# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s6277l
_database_code_depnum_ccdc_archive 'CCDC 2295694'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 O2'
_chemical_formula_sum            'C15 H14 O2'
_chemical_formula_weight         226.26
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.0807(4)
_cell_length_b                   4.92885(12)
_cell_length_c                   23.4456(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.218(2)
_cell_angle_gamma                90
_cell_volume                     2380.91(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11742
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      75.8890
_cell_measurement_theta_min      2.5390
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.186
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  87.00   1.00    1.00    --   46.08  12.00 -97.00   44
  2  ω    147.00 197.00   1.00    3.00    --  108.20  12.00 -97.00   50
  3  ω     47.00 118.00   1.00    3.00    --  108.20  12.00 -97.00   71
  4  ω    -40.00 -15.00   1.00    1.00    --   43.52  40.00   0.00   25
  5  ω     19.00  44.00   1.00    1.00    --   43.52  12.00 -97.00   25
  6  ω     52.00  77.00   1.00    1.00    --   43.52  40.00   0.00   25
  7  ω    -42.00  81.00   1.00    1.00    --   46.08  20.00   0.00  123
  8  ω    -41.00 -15.00   1.00    1.00    --   46.08  60.00   0.00   26
  9  ω    -42.00  29.00   1.00    1.00    --   46.08  30.00  90.00   71
 10  ω     88.00 134.00   1.00    1.00    --   46.08  20.00   0.00   46
 11  ω    -41.00   0.00   1.00    1.00    --   46.08  40.00  30.00   41
 12  ω    109.00 135.00   1.00    1.00    --   46.08  40.00  30.00   26
 13  ω    -39.00 135.00   1.00    1.00    --   46.08  60.00  60.00  174
 14  ω    110.00 135.00   1.00    1.00    --   46.08  12.00 -97.00   25
 15  ω     94.00 120.00   1.00    3.00    --  108.20  57.00  72.41   26
 16  ω    125.00 165.00   1.00    3.00    --  108.20  58.00 -50.02   40
 17  ω    168.00 193.00   1.00    3.00    --  108.20  57.00  72.41   25
 18  ω     65.00  93.00   1.00    3.00    --  108.20  57.00  72.41   28
 19  ω     20.00  51.00   1.00    3.00    --  108.20  57.00  72.41   31
 20  ω     19.00  45.00   1.00    3.00    --  108.20  58.00 -50.02   26
 21  ω     19.00  45.00   1.00    3.00    --  108.20  59.00  -1.36   26
 22  ω     21.00  48.00   1.00    3.00    --  108.20  60.00  41.39   27
 23  ω    118.00 144.00   1.00    3.00    --  108.20  60.00  25.14   26
 24  ω     19.00  78.00   1.00    3.00    --  108.20  56.00 -16.94   59
 25  ω    109.00 198.00   1.00    3.00    --  108.20  60.00  41.39   89
 26  ω     20.00  55.00   1.00    3.00    --  108.20  50.00  30.00   35
 27  ω     20.00  46.00   1.00    3.00    --  108.20  55.00  33.91   26
 28  ω     19.00 198.00   1.00    3.00    --  108.20  30.00-150.00  179
 29  ω     19.00  45.00   1.00    3.00    --  108.20  56.00  60.95   26
 30  ω     20.00 187.00   1.00    3.00    --  108.20  30.00 -60.00  167
 31  ω     67.00  93.00   1.00    3.00    --  108.20  50.00  10.14   26
 32  ω     19.00  68.00   1.00    3.00    --  108.20  59.00 -43.02   49
 33  ω     19.00  60.00   1.00    3.00    --  108.20  50.00   0.00   41
 34  ω    158.00 184.00   1.00    3.00    --  108.20  46.00  48.77   26
 35  ω     69.00  94.00   1.00    3.00    --  108.20  50.00 -60.00   25
 36  ω     68.00  94.00   1.00    3.00    --  108.20  60.00  25.14   26
 37  ω    113.00 139.00   1.00    3.00    --  108.20  60.00 -26.90   26
 38  ω     19.00  44.00   1.00    3.00    --  108.20  50.00 -60.00   25
 39  ω     19.00  44.00   1.00    3.00    --  108.20  60.00 -26.90   25
 40  ω     19.00  45.00   1.00    3.00    --  108.20  40.00 -60.00   26
 41  ω     19.00  66.00   1.00    3.00    --  108.20  46.00  48.77   47
 42  ω    143.00 168.00   1.00    3.00    --  108.20  60.00 -34.22   25
 43  ω     83.00 198.00   1.00    3.00    --  108.20  40.00  30.00  115
 44  ω     20.00  63.00   1.00    3.00    --  108.20  45.00 -47.17   43
 45  ω     20.00  75.00   1.00    3.00    --  108.20  41.00 -76.77   55
 46  ω    130.00 156.00   1.00    3.00    --  108.20  41.00 -76.77   26
 47  ω     20.00  45.00   1.00    3.00    --  108.20  60.00  25.14   25
 48  ω     19.00  45.00   1.00    3.00    --  108.20  54.00  12.71   26
 49  ω     21.00  53.00   1.00    3.00    --  108.20  50.00 -30.00   32
 50  ω     19.00  45.00   1.00    3.00    --  108.20  58.00  66.28   26
 51  ω     19.00  46.00   1.00    3.00    --  108.20  50.00  90.00   27
 52  ω    107.00 132.00   1.00    3.00    --  108.20  60.00 -34.22   25
 53  ω    171.00 196.00   1.00    3.00    --  108.20  59.00  50.48   25
 54  ω     19.00  45.00   1.00    3.00    --  108.20  59.00  50.48   26
 55  ω     30.00  55.00   1.00    3.00    --  108.20  49.00  55.18   25
 56  ω     19.00  89.00   1.00    3.00    --  108.20  52.00  60.56   70
 57  ω     19.00  70.00   1.00    3.00    --  108.20  51.00  20.37   51
 58  ω     19.00  45.00   1.00    3.00    --  108.20  55.00  45.11   26
 59  ω     19.00  45.00   1.00    3.00    --  108.20  50.00  10.14   26
 60  ω     19.00  45.00   1.00    3.00    --  108.20  60.00 -34.22   26
 61  ω     19.00  45.00   1.00    3.00    --  108.20  49.00  29.00   26
 62  ω     19.00  46.00   1.00    3.00    --  108.20  59.00   2.30   27
 63  ω    139.00 164.00   1.00    3.00    --  108.20  59.00  -1.36   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0544989000
_diffrn_orient_matrix_UB_12      0.0660326000
_diffrn_orient_matrix_UB_13      0.0324131000
_diffrn_orient_matrix_UB_21      0.0495998000
_diffrn_orient_matrix_UB_22      -0.0064661000
_diffrn_orient_matrix_UB_23      0.0586386000
_diffrn_orient_matrix_UB_31      0.0127977000
_diffrn_orient_matrix_UB_32      0.3053238000
_diffrn_orient_matrix_UB_33      -0.0057619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4198
_reflns_number_total             4891
_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       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.047
_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)+(0.0761P)²+1.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1604
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C7(H7A,H7B), C28(H28A,H28B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C24(H24), C11(H11), C25(H25), C10(H10), C26(H26), C3(H3), C1(H1),
 C4(H4), C5(H5), C2(H2A), C16(H16), C20(H20), C17(H17), C18(H18), C19(H19)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4A)
;
_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
O2 O 0.74304(6) 0.0274(3) 0.40315(6) 0.0291(3) Uani 1 1 d . . . . .
