B C 0.4996(6) 0.4908(6) 0.47294(7) 0.075(3) Uani 0.5 1 d DG U P A 1
C9B C 0.4678(6) 0.4088(6) 0.44922(19) 0.078(3) Uani 0.5 1 d DG U P A 1
C8B C 0.4685(6) 0.4002(5) 0.3944(2) 0.081(3) Uani 0.5 1 d DG U P A 1
C10B C 0.5011(7) 0.4735(7) 0.36325(5) 0.090(3) Uani 0.5 1 d G U P A 1
H10B H 0.501573 0.467616 0.325767 0.108 Uiso 0.5 1 calc R U P A 1
C11B C 0.5329(7) 0.5555(6) 0.3870(2) 0.089(3) Uani 0.5 1 d DG U P A 1
C12B C 0.5321(6) 0.5642(5) 0.4418(2) 0.084(3) Uani 0.5 1 d G U P A 1
C14B C 0.4348(9) 0.3342(8) 0.4792(6) 0.082(3) Uani 0.5 1 d D U P A 1
H14B H 0.413083 0.276884 0.464464 0.099 Uiso 0.5 1 calc R U P A 1
C15B C 0.4373(11) 0.3528(16) 0.5333(6) 0.084(4) Uani 0.5 1 d D U P A 1
H15B H 0.415948 0.304198 0.555910 0.100 Uiso 0.5 1 calc R U P A 1
C19B C 0.6499(8) 0.7848(9) 0.2981(8) 0.104(4) Uani 0.5 1 d DG U P A 1
C20B C 0.5606(8) 0.7889(9) 0.3135(7) 0.103(4) Uani 0.5 1 d DG U P A 1
H20B H 0.525577 0.842875 0.305166 0.123 Uiso 0.5 1 calc R U P A 1
C21B C 0.5226(8) 0.7139(10) 0.3410(7) 0.096(3) Uani 0.5 1 d G U P A 1
H21B H 0.461577 0.716676 0.351516 0.116 Uiso 0.5 1 calc R U P A 1
C16B C 0.5739(10) 0.6349(9) 0.3531(7) 0.083(3) Uani 0.5 1 d DG U P A 1
C17B C 0.6631(10) 0.6308(9) 0.3377(8) 0.101(3) Uani 0.5 1 d DG U P A 1
C18B C 0.7012(8) 0.7058(10) 0.3102(8) 0.107(4) Uani 0.5 1 d DG U P A 1
H18B H 0.762168 0.702989 0.299692 0.129 Uiso 0.5 1 calc R U P A 1
C22B C 0.6953(8) 0.8643(8) 0.2685(6) 0.115(4) Uani 0.75 1 d D U P A 1
C23B C 0.7297(10) 0.5527(9) 0.3509(6) 0.119(3) Uani 0.5 1 d D U P A 1
H23A H 0.727618 0.539396 0.388982 0.179 Uiso 0.5 1 calc R U P A 1
H23B H 0.790171 0.573043 0.341098 0.179 Uiso 0.5 1 calc R U P A 1
H23C H 0.714048 0.495511 0.331119 0.179 Uiso 0.5 1 calc R U P A 1
C24 C 0.2787(8) 0.3642(7) 0.3851(5) 0.097(3) Uani 0.5 1 d D U P A 1
H24A H 0.285937 0.368704 0.423623 0.145 Uiso 0.5 1 calc R U P A 1
H24B H 0.217982 0.342341 0.376893 0.145 Uiso 0.5 1 calc R U P A 1
H24C H 0.288357 0.426449 0.369148 0.145 Uiso 0.5 1 calc R U P A 1
O2A O 0.2181(12) 0.0881(14) 0.2867(11) 0.106(5) Uani 0.25 1 d D U P B 2
H2A H 0.198754 0.032878 0.282491 0.159 Uiso 0.25 1 calc R U P B 2
O1A O 0.3502(17) 0.0149(14) 0.2802(11) 0.107(5) Uani 0.25 1 d D U P B 2
O4B O 0.7984(16) 0.842(2) 0.2477(15) 0.098(5) Uani 0.25 1 d D U P B 2
O3B O 0.664(2) 0.9161(15) 0.2441(11) 0.094(5) Uani 0.25 1 d D U P B 2
H3BA H 0.692550 0.966935 0.243499 0.140 Uiso 0.25 1 calc R U P B 2
C1A C 0.3061(13) 0.0857(16) 0.2938(14) 0.104(5) Uani 0.25 1 d D U P B 2
C6A C 0.4826(10) 0.2269(15) 0.3661(9) 0.097(4) Uani 0.25 1 d DG U P B 2
C5A C 0.4391(14) 0.3129(12) 0.3727(10) 0.089(4) Uani 0.25 1 d DG U P B 2
C4A C 0.3508(15) 0.3232(9) 0.3563(10) 0.097(4) Uani 0.25 1 d G U P B 2
H4A H 0.321097 0.381972 0.360766 0.116 Uiso 0.25 1 calc R U P B 2
C3A C 0.3060(11) 0.2476(11) 0.3332(10) 0.103(4) Uani 0.25 1 d DG U P B 2
H3AA H 0.245689 0.254642 0.322017 0.123 Uiso 0.25 1 calc R U P B 2
C2A C 0.3495(11) 0.1616(10) 0.3266(10) 0.100(4) Uani 0.25 1 d DG U P B 2
C7A C 0.4378(10) 0.1512(11) 0.3430(9) 0.100(4) Uani 0.25 1 d DG U P B 2
H7A H 0.467562 0.092464 0.338536 0.120 Uiso 0.25 1 calc R U P B 2
C8A C 0.48485(19) 0.3973(4) 0.39628(15) 0.087(3) Uani 0.5 1 d DG U P B 2
C10A C 0.5207(2) 0.4675(5) 0.36418(4) 0.086(3) Uani 0.5 1 d G U P B 2
H10A H 0.525961 0.457569 0.327097 0.103 Uiso 0.5 1 calc R U P B 2
C11A C 0.54898(18) 0.5523(4) 0.38635(11) 0.083(3) Uani 0.5 1 d DG U P B 2
C12A C 0.54133(19) 0.5669(4) 0.44061(13) 0.076(3) Uani 0.5 1 d G U P B 2
C13A C 0.5054(2) 0.4967(5) 0.47270(2) 0.072(3) Uani 0.5 1 d DG U P B 2
C9A C 0.47720(18) 0.4119(5) 0.45054(14) 0.083(3) Uani 0.5 1 d DG U P B 2
C14A C 0.4413(2) 0.3418(8) 0.4828(6) 0.087(3) Uani 0.5 1 d D U P B 2
H14A H 0.423427 0.285761 0.465032 0.105 Uiso 0.5 1 calc R U P B 2
C15A C 0.4279(6) 0.3421(14) 0.5373(6) 0.082(4) Uani 0.5 1 d D U P B 2
H15A H 0.402932 0.291640 0.557165 0.099 Uiso 0.5 1 calc R U P B 2
C16A C 0.5925(10) 0.6233(10) 0.3480(7) 0.087(3) Uani 0.5 1 d DG U P B 2
C21A C 0.6822(9) 0.6185(9) 0.3336(7) 0.091(3) Uani 0.5 1 d G U P B 2
H21A H 0.717228 0.565323 0.343470 0.109 Uiso 0.5 1 calc R U P B 2
C20A C 0.7207(8) 0.6916(10) 0.3047(7) 0.096(3) Uani 0.5 1 d DG U P B 2
H20A H 0.782045 0.688342 0.294882 0.115 Uiso 0.5 1 calc R U P B 2
C19A C 0.6695(9) 0.7694(8) 0.2903(7) 0.094(3) Uani 0.5 1 d DG U P B 2
C18A C 0.5798(9) 0.7742(9) 0.3048(7) 0.101(3) Uani 0.5 1 d DG U P B 2
H18A H 0.544842 0.827409 0.294895 0.121 Uiso 0.5 1 calc R U P B 2
C17A C 0.5413(8) 0.7011(10) 0.3336(7) 0.097(3) Uani 0.5 1 d DG U P B 2
C22A C 0.7166(16) 0.8467(19) 0.2605(18) 0.096(5) Uani 0.25 1 d D U P B 2
C23A C 0.4432(8) 0.7122(9) 0.3519(6) 0.107(3) Uani 0.5 1 d D U P B 2
H23D H 0.413533 0.650524 0.351256 0.160 Uiso 0.5 1 calc R U P B 2
H23E H 0.411873 0.755688 0.328047 0.160 Uiso 0.5 1 calc R U P B 2
H23F H 0.441981 0.737563 0.388029 0.160 Uiso 0.5 1 calc R U P B 2
C24A C 0.5854(9) 0.2346(10) 0.3755(6) 0.120(3) Uani 0.5 1 d D U P B 2
H24D H 0.610125 0.284354 0.352827 0.180 Uiso 0.5 1 calc R U P B 2
H24E H 0.613904 0.174229 0.366922 0.180 Uiso 0.5 1 calc R U P B 2
H24F H 0.596705 0.250214 0.412733 0.180 Uiso 0.5 1 calc R U P B 2
C30 C 0.7316(11) 0.3481(9) 0.5019(5) 0.257(6) Uani 1 1 d D U . . .
H30A H 0.666730 0.333564 0.501769 0.309 Uiso 1 1 calc R U . . .
H30B H 0.765125 0.290935 0.512673 0.309 Uiso 1 1 calc R U . . .
C25 C 0.7627(8) 0.3835(9) 0.4472(5) 0.226(5) Uani 1 1 d D U . . .
H25A H 0.718386 0.430343 0.434558 0.272 Uiso 1 1 calc R U . . .
H25B H 0.760722 0.329340 0.422430 0.272 Uiso 1 1 calc R U . . .
C26 C 0.8562(8) 0.4286(9) 0.4432(6) 0.236(5) Uani 1 1 d D U . . .
H26A H 0.867364 0.447779 0.406108 0.284 Uiso 1 1 calc R U . . .
H26B H 0.901985 0.381167 0.453063 0.284 Uiso 1 1 calc R U . . .
C29 C 0.7524(9) 0.4317(9) 0.5389(5) 0.233(5) Uani 1 1 d D U . . .
H29A H 0.745055 0.408730 0.575712 0.280 Uiso 1 1 calc R U . . .
H29B H 0.705401 0.479854 0.533007 0.280 Uiso 1 1 calc R U . . .
C28 C 0.8433(9) 0.4828(11) 0.5361(5) 0.252(6) Uani 1 1 d D U . . .
H28A H 0.890904 0.439647 0.548816 0.303 Uiso 1 1 calc R U . . .
H28B H 0.842066 0.538310 0.559939 0.303 Uiso 1 1 calc R U . . .
C27 C 0.8659(10) 0.5155(9) 0.4795(5) 0.253(6) Uani 1 1 d D U . . .
H27A H 0.824260 0.566040 0.468216 0.304 Uiso 1 1 calc R U . . .
H27B H 0.927795 0.540287 0.477967 0.304 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
O1B C1B 1.272(8) . ?
O2B H2B 0.8400 . ?
O2B C1B 1.330(8) . ?
O3A H3A 0.8400 . ?
O3A C22B 1.345(8) . ?
O4A C22B 1.254(8) . ?
C1B C2B 1.499(6) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C5B C8B 1.521(6) . ?
C6B C7B 1.3900 . ?
C6B C24 1.501(8) . ?
C7B H7B 0.9500 . ?
C13B C13B 1.3909(11) 5_666 ?
C13B C9B 1.3900 . ?
C13B C12B 1.3900 . ?
C9B C8B 1.3900 . ?
C9B C14B 1.3906(11) . ?
C8B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.538(7) . ?
C12B C15B 1.41(2) 5_666 ?
C14B H14B 0.9500 . ?
C14B C15B 1.3898(11) . ?
C15B H15B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B C18B 1.3900 . ?
C19B C22B 1.511(7) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B C23B 1.523(9) . ?
C18B H18B 0.9500 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2A H2A 0.8400 . ?
O2A C1A 1.327(10) . ?
