# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_37-mr-20250216a_auto
_database_code_depnum_ccdc_archive 'CCDC 2424508'
_audit_update_record             
;
2025-02-20 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_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         'C21 H24 O6'
_chemical_formula_sum            'C21 H24 O6'
_chemical_formula_weight         372.40
_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                   8.75710(10)
_cell_length_b                   19.7605(2)
_cell_length_c                   11.26570(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.4910(10)
_cell_angle_gamma                90
_cell_volume                     1878.65(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25543
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0610
_cell_measurement_theta_min      2.3320
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79664
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.925
_diffrn_reflns_theta_min         4.475
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -23.00   0.50    0.05    --  -77.88  64.00-180.00   60
  2  ω    -30.00  -5.00   0.50    0.05    --  -53.69  71.00 -82.00   50
  3  ω    -62.00 -37.00   0.50    0.05    --  -61.31  71.00 -82.00   50
  4  ω    -49.00 -23.00   0.50    0.05    --  -77.88  64.00-150.00   52
  5  ω    -60.00 -35.00   0.50    0.05    --  -77.88  71.00 -82.00   50
  6  ω    -30.00  -3.00   0.50    0.05    --  -61.31  45.00-150.00   54
  7  ω    -55.00 -29.00   0.50    0.05    --  -77.88  64.00 -30.00   52
  8  ω    -55.00 -27.00   0.50    0.05    --  -77.88  64.00  30.00   56
  9  ω    -48.00 -22.00   0.50    0.05    --  -77.88  64.00  90.00   52
 10  ω    -31.00   0.00   0.50    0.05    --  -61.31  45.00  60.00   62
 11  ω    -27.00  -1.00   0.50    0.05    --  -61.31  45.00  30.00   52
 12  ω    -29.00  -1.00   0.50    0.05    --  -61.31  45.00 -30.00   56
 13  ω    -29.00  -4.00   0.50    0.05    --  -61.31  45.00 -90.00   50
 14  ω    -31.00  -2.00   0.50    0.05    --  -61.31  45.00-120.00   58
 15  ω     36.00  61.00   0.50    0.05    --   93.94-112.00 -90.00   50
 16  ω     36.00  61.00   0.50    0.05    --   93.94-112.00-150.00   50
 17  ω     36.00  61.00   0.50    0.05    --   93.94-112.00-120.00   50
 18  ω     40.00  88.00   0.50    0.05    --   98.00-101.00 -98.15   96
 19  ω     36.00  61.00   0.50    0.05    --   93.94-112.00   0.00   50
 20  ω     38.00  73.00   0.50    0.05    --   93.94-112.00  60.00   70
 21  ω     52.00  78.00   0.50    0.05    --   93.94-112.00  90.00   52
 22  ω     41.00  78.00   0.50    0.05    --   93.94 -92.00 120.00   74
 23  ω     41.00  87.00   0.50    0.05    --   98.00 -99.00  89.86   92
 24  ω     40.00  65.00   0.50    0.05    --   93.94 -92.00  60.00   50
 25  ω     40.00  65.00   0.50    0.05    --   93.94 -92.00   0.00   50
 26  ω     62.00  88.00   0.50    0.05    --   93.94 -92.00 -30.00   52
 27  ω     43.00  83.00   0.50    0.05    --   93.94 -92.00 -90.00   80
 28  ω     41.00  84.00   0.50    0.05    --   93.94 -92.00-180.00   86
 29  ω     45.00  84.00   0.50    0.05    --   98.00 -91.00-155.27   78
 30  ω     57.00  93.00   0.50    0.05    --   93.94 -92.00 150.00   72
 31  ω     45.00  70.00   0.50    0.05    --   93.94 -77.00 120.00   50