H2 H 0.725701 0.181619 0.399334 0.044 Uiso 1 1 calc R U . . .
O1 O 0.90565(6) 0.3074(3) 0.49858(5) 0.0317(3) Uani 1 1 d . . . . .
O3 O 0.58765(6) 0.7988(3) 0.48832(5) 0.0318(3) Uani 1 1 d . . . . .
O4 O 0.69001(6) 0.5237(3) 0.38043(6) 0.0331(3) Uani 1 1 d . . . . .
H4A H 0.701497 0.687041 0.384452 0.050 Uiso 1 1 calc R U . . .
C8 C 0.89638(8) 0.3655(4) 0.44062(8) 0.0268(4) Uani 1 1 d . . . . .
C30 C 0.58028(8) 0.7275(4) 0.38319(8) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.56196(8) 0.8490(4) 0.43097(7) 0.0255(4) Uani 1 1 d . . . . .
C29 C 0.62173(8) 0.5091(4) 0.36277(8) 0.0273(4) Uani 1 1 d . . . . .
H29 H 0.605899 0.324140 0.370417 0.033 Uiso 1 1 calc R U . . .
C15 C 0.85023(8) 0.2502(4) 0.39574(8) 0.0254(4) Uani 1 1 d . . . . .
C9 C 0.93723(8) 0.5623(4) 0.42423(8) 0.0308(4) Uani 1 1 d . . . . .
H9 H 0.968912 0.647584 0.453600 0.037 Uiso 1 1 calc R U . . .
C12 C 0.84607(8) 0.3284(4) 0.33798(8) 0.0281(4) Uani 1 1 d . . . . .
C24 C 0.51234(8) 1.0430(4) 0.41827(8) 0.0286(4) Uani 1 1 d . . . . .
H24 H 0.498892 1.133376 0.449494 0.034 Uiso 1 1 calc R U . . .
C14 C 0.79906(8) 0.0288(4) 0.37865(8) 0.0267(4) Uani 1 1 d . . . . .
H14 H 0.819978 -0.154306 0.382567 0.032 Uiso 1 1 calc R U . . .
C11 C 0.88666(9) 0.5198(4) 0.32110(8) 0.0309(4) Uani 1 1 d . . . . .
H11 H 0.883454 0.569111 0.281416 0.037 Uiso 1 1 calc R U . . .
C27 C 0.55019(8) 0.7986(4) 0.32637(8) 0.0279(4) Uani 1 1 d . . . . .
C6 C 0.88102(8) 0.0740(4) 0.57978(8) 0.0302(4) Uani 1 1 d . . . . .
C25 C 0.48234(8) 1.1066(4) 0.36125(8) 0.0309(4) Uani 1 1 d . . . . .
H25 H 0.448570 1.237827 0.354633 0.037 Uiso 1 1 calc R U . . .
C21 C 0.66154(9) 0.5755(4) 0.56478(8) 0.0304(4) Uani 1 1 d . . . . .
C10 C 0.93271(9) 0.6356(4) 0.36645(9) 0.0325(4) Uani 1 1 d . . . . .
H10 H 0.961693 0.768414 0.357330 0.039 Uiso 1 1 calc R U . . .
C26 C 0.50023(9) 0.9835(4) 0.31314(8) 0.0308(4) Uani 1 1 d . . . . .
H26 H 0.479348 1.024600 0.274090 0.037 Uiso 1 1 calc R U . . .
C13 C 0.79075(9) 0.1359(4) 0.31413(8) 0.0313(4) Uani 1 1 d . . . . .
H13A H 0.800853 -0.000070 0.286255 0.038 Uiso 1 1 calc R U . . .
H13B H 0.748727 0.226587 0.298689 0.038 Uiso 1 1 calc R U . . .
C3 C 0.91710(9) 0.0143(4) 0.70076(8) 0.0337(4) Uani 1 1 d . . . . .
H3 H 0.929389 -0.006082 0.741913 0.040 Uiso 1 1 calc R U . . .
C1 C 0.92573(9) -0.1222(4) 0.60430(8) 0.0329(4) Uani 1 1 d . . . . .
H1 H 0.944102 -0.237528 0.579616 0.039 Uiso 1 1 calc R U . . .
C7 C 0.86239(9) 0.1082(4) 0.51483(8) 0.0329(4) Uani 1 1 d . . . . .
H7A H 0.866532 -0.066619 0.495141 0.040 Uiso 1 1 calc R U . . .
H7B H 0.816840 0.170512 0.503167 0.040 Uiso 1 1 calc R U . . .
C4 C 0.87211(10) 0.2110(4) 0.67657(9) 0.0365(4) Uani 1 1 d . . . . .
H4 H 0.853768 0.326022 0.701328 0.044 Uiso 1 1 calc R U . . .
C5 C 0.85392(9) 0.2402(4) 0.61658(9) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.822854 0.373932 0.600380 0.042 Uiso 1 1 calc R U . . .
C28 C 0.59085(10) 0.6026(4) 0.29886(8) 0.0338(4) Uani 1 1 d . . . . .
H28A H 0.621737 0.691852 0.278384 0.041 Uiso 1 1 calc R U . . .
H28B H 0.565366 0.460372 0.274334 0.041 Uiso 1 1 calc R U . . .
C2 C 0.94395(9) -0.1522(4) 0.66429(9) 0.0344(4) Uani 1 1 d . . . . .
H2A H 0.974810 -0.286736 0.680501 0.041 Uiso 1 1 calc R U . . .
C22 C 0.63737(9) 0.5927(4) 0.50005(8) 0.0342(4) Uani 1 1 d . . . . .
H22A H 0.673465 0.640344 0.480913 0.041 Uiso 1 1 calc R U . . .
H22B H 0.619311 0.415577 0.484584 0.041 Uiso 1 1 calc R U . . .
C16 C 0.63573(9) 0.3867(4) 0.59785(9) 0.0358(4) Uani 1 1 d . . . . .
H16 H 0.602657 0.266041 0.579169 0.043 Uiso 1 1 calc R U . . .
C20 C 0.71053(10) 0.7483(4) 0.59280(9) 0.0357(4) Uani 1 1 d . . . . .
H20 H 0.728664 0.877128 0.570682 0.043 Uiso 1 1 calc R U . . .
C17 C 0.65803(10) 0.3738(5) 0.65793(9) 0.0398(5) Uani 1 1 d . . . . .
H17 H 0.639923 0.245717 0.680236 0.048 Uiso 1 1 calc R U . . .
C18 C 0.70654(10) 0.5472(5) 0.68530(9) 0.0389(5) Uani 1 1 d . . . . .
H18 H 0.721654 0.538373 0.726415 0.047 Uiso 1 1 calc R U . . .
C19 C 0.73318(10) 0.7339(5) 0.65292(9) 0.0404(5) Uani 1 1 d . . . . .
H19 H 0.766822 0.851829 0.671717 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.8400 . ?
O2 C14 1.418(2) . ?
O1 C8 1.362(2) . ?
O1 C7 1.445(2) . ?
O3 C23 1.362(2) . ?