O1A C1A 1.248(10) . ?
O4B C22A 1.266(10) . ?
O3B H3BA 0.8400 . ?
O3B C22A 1.327(10) . ?
C1A C2A 1.504(8) . ?
C6A C5A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A C24A 1.556(10) . ?
C5A C4A 1.3900 . ?
C5A C8A 1.501(8) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3AA 0.9500 . ?
C3A C2A 1.3900 . ?
C2A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C8A C10A 1.3900 . ?
C8A C9A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.539(7) . ?
C12A C13A 1.3900 . ?
C12A C15A 1.48(2) 5_666 ?
C13A C13A 1.3909(11) 5_666 ?
C13A C9A 1.3900 . ?
C9A C14A 1.3905(11) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3898(11) . ?
C15A H15A 0.9500 . ?
C16A C21A 1.3900 . ?
C16A C17A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C19A 1.3900 . ?
C19A C18A 1.3900 . ?
C19A C22A 1.503(8) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.3900 . ?
C17A C23A 1.544(9) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C25 1.5399(11) . ?
C30 C29 1.5398(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5400(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5400(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.5401(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.5401(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
C1B O2B H2B 109.5 . . ?
C22B O3A H3A 109.5 . . ?
O1B C1B O2B 126.8(7) . . ?
O1B C1B C2B 120.3(6) . . ?
O2B C1B C2B 112.5(6) . . ?
C3B C2B C1B 124.8(4) . . ?
C3B C2B C7B 120.0 . . ?
C7B C2B C1B 115.2(4) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C8B 122.6(6) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C8B 117.3(6) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B C24 122.3(6) . . ?
C7B C6B C24 117.6(6) . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C9B C13B C13B 125.6(9) . 5_666 ?
C9B C13B C12B 120.0 . . ?
C12B C13B C13B 114.4(9) . 5_666 ?
C13B C9B C8B 120.0 . . ?
C13B C9B C14B 121.4(9) . . ?
C8B C9B C14B 118.6(9) . . ?
C9B C8B C5B 121.6(6) . . ?
C10B C8B C5B 118.3(6) . . ?
C10B C8B C9B 120.0 . . ?
C8B C10B H10B 120.0 . . ?
C8B C10B C11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B C16B 120.4(9) . . ?
C12B C11B C16B 119.5(9) . . ?
C13B C12B C15B 118.9(9) . 5_666 ?
C11B C12B C13B 120.0 . . ?
C11B C12B C15B 121.1(9) . 5_666 ?
C9B C14B H14B 123.8 . . ?
C15B C14B C9B 112.4(13) . . ?
C15B C14B H14B 123.8 . . ?
C12B C15B H15B 116.4 5_666 . ?
C14B C15B C12B 127.2(16) . 5_666 ?
C14B C15B H15B 116.4 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B C22B 122.5(6) . . ?
C18B C19B C22B 117.5(6) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C21B C16B C11B 119.4(9) . . ?
C17B C16B C11B 120.5(9) . . ?
C17B C16B C21B 120.0 . . ?
C16B C17B C23B 126.5(9) . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B C23B 113.4(9) . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
O3A C22B C19B 118.6(8) . . ?
O4A C22B O3A 127.1(9) . . ?
O4A C22B C19B 114.1(7) . . ?
C17B C23B H23A 109.5 . . ?
C17B C23B H23B 109.5 . . ?
C17B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C6B C24 H24A 109.5 . . ?
C6B C24 H24B 109.5 . . ?
C6B C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1A O2A H2A 109.5 . . ?
C22A O3B H3BA 109.5 . . ?
O2A C1A C2A 118.9(11) . . ?
O1A C1A O2A 120.5(16) . . ?
O1A C1A C2A 119.8(12) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C24A 112.4(13) . . ?
C7A C6A C24A 126.4(13) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C8A 122.2(14) . . ?
C4A C5A C8A 117.8(14) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C3A C2A C1A 119.3(8) . . ?
C7A C2A C1A 119.9(7) . . ?
C7A C2A C3A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A C6A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C10A C8A C5A 120.9(11) . . ?
C10A C8A C9A 120.0 . . ?
C9A C8A C5A 118.2(11) . . ?
C8A C10A H10A 120.0 . . ?
C8A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C16A 116.1(8) . . ?
C12A C11A C16A 123.9(9) . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C9A 120.0 . . ?
C8A C9A C14A 120.2(8) . . ?
C13A C9A C8A 120.0 . . ?
C13A C9A C14A 119.8(8) . . ?
C9A C14A H14A 115.4 . . ?
C15A C14A C9A 129.3(14) . . ?
C15A C14A H14A 115.4 . . ?
C12A C15A H15A 125.3 5_666 . ?
C14A C15A H15A 125.3 . . ?
C21A C16A C11A 122.7(8) . . ?
C21A C16A C17A 120.0 . . ?
C17A C16A C11A 116.7(8) . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A C22A 116.9(6) . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A C22A 123.1(6) . . ?
C19A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C16A C17A C23A 121.6(9) . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A C23A 118.3(9) . . ?
O4B C22A O3B 122.6(19) . . ?
O4B C22A C19A 122.5(13) . . ?
O3B C22A C19A 114.6(12) . . ?
C17A C23A H23D 109.5 . . ?
C17A C23A H23E 109.5 . . ?
C17A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C6A C24A H24D 109.5 . . ?
C6A C24A H24E 109.5 . . ?
C6A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H30A C30 H30B 109.0 . . ?
C25 C30 H30A 111.1 . . ?
C25 C30 H30B 111.1 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C29 C30 C25 103.5(12) . . ?
C30 C25 H25A 107.8 . . ?
C30 C25 H25B 107.8 . . ?
C30 C25 C26 117.9(13) . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 H25A 107.8 . . ?
C26 C25 H25B 107.8 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 112.2(12) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C30 C29 H29A 107.1 . . ?
C30 C29 H29B 107.1 . . ?
C30 C29 C28 120.7(14) . . ?
H29A C29 H29B 106.8 . . ?
C28 C29 H29A 107.1 . . ?
C28 C29 H29B 107.1 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C29 C28 C27 112.1(12) . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C26 C27 C28 106.9(12) . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT340_hof_zstu_5          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01817 Ang.  
RESPONSE: The low bond precision on C-C bonds is attributed to the poor 
quality of the crystal used for data collection. Despite multiple 
attempts to grow better crystals, the diffraction data remained weak, 
resulting in higher uncertainties in the refinement. However, 
the structural model is consistent with the chemical expectations, 
and the key features of the structure are well-supported by the data. 
We believe the reported structure is valid, even though the bond 
precision is lower than ideal
;
# end Validation Reply Form

####################################################################### 
# 
# 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_RTC2H6@HOF_ZSTU_5a
_database_code_depnum_ccdc_archive 'CCDC 2425858'
loop_
_audit_author_name
_audit_author_address
'Junkuo Gao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H34 O8), 0.8(C2 H6)'
_chemical_formula_sum            'C98 H74 O16'
_chemical_formula_weight         1507.57
_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 0.0181 0.0091 '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 0.0492 0.0322 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.444(3)
_cell_length_b                   14.142(3)
_cell_length_c                   25.861(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4917.0(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1063
_cell_measurement_temperature    273.0
_cell_measurement_theta_max      44.47
_cell_measurement_theta_min      20.37
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38486
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        58.916
_diffrn_reflns_theta_max         58.916
_diffrn_reflns_theta_min         4.745
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1722
_reflns_number_total             3513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0155(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      0.990
_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)+(0.1712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2661
_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
 C40-C36
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H00J(0.4) H00L(0.6) H00M(0.6) H00N(0.4) C36(0.2) H36A(0.2)
 H36B(0.2) H36C(0.2) C40(0.2) H40A(0.2) H40B(0.2) H40C(0.2) C0AA(0.6) H0AA(0.6)
 H0AB(0.6) H0AC(0.6) C4(0.4) H4A(0.4) H4B(0.4) H4C(0.4) C1AA(0.6) H1AA(0.6)
 H1AB(0.6) H1AC(0.6) C2(0.4) H2A(0.4) H2B(0.4) H2C(0.4)
6.a Riding coordinates:
 C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C0AA(H0AA,H0AB,H0AC), C4(H4A,H4B,
 H4C), C1AA(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C)
6.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P)
6.c Idealised tetrahedral OH refined as rotating group:
 O002(H002), O004(H004)
;
_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
O001 O 0.8095(3) 0.8214(2) 0.24518(12) 0.1885(13) Uani 1 1 d . . . . .
O002 O 0.3925(3) -0.0307(2) 0.29948(14) 0.2040(13) Uani 1 1 d . . . . .
H002 H 0.362416 -0.077162 0.288702 0.306 Uiso 1 1 calc R U . . .
O003 O 0.2385(3) 0.0232(2) 0.30976(12) 0.1982(14) Uani 1 1 d . . . . .
O004 O 0.6573(3) 0.8858(2) 0.24034(11) 0.1956(13) Uani 1 1 d . . . . .
H004 H 0.687140 0.925840 0.223419 0.293 Uiso 1 1 calc R U . . .
C005 C 0.3298(5) 0.0320(3) 0.31482(15) 0.1678(16) Uani 1 1 d . . . . .
C006 C 0.5925(5) 0.6019(3) 0.34745(13) 0.1650(16) Uani 1 1 d . . . . .
C007 C 0.3707(5) 0.1176(3) 0.33822(13) 0.1624(15) Uani 1 1 d . . . . .
C008 C 0.4411(5) 0.2856(3) 0.38055(13) 0.1643(16) Uani 1 1 d . . . . .
C009 C 0.6731(5) 0.7427(3) 0.28490(13) 0.1617(15) Uani 1 1 d . . . . .
C00A C 0.5453(3) 0.5553(2) 0.43759(11) 0.1791(17) Uani 1 1 d . . . . .
C00B C 0.5172(3) 0.4452(3) 0.36859(12) 0.1843(18) Uani 1 1 d . . . . .
H00B H 0.520760 0.430735 0.333561 0.221 Uiso 1 1 calc R U . . .
C00C C 0.4768(4) 0.3786(2) 0.40199(12) 0.1775(17) Uani 1 1 d . . . . .
C00D C 0.7299(4) 0.6672(3) 0.29931(15) 0.1796(16) Uani 1 1 d . . . . .
H00D H 0.795531 0.662924 0.288219 0.216 Uiso 1 1 calc R U . . .
C00E C 0.5519(3) 0.5312(2) 0.38494(12) 0.1752(16) Uani 1 1 d . . . . .
C00F C 0.5773(4) 0.6450(2) 0.45747(12) 0.1886(19) Uani 1 1 d . . . . .
H00F H 0.603845 0.689594 0.434929 0.226 Uiso 1 1 calc R U . . .
C00G C 0.5766(5) 0.7448(3) 0.29845(15) 0.1938(18) Uani 1 1 d . . . . .
H00G H 0.536174 0.793928 0.286998 0.233 Uiso 1 1 calc R U . . .
C00H C 0.4700(3) 0.3998(2) 0.45532(11) 0.1727(16) Uani 1 1 d . . . . .
C00I C 0.5699(4) 0.6655(2) 0.50740(13) 0.1952(19) Uani 1 1 d . . . . .
H00I H 0.591303 0.724512 0.518751 0.234 Uiso 1 1 calc R U . . .
C00J C 0.6894(5) 0.5952(3) 0.33104(16) 0.1781(16) Uani 1 1 d . . . . .
H00J H 0.728229 0.543739 0.340709 0.214 Uiso 0.4 1 calc R U P A 1
C00K C 0.5036(3) 0.4884(2) 0.47300(11) 0.1746(16) Uani 1 1 d . . . . .
C00L C 0.5035(5) 0.2181(4) 0.3642(2) 0.217(2) Uani 1 1 d . . . . .
H00L H 0.571824 0.226479 0.367411 0.261 Uiso 0.6 1 calc R U P B 1
C00M C 0.5372(5) 0.6745(4) 0.32932(18) 0.1974(19) Uani 1 1 d . . . . .