 32  ω     44.00  69.00   0.50    0.05    --   93.94 -77.00  90.00   50
 33  ω     13.00  38.00   0.50    0.05    --   51.80 -71.00 146.00   50
 34  ω      9.00  35.00   0.50    0.05    --   57.70 -71.00 146.00   52
 35  ω     44.00  69.00   0.50    0.05    --   93.94 -77.00 -30.00   50
 36  ω     45.00  70.00   0.50    0.05    --   93.94 -77.00-150.00   50
 37  ω      2.00  27.00   0.50    0.05    --   57.70 -61.00-150.00   50
 38  ω    119.00 152.00   0.50    0.05    --   93.94 112.00  30.00   66
 39  ω    104.00 130.00   0.50    0.05    --   93.94 112.00   0.00   52
 40  ω    106.00 132.00   0.50    0.05    --   93.94 112.00 -30.00   52
 41  ω    116.00 145.00   0.50    0.05    --   93.94 112.00 -60.00   58
 42  ω    117.00 145.00   0.50    0.05    --   93.94 112.00-120.00   56
 43  ω    117.00 143.00   0.50    0.05    --   93.94 112.00-180.00   52
 44  ω    104.00 130.00   0.50    0.05    --   93.94  77.00-120.00   52
 45  ω    114.00 143.00   0.50    0.05    --   93.94  77.00-180.00   58
 46  ω    116.00 142.00   0.50    0.05    --   93.94  77.00 -90.00   52
 47  ω    101.00 144.00   0.50    0.05    --   93.94  77.00 -30.00   86
 48  ω    118.00 144.00   0.50    0.05    --   93.94  77.00  30.00   52
 49  ω    117.00 144.00   0.50    0.05    --   93.94  77.00  60.00   54
 50  ω    109.00 135.00   0.50    0.05    --   93.94  77.00  90.00   52
 51  ω    101.00 141.00   0.50    0.05    --   93.94  77.00 120.00   80
 52  ω      9.00  34.00   0.50    0.05    --   14.00  68.00  24.23   50
 53  ω     90.00 116.00   0.50    0.05    --   93.94  64.00 120.00   52
 54  ω     91.00 116.00   0.50    0.05    --   93.94  64.00   0.00   50
 55  ω    124.00 149.00   0.50    0.05    --   93.94  64.00  30.00   50
 56  ω    124.00 149.00   0.50    0.05    --   93.94  64.00   0.00   50
 57  ω     93.00 120.00   0.50    0.05    --   93.94  64.00  60.00   54
 58  ω     90.00 116.00   0.50    0.05    --   93.94  64.00  30.00   52
 59  ω     99.00 124.00   0.50    0.05    --   93.94  71.00 -82.00   50
 60  ω     94.00 124.00   0.50    0.05    --   93.94  64.00-120.00   60
 61  ω     91.00 120.00   0.50    0.05    --   93.94  64.00-150.00   58
 62  ω     94.00 125.00   0.50    0.05    --   93.94  50.00-120.00   62
 63  ω     90.00 115.00   0.50    0.05    --   93.94  38.00-150.00   50
 64  ω    100.00 134.00   0.50    0.05    --   93.94  64.00 -90.00   68
 65  ω    131.00 156.00   0.50    0.05    --   93.94  25.00   0.00   50
 66  ω    132.00 157.00   0.50    0.05    --   93.94  25.00  60.00   50
 67  ω     49.00 154.00   0.50    0.05    --   98.00  23.00 102.09  210
 68  ω     94.00 119.00   0.50    0.05    --   93.94  50.00  60.00   50
 69  ω     80.00 119.00   0.50    0.05    --   93.94  25.00   0.00   78
 70  ω    130.00 155.00   0.50    0.05    --   93.94  12.00 -90.00   50
 71  ω    112.00 156.00   0.50    0.05    --   93.94  25.00-120.00   88
 72  ω     69.00  95.00   0.50    0.05    --   93.94  12.00 -90.00   52
 73  ω     20.00  45.00   0.50    0.05    --   22.00  63.00 -37.50   50
 74  ω     74.00 117.00   0.50    0.05    --   93.94  12.00  60.00   86
 75  ω    -61.00 -26.00   0.50    0.05    --  -26.00 -60.00  36.71   70
 76  ω    -62.00 -36.00   0.50    0.05    --  -38.00 -59.00   4.14   52