O3 C22 1.444(2) . ?
O4 H4A 0.8400 . ?
O4 C29 1.413(2) . ?
C8 C15 1.394(2) . ?
C8 C9 1.403(3) . ?
C30 C23 1.395(2) . ?
C30 C29 1.526(2) . ?
C30 C27 1.394(2) . ?
C23 C24 1.402(2) . ?
C29 H29 1.0000 . ?
C29 C28 1.571(3) . ?
C15 C12 1.393(2) . ?
C15 C14 1.527(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C12 C11 1.386(3) . ?
C12 C13 1.516(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C14 H14 1.0000 . ?
C14 C13 1.577(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.401(3) . ?
C27 C26 1.377(3) . ?
C27 C28 1.523(2) . ?
C6 C1 1.387(3) . ?
C6 C7 1.500(3) . ?
C6 C5 1.397(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(3) . ?
C21 C22 1.498(3) . ?
C21 C16 1.393(3) . ?
C21 C20 1.391(3) . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 H2A 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O2 H2 109.5 . . ?
C8 O1 C7 116.15(13) . . ?
C23 O3 C22 115.91(14) . . ?
C29 O4 H4A 109.5 . . ?
O1 C8 C15 126.67(16) . . ?
O1 C8 C9 116.85(15) . . ?
C15 C8 C9 116.47(16) . . ?
C23 C30 C29 146.00(17) . . ?
C27 C30 C23 120.82(16) . . ?
C27 C30 C29 93.00(14) . . ?
O3 C23 C30 126.53(16) . . ?
O3 C23 C24 117.17(15) . . ?
C30 C23 C24 116.30(16) . . ?
O4 C29 C30 119.17(15) . . ?
O4 C29 H29 110.6 . . ?
O4 C29 C28 117.09(14) . . ?
C30 C29 H29 110.6 . . ?
C30 C29 C28 86.74(13) . . ?
C28 C29 H29 110.6 . . ?
C8 C15 C14 146.18(17) . . ?
C12 C15 C8 120.75(17) . . ?
C12 C15 C14 92.70(14) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.92(17) . . ?
C10 C9 H9 119.0 . . ?
C15 C12 C13 94.05(15) . . ?
C11 C12 C15 123.38(17) . . ?
C11 C12 C13 142.55(17) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.72(16) . . ?
C25 C24 H24 119.1 . . ?
O2 C14 C15 119.97(15) . . ?
O2 C14 H14 110.3 . . ?
O2 C14 C13 117.21(14) . . ?
C15 C14 H14 110.3 . . ?
C15 C14 C13 86.64(13) . . ?
C13 C14 H14 110.3 . . ?
C12 C11 H11 122.2 . . ?
C12 C11 C10 115.54(17) . . ?
C10 C11 H11 122.2 . . ?
C30 C27 C28 93.57(15) . . ?
C26 C27 C30 123.59(17) . . ?
C26 C27 C28 142.79(17) . . ?
C1 C6 C7 120.53(17) . . ?
C1 C6 C5 118.94(18) . . ?
C5 C6 C7 120.53(18) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.15(17) . . ?
C26 C25 H25 118.9 . . ?
C16 C21 C22 120.82(18) . . ?
C20 C21 C22 120.22(18) . . ?
C20 C21 C16 118.96(18) . . ?
C9 C10 C11 121.93(18) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C27 C26 C25 115.37(17) . . ?
C27 C26 H26 122.3 . . ?
C25 C26 H26 122.3 . . ?
C12 C13 C14 86.28(13) . . ?
C12 C13 H13A 114.3 . . ?
C12 C13 H13B 114.3 . . ?
C14 C13 H13A 114.3 . . ?
C14 C13 H13B 114.3 . . ?
H13A C13 H13B 111.4 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.52(18) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.87(18) . . ?
C2 C1 H1 119.6 . . ?
O1 C7 C6 107.46(14) . . ?
O1 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.32(18) . . ?
C5 C4 H4 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.33(19) . . ?
C4 C5 H5 119.8 . . ?
C29 C28 H28A 114.2 . . ?
C29 C28 H28B 114.2 . . ?
C27 C28 C29 86.50(13) . . ?
C27 C28 H28A 114.2 . . ?
C27 C28 H28B 114.2 . . ?
H28A C28 H28B 111.4 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 C3 120.02(18) . . ?
C1 C2 H2A 120.0 . . ?
O3 C22 C21 108.08(14) . . ?
O3 C22 H22A 110.1 . . ?
O3 C22 H22B 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C21 C16 H16 119.8 . . ?
C17 C16 C21 120.44(19) . . ?
C17 C16 H16 119.8 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.58(19) . . ?
C19 C20 H20 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.07(19) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.15(19) . . ?
C19 C18 H18 119.9 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C14 C13 C12 126.25(16) . . . . ?
O1 C8 C15 C12 -179.90(16) . . . . ?
O1 C8 C15 C14 -9.4(4) . . . . ?
O1 C8 C9 C10 179.29(16) . . . . ?
O3 C23 C24 C25 -179.15(16) . . . . ?
O4 C29 C28 C27 -124.33(16) . . . . ?
C8 O1 C7 C6 179.72(15) . . . . ?
C8 C15 C12 C11 0.5(3) . . . . ?
C8 C15 C12 C13 179.34(16) . . . . ?
C8 C15 C14 O2 64.1(3) . . . . ?
C8 C15 C14 C13 -176.3(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C30 C23 C24 C25 1.2(3) . . . . ?
C30 C29 C28 C27 -3.05(13) . . . . ?
C30 C27 C26 C25 2.2(3) . . . . ?
C30 C27 C28 C29 3.34(14) . . . . ?
C23 O3 C22 C21 177.47(15) . . . . ?
C23 C30 C29 O4 -62.8(3) . . . . ?
C23 C30 C29 C28 177.9(3) . . . . ?
C23 C30 C27 C26 -1.8(3) . . . . ?
C23 C30 C27 C28 -179.88(17) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C29 C30 C23 O3 6.7(4) . . . . ?
C29 C30 C23 C24 -173.6(2) . . . . ?
C29 C30 C27 C26 174.63(18) . . . . ?
C29 C30 C27 C28 -3.44(14) . . . . ?
C15 C8 C9 C10 -0.9(3) . . . . ?
C15 C12 C11 C10 -0.8(3) . . . . ?
C15 C12 C13 C14 -4.47(14) . . . . ?
C15 C14 C13 C12 4.08(12) . . . . ?
C9 C8 C15 C12 0.3(2) . . . . ?
C9 C8 C15 C14 170.8(2) . . . . ?
C12 C15 C14 O2 -124.09(16) . . . . ?
C12 C15 C14 C13 -4.43(13) . . . . ?
C12 C11 C10 C9 0.2(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C14 C15 C12 C11 -174.20(17) . . . . ?
C14 C15 C12 C13 4.61(14) . . . . ?
C11 C12 C13 C14 173.9(3) . . . . ?
C27 C30 C23 O3 -179.61(16) . . . . ?
C27 C30 C23 C24 0.0(3) . . . . ?
C27 C30 C29 O4 122.70(17) . . . . ?
C27 C30 C29 C28 3.33(14) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
C26 C27 C28 C29 -174.0(3) . . . . ?
C13 C12 C11 C10 -178.8(2) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C1 C6 C7 O1 -91.3(2) . . . . ?