H00M H 0.470108 0.677147 0.337949 0.237 Uiso 0.6 1 calc R U P C 2
C00N C 0.3409(6) 0.2708(3) 0.37701(16) 0.1876(18) Uani 1 1 d . . . . .
H00N H 0.295704 0.315718 0.388738 0.225 Uiso 0.4 1 calc R U P D 2
C00O C 0.3079(4) 0.1839(3) 0.35468(17) 0.1855(17) Uani 1 1 d . . . . .
H00O H 0.239930 0.173134 0.351522 0.223 Uiso 1 1 calc R U . . .
C00P C 0.4665(5) 0.1359(4) 0.3425(2) 0.214(2) Uani 1 1 d . . . . .
H00P H 0.511506 0.091263 0.330277 0.257 Uiso 1 1 calc R U . . .
C1 C 0.7190(5) 0.8202(3) 0.25473(14) 0.1684(16) Uani 1 1 d . . . . .
C36 C 0.557(2) 0.977(3) 0.5014(17) 0.304(16) Uani 0.2 1 d D U P E -1
H36A H 0.511364 0.935238 0.518153 0.456 Uiso 0.2 1 d R U P E -1
H36B H 0.539244 0.983578 0.465583 0.456 Uiso 0.2 1 d R U P E -1
H36C H 0.554364 1.038248 0.517713 0.456 Uiso 0.2 1 d R U P E -1
C40 C 0.669(3) 0.955(3) 0.505(2) 0.332(17) Uani 0.2 1 d D U P E -1
H40A H 0.702525 0.961339 0.472438 0.498 Uiso 0.2 1 d R U P E -1
H40B H 0.666165 0.888859 0.514248 0.498 Uiso 0.2 1 d R U P E -1
H40C H 0.705235 0.988589 0.531178 0.498 Uiso 0.2 1 d R U P E -1
C0AA C 0.2616(7) 0.3314(5) 0.4023(3) 0.206(3) Uani 0.6 1 d . . P F 1
H0AA H 0.259730 0.392432 0.386073 0.310 Uiso 0.6 1 d R U P F 1
H0AB H 0.276550 0.338682 0.438363 0.310 Uiso 0.6 1 d R U P F 1
H0AC H 0.198050 0.301152 0.398513 0.310 Uiso 0.6 1 d R U P F 1
C4 C 0.6102(12) 0.2189(11) 0.3936(9) 0.295(9) Uani 0.4 1 d . . P G 2
H4A H 0.618543 0.279199 0.410104 0.443 Uiso 0.4 1 d R U P G 2
H4B H 0.663213 0.209049 0.369304 0.443 Uiso 0.4 1 d R U P G 2
H4C H 0.611493 0.169809 0.419204 0.443 Uiso 0.4 1 d R U P G 2
C1AA C 0.7470(7) 0.5205(6) 0.3495(5) 0.254(5) Uani 0.6 1 d . . P H 2
H1AA H 0.763075 0.529533 0.385334 0.381 Uiso 0.6 1 d R U P H 2
H1AB H 0.807305 0.515063 0.329834 0.381 Uiso 0.6 1 d R U P H 2
H1AC H 0.708455 0.463853 0.345624 0.381 Uiso 0.6 1 d R U P H 2
C2 C 0.4456(9) 0.6843(10) 0.3483(6) 0.231(7) Uani 0.4 1 d . . P I 1
H2A H 0.413035 0.623861 0.347183 0.347 Uiso 0.4 1 d R U P I 1
H2B H 0.409595 0.728481 0.327223 0.347 Uiso 0.4 1 d R U P I 1
H2C H 0.447495 0.706651 0.383313 0.347 Uiso 0.4 1 d R U P I 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C1 1.242(5) . ?
O002 H002 0.8200 . ?
O002 C005 1.287(5) . ?
O003 C005 1.240(6) . ?
O004 H004 0.8200 . ?
O004 C1 1.300(5) . ?
C005 C007 1.462(6) . ?
C006 C00E 1.495(5) . ?
C006 C00J 1.374(6) . ?
C006 C00M 1.351(6) . ?
C007 C00O 1.331(6) . ?
C007 C00P 1.318(6) . ?
C008 C00C 1.505(5) . ?
C008 C00L 1.340(7) . ?
C008 C00N 1.367(6) . ?
C009 C00D 1.365(6) . ?
C009 C00G 1.344(6) . ?
C009 C1 1.480(6) . ?
C00A C00E 1.406(5) . ?
C00A C00F 1.435(4) . ?
C00A C00K 1.431(4) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.388(4) . ?
C00B C00E 1.371(4) . ?
C00C C00H 1.414(4) . ?
C00D H00D 0.9300 . ?
C00D C00J 1.416(6) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.327(5) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.381(6) . ?
C00H C00I 1.439(4) 5_666 ?
C00H C00K 1.409(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C1AA 1.395(10) . ?
C00K C00K 1.438(6) 5_666 ?
C00L H00L 0.9300 . ?
C00L C00P 1.383(7) . ?
C00L C4 1.624(17) . ?
C00M H00M 0.9300 . ?
C00M C2 1.333(12) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.429(6) . ?
C00N C0AA 1.516(9) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C36 H36A 0.9598 . ?
C36 H36B 0.9599 . ?
C36 H36C 0.9599 . ?
C36 C40 1.545(19) . ?
C40 H40A 0.9603 . ?
C40 H40B 0.9597 . ?
C40 H40C 0.9601 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9601 . ?
C0AA H0AC 0.9599 . ?
C4 H4A 0.9597 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9598 . ?
C1AA H1AA 0.9594 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9599 . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9598 . ?
C2 H2C 0.9606 . ?

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 O002 H002 109.5 . . ?
C1 O004 H004 109.5 . . ?
O002 C005 C007 116.9(6) . . ?
O003 C005 O002 123.1(4) . . ?
O003 C005 C007 120.0(5) . . ?
C00J C006 C00E 120.0(5) . . ?
C00M C006 C00E 122.2(6) . . ?
C00M C006 C00J 117.8(4) . . ?
C00O C007 C005 118.4(5) . . ?
C00P C007 C005 124.5(5) . . ?
C00P C007 C00O 117.1(4) . . ?
C00L C008 C00C 122.6(6) . . ?
C00L C008 C00N 119.1(4) . . ?
C00N C008 C00C 118.2(5) . . ?
C00D C009 C1 119.3(6) . . ?
C00G C009 C00D 119.1(4) . . ?
C00G C009 C1 121.5(5) . . ?
C00E C00A C00F 122.8(3) . . ?
C00E C00A C00K 119.0(3) . . ?
C00K C00A C00F 118.2(3) . . ?
C00C C00B H00B 118.5 . . ?
C00E C00B H00B 118.5 . . ?
C00E C00B C00C 122.9(3) . . ?
C00B C00C C008 119.2(3) . . ?
C00B C00C C00H 119.2(3) . . ?
C00H C00C C008 121.6(3) . . ?
C009 C00D H00D 119.8 . . ?
C009 C00D C00J 120.4(5) . . ?
C00J C00D H00D 119.8 . . ?
C00A C00E C006 119.3(3) . . ?
C00B C00E C006 121.2(3) . . ?
C00B C00E C00A 119.5(3) . . ?
C00A C00F H00F 119.3 . . ?
C00I C00F C00A 121.3(3) . . ?
C00I C00F H00F 119.3 . . ?
C009 C00G H00G 119.9 . . ?
C009 C00G C00M 120.3(5) . . ?
C00M C00G H00G 119.9 . . ?
C00C C00H C00I 122.8(3) . 5_666 ?
C00K C00H C00C 119.0(3) . . ?
C00K C00H C00I 118.2(3) . 5_666 ?
C00F C00I C00H 122.6(3) . 5_666 ?
C00F C00I H00I 118.7 . . ?
C00H C00I H00I 118.7 5_666 . ?
C006 C00J C00D 119.6(5) . . ?
C006 C00J H00J 120.2 . . ?
C006 C00J C1AA 118.2(6) . . ?
C00D C00J H00J 120.2 . . ?
C1AA C00J C00D 122.0(7) . . ?
C00A C00K C00K 119.8(3) . 5_666 ?
C00H C00K C00A 120.4(3) . . ?
C00H C00K C00K 119.8(3) . 5_666 ?
C008 C00L H00L 119.9 . . ?
C008 C00L C00P 120.1(6) . . ?
C008 C00L C4 113.6(7) . . ?
C00P C00L H00L 119.9 . . ?
C00P C00L C4 120.9(7) . . ?
C006 C00M C00G 122.5(6) . . ?
C006 C00M H00M 118.8 . . ?
C00G C00M H00M 118.8 . . ?
C2 C00M C006 117.4(6) . . ?
C2 C00M C00G 119.5(8) . . ?
C008 C00N H00N 121.1 . . ?
C008 C00N C00O 117.7(5) . . ?
C008 C00N C0AA 125.3(5) . . ?
C00O C00N H00N 121.1 . . ?
C00O C00N C0AA 116.3(6) . . ?
C007 C00O C00N 122.5(5) . . ?
C007 C00O H00O 118.7 . . ?
C00N C00O H00O 118.7 . . ?
C007 C00P C00L 123.4(6) . . ?
C007 C00P H00P 118.3 . . ?
C00L C00P H00P 118.3 . . ?
O001 C1 O004 124.0(4) . . ?
O001 C1 C009 121.6(5) . . ?
O004 C1 C009 114.4(5) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C36 H36A 117.8 . . ?
C40 C36 H36B 108.8 . . ?
C40 C36 H36C 101.4 . . ?
C36 C40 H40A 112.3 . . ?
C36 C40 H40B 100.1 . . ?
C36 C40 H40C 115.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.4 . . ?
H40B C40 H40C 109.5 . . ?
C00N C0AA H0AA 109.8 . . ?
C00N C0AA H0AB 109.4 . . ?
C00N C0AA H0AC 109.3 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C00L C4 H4A 108.5 . . ?
C00L C4 H4B 110.4 . . ?
C00L C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.4 . . ?
C00J C1AA H1AA 110.8 . . ?
C00J C1AA H1AB 110.4 . . ?
C00J C1AA H1AC 107.2 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C00M C2 H2A 108.5 . . ?
C00M C2 H2B 109.0 . . ?
C00M C2 H2C 110.9 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
O002 C005 C007 C00O -179.8(4) . . . . ?
O002 C005 C007 C00P 3.0(6) . . . . ?
O003 C005 C007 C00O 1.4(6) . . . . ?
O003 C005 C007 C00P -175.8(4) . . . . ?
C005 C007 C00O C00N -178.6(3) . . . . ?
C005 C007 C00P C00L 179.1(5) . . . . ?
C008 C00C C00H C00I 0.8(8) . . . 5_666 ?
C008 C00C C00H C00K -179.3(5) . . . . ?
C008 C00L C00P C007 -2.4(9) . . . . ?
C008 C00N C00O C007 1.0(6) . . . . ?
C009 C00D C00J C006 -0.2(6) . . . . ?
C009 C00D C00J C1AA -175.4(7) . . . . ?
C009 C00G C00M C006 0.6(7) . . . . ?
C009 C00G C00M C2 170.8(10) . . . . ?
C00A C00F C00I C00H 0.2(8) . . . 5_666 ?
C00B C00C C00H C00I -179.4(5) . . . 5_666 ?
C00B C00C C00H C00K 0.6(7) . . . . ?
C00C C008 C00L C00P -176.8(4) . . . . ?
C00C C008 C00L C4 28.8(10) . . . . ?
C00C C008 C00N C00O 177.5(3) . . . . ?
C00C C008 C00N C0AA -12.7(7) . . . . ?
C00C C00B C00E C006 -178.4(5) . . . . ?
C00C C00B C00E C00A -1.3(7) . . . . ?
C00C C00H C00K C00A -0.9(7) . . . . ?
C00C C00H C00K C00K 179.4(5) . . . 5_666 ?
C00D C009 C00G C00M 4.1(7) . . . . ?
C00D C009 C1 O001 -5.0(6) . . . . ?
C00D C009 C1 O004 176.1(3) . . . . ?