 77  ω   -113.00 -73.00   0.50    0.05    --  -70.00 -53.00  16.16   80
 78  ω   -125.00 -71.00   0.50    0.05    --  -66.00 -53.00 -99.58  108
 79  ω   -103.00 -73.00   0.50    0.05    --  -62.00 -53.00-179.03   60
 80  ω   -124.00 -88.00   0.50    0.05    --  -66.00 -50.00-153.20   72
 81  ω   -136.00 -87.00   0.50    0.05    --  -82.00 -50.00  -2.50   98
 82  ω   -139.00 -75.00   0.50    0.05    --  -77.88 -38.00  90.00  128
 83  ω   -139.00 -96.00   0.50    0.05    --  -82.00 -48.00 162.42   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0503655000
_diffrn_orient_matrix_UB_12      -0.0526386000
_diffrn_orient_matrix_UB_13      -0.0829948000
_diffrn_orient_matrix_UB_21      0.1122357000
_diffrn_orient_matrix_UB_22      -0.0329986000
_diffrn_orient_matrix_UB_23      0.1143933000
_diffrn_orient_matrix_UB_31      -0.1348764000
_diffrn_orient_matrix_UB_32      -0.0470682000
_diffrn_orient_matrix_UB_33      0.0129639000
_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'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3771
_reflns_number_total             3830
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0035(3)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.060
_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)+(0.0432P)²+1.5106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00D,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N)
2.d Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00O(H00G,H00J,H00K), C00P(H00L,H00O,H00P), C00Q(H00Q,
 H00R,H00S), C00R(H00T,H00U,H00V)
2.e Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.42840(12) 0.62311(5) 0.60164(9) 0.0200(2) Uani 1 1 d . . . . .
O002 O 0.51652(12) 0.75035(5) 0.28976(9) 0.0188(2) Uani 1 1 d . . . . .
O003 O 0.34044(13) 0.75866(6) 0.53629(10) 0.0244(3) Uani 1 1 d . . . . .
O004 O 0.85999(13) 0.74104(5) 0.29079(10) 0.0223(2) Uani 1 1 d . . . . .
H004 H 0.857188 0.737438 0.215943 0.033 Uiso 1 1 calc R U . . .
O005 O 0.61718(13) 0.57630(5) 0.52625(10) 0.0226(2) Uani 1 1 d . . . . .
O006 O 0.67458(13) 0.57728(6) 0.00205(10) 0.0275(3) Uani 1 1 d . . . . .
C007 C 0.56206(15) 0.69262(7) 0.34998(12) 0.0159(3) Uani 1 1 d . . . . .
C008 C 0.52505(16) 0.62182(7) 0.52774(12) 0.0167(3) Uani 1 1 d . . . . .
C009 C 0.67011(16) 0.64959(7) 0.29960(12) 0.0166(3) Uani 1 1 d . . . . .
H009 H 0.669284 0.603149 0.334673 0.020 Uiso 1 1 calc R U . . .
C00A C 0.50185(16) 0.68250(7) 0.44939(12) 0.0162(3) Uani 1 1 d . . . . .
C00B C 0.41038(16) 0.74237(8) 0.46017(13) 0.0180(3) Uani 1 1 d . . . . .
C00C C 0.84519(16) 0.67596(8) 0.33990(13) 0.0192(3) Uani 1 1 d . . . . .
C00D C 0.94495(17) 0.62291(7) 0.29519(14) 0.0195(3) Uani 1 1 d . . . . .
C00E C 0.60915(16) 0.64362(8) 0.15841(13) 0.0189(3) Uani 1 1 d . . . . .
H00E H 0.608123 0.690176 0.123436 0.023 Uiso 1 1 calc R U . . .
C00F C 0.88257(17) 0.58796(7) 0.18506(13) 0.0197(3) Uani 1 1 d . . . . .
C00G C 0.71959(17) 0.60077(8) 0.10623(13) 0.0201(3) Uani 1 1 d . . . . .
C00H C 0.97133(18) 0.53800(8) 0.14507(15) 0.0241(3) Uani 1 1 d . . . . .
H00H H 0.926658 0.514293 0.070514 0.029 Uiso 1 1 calc R U . . .
C00I C 1.09949(18) 0.60760(8) 0.36263(15) 0.0249(3) Uani 1 1 d . . . . .
H00I H 1.145377 0.631367 0.436895 0.030 Uiso 1 1 calc R U . . .
C00J C 0.41556(17) 0.78766(8) 0.35224(13) 0.0212(3) Uani 1 1 d . . . . .