C1 C6 C5 C4 0.7(3) . . . . ?
C7 O1 C8 C15 -0.9(3) . . . . ?
C7 O1 C8 C9 178.88(16) . . . . ?
C7 C6 C1 C2 178.97(17) . . . . ?
C7 C6 C5 C4 -178.86(17) . . . . ?
C4 C3 C2 C1 -0.2(3) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C5 C6 C7 O1 88.3(2) . . . . ?
C28 C27 C26 C25 179.0(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C22 O3 C23 C30 -2.0(3) . . . . ?
C22 O3 C23 C24 178.32(16) . . . . ?
C22 C21 C16 C17 -179.43(18) . . . . ?
C22 C21 C20 C19 179.90(18) . . . . ?
C16 C21 C22 O3 94.5(2) . . . . ?
C16 C21 C20 C19 -0.4(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C20 C21 C22 O3 -85.8(2) . . . . ?
C20 C21 C16 C17 0.8(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.853
_oxdiff_exptl_absorpt_empirical_full_min 0.610
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_s6053l
_database_code_depnum_ccdc_archive 'CCDC 2295695'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 O4'
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5231(19)
_cell_length_b                   8.2852(7)
_cell_length_c                   24.9724(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.323(8)
_cell_angle_gamma                90
_cell_volume                     4694.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      63.8820
_cell_measurement_theta_min      2.3030
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.50a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49445
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.192
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00   2.00   1.00    5.00    --   43.53  40.00-120.00   47
  2  ω     33.00 133.00   1.00    5.00    --   43.53  50.00 150.00  100
  3  ω    -29.00  -3.00   1.00    5.00    --   43.53  50.00 150.00   26
  4  ω    -43.00   5.00   1.00    5.00    --   46.07  60.00-120.00   48
  5  ω    -11.00 103.00   1.00    5.00    --   46.07  60.00 -90.00  114
  6  ω    -41.00 -16.00   1.00    5.00    --   46.07  20.00 -90.00   25
  7  ω     55.00  82.00   1.00    5.00    --   46.07  60.00-120.00   27
  8  ω    -43.00 135.00   1.00    5.00    --   46.07  60.00 -60.00  178
  9  ω    173.00 198.00   1.00   10.00    --  108.20  52.00 -34.56   25
 10  ω     19.00  45.00   1.00   10.00    --  108.20  53.00 -19.80   26
 11  ω     19.00  45.00   1.00   10.00    --  108.20  52.00 -34.56   26
 12  ω     19.00  45.00   1.00   10.00    --  108.20  57.00 -84.71   26
 13  ω     19.00  46.00   1.00   10.00    --  108.20  56.00 -82.05   27
 14  ω     20.00 132.00   1.00   10.00    --  108.20  40.00 -90.00  112
 15  ω     19.00  46.00   1.00   10.00    --  108.20  55.00 -16.37   27
 16  ω     93.00 119.00   1.00   10.00    --  108.20  59.00-113.47   26
 17  ω     19.00  45.00   1.00   10.00    --  108.20  50.00-150.00   26
 18  ω     19.00  45.00   1.00   10.00    --  108.20  59.00-113.47   26
 19  ω     19.00  44.00   1.00   10.00    --  108.20  52.00 -46.59   25
 20  ω     86.00 124.00   1.00   10.00    --  108.20  50.00-150.00   38
 21  ω     19.00  46.00   1.00   10.00    --  108.20  50.00   0.00   27
 22  ω     19.00  51.00   1.00   10.00    --  108.20  40.00   0.00   32
 23  ω     83.00 113.00   1.00   10.00    --  108.20  40.00   0.00   30
 24  ω     19.00  45.00   1.00   10.00    --  108.20  50.00 -60.00   26
 25  ω     19.00  45.00   1.00   10.00    --  108.20  50.00-120.00   26
 26  ω     19.00  44.00   1.00   10.00    --  108.20  50.00 -90.00   25
 27  ω     19.00 197.00   1.00   10.00    --  108.20  53.00-140.56  178
 28  ω     19.00 138.00   1.00   10.00    --  108.20  40.00-120.00  119
 29  ω     19.00 197.00   1.00   10.00    --  108.20  40.00 -30.00  178
 30  ω     19.00 116.00   1.00   10.00    --  108.20  40.00 -60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0190998000
_diffrn_orient_matrix_UB_12      -0.0036604000
_diffrn_orient_matrix_UB_13      -0.0544335000
_diffrn_orient_matrix_UB_21      0.0630824000
_diffrn_orient_matrix_UB_22      0.0476433000
_diffrn_orient_matrix_UB_23      0.0321625000
_diffrn_orient_matrix_UB_31      0.0163592000
_diffrn_orient_matrix_UB_32      -0.1796636000
_diffrn_orient_matrix_UB_33      0.0096979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5128
_reflns_number_total             9419
_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       'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.50a (Rigaku OD, 2022)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00124(12)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.029
_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)+(0.0824P)²+2.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.2012
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C37(H37), C38(H38), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C6(H6A,H6B), C46(H46A,H46B), C7(H7A,H7B), C26(H26A,H26B),
 C45(H45A,H45B), C18(H18A,H18B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C24(H24), C4(H4), C20(H20), C3(H3), C41(H41), C9(H9), C10(H10),
 C28(H28), C57(H57), C55(H55), C49(H49), C48(H48), C43(H43), C2(H2), C22(H22),
 C58(H58), C32(H32), C64(H64), C54(H54), C11(H11), C62(H62), C31(H31), C42(H42),
  C56(H56), C65(H65), C66(H66), C30(H30), C63(H63), C23(H23), C29(H29), C21(H21)
2.d Idealised tetrahedral OH refined as rotating group:
 O33(H33), O67(H67), O68(H68), O34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O33 O 0.52993(10) 0.2297(3) 0.14451(10) 0.0384(6) Uani 1 1 d . . . . .
H33 H 0.519283 0.315664 0.156844 0.058 Uiso 1 1 calc R U . . .
O67 O 0.44321(10) 0.7286(3) 0.12878(10) 0.0393(6) Uani 1 1 d . . . . .
H67 H 0.459536 0.807625 0.147812 0.059 Uiso 1 1 calc R U . . .
O25 O 0.67777(10) 0.2017(3) 0.26538(10) 0.0403(6) Uani 1 1 d . . . . .
O51 O 0.38236(10) 0.2286(3) 0.22446(10) 0.0391(6) Uani 1 1 d . . . . .
O17 O 0.60521(10) -0.2737(3) 0.26431(9) 0.0368(6) Uani 1 1 d . . . . .
O59 O 0.30959(10) 0.7044(3) 0.19693(10) 0.0395(6) Uani 1 1 d . . . . .
C15 C 0.55664(14) -0.0136(4) 0.20093(15) 0.0351(8) Uani 1 1 d . . . . .
H15 H 0.572357 -0.026800 0.241994 0.042 Uiso 1 1 calc R U . . .
O68 O 0.48761(9) 0.4850(3) 0.18993(11) 0.0396(6) Uani 1 1 d . . . . .
H68 H 0.499209 0.566889 0.176017 0.059 Uiso 1 1 calc R U . . .
C37 C 0.42408(14) 0.4862(4) 0.17710(15) 0.0353(8) Uani 1 1 d . . . . .