C00E C006 C00J C00D -174.2(3) . . . . ?
C00E C006 C00J C1AA 1.1(8) . . . . ?
C00E C006 C00M C00G 173.9(4) . . . . ?
C00E C006 C00M C2 3.5(11) . . . . ?
C00E C00A C00F C00I 179.8(5) . . . . ?
C00E C00A C00K C00H 0.2(7) . . . . ?
C00E C00A C00K C00K 179.9(5) . . . 5_666 ?
C00E C00B C00C C008 -179.6(5) . . . . ?
C00E C00B C00C C00H 0.5(8) . . . . ?
C00F C00A C00E C006 -0.9(7) . . . . ?
C00F C00A C00E C00B -178.1(5) . . . . ?
C00F C00A C00K C00H 179.2(5) . . . . ?
C00F C00A C00K C00K -1.0(8) . . . 5_666 ?
C00G C009 C00D C00J -4.2(6) . . . . ?
C00G C009 C1 O001 175.1(4) . . . . ?
C00G C009 C1 O004 -3.9(6) . . . . ?
C00I C00H C00K C00A 179.0(4) 5_666 . . . ?
C00I C00H C00K C00K -0.7(8) 5_666 . . 5_666 ?
C00J C006 C00E C00A 100.0(5) . . . . ?
C00J C006 C00E C00B -82.9(5) . . . . ?
C00J C006 C00M C00G -4.9(7) . . . . ?
C00J C006 C00M C2 -175.4(9) . . . . ?
C00K C00A C00E C006 178.1(5) . . . . ?
C00K C00A C00E C00B 0.9(7) . . . . ?
C00K C00A C00F C00I 0.8(8) . . . . ?
C00L C008 C00C C00B 72.5(6) . . . . ?
C00L C008 C00C C00H -107.6(6) . . . . ?
C00L C008 C00N C00O -1.4(6) . . . . ?
C00L C008 C00N C0AA 168.4(6) . . . . ?
C00M C006 C00E C00A -78.9(6) . . . . ?
C00M C006 C00E C00B 98.3(6) . . . . ?
C00M C006 C00J C00D 4.7(6) . . . . ?
C00M C006 C00J C1AA -180.0(7) . . . . ?
C00N C008 C00C C00B -106.4(5) . . . . ?
C00N C008 C00C C00H 73.5(6) . . . . ?
C00N C008 C00L C00P 2.1(8) . . . . ?
C00N C008 C00L C4 -152.3(9) . . . . ?
C00O C007 C00P C00L 1.8(8) . . . . ?
C00P C007 C00O C00N -1.1(7) . . . . ?
C1 C009 C00D C00J 175.8(3) . . . . ?
C1 C009 C00G C00M -176.0(4) . . . . ?
C0AA C00N C00O C007 -169.7(5) . . . . ?
C4 C00L C00P C007 150.1(10) . . . . ?

_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_150KC2H6@HOF_ZSTU_5a
_database_code_depnum_ccdc_archive 'CCDC 2425856'
loop_
_audit_author_name
_audit_author_address
'Junkuo Gao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 O8, 2(C2 H6)'
_chemical_formula_sum            'C52 H46 O8'
_chemical_formula_weight         798.89
_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 0.0181 0.0091 '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 0.0492 0.0322 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.4088(7)
_cell_length_b                   14.1154(5)
_cell_length_c                   25.8758(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4897.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3083
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31907
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.573
_diffrn_reflns_theta_min         6.271
_diffrn_ambient_temperature      150.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_collimation    '0.5 mm double- pinhole'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1938
_reflns_number_total             4449
_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-AXS, 2016)'
_computing_data_collection       'APEX4 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker-AXS, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.046(6)
_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   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0978
_refine_ls_restrained_S_all      1.146
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2836
_refine_ls_wR_factor_ref         0.3545
_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
 O4-C22 = O2-C1
 1.33 with sigma of 0.01
 C26-C25 = C28-C27 = C30-C29
 1.54 with sigma of 0.001
 C2-C1 = C8-C5 = C16-C10 = C22-C19 = C6-C24 = C23-C21 = C17-C00Q = C4-C31
 1.5 with sigma of 0.01
 O1-C1 = O3-C22
 1.2 with sigma of 0.01
 C14-C13 = C15-C14
 1.39 with sigma of 0.001
3. Restrained planarity
 C5, C7, C2, C6, C3, C4, C24, C31
 with sigma of 0.1
 C16, C19, C18, C17, C21, C20, C00Q, C23
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.03 and sigma
for terminal atoms of 0.03 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.03 and sigma
for terminal atoms of 0.03
5. Others
 Fixed Sof: C00Q(0.6) H00A(0.6) H00B(0.6) H00C(0.6) H6(0.5) H4A(0.5) H21(0.6)
 H17(0.4) C23(0.4) H23A(0.4) H23B(0.4) H23C(0.4) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.25) H27A(0.25)
 H27B(0.25) H27C(0.25) C28(0.25) H28A(0.25) H28B(0.25) H28C(0.25) C29(0.25)
 H29A(0.25) H29B(0.25) H29C(0.25) C30(0.25) H30A(0.25) H30B(0.25) H30C(0.25)
6.a Riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4A), C3(H3), C9(H9), C14(H14), C15(H15), C21(H21),
 C20(H20), C18(H18), C17(H17)
6.c Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C13), C16(C21,C20,C19,C18,C17)
6.d Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,
 H31C)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8102(4) 0.1799(2) 0.75488(13) 0.1813(14) Uani 1 1 d D U . . .
O2 O 0.6589(3) 0.1138(2) 0.75912(12) 0.1847(14) Uani 1 1 d D U . . .
H2 H 0.689027 0.073553 0.777266 0.277 Uiso 1 1 calc R U . . .
O3 O 0.2386(3) 0.9775(2) 0.69047(13) 0.1827(15) Uani 1 1 d D U . . .
O4 O 0.3927(3) 1.0317(2) 0.69979(16) 0.1976(15) Uani 1 1 d D U . . .
H4 H 0.365503 1.069700 0.720399 0.296 Uiso 1 1 calc R U . . .
C00Q C 0.2621(7) 0.6670(6) 0.5988(4) 0.196(3) Uani 0.6 1 d D U P A 2
H00A H 0.234482 0.698818 0.568288 0.294 Uiso 0.6 1 calc R U P A 2
H00B H 0.208335 0.653834 0.623417 0.294 Uiso 0.6 1 calc R U P A 2
H00C H 0.293424 0.607285 0.588260 0.294 Uiso 0.6 1 calc R U P A 2
C1 C 0.7215(5) 0.1798(3) 0.74463(16) 0.1622(17) Uani 1 1 d D U . . .
C2 C 0.6732(5) 0.2585(3) 0.71524(13) 0.1514(16) Uani 1 1 d D U . . .
C7 C 0.7308(4) 0.3344(3) 0.70063(16) 0.1672(17) Uani 1 1 d . U . . .
H7 H 0.798179 0.339051 0.711751 0.201 Uiso 1 1 calc R U . . .
C6 C 0.6894(5) 0.4048(3) 0.66921(17) 0.1657(17) Uani 1 1 d D U . . .
H6 H 0.728835 0.457860 0.659629 0.199 Uiso 0.5 1 calc R U P B 2
C5 C 0.5937(5) 0.3987(3) 0.65213(13) 0.1581(17) Uani 1 1 d D U . . .
C4 C 0.5379(5) 0.3245(4) 0.6692(2) 0.186(2) Uani 1 1 d D U . . .
H4A H 0.469852 0.320711 0.659257 0.224 Uiso 0.5 1 calc R U P C 1
C3 C 0.5775(5) 0.2539(4) 0.70077(18) 0.1811(19) Uani 1 1 d . U . . .
H3 H 0.536734 0.202798 0.711960 0.217 Uiso 1 1 calc R U . . .
C12 C 0.5044(3) 0.51101(14) 0.52717(5) 0.1582(17) Uani 1 1 d G U . . .
C11 C 0.4713(3) 0.59857(14) 0.54480(7) 0.1590(17) Uani 1 1 d G U . . .
C10 C 0.4781(3) 0.62091(13) 0.59700(7) 0.1638(17) Uani 1 1 d DG U . . .
C9 C 0.5179(3) 0.55570(16) 0.63157(5) 0.1706(19) Uani 1 1 d G U . . .
H9 H 0.522487 0.570968 0.667243 0.205 Uiso 1 1 calc R U . . .
C8 C 0.5509(3) 0.46814(15) 0.61393(6) 0.1617(17) Uani 1 1 d DG U . . .
C13 C 0.5442(3) 0.44579(13) 0.56173(7) 0.1572(16) Uani 1 1 d DG U . . .
C14 C 0.5772(4) 0.35836(18) 0.54355(11) 0.174(2) Uani 1 1 d D U . . .
H14 H 0.605778 0.314448 0.567122 0.208 Uiso 1 1 calc R U . . .
C15 C 0.5694(4) 0.3340(2) 0.49169(10) 0.1721(19) Uani 1 1 d D U . . .
H15 H 0.590629 0.273367 0.480217 0.207 Uiso 1 1 calc R U . . .
C16 C 0.4403(3) 0.71466(17) 0.61824(11) 0.1590(17) Uani 1 1 d DG U . . .
C21 C 0.5075(2) 0.7837(2) 0.63428(15) 0.206(2) Uani 1 1 d DG U . . .
H21 H 0.577122 0.773466 0.630553 0.247 Uiso 0.6 1 calc R U P D 2
C20 C 0.4727(3) 0.8677(2) 0.65577(14) 0.203(2) Uani 1 1 d G U . . .
H20 H 0.518574 0.914856 0.666726 0.243 Uiso 1 1 calc R U . . .
C19 C 0.3708(3) 0.88264(15) 0.66122(11) 0.1502(14) Uani 1 1 d DG U . . .
C18 C 0.3036(2) 0.8136(2) 0.64518(13) 0.1805(19) Uani 1 1 d G U . . .
H18 H 0.233971 0.823831 0.648905 0.217 Uiso 1 1 calc R U . . .
C17 C 0.3384(3) 0.72962(18) 0.62369(12) 0.1773(19) Uani 1 1 d DG U . . .
H17 H 0.292517 0.682439 0.612733 0.213 Uiso 0.4 1 calc R U P A 1
C22 C 0.3278(5) 0.9683(3) 0.68505(16) 0.1575(16) Uani 1 1 d D U . . .