C00K C 0.89878(18) 0.68538(9) 0.47926(14) 0.0239(3) Uani 1 1 d . . . . .
H00A H 0.832804 0.719859 0.503856 0.036 Uiso 1 1 calc R U . . .
H00B H 1.009815 0.699875 0.503611 0.036 Uiso 1 1 calc R U . . .
H00C H 0.888141 0.642440 0.519856 0.036 Uiso 1 1 calc R U . . .
C00L C 0.43980(19) 0.56653(8) 0.68613(14) 0.0246(3) Uani 1 1 d . . . . .
H00D H 0.544416 0.566372 0.747607 0.029 Uiso 1 1 calc R U . . .
H00F H 0.426354 0.523125 0.640607 0.029 Uiso 1 1 calc R U . . .
C00M C 1.12307(19) 0.52321(8) 0.21357(16) 0.0275(4) Uani 1 1 d . . . . .
H00M H 1.183383 0.489477 0.186482 0.033 Uiso 1 1 calc R U . . .
C00N C 1.18711(18) 0.55814(9) 0.32275(16) 0.0286(4) Uani 1 1 d . . . . .
H00N H 1.291598 0.548089 0.370414 0.034 Uiso 1 1 calc R U . . .
C00O C 0.43972(18) 0.61586(10) 0.11604(15) 0.0299(4) Uani 1 1 d . . . . .
H00G H 0.368259 0.645403 0.146093 0.045 Uiso 1 1 calc R U . . .
H00J H 0.436714 0.570148 0.149095 0.045 Uiso 1 1 calc R U . . .
H00K H 0.405925 0.614276 0.025842 0.045 Uiso 1 1 calc R U . . .
C00P C 0.2519(2) 0.79450(11) 0.26504(15) 0.0361(4) Uani 1 1 d . . . . .
H00L H 0.212695 0.749718 0.233811 0.054 Uiso 1 1 calc R U . . .
H00O H 0.256954 0.823758 0.195942 0.054 Uiso 1 1 calc R U . . .
H00P H 0.180112 0.814458 0.308829 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.3096(2) 0.57590(10) 0.74854(17) 0.0345(4) Uani 1 1 d . . . . .
H00Q H 0.320111 0.541865 0.813501 0.052 Uiso 1 1 calc R U . . .
H00R H 0.206648 0.570695 0.687974 0.052 Uiso 1 1 calc R U . . .
H00S H 0.317128 0.621249 0.784852 0.052 Uiso 1 1 calc R U . . .
C00R C 0.4966(2) 0.85431(9) 0.39438(18) 0.0343(4) Uani 1 1 d . . . . .
H00T H 0.505697 0.880367 0.322559 0.051 Uiso 1 1 calc R U . . .
H00U H 0.602613 0.845790 0.448653 0.051 Uiso 1 1 calc R U . . .
H00V H 0.434157 0.880003 0.439262 0.051 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
O001 C008 1.3365(17) . ?
O001 C00L 1.4544(18) . ?
O002 C007 1.3327(17) . ?
O002 C00J 1.4674(16) . ?
O003 C00B 1.2227(18) . ?
O004 H004 0.8400 . ?
O004 C00C 1.4195(18) . ?
O005 C008 1.2114(18) . ?
O006 C00G 1.2253(18) . ?
C007 C009 1.4923(19) . ?
C007 C00A 1.3740(19) . ?
C008 C00A 1.4705(19) . ?
C009 H009 1.0000 . ?
C009 C00C 1.5673(19) . ?
C009 C00E 1.5412(19) . ?
C00A C00B 1.4518(19) . ?
C00B C00J 1.520(2) . ?
C00C C00D 1.533(2) . ?
C00C C00K 1.525(2) . ?
C00D C00F 1.397(2) . ?
C00D C00I 1.397(2) . ?
C00E H00E 1.0000 . ?
C00E C00G 1.517(2) . ?
C00E C00O 1.534(2) . ?
C00F C00G 1.487(2) . ?
C00F C00H 1.403(2) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.378(2) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.389(2) . ?
C00J C00P 1.511(2) . ?
C00J C00R 1.511(2) . ?
C00K H00A 0.9800 . ?