H37 H 0.413891 0.473970 0.213308 0.042 Uiso 1 1 calc R U . . .
C1 C 0.60313(14) -0.2873(4) 0.20886(14) 0.0321(7) Uani 1 1 d . . . . .
C50 C 0.35212(15) 0.0780(5) 0.13917(15) 0.0385(8) Uani 1 1 d . . . . .
H50 H 0.337433 -0.006541 0.157496 0.046 Uiso 1 1 calc R U . . .
C16 C 0.57852(14) -0.1571(4) 0.17470(14) 0.0315(7) Uani 1 1 d . . . . .
O34 O 0.49311(9) -0.0144(3) 0.18962(11) 0.0384(6) Uani 1 1 d . . . . .
H34 H 0.479246 0.066927 0.170540 0.058 Uiso 1 1 calc R U . . .
C24 C 0.53569(18) -0.3033(6) 0.34290(19) 0.0533(11) Uani 1 1 d . . . . .
H24 H 0.512209 -0.266621 0.308007 0.064 Uiso 1 1 calc R U . . .
C4 C 0.59511(15) -0.3069(5) 0.09704(15) 0.0390(8) Uani 1 1 d . . . . .
H4 H 0.592154 -0.314754 0.058447 0.047 Uiso 1 1 calc R U . . .
C40 C 0.29320(15) 0.6908(4) 0.13992(15) 0.0365(8) Uani 1 1 d . . . . .
C13 C 0.63372(14) 0.1588(4) 0.17066(15) 0.0341(8) Uani 1 1 d . . . . .
C60 C 0.26380(15) 0.7255(5) 0.22414(16) 0.0444(9) Uani 1 1 d . . . . .
H60A H 0.232499 0.644040 0.210702 0.053 Uiso 1 1 calc R U . . .
H60B H 0.246095 0.834138 0.215954 0.053 Uiso 1 1 calc R U . . .
C6 C 0.54406(16) -0.0411(5) 0.07738(15) 0.0395(9) Uani 1 1 d . . . . .
H6A H 0.512375 0.008982 0.091109 0.047 Uiso 1 1 calc R U . . .
H6B H 0.525326 -0.092474 0.041233 0.047 Uiso 1 1 calc R U . . .
C36 C 0.39807(14) 0.3409(4) 0.14240(15) 0.0348(8) Uani 1 1 d . . . . .
C39 C 0.34049(15) 0.6558(4) 0.11631(15) 0.0352(8) Uani 1 1 d . . . . .
C20 C 0.62130(18) -0.4381(5) 0.39759(15) 0.0478(10) Uani 1 1 d . . . . .
H20 H 0.657195 -0.493924 0.400140 0.057 Uiso 1 1 calc R U . . .
C3 C 0.62102(15) -0.4313(5) 0.13207(15) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.636301 -0.522626 0.117552 0.045 Uiso 1 1 calc R U . . .
C41 C 0.23649(15) 0.7092(5) 0.10743(16) 0.0433(9) Uani 1 1 d . . . . .
H41 H 0.205493 0.736346 0.123659 0.052 Uiso 1 1 calc R U . . .
C46 C 0.41967(15) 0.4561(4) 0.05635(15) 0.0377(8) Uani 1 1 d . . . . .
H46A H 0.435384 0.405670 0.027266 0.045 Uiso 1 1 calc R U . . .
H46B H 0.452908 0.509805 0.083112 0.045 Uiso 1 1 calc R U . . .
C7 C 0.58607(16) 0.0943(5) 0.06783(15) 0.0411(9) Uani 1 1 d . . . . .
H7A H 0.601691 0.061583 0.036324 0.049 Uiso 1 1 calc R U . . .
H7B H 0.562373 0.193215 0.056407 0.049 Uiso 1 1 calc R U . . .
C9 C 0.69237(16) 0.1584(5) 0.10473(17) 0.0413(9) Uani 1 1 d . . . . .
H9 H 0.695389 0.145391 0.067780 0.050 Uiso 1 1 calc R U . . .
C10 C 0.74193(16) 0.1980(5) 0.14636(16) 0.0444(9) Uani 1 1 d . . . . .
H10 H 0.778300 0.215709 0.137491 0.053 Uiso 1 1 calc R U . . .
C5 C 0.57320(14) -0.1700(4) 0.11760(14) 0.0351(8) Uani 1 1 d . . . . .
C12 C 0.68525(15) 0.1889(4) 0.21251(15) 0.0356(8) Uani 1 1 d . . . . .
C28 C 0.66155(17) 0.0760(6) 0.36396(17) 0.0494(10) Uani 1 1 d . . . . .
H28 H 0.641422 0.020250 0.331189 0.059 Uiso 1 1 calc R U . . .
C57 C 0.43248(18) 0.0885(6) 0.41390(17) 0.0556(11) Uani 1 1 d . . . . .
H57 H 0.419629 0.044722 0.443863 0.067 Uiso 1 1 calc R U . . .
C38 C 0.40221(14) 0.6559(4) 0.15482(15) 0.0348(8) Uani 1 1 d . . . . .
H38 H 0.401331 0.724209 0.187610 0.042 Uiso 1 1 calc R U . . .
C47 C 0.39561(14) 0.3258(4) 0.08613(14) 0.0349(8) Uani 1 1 d . . . . .
C55 C 0.50103(19) 0.2475(6) 0.38058(18) 0.0565(11) Uani 1 1 d . . . . .
H55 H 0.535398 0.312951 0.387827 0.068 Uiso 1 1 calc R U . . .
C49 C 0.34851(16) 0.0656(5) 0.08312(15) 0.0406(9) Uani 1 1 d . . . . .
H49 H 0.330740 -0.026256 0.062655 0.049 Uiso 1 1 calc R U . . .
C53 C 0.41902(15) 0.1221(5) 0.31539(15) 0.0384(8) Uani 1 1 d . . . . .
C48 C 0.37095(15) 0.1880(4) 0.05718(15) 0.0384(8) Uani 1 1 d . . . . .
H48 H 0.369543 0.178039 0.018952 0.046 Uiso 1 1 calc R U . . .
C43 C 0.26963(16) 0.6445(5) 0.02703(16) 0.0432(9) Uani 1 1 d . . . . .
H43 H 0.260523 0.625013 -0.011804 0.052 Uiso 1 1 calc R U . . .
C2 C 0.62466(14) -0.4226(4) 0.18801(15) 0.0349(8) Uani 1 1 d . . . . .
H2 H 0.641773 -0.508529 0.212067 0.042 Uiso 1 1 calc R U . . .
C27 C 0.70906(15) 0.1744(5) 0.36330(15) 0.0394(9) Uani 1 1 d . . . . .
C35 C 0.37696(14) 0.2125(4) 0.16835(14) 0.0329(8) Uani 1 1 d . . . . .
C22 C 0.5521(3) -0.3307(7) 0.4417(2) 0.0780(17) Uani 1 1 d . . . . .
H22 H 0.539708 -0.311984 0.474405 0.094 Uiso 1 1 calc R U . . .
C58 C 0.40065(16) 0.0590(5) 0.35930(16) 0.0446(9) Uani 1 1 d . . . . .
H58 H 0.365970 -0.005047 0.352148 0.053 Uiso 1 1 calc R U . . .