C23 C 0.6112(8) 0.7713(10) 0.6148(7) 0.248(7) Uani 0.4 1 d D U P E 1
H23A H 0.658624 0.790566 0.641651 0.371 Uiso 0.4 1 calc R U P E 1
H23B H 0.620972 0.810561 0.583985 0.371 Uiso 0.4 1 calc R U P E 1
H23C H 0.622319 0.704607 0.605982 0.371 Uiso 0.4 1 calc R U P E 1
C24 C 0.7475(7) 0.4844(6) 0.6508(5) 0.196(4) Uani 0.5 1 d D U P F 1
H24A H 0.763718 0.475056 0.614195 0.294 Uiso 0.5 1 calc R U P F 1
H24B H 0.809298 0.489117 0.670837 0.294 Uiso 0.5 1 calc R U P F 1
H24C H 0.708851 0.542837 0.654809 0.294 Uiso 0.5 1 calc R U P F 1
C31 C 0.4371(8) 0.3124(9) 0.6504(5) 0.222(5) Uani 0.5 1 d D U P G 2
H31A H 0.402099 0.266123 0.672013 0.334 Uiso 0.5 1 calc R U P G 2
H31B H 0.438879 0.289645 0.614593 0.334 Uiso 0.5 1 calc R U P G 2
H31C H 0.401937 0.373230 0.651735 0.334 Uiso 0.5 1 calc R U P G 2
C25 C 0.8224(15) 0.5493(18) 0.4974(12) 0.368(11) Uani 0.5 1 d D U P H -1
H25A H 0.780353 0.492585 0.496153 0.552 Uiso 0.5 1 d R U P H -1
H25B H 0.806953 0.590134 0.467842 0.552 Uiso 0.5 1 d R U P H -1
H25C H 0.809534 0.583883 0.529568 0.552 Uiso 0.5 1 d R U P H -1
C26 C 0.9342(16) 0.525(2) 0.4949(13) 0.390(12) Uani 0.5 1 d D U P H -1
H26A H 0.955152 0.470540 0.515936 0.585 Uiso 0.5 1 d R U P H -1
H26B H 0.971912 0.581050 0.505145 0.585 Uiso 0.5 1 d R U P H -1
H26C H 0.946823 0.510980 0.458288 0.585 Uiso 0.5 1 d R U P H -1
C27 C 0.202(5) 0.817(2) 0.4951(18) 0.45(3) Uani 0.25 1 d D U P I 2
H27A H 0.131335 0.802876 0.499896 0.681 Uiso 0.25 1 d R U P I 2
H27B H 0.242062 0.762294 0.506424 0.681 Uiso 0.25 1 d R U P I 2
H27C H 0.215498 0.829347 0.458491 0.681 Uiso 0.25 1 d R U P I 2
C28 C 0.232(5) 0.902(3) 0.5289(18) 0.45(3) Uani 0.25 1 d D U P I 2
H28A H 0.301063 0.921448 0.523134 0.673 Uiso 0.25 1 d R U P I 2
H28B H 0.222190 0.886434 0.565439 0.673 Uiso 0.25 1 d R U P I 2
H28C H 0.187038 0.954196 0.519322 0.673 Uiso 0.25 1 d R U P I 2
C29 C 0.3224(19) 0.898(2) 0.4363(18) 0.311(15) Uani 0.25 1 d D U P J 1
H29A H 0.278582 0.953626 0.432499 0.467 Uiso 0.25 1 d R U P J 1
H29B H 0.303785 0.863302 0.467522 0.467 Uiso 0.25 1 d R U P J 1
H29C H 0.315394 0.857287 0.406056 0.467 Uiso 0.25 1 d R U P J 1
C30 C 0.431(2) 0.933(3) 0.443(2) 0.326(15) Uani 0.25 1 d D U P J 1
H30A H 0.455318 0.914550 0.477216 0.489 Uiso 0.25 1 d R U P J 1
H30B H 0.432514 1.002248 0.439843 0.489 Uiso 0.25 1 d R U P J 1
H30C H 0.472533 0.904576 0.416259 0.489 Uiso 0.25 1 d R U P J 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.218(5) . ?
O2 H2 0.8400 . ?
O2 C1 1.309(5) . ?
O3 C22 1.212(5) . ?
O4 H4 0.8400 . ?
O4 C22 1.306(5) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00C 0.9800 . ?
C00Q C17 1.499(7) . ?
C1 C2 1.495(5) . ?
C2 C7 1.374(6) . ?
C2 C3 1.339(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.399(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.360(7) . ?
C6 C24 1.448(8) . ?
C5 C4 1.360(7) . ?
C5 C8 1.505(4) . ?
C4 H4A 0.9500 . ?
C4 C3 1.394(6) . ?
C4 C31 1.448(8) . ?
C3 H3 0.9500 . ?
C12 C12 1.445(3) 5_666 ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C10 1.3900 . ?
C11 C15 1.447(3) 5_666 ?
C10 C9 1.3900 . ?
C10 C16 1.520(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 C14 1.3933 . ?
C14 H14 0.9500 . ?
C14 C15 1.3893(10) . ?
C15 H15 0.9500 . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C21 C23 1.490(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C19 C22 1.474(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 H25A 0.9801 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9795 . ?
C25 C26 1.5399(11) . ?
C26 H26A 0.9801 . ?
C26 H26B 0.9797 . ?
C26 H26C 0.9809 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.5400(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.5400(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 O2 H2 109.5 . . ?
C22 O4 H4 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C17 C00Q H00A 109.5 . . ?
C17 C00Q H00B 109.5 . . ?
C17 C00Q H00C 109.5 . . ?
O1 C1 O2 124.3(4) . . ?
O1 C1 C2 122.2(5) . . ?
O2 C1 C2 113.4(5) . . ?
C7 C2 C1 118.4(5) . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 C7 120.0(4) . . ?
C2 C7 H7 120.3 . . ?
C2 C7 C6 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C24 121.9(7) . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C24 116.7(6) . . ?
C6 C5 C8 122.1(5) . . ?
C4 C5 C6 117.5(4) . . ?
C4 C5 C8 120.3(5) . . ?
C5 C4 H4A 118.9 . . ?
C5 C4 C3 122.1(6) . . ?
C5 C4 C31 119.7(6) . . ?
C3 C4 H4A 118.9 . . ?
C3 C4 C31 117.9(7) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C11 C12 C12 119.01(18) . 5_666 ?
C11 C12 C13 120.0 . . ?
C13 C12 C12 120.98(17) . 5_666 ?
C12 C11 C15 119.38(16) . 5_666 ?
C10 C11 C12 120.0 . . ?
C10 C11 C15 120.62(16) . 5_666 ?
C11 C10 C16 121.82(16) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C16 118.15(16) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C5 119.00(18) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C5 121.00(18) . . ?
C12 C13 C14 119.45(17) . . ?
C8 C13 C12 120.0 . . ?
C8 C13 C14 120.55(17) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C11 C15 H15 120.1 5_666 . ?
C14 C15 C11 119.8(2) . 5_666 ?
C14 C15 H15 120.1 . . ?
C21 C16 C10 120.2(3) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 C10 119.8(3) . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C23 114.9(6) . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C23 123.3(6) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 C22 123.5(3) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C22 116.5(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C00Q 122.6(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C00Q 116.5(4) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
O3 C22 O4 123.4(4) . . ?
O3 C22 C19 121.5(5) . . ?
O4 C22 C19 115.1(5) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
C4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H25A C25 H25B 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 111.9 . . ?
C26 C25 H25B 107.7 . . ?
C26 C25 H25C 108.7 . . ?
C25 C26 H26A 115.6 . . ?
C25 C26 H26B 107.9 . . ?
C25 C26 H26C 104.7 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.4 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 107.8 . . ?
C28 C27 H27C 111.1 . . ?
C27 C28 H28A 112.0 . . ?
C27 C28 H28B 109.7 . . ?
C27 C28 H28C 106.7 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 107.9 . . ?
C30 C29 H29C 111.6 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 H30C 109.3 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT260_C2H6_HOF_ZSTU_5a_150 K
####################################################################### 
# 
# 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_150KC2H4@HOF_ZSTU_5a
_database_code_depnum_ccdc_archive 'CCDC 2425855'
loop_
_audit_author_name
_audit_author_address
'Junkuo Gao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 O8, 0.8(C2)'
_chemical_formula_sum            'C50 H34 O8'
_chemical_formula_weight         762.77
_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 0.0181 0.0091 '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 0.0492 0.0322 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.4893(5)
_cell_length_b                   14.0799(4)
_cell_length_c                   25.9348(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4925.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.11
_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  0.1089
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43060
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.757
_diffrn_reflns_theta_min         4.850
_diffrn_ambient_temperature      150.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_collimation    '0.5 mm double- pinhole'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1561
_reflns_number_total             4521
_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-AXS, 2016)'
_computing_data_collection       'APEX4 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker-AXS, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0010(3)
_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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.144
_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)+(0.1402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2918
_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
 C22A-C17 = C22-C21
 1.54 with sigma of 0.02
 C24-C25
 1.34 with sigma of 0.02
 C2-C1 = C8-C5 = C16-C10 = C23-C19 = C6-C29 = C4-C29A = C22-C21 = C22A-C17
 1.5 with sigma of 0.01
 C27-C27_$1
 1.34 with sigma of 0.02
 C29A-C4 = C29-C6
 1.54 with sigma of 0.02
 C26-C27
 1.3 with sigma of 0.02
 H3-C18
 3.6 with sigma of 0.02
 C14-C13 = C15-C14
 1.39 with sigma of 0.001
 O3-C23 = O6-C1
 1.33 with sigma of 0.02
 O4-C23 = O5-C1
 1.2 with sigma of 0.02
 C27-C26 = C25-C24
 1.35 with sigma of 0.001
3. Restrained planarity
 C19, C16, C20, C21, C18, C17, C22, C22A
 with sigma of 0.1
 H3, O3, C23, O4, C19
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C22A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: H4(0.5) H6A(0.5) H21(0.25) H17(0.75) C22(0.75) H22A(0.75)
 H22B(0.75) H22C(0.75) C22A(0.25) H22D(0.25) H22E(0.25) H22F(0.25) C29A(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) C29(0.5) H29D(0.5) H29E(0.5) H29F(0.5) C27(0.2)
 C26(0.2) C24(0.2) C25(0.2)
6.a Riding coordinates:
 C22A(H22D,H22E,H22F)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C3(H3A), C15(H15), C4(H4), C7(H7), C6(H6A), C20(H20),
 C21(H21), C18(H18), C17(H17)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29A(H29A,H29B,H29C), C29(H29D,H29E,H29F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7177(6) 0.8222(4) 0.74403(18) 0.1619(19) Uani 1 1 d D U . . .
C23 C 0.3282(6) 0.0321(3) 0.68562(18) 0.1578(18) Uani 1 1 d D . . . .
O3 O 0.3903(3) -0.0304(3) 0.70111(17) 0.2020(17) Uani 1 1 d D . . . .
H3 H 0.359949 -0.074154 0.716424 0.303 Uiso 1 1 calc DR U . . .
C19 C 0.3703(5) 0.1189(3) 0.66187(14) 0.1502(15) Uani 1 1 d D U . . .
O5 O 0.8083(4) 0.8213(2) 0.75370(14) 0.1837(15) Uani 1 1 d D . . . .
O4 O 0.2389(4) 0.0240(2) 0.69093(15) 0.1886(16) Uani 1 1 d D . . . .
C5 C 0.5935(5) 0.6027(3) 0.65202(14) 0.1516(16) Uani 1 1 d D U . . .
O6 O 0.6569(3) 0.8882(3) 0.75831(14) 0.1899(15) Uani 1 1 d D . . . .
H6 H 0.688765 0.932702 0.772115 0.285 Uiso 1 1 calc R U . . .
C2 C 0.6734(5) 0.7424(3) 0.71416(15) 0.1507(16) Uani 1 1 d D U . . .
C16 C 0.4392(5) 0.2860(3) 0.61903(14) 0.1512(16) Uani 1 1 d D U . . .
C14 C 0.5776(4) 0.6446(2) 0.54304(11) 0.179(2) Uani 1 1 d D . . . .
H14 H 0.605346 0.689768 0.566112 0.215 Uiso 1 1 calc R U . . .
C11 C 0.4695(4) 0.3985(3) 0.54468(14) 0.170(2) Uani 1 1 d . . . . .
C12 C 0.5030(4) 0.4892(3) 0.52666(14) 0.167(2) Uani 1 1 d . . . . .
C10 C 0.4771(4) 0.3786(3) 0.59793(14) 0.168(2) Uani 1 1 d D . . . .
C13 C 0.5456(4) 0.5571(2) 0.56151(13) 0.172(2) Uani 1 1 d D . . . .
C9 C 0.5172(5) 0.4454(3) 0.63092(15) 0.180(2) Uani 1 1 d . . . . .
H9 H 0.521347 0.430624 0.666596 0.216 Uiso 1 1 calc R U . . .
C8 C 0.5512(4) 0.5314(3) 0.61464(14) 0.167(2) Uani 1 1 d D . . . .
C3 C 0.7307(5) 0.6666(4) 0.69966(18) 0.1708(18) Uani 1 1 d . U . . .
H3A H 0.797647 0.661761 0.710713 0.205 Uiso 1 1 calc R U . . .
C15 C 0.5690(5) 0.6663(3) 0.49099(11) 0.184(2) Uani 1 1 d D . . . .
H15 H 0.589860 0.726949 0.479242 0.221 Uiso 1 1 calc R U . . .
C4 C 0.6880(6) 0.5954(3) 0.66776(17) 0.1656(17) Uani 1 1 d D U . . .