C26 C 0.72943(15) 0.1935(5) 0.31127(15) 0.0442(9) Uani 1 1 d . . . . .
H26A H 0.753047 0.293264 0.313269 0.053 Uiso 1 1 calc R U . . .
H26B H 0.754172 0.100389 0.306803 0.053 Uiso 1 1 calc R U . . .
C45 C 0.37372(16) 0.5849(5) 0.02912(15) 0.0415(9) Uani 1 1 d . . . . .
H45A H 0.395169 0.684574 0.024492 0.050 Uiso 1 1 calc R U . . .
H45B H 0.352900 0.546583 -0.008494 0.050 Uiso 1 1 calc R U . . .
C32 C 0.73898(17) 0.2511(5) 0.41204(16) 0.0464(10) Uani 1 1 d . . . . .
H32 H 0.772385 0.315946 0.412397 0.056 Uiso 1 1 calc R U . . .
C19 C 0.58800(16) -0.3850(5) 0.34620(15) 0.0385(8) Uani 1 1 d . . . . .
C64 C 0.3318(2) 0.6618(6) 0.39947(19) 0.0564(11) Uani 1 1 d . . . . .
H64 H 0.345971 0.645474 0.438384 0.068 Uiso 1 1 calc R U . . .
C54 C 0.46928(17) 0.2183(5) 0.32647(17) 0.0486(10) Uani 1 1 d . . . . .
H54 H 0.481845 0.264041 0.296639 0.058 Uiso 1 1 calc R U . . .
C18 C 0.60668(15) -0.4223(5) 0.29493(14) 0.0371(8) Uani 1 1 d . . . . .
H18A H 0.647032 -0.467766 0.304862 0.045 Uiso 1 1 calc R U . . .
H18B H 0.579639 -0.502435 0.272048 0.045 Uiso 1 1 calc R U . . .
C8 C 0.63785(15) 0.1370(4) 0.11622(15) 0.0368(8) Uani 1 1 d . . . . .
C11 C 0.73922(15) 0.2124(5) 0.20113(16) 0.0420(9) Uani 1 1 d . . . . .
H11 H 0.773424 0.237524 0.229947 0.050 Uiso 1 1 calc R U . . .
C62 C 0.26345(17) 0.7833(5) 0.32198(17) 0.0466(10) Uani 1 1 d . . . . .
H62 H 0.230321 0.851220 0.307935 0.056 Uiso 1 1 calc R U . . .
C31 C 0.72079(19) 0.2343(5) 0.46015(17) 0.0529(11) Uani 1 1 d . . . . .
H31 H 0.741437 0.288106 0.493164 0.063 Uiso 1 1 calc R U . . .
C42 C 0.22536(16) 0.6876(5) 0.05070(16) 0.0461(10) Uani 1 1 d . . . . .
H42 H 0.186514 0.702708 0.027747 0.055 Uiso 1 1 calc R U . . .
C56 C 0.48286(19) 0.1818(6) 0.42415(18) 0.0563(11) Uani 1 1 d . . . . .
H56 H 0.505097 0.200859 0.461296 0.068 Uiso 1 1 calc R U . . .
C61 C 0.28986(16) 0.7067(5) 0.28540(16) 0.0430(9) Uani 1 1 d . . . . .
C65 C 0.35879(19) 0.5839(6) 0.36334(18) 0.0574(11) Uani 1 1 d . . . . .
H65 H 0.391770 0.515817 0.377803 0.069 Uiso 1 1 calc R U . . .
C66 C 0.33805(17) 0.6048(5) 0.30663(17) 0.0478(10) Uani 1 1 d . . . . .
H66 H 0.356382 0.550242 0.282166 0.057 Uiso 1 1 calc R U . . .
C30 C 0.67249(18) 0.1391(5) 0.45998(17) 0.0502(10) Uani 1 1 d . . . . .
H30 H 0.659472 0.129151 0.492742 0.060 Uiso 1 1 calc R U . . .
C44 C 0.32791(15) 0.6290(4) 0.05911(15) 0.0369(8) Uani 1 1 d . . . . .
C63 C 0.2849(2) 0.7619(6) 0.37889(18) 0.0552(11) Uani 1 1 d . . . . .
H63 H 0.266967 0.816799 0.403569 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5178(2) -0.2755(7) 0.3908(2) 0.0733(15) Uani 1 1 d . . . . .
H23 H 0.482212 -0.218831 0.388861 0.088 Uiso 1 1 calc R U . . .
C29 C 0.64307(17) 0.0582(6) 0.41224(17) 0.0522(11) Uani 1 1 d . . . . .
H29 H 0.610421 -0.009133 0.412365 0.063 Uiso 1 1 calc R U . . .
C14 C 0.57614(14) 0.1558(4) 0.18672(14) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.581756 0.223358 0.220919 0.040 Uiso 1 1 calc R U . . .
C52 C 0.38672(15) 0.0832(5) 0.25658(15) 0.0380(8) Uani 1 1 d . . . . .
H52A H 0.408328 -0.000435 0.241567 0.046 Uiso 1 1 calc R U . . .
H52B H 0.346869 0.041501 0.255003 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6033(2) -0.4114(7) 0.44492(18) 0.0658(14) Uani 1 1 d . . . . .
H21 H 0.626465 -0.449122 0.479780 0.079 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
O33 H33 0.8400 . ?
O33 C14 1.436(4) . ?
O67 H67 0.8400 . ?
O67 C38 1.431(4) . ?
O25 C12 1.381(4) . ?
O25 C26 1.435(4) . ?
O51 C35 1.380(4) . ?
O51 C52 1.436(4) . ?
O17 C1 1.377(4) . ?
O17 C18 1.445(4) . ?
O59 C40 1.378(4) . ?
O59 C60 1.428(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.512(5) . ?
C15 O34 1.446(4) . ?
C15 C14 1.547(5) . ?
O68 H68 0.8400 . ?
O68 C37 1.443(4) . ?
C37 H37 1.0000 . ?
C37 C36 1.514(5) . ?
C37 C38 1.550(5) . ?
C1 C16 1.402(5) . ?
C1 C2 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(5) . ?
C50 C35 1.374(5) . ?
C16 C5 1.402(5) . ?
O34 H34 0.8400 . ?
C24 H24 0.9500 . ?
C24 C19 1.387(5) . ?
C24 C23 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(5) . ?
C4 C5 1.399(5) . ?
C40 C39 1.420(5) . ?
C40 C41 1.375(5) . ?
C13 C12 1.398(5) . ?
C13 C8 1.400(5) . ?
C13 C14 1.511(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.498(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.554(5) . ?
C6 C5 1.502(5) . ?
C36 C47 1.397(5) . ?
C36 C35 1.403(5) . ?
C39 C38 1.515(5) . ?
C39 C44 1.398(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(5) . ?
C20 C21 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.379(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.504(5) . ?
C46 C45 1.544(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C9 C8 1.398(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C12 C11 1.386(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(5) . ?
C28 C29 1.393(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(6) . ?
C57 C56 1.381(6) . ?
C38 H38 1.0000 . ?
C47 C48 1.393(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.382(6) . ?
C55 C56 1.382(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.381(5) . ?
C53 C58 1.383(5) . ?
C53 C54 1.391(5) . ?
C53 C52 1.500(5) . ?
C48 H48 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.373(5) . ?
C43 C44 1.399(5) . ?
C2 H2 0.9500 . ?
C27 C26 1.507(5) . ?
C27 C32 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(8) . ?
C22 C21 1.360(8) . ?
C58 H58 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.510(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(6) . ?
C19 C18 1.492(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(6) . ?
C64 C63 1.367(6) . ?
C54 H54 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C11 H11 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.387(5) . ?
C62 C63 1.388(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.382(6) . ?
C42 H42 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.400(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.381(6) . ?
C66 H66 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.383(6) . ?
C63 H63 0.9500 . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C14 H14 1.0000 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O33 H33 109.5 . . ?
C38 O67 H67 109.5 . . ?
C12 O25 C26 117.7(3) . . ?
C35 O51 C52 117.4(3) . . ?
C1 O17 C18 116.9(3) . . ?
C40 O59 C60 117.5(3) . . ?
C16 C15 H15 106.4 . . ?
C16 C15 C14 117.3(3) . . ?
O34 C15 H15 106.4 . . ?
O34 C15 C16 111.4(3) . . ?
O34 C15 C14 108.2(3) . . ?
C14 C15 H15 106.4 . . ?
C37 O68 H68 109.5 . . ?
O68 C37 H37 106.3 . . ?
O68 C37 C36 111.1(3) . . ?
O68 C37 C38 108.2(3) . . ?
C36 C37 H37 106.3 . . ?
C36 C37 C38 118.0(3) . . ?
C38 C37 H37 106.3 . . ?
O17 C1 C16 116.6(3) . . ?
O17 C1 C2 121.6(3) . . ?
C2 C1 C16 121.8(3) . . ?
C49 C50 H50 120.0 . . ?
C35 C50 H50 120.0 . . ?
C35 C50 C49 120.0(4) . . ?
C1 C16 C15 118.3(3) . . ?
C1 C16 C5 118.2(3) . . ?
C5 C16 C15 123.4(3) . . ?
C15 O34 H34 109.5 . . ?
C19 C24 H24 120.1 . . ?
C19 C24 C23 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
O59 C40 C39 114.2(3) . . ?
C41 C40 O59 124.3(3) . . ?
C41 C40 C39 121.5(3) . . ?
C12 C13 C8 118.7(3) . . ?
C12 C13 C14 117.7(3) . . ?
C8 C13 C14 123.6(3) . . ?
O59 C60 H60A 110.0 . . ?
O59 C60 H60B 110.0 . . ?
O59 C60 C61 108.5(3) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C5 C6 C7 114.8(3) . . ?
C47 C36 C37 123.4(3) . . ?
C47 C36 C35 118.1(3) . . ?
C35 C36 C37 118.5(3) . . ?
C40 C39 C38 117.4(3) . . ?
C44 C39 C40 118.6(3) . . ?
C44 C39 C38 123.9(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(4) . . ?
C42 C41 H41 120.6 . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C47 C46 C45 113.8(3) . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C6 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C8 C9 H9 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C16 C5 C6 121.9(3) . . ?
C4 C5 C16 119.5(3) . . ?
C4 C5 C6 118.6(3) . . ?
O25 C12 C13 115.1(3) . . ?
O25 C12 C11 122.7(3) . . ?
C11 C12 C13 122.1(3) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.5(4) . . ?
O67 C38 C37 110.2(3) . . ?
O67 C38 C39 111.1(3) . . ?
O67 C38 H38 107.2 . . ?
C37 C38 H38 107.2 . . ?
C39 C38 C37 113.5(3) . . ?
C39 C38 H38 107.2 . . ?
C36 C47 C46 120.8(3) . . ?
C48 C47 C36 119.8(3) . . ?
C48 C47 C46 119.4(3) . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(4) . . ?
C56 C55 H55 120.0 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.4(3) . . ?
C48 C49 H49 120.3 . . ?
C58 C53 C54 119.1(4) . . ?
C58 C53 C52 120.8(3) . . ?
C54 C53 C52 120.1(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H48 119.4 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.1(4) . . ?
C44 C43 H43 119.4 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 C32 118.8(4) . . ?
C32 C27 C26 120.3(3) . . ?
O51 C35 C36 116.5(3) . . ?
C50 C35 O51 121.9(3) . . ?
C50 C35 C36 121.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(5) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 C57 120.7(4) . . ?
C53 C58 H58 119.7 . . ?
O25 C26 C27 107.4(3) . . ?
O25 C26 H26A 110.2 . . ?
O25 C26 H26B 110.2 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C46 C45 H45A 108.0 . . ?
C46 C45 H45B 108.0 . . ?
H45A C45 H45B 107.2 . . ?
C44 C45 C46 117.2(3) . . ?
C44 C45 H45A 108.0 . . ?
C44 C45 H45B 108.0 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C24 C19 C18 120.5(3) . . ?
C20 C19 C24 119.0(4) . . ?
C20 C19 C18 120.4(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.9(4) . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
O17 C18 C19 107.8(3) . . ?
O17 C18 H18A 110.1 . . ?
O17 C18 H18B 110.1 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
C13 C8 C7 123.9(3) . . ?
C9 C8 C13 119.1(3) . . ?
C9 C8 C7 117.0(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.7(4) . . ?
C63 C62 H62 119.6 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C57 C56 C55 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 C66 119.0(4) . . ?
C66 C61 C60 121.4(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(4) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 H66 120.2 . . ?
C65 C66 C61 119.7(4) . . ?
C65 C66 H66 120.2 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C39 C44 C43 118.8(3) . . ?
C39 C44 C45 124.0(3) . . ?
C43 C44 C45 117.2(3) . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
O33 C14 C15 110.0(3) . . ?
O33 C14 C13 110.9(3) . . ?
O33 C14 H14 107.0 . . ?
C15 C14 H14 107.0 . . ?
C13 C14 C15 114.6(3) . . ?
C13 C14 H14 107.0 . . ?
O51 C52 C53 108.0(3) . . ?
O51 C52 H52A 110.1 . . ?
O51 C52 H52B 110.1 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?

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
O25 C12 C11 C10 -179.5(3) . . . . ?
O17 C1 C16 C15 0.2(4) . . . . ?
O17 C1 C16 C5 -177.1(3) . . . . ?
O17 C1 C2 C3 179.3(3) . . . . ?
O59 C40 C39 C38 -6.4(5) . . . . ?
O59 C40 C39 C44 175.8(3) . . . . ?
O59 C40 C41 C42 -178.0(4) . . . . ?
O59 C60 C61 C62 153.5(3) . . . . ?
O59 C60 C61 C66 -30.8(5) . . . . ?
C15 C16 C5 C4 179.6(3) . . . . ?
C15 C16 C5 C6 -0.9(5) . . . . ?
O68 C37 C36 C47 -74.3(4) . . . . ?
O68 C37 C36 C35 103.6(4) . . . . ?
O68 C37 C38 O67 28.1(4) . . . . ?
O68 C37 C38 C39 153.4(3) . . . . ?
C37 C36 C47 C46 0.4(5) . . . . ?
C37 C36 C47 C48 180.0(3) . . . . ?
C37 C36 C35 O51 -0.7(4) . . . . ?
C37 C36 C35 C50 179.2(3) . . . . ?
C1 O17 C18 C19 -160.6(3) . . . . ?