H4 H 0.726643 0.542300 0.657500 0.199 Uiso 0.5 1 calc R U P A 1
C7 C 0.5781(5) 0.7468(4) 0.70075(19) 0.183(2) Uani 1 1 d . U . . .
H7 H 0.537799 0.797893 0.712217 0.219 Uiso 1 1 calc R U . . .
C6 C 0.5383(6) 0.6754(4) 0.6697(2) 0.186(2) Uani 1 1 d D U . . .
H6A H 0.470048 0.678255 0.660660 0.223 Uiso 0.5 1 calc R U P B 2
C20 C 0.3061(5) 0.1861(4) 0.64590(18) 0.1722(19) Uani 1 1 d . U . . .
H20 H 0.236717 0.176344 0.649209 0.207 Uiso 1 1 calc R U . . .
C21 C 0.3429(6) 0.2713(4) 0.6242(2) 0.1746(19) Uani 1 1 d D U . . .
H21 H 0.297560 0.318742 0.613087 0.210 Uiso 0.25 1 calc R U P C 2
C18 C 0.4659(6) 0.1345(4) 0.6570(3) 0.198(2) Uani 1 1 d D U . . .
H18 H 0.511876 0.087847 0.668343 0.238 Uiso 1 1 calc R U . . .
C17 C 0.5006(6) 0.2192(5) 0.6354(3) 0.209(3) Uani 1 1 d D U . . .
H17 H 0.570027 0.229014 0.632308 0.251 Uiso 0.75 1 calc R U P D 1
C22 C 0.2657(7) 0.3347(7) 0.6014(4) 0.241(4) Uani 0.75 1 d D U P E 1
H22A H 0.273613 0.399109 0.615156 0.361 Uiso 0.75 1 calc R U P E 1
H22B H 0.199726 0.310655 0.610188 0.361 Uiso 0.75 1 calc R U P E 1
H22C H 0.273285 0.336124 0.563791 0.361 Uiso 0.75 1 calc R U P E 1
C22A C 0.6062(9) 0.2285(15) 0.6168(8) 0.204(9) Uani 0.25 1 d D U P F 2
H22D H 0.650709 0.226223 0.646652 0.306 Uiso 0.25 1 d R U P F 2
H22E H 0.614152 0.289447 0.599029 0.306 Uiso 0.25 1 d R U P F 2
H22F H 0.622638 0.176607 0.593090 0.306 Uiso 0.25 1 d R U P F 2
C29A C 0.7504(9) 0.5163(7) 0.6489(6) 0.215(5) Uani 0.5 1 d D U P G 2
H29A H 0.716350 0.455855 0.655127 0.323 Uiso 0.5 1 calc R U P G 2
H29B H 0.813885 0.516599 0.667232 0.323 Uiso 0.5 1 calc R U P G 2
H29C H 0.762146 0.523963 0.611848 0.323 Uiso 0.5 1 calc R U P G 2
C29 C 0.4368(9) 0.6908(11) 0.6512(7) 0.247(6) Uani 0.5 1 d D U P H 1
H29D H 0.438797 0.719519 0.616746 0.371 Uiso 0.5 1 calc R U P H 1
H29E H 0.401877 0.733348 0.674905 0.371 Uiso 0.5 1 calc R U P H 1
H29F H 0.401935 0.629821 0.649436 0.371 Uiso 0.5 1 calc R U P H 1
C27 C 0.485(3) 0.025(3) 0.4793(12) 0.32(3) Uani 0.2 1 d D U P I -1
C26 C 0.567(2) -0.029(3) 0.486(2) 0.266(18) Uani 0.2 1 d D U P I -1
C24 C 0.694(3) -0.058(4) 0.4850(15) 0.32(2) Uani 0.2 1 d D U P J -2
C25 C 0.623(3) -0.057(5) 0.5217(15) 0.32(3) Uani 0.2 1 d D U P J -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
C1 O5 1.248(6) . ?
C1 O6 1.294(7) . ?
C1 C2 1.490(6) . ?
C23 O3 1.279(6) . ?
C23 C19 1.482(5) . ?
C23 O4 1.218(6) . ?
O3 H3 0.8400 . ?
C19 C20 1.349(7) . ?
C19 C18 1.314(8) . ?
C5 C8 1.507(5) . ?
C5 C4 1.343(7) . ?
C5 C6 1.346(8) . ?
O6 H6 0.8400 . ?
C2 C3 1.371(7) . ?
C2 C7 1.332(7) . ?
C16 C10 1.504(5) . ?
C16 C21 1.323(8) . ?
C16 C17 1.322(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.3910(10) . ?
C14 C15 1.3888(10) . ?
C11 C12 1.433(6) . ?
C11 C10 1.413(5) . ?
C11 C15 1.399(5) 5_666 ?
C12 C12 1.418(8) 5_666 ?
C12 C13 1.436(5) . ?
C10 C9 1.382(6) . ?
C13 C8 1.426(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.362(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.422(7) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C29A 1.480(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(7) . ?
C6 H6A 0.9500 . ?
C6 C29 1.466(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.415(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.493(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.399(8) . ?
C17 H17 0.9500 . ?
C17 C22A 1.510(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C27 C26 1.3499(11) . ?
C24 C25 1.3500(10) . ?

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
O5 C1 O6 124.8(4) . . ?
O5 C1 C2 119.4(6) . . ?
O6 C1 C2 115.8(6) . . ?
O3 C23 C19 116.5(6) . . ?
O4 C23 O3 123.2(4) . . ?
O4 C23 C19 120.2(6) . . ?
C23 O3 H3 109.5 . . ?
C20 C19 C23 117.4(6) . . ?
C18 C19 C23 123.7(6) . . ?
C18 C19 C20 118.9(5) . . ?
C4 C5 C8 120.3(6) . . ?
C4 C5 C6 118.7(5) . . ?
C6 C5 C8 121.0(6) . . ?
C1 O6 H6 109.5 . . ?
C3 C2 C1 120.2(6) . . ?
C7 C2 C1 119.2(6) . . ?
C7 C2 C3 120.6(4) . . ?
C21 C16 C10 120.4(6) . . ?
C17 C16 C10 121.4(6) . . ?
C17 C16 C21 118.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C10 C11 C12 118.2(3) . . ?
C15 C11 C12 118.8(3) 5_666 . ?
C15 C11 C10 123.0(3) 5_666 . ?
C11 C12 C13 120.9(3) . . ?
C12 C12 C11 119.5(4) 5_666 . ?
C12 C12 C13 119.6(4) 5_666 . ?
C11 C10 C16 120.2(3) . . ?
C9 C10 C16 119.9(3) . . ?
C9 C10 C11 119.9(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 C8 122.7(3) . . ?
C8 C13 C12 117.5(3) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 C10 123.0(4) . . ?
C8 C9 H9 118.5 . . ?
C13 C8 C5 118.2(3) . . ?
C9 C8 C5 121.3(3) . . ?
C9 C8 C13 120.4(3) . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.7(6) . . ?
C4 C3 H3A 120.7 . . ?
C14 C15 C11 122.1(3) . 5_666 ?
C14 C15 H15 119.0 . . ?
C11 C15 H15 119.0 5_666 . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C29A 119.8(7) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C29A 119.5(8) . . ?
C2 C7 H7 120.4 . . ?
C2 C7 C6 119.3(6) . . ?
C6 C7 H7 120.4 . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 H6A 119.0 . . ?
C5 C6 C29 121.2(7) . . ?
C7 C6 H6A 119.0 . . ?
C7 C6 C29 116.2(9) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(6) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 121.1(6) . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C22 123.4(6) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 114.9(7) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 C18 121.7(7) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C22A 115.3(10) . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C22A 121.2(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C22A H22D 108.8 . . ?
C17 C22A H22E 109.2 . . ?
C17 C22A H22F 110.4 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C4 C29A H29A 109.5 . . ?
C4 C29A H29B 109.5 . . ?
C4 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C6 C29 H29D 109.5 . . ?
C6 C29 H29E 109.5 . . ?
C6 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 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
C1 C2 C3 C4 -175.1(4) . . . . ?
C1 C2 C7 C6 175.5(5) . . . . ?
C23 C19 C20 C21 178.4(4) . . . . ?
C23 C19 C18 C17 -178.4(5) . . . . ?
O3 C23 C19 C20 -179.2(4) . . . . ?
O3 C23 C19 C18 -1.2(7) . . . . ?
C19 C20 C21 C16 0.3(8) . . . . ?
C19 C20 C21 C22 172.1(5) . . . . ?
C19 C18 C17 C16 -0.1(11) . . . . ?
C19 C18 C17 C22A -163.9(11) . . . . ?
O5 C1 C2 C3 3.2(7) . . . . ?
O5 C1 C2 C7 -175.3(5) . . . . ?
O4 C23 C19 C20 -1.2(7) . . . . ?
O4 C23 C19 C18 176.8(5) . . . . ?
O6 C1 C2 C3 -176.5(4) . . . . ?
O6 C1 C2 C7 5.0(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C4 C29A 176.1(8) . . . . ?
C2 C7 C6 C5 -1.0(9) . . . . ?
C2 C7 C6 C29 -172.6(10) . . . . ?
C16 C10 C9 C8 -178.8(6) . . . . ?
C14 C13 C8 C5 0.1(10) . . . . ?
C14 C13 C8 C9 178.8(6) . . . . ?
C11 C12 C13 C14 -180.0(6) . . . . ?
C11 C12 C13 C8 -1.3(9) . . . . ?
C11 C10 C9 C8 -0.2(10) . . . . ?
C12 C11 C10 C16 177.6(6) . . . . ?
C12 C11 C10 C9 -0.9(10) . . . . ?
C12 C12 C13 C14 2.2(11) 5_666 . . . ?
C12 C12 C13 C8 -179.2(7) 5_666 . . . ?
C12 C13 C8 C5 -178.5(6) . . . . ?
C12 C13 C8 C9 0.1(9) . . . . ?
C10 C16 C21 C20 -177.4(4) . . . . ?
C10 C16 C21 C22 11.6(9) . . . . ?
C10 C16 C17 C18 177.3(5) . . . . ?
C10 C16 C17 C22A -18.1(12) . . . . ?
C10 C11 C12 C12 179.5(7) . . . 5_666 ?
C10 C11 C12 C13 1.7(10) . . . . ?
C10 C9 C8 C5 179.3(6) . . . . ?
C10 C9 C8 C13 0.6(10) . . . . ?
C13 C14 C15 C11 -1.4(10) . . . 5_666 ?
C8 C5 C4 C3 174.8(4) . . . . ?
C8 C5 C4 C29A -0.9(9) . . . . ?
C8 C5 C6 C7 -174.4(5) . . . . ?
C8 C5 C6 C29 -3.2(12) . . . . ?
C3 C2 C7 C6 -3.0(8) . . . . ?
C15 C14 C13 C12 -0.4(10) . . . . ?
C15 C14 C13 C8 -179.0(6) . . . . ?
C15 C11 C12 C12 -0.4(11) 5_666 . . 5_666 ?
C15 C11 C12 C13 -178.2(6) 5_666 . . . ?
C15 C11 C10 C16 -2.5(10) 5_666 . . . ?
C15 C11 C10 C9 179.0(6) 5_666 . . . ?
C4 C5 C8 C13 -99.4(7) . . . . ?
C4 C5 C8 C9 81.9(7) . . . . ?
C4 C5 C6 C7 4.6(8) . . . . ?
C4 C5 C6 C29 175.8(10) . . . . ?
C7 C2 C3 C4 3.3(7) . . . . ?
C6 C5 C8 C13 79.5(7) . . . . ?
C6 C5 C8 C9 -99.2(7) . . . . ?
C6 C5 C4 C3 -4.1(7) . . . . ?
C6 C5 C4 C29A -179.9(8) . . . . ?
C20 C19 C18 C17 -0.4(9) . . . . ?
C21 C16 C10 C11 -74.8(7) . . . . ?
C21 C16 C10 C9 103.7(7) . . . . ?
C21 C16 C17 C18 0.7(9) . . . . ?
C21 C16 C17 C22A 165.4(10) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C17 C16 C10 C11 108.7(7) . . . . ?
C17 C16 C10 C9 -72.7(8) . . . . ?
C17 C16 C21 C20 -0.8(8) . . . . ?
C17 C16 C21 C22 -171.9(7) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT026_C2H4_HOF_ZSTU_5a_150 K
_vrf_PLAT260_C2H4_HOF_ZSTU_5a_150 K
####################################################################### 
# 
# 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_273KC2H4@HOF_ZSTU_5a
_database_code_depnum_ccdc_archive 'CCDC 2425857'
loop_
_audit_author_name
_audit_author_address
'Junkuo Gao'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 O8, 0.8(C2)'
_chemical_formula_sum            'C51 H34 O8'
_chemical_formula_weight         774.78
_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 0.0181 0.0091 '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 0.0492 0.0322 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.4346(13)
_cell_length_b                   14.1142(9)
_cell_length_c                   25.8466(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4901.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    635
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      57.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30528
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        59.019
_diffrn_reflns_theta_max         59.019
_diffrn_reflns_theta_min         4.856
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.60\ \ w and 0.6\ \ f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1520
_reflns_number_total             3498
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0042(10)
_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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     661
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.098
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3477
_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
 C8-C9 = C2-C1 = C4-C15B = C6-C15A = C11-C16A = C16B-C13
 1.5 with sigma of 0.01
 O1-C1 = O4-C8
 1.33 with sigma of 0.01
 O3-C8 = O2-C1
 1.22 with sigma of 0.01
 C23B-C22B = C23A-C22A = C23B-C24B = C23A-C24A
 1.39 with sigma of 0.001
 C25-C26
 1.35 with sigma of 0.001
 C12-C17B \\sim C12-C17A \\sim C5-C19A \\sim C5-C19B
 with sigma of 0.02
3. Restrained planarity
 C7, C2, C6, C5, C4, C3, C15A, C15B
 with sigma of 0.01
 C18B, C19B, C20B, C21B, C22B, C17B, C23B, C24B
 with sigma of 0.01
 C18A, C17A, C22A, C21A, C20A, C19A, C23A, C24A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.03 and sigma
for terminal atoms of 0.03 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.03 and sigma
for terminal atoms of 0.03
5. Others
 Fixed Sof: H6(0.2) H4A(0.8) C24B(0.5) H24B(0.5) C17B(0.5) C22B(0.5) C21B(0.5)
 C20B(0.5) C19B(0.5) C18B(0.5) H18B(0.5) C23B(0.5) H23B(0.5) H13(0.4) H11(0.6)
 C15A(0.8) H15A(0.8) H15B(0.8) H15C(0.8) C16A(0.4) H16A(0.4) H16B(0.4)
 H16C(0.4) C16B(0.6) H16D(0.6) H16E(0.6) H16F(0.6) C15B(0.2) H15D(0.2)
 H15E(0.2) H15F(0.2) C18A(0.5) H18A(0.5) C17A(0.5) C22A(0.5) C21A(0.5)
 C20A(0.5) C19A(0.5) C23A(0.5) H23A(0.5) C24A(0.5) H24A(0.5) C26(0.4) C25(0.4)
6.a Riding coordinates:
 O1(H1), O4(H4), C15B(H15D,H15E,H15F)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4A), C3(H3), C24B(H24B), C18B(H18B), C23B(H23B), C13(H13),
  C14(H14), C10(H10), C11(H11), C18A(H18A), C23A(H23A), C24A(H24A)
6.c Fitted hexagon refined as free rotating group:
 C17B(C22B,C21B,C20B,C19B,C18B), C18A(C17A,C22A,C21A,C20A,C19A)
6.d Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7611(4) 0.0244(3) 0.31074(15) 0.1925(18) Uani 1 1 d D U . . .
H1 H 0.774690 -0.027592 0.298478 0.289 Uiso 1 1 d R U . . .
O2 O 0.6072(4) -0.0327(3) 0.29979(18) 0.2037(19) Uani 1 1 d D U . . .
C1 C 0.6662(6) 0.0303(4) 0.3145(2) 0.167(2) Uani 1 1 d D U . . .
O3 O 0.3435(4) 0.8879(3) 0.24004(15) 0.1925(19) Uani 1 1 d D U . . .
C7 C 0.6941(6) 0.1849(4) 0.35514(16) 0.183(2) Uani 1 1 d . U . . .
H7 H 0.762195 0.174321 0.352254 0.220 Uiso 1 1 calc R U . . .
C2 C 0.6301(6) 0.1199(4) 0.33802(15) 0.163(2) Uani 1 1 d D U . . .
O4 O 0.1913(5) 0.8203(3) 0.24570(15) 0.1885(17) Uani 1 1 d D U . . .
H4 H 0.178688 0.863483 0.225531 0.283 Uiso 1 1 d R U . A -1
C6 C 0.6595(7) 0.2689(4) 0.37740(17) 0.187(2) Uani 1 1 d D U . . .
H6 H 0.704080 0.313942 0.389758 0.224 Uiso 0.2 1 calc R U P B 2
C5 C 0.5579(7) 0.2843(4) 0.38083(16) 0.162(2) Uani 1 1 d D U . . .
C4 C 0.4983(7) 0.2183(5) 0.3644(3) 0.210(3) Uani 1 1 d D U . . .
H4A H 0.429933 0.227022 0.367526 0.252 Uiso 0.8 1 calc R U P C 1
C3 C 0.5333(7) 0.1354(4) 0.3422(2) 0.207(3) Uani 1 1 d . U . . .
H3 H 0.488481 0.090204 0.330276 0.248 Uiso 1 1 calc R U . . .
C24B C 0.4044(9) 0.6637(11) 0.5073(5) 0.141(5) Uani 0.5 1 d D U P D 2
H24B H 0.362619 0.709624 0.521287 0.169 Uiso 0.5 1 calc R U P D 2
C17B C 0.4285(7) 0.5230(6) 0.3849(3) 0.126(4) Uani 0.5 1 d DG U P D 2
C22B C 0.4328(5) 0.5480(5) 0.4369(4) 0.125(3) Uani 0.5 1 d DG U P D 2
C21B C 0.4704(7) 0.4844(8) 0.4730(3) 0.134(4) Uani 0.5 1 d G U P D 2
C20B C 0.5037(8) 0.3958(7) 0.4572(4) 0.133(4) Uani 0.5 1 d G U P D 2
C19B C 0.4994(8) 0.3708(5) 0.4052(4) 0.139(4) Uani 0.5 1 d DG U P D 2
C18B C 0.4618(8) 0.4343(7) 0.3691(3) 0.129(4) Uani 0.5 1 d G U P D 2
H18B H 0.458907 0.417598 0.334310 0.154 Uiso 0.5 1 calc R U P D 2
C23B C 0.4006(9) 0.6350(6) 0.4559(5) 0.143(4) Uani 0.5 1 d D U P D 2
H23B H 0.374255 0.677596 0.432104 0.172 Uiso 0.5 1 calc R U P D 2
C12 C 0.4095(6) 0.6035(4) 0.34757(17) 0.164(2) Uani 1 1 d D U . . .
C13 C 0.3099(7) 0.5948(4) 0.3311(2) 0.181(2) Uani 1 1 d D U . . .
H13 H 0.271911 0.542826 0.341116 0.217 Uiso 0.4 1 calc R U P E 1
C14 C 0.2686(6) 0.6655(4) 0.29935(19) 0.179(2) Uani 1 1 d . U . . .
H14 H 0.202912 0.661233 0.288172 0.215 Uiso 1 1 calc R U . . .
C9 C 0.3281(6) 0.7421(4) 0.28496(17) 0.161(2) Uani 1 1 d D U . . .
C10 C 0.4221(6) 0.7452(5) 0.2982(2) 0.190(3) Uani 1 1 d . U . . .
H10 H 0.461683 0.795422 0.287290 0.228 Uiso 1 1 calc R U . . .
C11 C 0.4638(7) 0.6726(5) 0.3290(2) 0.198(3) Uani 1 1 d D U . . .
H11 H 0.531578 0.674022 0.336278 0.238 Uiso 0.6 1 calc R U P F 2
C8 C 0.2859(6) 0.8236(4) 0.2546(2) 0.171(2) Uani 1 1 d D U . . .
C15A C 0.7339(8) 0.3385(6) 0.3970(3) 0.244(4) Uani 0.8 1 d D U P G 1
H15A H 0.774708 0.308975 0.422886 0.366 Uiso 0.8 1 calc R U P G 1
H15B H 0.699924 0.391823 0.411884 0.366 Uiso 0.8 1 calc R U P G 1
H15C H 0.775028 0.359658 0.368916 0.366 Uiso 0.8 1 calc R U P G 1
C16A C 0.5635(10) 0.6854(14) 0.3503(8) 0.217(6) Uani 0.4 1 d D U P H 1
H16A H 0.576918 0.636140 0.374917 0.325 Uiso 0.4 1 calc R U P H 1
H16B H 0.567557 0.745926 0.367112 0.325 Uiso 0.4 1 calc R U P H 1
H16C H 0.611511 0.682581 0.322837 0.325 Uiso 0.4 1 calc R U P H 1
C16B C 0.2495(9) 0.5138(8) 0.3488(6) 0.230(5) Uani 0.6 1 d D U P I 2
H16D H 0.283200 0.455795 0.340489 0.346 Uiso 0.6 1 calc R U P I 2
H16E H 0.185975 0.515112 0.331786 0.346 Uiso 0.6 1 calc R U P I 2
H16F H 0.240070 0.517884 0.385507 0.346 Uiso 0.6 1 calc R U P I 2
C15B C 0.3889(11) 0.237(2) 0.3697(8) 0.246(12) Uani 0.2 1 d D U P J 2
H15D H 0.362550 0.258451 0.337249 0.369 Uiso 0.2 1 d R U P J 2
H15E H 0.379349 0.285131 0.395475 0.369 Uiso 0.2 1 d R U P J 2
H15F H 0.354884 0.180229 0.380125 0.369 Uiso 0.2 1 d R U P J 2
C18A C 0.5049(8) 0.4556(7) 0.3672(3) 0.144(4) Uani 0.5 1 d G U P D 1
H18A H 0.500378 0.443130 0.331936 0.172 Uiso 0.5 1 calc R U P D 1
C17A C 0.4730(8) 0.5423(6) 0.3866(4) 0.136(4) Uani 0.5 1 d DG U P D 1
C22A C 0.4798(6) 0.5609(5) 0.4393(4) 0.132(3) Uani 0.5 1 d DG U P D 1
C21A C 0.5185(7) 0.4928(7) 0.4726(3) 0.126(4) Uani 0.5 1 d G U P D 1
C20A C 0.5504(8) 0.4061(6) 0.4531(4) 0.124(4) Uani 0.5 1 d G U P D 1
C19A C 0.5436(8) 0.3875(5) 0.4005(4) 0.128(4) Uani 0.5 1 d DG U P D 1
C23A C 0.4472(9) 0.6487(6) 0.4569(5) 0.143(4) Uani 0.5 1 d D U P D 1
H23A H 0.421706 0.693652 0.434187 0.172 Uiso 0.5 1 calc R U P D 1
C24A C 0.4540(9) 0.6667(12) 0.5096(5) 0.139(5) Uani 0.5 1 d D U P D 1
H24A H 0.461696 0.728903 0.520747 0.166 Uiso 0.5 1 calc R U P D 1
C26 C 0.089(2) 0.478(3) 0.507(3) 0.53(2) Uiso 0.4 1 d D U P . .
C25 C 0.178(2) 0.437(3) 0.515(3) 0.56(2) Uiso 0.4 1 d D U P . .


_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 0.8199 . ?
O1 C1 1.281(6) . ?
O2 C1 1.250(6) . ?
C1 C2 1.485(6) . ?
O3 C8 1.251(6) . ?
C7 H7 0.9300 . ?
C7 C2 1.333(8) . ?
C7 C6 1.398(8) . ?
C2 C3 1.323(9) . ?
O4 H4 0.8204 . ?