C1 C16 C5 C4 -3.3(5) . . . . ?
C1 C16 C5 C6 176.2(3) . . . . ?
C50 C49 C48 C47 -1.9(5) . . . . ?
C16 C15 C14 O33 99.5(3) . . . . ?
C16 C15 C14 C13 -26.2(4) . . . . ?
C16 C1 C2 C3 -1.1(5) . . . . ?
O34 C15 C16 C1 -102.8(3) . . . . ?
O34 C15 C16 C5 74.3(4) . . . . ?
O34 C15 C14 O33 -27.5(4) . . . . ?
O34 C15 C14 C13 -153.2(3) . . . . ?
C24 C19 C18 O17 52.5(5) . . . . ?
C4 C3 C2 C1 -1.1(5) . . . . ?
C40 O59 C60 C61 169.6(3) . . . . ?
C40 C39 C38 O67 -139.9(3) . . . . ?
C40 C39 C38 C37 95.3(4) . . . . ?
C40 C39 C44 C43 2.8(5) . . . . ?
C40 C39 C44 C45 -177.8(3) . . . . ?
C40 C41 C42 C43 1.6(6) . . . . ?
C13 C12 C11 C10 -2.9(6) . . . . ?
C60 O59 C40 C39 -174.7(3) . . . . ?
C60 O59 C40 C41 5.5(5) . . . . ?
C60 C61 C66 C65 -176.5(4) . . . . ?
C6 C7 C8 C13 -45.1(5) . . . . ?
C6 C7 C8 C9 136.0(4) . . . . ?
C36 C37 C38 O67 -99.1(3) . . . . ?
C36 C37 C38 C39 26.2(4) . . . . ?
C36 C47 C48 C49 0.3(5) . . . . ?
C39 C40 C41 C42 2.2(6) . . . . ?
C20 C19 C18 O17 -130.6(4) . . . . ?
C3 C4 C5 C16 1.2(5) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
C41 C40 C39 C38 173.4(4) . . . . ?
C41 C40 C39 C44 -4.4(6) . . . . ?
C46 C47 C48 C49 179.9(3) . . . . ?
C46 C45 C44 C39 44.1(5) . . . . ?
C46 C45 C44 C43 -136.4(4) . . . . ?
C7 C6 C5 C16 89.3(4) . . . . ?
C7 C6 C5 C4 -91.3(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C9 C8 C13 0.9(6) . . . . ?
C10 C9 C8 C7 179.8(4) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C5 C6 C7 C8 -31.6(5) . . . . ?
C12 O25 C26 C27 -168.1(3) . . . . ?
C12 C13 C8 C7 176.4(3) . . . . ?
C12 C13 C8 C9 -4.9(5) . . . . ?
C12 C13 C14 O33 141.3(3) . . . . ?
C12 C13 C14 C15 -93.4(4) . . . . ?
C28 C27 C26 O25 39.7(5) . . . . ?
C28 C27 C32 C31 -2.1(6) . . . . ?
C38 C37 C36 C47 51.4(4) . . . . ?
C38 C37 C36 C35 -130.7(3) . . . . ?
C38 C39 C44 C43 -174.9(3) . . . . ?
C38 C39 C44 C45 4.6(6) . . . . ?
C47 C36 C35 O51 177.3(3) . . . . ?
C47 C36 C35 C50 -2.8(5) . . . . ?
C47 C46 C45 C44 34.9(5) . . . . ?
C49 C50 C35 O51 -178.9(3) . . . . ?
C49 C50 C35 C36 1.2(5) . . . . ?
C2 C1 C16 C15 -179.4(3) . . . . ?
C2 C1 C16 C5 3.3(5) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C27 C32 C31 C30 0.5(6) . . . . ?
C35 O51 C52 C53 154.2(3) . . . . ?
C35 C50 C49 C48 1.1(5) . . . . ?
C35 C36 C47 C46 -177.6(3) . . . . ?
C35 C36 C47 C48 2.0(5) . . . . ?
C58 C57 C56 C55 1.0(7) . . . . ?
C58 C53 C54 C55 1.3(6) . . . . ?
C58 C53 C52 O51 138.4(3) . . . . ?
C26 O25 C12 C13 165.3(3) . . . . ?
C26 O25 C12 C11 -17.9(5) . . . . ?
C26 C27 C32 C31 -179.9(4) . . . . ?
C45 C46 C47 C36 -90.9(4) . . . . ?
C45 C46 C47 C48 89.5(4) . . . . ?
C32 C27 C26 O25 -142.5(4) . . . . ?
C32 C31 C30 C29 1.2(7) . . . . ?
C19 C24 C23 C22 -0.6(8) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C64 C65 C66 C61 0.7(7) . . . . ?
C54 C55 C56 C57 -0.9(7) . . . . ?
C54 C53 C58 C57 -1.2(6) . . . . ?
C54 C53 C52 O51 -43.8(5) . . . . ?
C18 O17 C1 C16 155.1(3) . . . . ?
C18 O17 C1 C2 -25.3(4) . . . . ?
C8 C13 C12 O25 -177.2(3) . . . . ?
C8 C13 C12 C11 5.9(6) . . . . ?
C8 C13 C14 O33 -37.0(5) . . . . ?
C8 C13 C14 C15 88.2(4) . . . . ?
C8 C9 C10 C11 2.2(6) . . . . ?
C62 C61 C66 C65 -0.8(6) . . . . ?
C31 C30 C29 C28 -1.4(7) . . . . ?
C42 C43 C44 C39 0.9(6) . . . . ?
C42 C43 C44 C45 -178.6(4) . . . . ?
C56 C57 C58 C53 0.0(7) . . . . ?
C56 C55 C54 C53 -0.2(7) . . . . ?
C61 C62 C63 C64 -1.3(6) . . . . ?
C65 C64 C63 C62 1.3(7) . . . . ?
C44 C39 C38 O67 37.8(5) . . . . ?
C44 C39 C38 C37 -87.0(4) . . . . ?
C44 C43 C42 C41 -3.2(6) . . . . ?
C63 C64 C65 C66 -1.0(7) . . . . ?
C63 C62 C61 C60 176.9(4) . . . . ?
C63 C62 C61 C66 1.1(6) . . . . ?
C23 C24 C19 C20 0.4(6) . . . . ?
C23 C24 C19 C18 177.4(4) . . . . ?
C23 C22 C21 C20 0.2(8) . . . . ?
C29 C28 C27 C26 179.7(4) . . . . ?
C29 C28 C27 C32 1.9(6) . . . . ?
C14 C15 C16 C1 131.7(3) . . . . ?
C14 C15 C16 C5 -51.2(4) . . . . ?
C14 C13 C12 O25 4.4(5) . . . . ?
C14 C13 C12 C11 -172.5(3) . . . . ?
C14 C13 C8 C7 -5.3(6) . . . . ?
C14 C13 C8 C9 173.5(3) . . . . ?
C52 O51 C35 C50 27.2(4) . . . . ?
C52 O51 C35 C36 -152.9(3) . . . . ?
C52 C53 C58 C57 176.6(4) . . . . ?
C52 C53 C54 C55 -176.5(4) . . . . ?
C21 C20 C19 C24 0.1(6) . . . . ?
C21 C20 C19 C18 -176.9(4) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.696