O4 C8 1.292(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(9) . ?
C6 C15A 1.491(8) . ?
C5 C4 1.300(9) . ?
C5 C19B 1.583(8) . ?
C5 C19A 1.555(9) . ?
C4 H4A 0.9300 . ?
C4 C3 1.385(9) . ?
C4 C15B 1.500(10) . ?
C3 H3 0.9300 . ?
C24B H24B 0.9300 . ?
C24B C20B 1.75(2) 5_666 ?
C24B C23B 1.3899(11) . ?
C17B C22B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B C12 1.513(8) . ?
C22B C21B 1.3900 . ?
C22B C23B 1.3909(10) . ?
C21B C21B 1.666(16) 5_666 ?
C21B C20B 1.3900 . ?
C20B C19B 1.3900 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C23B H23B 0.9300 . ?
C12 C13 1.410(8) . ?
C12 C11 1.309(9) . ?
C12 C17A 1.579(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(8) . ?
C13 C16B 1.473(8) . ?
C14 H14 0.9300 . ?
C14 C9 1.395(8) . ?
C9 C10 1.310(8) . ?
C9 C8 1.503(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.412(8) . ?
C11 H11 0.9300 . ?
C11 C16A 1.459(9) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.3900 . ?
C18A C19A 1.3900 . ?
C17A C22A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A C23A 1.3909(11) . ?
C21A C21A 1.516(15) 5_666 ?
C21A C20A 1.3900 . ?
C20A C19A 1.3900 . ?
C20A C24A 1.408(18) 5_666 ?
C23A H23A 0.9300 . ?
C23A C24A 1.3899(11) . ?
C24A H24A 0.9300 . ?
C26 C25 1.3501(11) . ?

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
C1 O1 H1 108.0 . . ?
O1 C1 C2 114.3(6) . . ?
O2 C1 O1 124.2(5) . . ?
O2 C1 C2 121.5(7) . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C7 C2 C1 120.8(7) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 C7 119.5(5) . . ?
C8 O4 H4 106.8 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C15A 118.4(9) . . ?
C5 C6 C7 119.2(7) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C15A 122.4(7) . . ?
C6 C5 C19B 129.5(8) . . ?
C6 C5 C19A 106.8(7) . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 C19B 112.1(8) . . ?
C4 C5 C19A 134.6(8) . . ?
C5 C4 H4A 119.0 . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 C15B 116.6(17) . . ?
C3 C4 H4A 119.0 . . ?
C3 C4 C15B 121.3(18) . . ?
C2 C3 C4 120.5(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C20B C24B H24B 123.6 5_666 . ?
C23B C24B H24B 123.6 . . ?
C22B C17B C18B 120.0 . . ?
C22B C17B C12 115.6(7) . . ?
C18B C17B C12 122.8(6) . . ?
C17B C22B C23B 123.5(9) . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B C23B 116.5(9) . . ?
C22B C21B C20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C20B C19B C5 124.0(7) . . ?
C18B C19B C5 114.3(7) . . ?
C18B C19B C20B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C24B C23B C22B 125.7(12) . . ?
C24B C23B H23B 117.1 . . ?
C22B C23B H23B 117.1 . . ?
C13 C12 C17B 106.6(7) . . ?
C13 C12 C17A 131.1(7) . . ?
C11 C12 C17B 134.5(8) . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 C17A 110.0(8) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C16B 119.8(8) . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C16B 120.9(9) . . ?
C13 C14 H14 120.7 . . ?
C9 C14 C13 118.6(7) . . ?
C9 C14 H14 120.7 . . ?
C14 C9 C8 121.1(7) . . ?
C10 C9 C14 120.6(5) . . ?
C10 C9 C8 118.3(7) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.7(8) . . ?
C12 C11 H11 119.1 . . ?
C12 C11 C16A 117.7(9) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C16A 119.1(11) . . ?
O3 C8 O4 125.6(5) . . ?
O3 C8 C9 118.6(7) . . ?
O4 C8 C9 115.8(7) . . ?
C6 C15A H15A 109.5 . . ?
C6 C15A H15B 109.5 . . ?
C6 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C11 C16A H16A 109.5 . . ?
C11 C16A H16B 109.5 . . ?
C11 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C4 C15B H15D 109.6 . . ?
C4 C15B H15E 108.6 . . ?
C4 C15B H15F 110.2 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C17A C12 114.7(7) . . ?
C22A C17A C12 123.9(7) . . ?
C22A C17A C18A 120.0 . . ?
C17A C22A C21A 120.0 . . ?
C17A C22A C23A 117.9(9) . . ?
C21A C22A C23A 122.1(9) . . ?
C22A C21A C21A 111.3(12) . 5_666 ?
C20A C21A C22A 120.0 . . ?
C20A C21A C21A 123.9(12) . 5_666 ?
C21A C20A C19A 120.0 . . ?
C21A C20A C24A 112.5(9) . 5_666 ?
C19A C20A C24A 121.9(10) . 5_666 ?
C18A C19A C5 119.5(7) . . ?
C20A C19A C5 119.2(7) . . ?
C20A C19A C18A 120.0 . . ?
C22A C23A H23A 121.2 . . ?
C24A C23A C22A 117.6(11) . . ?
C24A C23A H23A 121.2 . . ?
C20A C24A H24A 118.9 5_666 . ?
C23A C24A C20A 122.3(13) . 5_666 ?
C23A C24A H24A 118.9 . . ?

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 C1 C2 C7 -2.6(6) . . . . ?
O1 C1 C2 C3 177.7(5) . . . . ?
O2 C1 C2 C7 177.6(4) . . . . ?
O2 C1 C2 C3 -2.1(7) . . . . ?
C1 C2 C3 C4 179.6(5) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C7 C6 C5 C4 1.9(5) . . . . ?
C7 C6 C5 C19B 178.3(6) . . . . ?
C7 C6 C5 C19A -172.9(5) . . . . ?
C2 C7 C6 C5 -0.8(3) . . . . ?
C2 C7 C6 C15A 178.7(3) . . . . ?
C6 C7 C2 C1 -179.8(4) . . . . ?
C6 C7 C2 C3 0.0(3) . . . . ?
C6 C5 C4 C3 -2.1(7) . . . . ?
C6 C5 C4 C15B 178.9(5) . . . . ?
C6 C5 C19B C20B -62.5(8) . . . . ?
C6 C5 C19B C18B 102.7(7) . . . . ?
C6 C5 C19A C18A 110.7(6) . . . . ?
C6 C5 C19A C20A -82.2(6) . . . . ?
C5 C4 C3 C2 1.2(8) . . . . ?
C5 C19B C18B C17B -165.9(7) . . . . ?
C4 C5 C19B C20B 114.1(6) . . . . ?
C4 C5 C19B C18B -80.7(7) . . . . ?
C4 C5 C19A C18A -62.8(9) . . . . ?
C4 C5 C19A C20A 104.3(8) . . . . ?
C24B C20B C19B C5 10.1(11) 5_666 . . . ?
C24B C20B C19B C18B -154.3(10) 5_666 . . . ?
C17B C22B C21B C21B 149.2(13) . . . 5_666 ?
C17B C22B C21B C20B 0.0 . . . . ?
C17B C22B C23B C24B -179.2(4) . . . . ?
C17B C12 C13 C14 174.5(5) . . . . ?
C17B C12 C13 C16B -3.4(10) . . . . ?
C17B C12 C11 C10 -172.9(7) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C22B C17B C12 C13 -105.4(6) . . . . ?
C22B C17B C12 C11 75.5(9) . . . . ?
C22B C21B C20B C24B 152.8(10) . . . 5_666 ?
C22B C21B C20B C19B 0.0 . . . . ?
C21B C22B C23B C24B 1.1(7) . . . . ?
C21B C21B C20B C24B -0.7(6) 5_666 . . 5_666 ?
C21B C21B C20B C19B -153.5(13) 5_666 . . . ?
C21B C20B C19B C5 164.4(8) . . . . ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C24B C23B C22B 24.3(14) 5_666 . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C19B C5 C4 C3 -179.1(6) . . . . ?
C19B C5 C4 C15B 1.8(8) . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C18B C17B C22B C23B -179.7(3) . . . . ?
C18B C17B C12 C13 88.7(6) . . . . ?
C18B C17B C12 C11 -90.3(9) . . . . ?
C23B C22B C21B C21B -31.0(13) . . . 5_666 ?
C23B C22B C21B C20B 179.7(3) . . . . ?
C12 C17B C22B C21B -166.3(8) . . . . ?
C12 C17B C22B C23B 14.0(9) . . . . ?
C12 C17B C18B C19B 165.2(9) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C12 C17A C22A C21A 165.8(9) . . . . ?
C12 C17A C22A C23A -14.3(9) . . . . ?
C13 C12 C11 C10 8.1(10) . . . . ?
C13 C12 C11 C16A 174.4(11) . . . . ?
C13 C12 C17A C18A 75.8(8) . . . . ?
C13 C12 C17A C22A -90.7(9) . . . . ?
C13 C14 C9 C10 4.0(8) . . . . ?
C13 C14 C9 C8 -175.1(5) . . . . ?
C14 C9 C10 C11 -2.4(9) . . . . ?
C14 C9 C8 O3 -175.9(5) . . . . ?
C14 C9 C8 O4 3.9(8) . . . . ?
C9 C10 C11 C12 -3.9(10) . . . . ?
C9 C10 C11 C16A -169.9(11) . . . . ?
C10 C9 C8 O3 5.0(8) . . . . ?
C10 C9 C8 O4 -175.3(6) . . . . ?
C11 C12 C13 C14 -6.3(8) . . . . ?
C11 C12 C13 C16B 175.9(8) . . . . ?
C11 C12 C17A C18A -104.2(6) . . . . ?
C11 C12 C17A C22A 89.4(7) . . . . ?
C8 C9 C10 C11 176.7(5) . . . . ?
C15A C6 C5 C4 -177.6(4) . . . . ?
C15A C6 C5 C19A 7.6(6) . . . . ?
C16B C13 C14 C9 178.1(8) . . . . ?
C15B C4 C3 C2 -179.7(5) . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C17A C22A C23A 179.9(3) . . . . ?
C17A C12 C13 C14 173.8(6) . . . . ?
C17A C12 C11 C10 -171.9(7) . . . . ?
C17A C12 C11 C16A -5.7(13) . . . . ?
C17A C18A C19A C5 167.0(7) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C22A C21A C21A -156.2(13) . . . 5_666 ?
C17A C22A C21A C20A 0.0 . . . . ?
C17A C22A C23A C24A 179.9(4) . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C22A C21A C20A C24A -154.1(11) . . . 5_666 ?
C22A C23A C24A C20A -28.3(16) . . . 5_666 ?
C21A C22A C23A C24A -0.3(6) . . . . ?
C21A C21A C20A C19A 153.1(15) 5_666 . . . ?
C21A C21A C20A C24A -1.0(7) 5_666 . . 5_666 ?
C21A C20A C19A C5 -167.1(8) . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C19A C5 C4 C3 170.9(7) . . . . ?
C19A C18A C17A C12 -167.0(8) . . . . ?
C19A C18A C17A C22A 0.0 . . . . ?
C23A C22A C21A C21A 23.9(13) . . . 5_666 ?
C23A C22A C21A C20A -179.9(3) . . . . ?
C24A C20A C19A C5 -15.5(11) 5_666 . . . ?
C24A C20A C19A C18A 151.6(11) 5_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_c2h4_hof_zstu_5a_273k 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The low resolution of the data (sin(theta)/Lambda < 0.6) is due 
to limitations in crystal quality or experimental conditions. Despite this, 
the structure refinement converged well, and the model is consistent with 
the observed electron density. All key bond lengths and angles are within 
expected ranges, supporting the reliability of the structural analysis.
;
_vrf_PLAT043_c2h4_hof_zstu_5a_273k 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      16.81 Check 
RESPONSE: The difference between the calculated and reported molecular 
weight is due to the inclusion of ethene molecules in the 
reported weight, which were not accounted for in the initial calculation.
;
# end Validation Reply Form