C00K H00B 0.9800 . ?
C00K H00C 0.9800 . ?
C00L H00D 0.9900 . ?
C00L H00F 0.9900 . ?
C00L C00Q 1.502(2) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.391(2) . ?
C00N H00N 0.9500 . ?
C00O H00G 0.9800 . ?
C00O H00J 0.9800 . ?
C00O H00K 0.9800 . ?
C00P H00L 0.9800 . ?
C00P H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 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
C008 O001 C00L 116.66(11) . . ?
C007 O002 C00J 108.82(10) . . ?
C00C O004 H004 109.5 . . ?
O002 C007 C009 115.34(12) . . ?
O002 C007 C00A 114.31(12) . . ?
C00A C007 C009 130.35(13) . . ?
O001 C008 C00A 110.45(12) . . ?
O005 C008 O001 123.90(13) . . ?
O005 C008 C00A 125.65(13) . . ?
C007 C009 H009 107.5 . . ?
C007 C009 C00C 111.78(11) . . ?
C007 C009 C00E 110.86(11) . . ?
C00C C009 H009 107.5 . . ?
C00E C009 H009 107.5 . . ?
C00E C009 C00C 111.52(11) . . ?
C007 C00A C008 125.90(13) . . ?
C007 C00A C00B 106.86(12) . . ?
C00B C00A C008 127.24(12) . . ?
O003 C00B C00A 131.62(14) . . ?
O003 C00B C00J 122.24(13) . . ?
C00A C00B C00J 106.14(11) . . ?
O004 C00C C009 111.86(11) . . ?
O004 C00C C00D 111.84(11) . . ?
O004 C00C C00K 104.81(12) . . ?
C00D C00C C009 106.06(11) . . ?
C00K C00C C009 110.30(11) . . ?
C00K C00C C00D 112.08(12) . . ?
C00F C00D C00C 120.51(13) . . ?
C00I C00D C00C 121.58(13) . . ?
C00I C00D C00F 117.91(14) . . ?
C009 C00E H00E 107.5 . . ?
C00G C00E C009 111.21(11) . . ?
C00G C00E H00E 107.5 . . ?
C00G C00E C00O 110.10(12) . . ?
C00O C00E C009 112.85(12) . . ?
C00O C00E H00E 107.5 . . ?
C00D C00F C00G 122.08(13) . . ?
C00D C00F C00H 120.94(14) . . ?
C00H C00F C00G 116.97(13) . . ?
O006 C00G C00E 120.49(13) . . ?
O006 C00G C00F 121.28(13) . . ?
C00F C00G C00E 118.23(12) . . ?
C00F C00H H00H 119.9 . . ?
C00M C00H C00F 120.23(15) . . ?
C00M C00H H00H 119.9 . . ?
C00D C00I H00I 119.5 . . ?
C00N C00I C00D 121.00(15) . . ?
C00N C00I H00I 119.5 . . ?
O002 C00J C00B 103.79(11) . . ?
O002 C00J C00P 108.73(12) . . ?
O002 C00J C00R 107.21(12) . . ?
C00P C00J C00B 110.30(13) . . ?
C00R C00J C00B 111.95(13) . . ?
C00R C00J C00P 114.23(15) . . ?
C00C C00K H00A 109.5 . . ?
C00C C00K H00B 109.5 . . ?
C00C C00K H00C 109.5 . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
O001 C00L H00D 110.4 . . ?
O001 C00L H00F 110.4 . . ?
O001 C00L C00Q 106.47(13) . . ?
H00D C00L H00F 108.6 . . ?
C00Q C00L H00D 110.4 . . ?
C00Q C00L H00F 110.4 . . ?
C00H C00M H00M 120.3 . . ?
C00H C00M C00N 119.38(15) . . ?
C00N C00M H00M 120.3 . . ?
C00I C00N C00M 120.52(15) . . ?
C00I C00N H00N 119.7 . . ?
C00M C00N H00N 119.7 . . ?
C00E C00O H00G 109.5 . . ?
C00E C00O H00J 109.5 . . ?
C00E C00O H00K 109.5 . . ?
H00G C00O H00J 109.5 . . ?
H00G C00O H00K 109.5 . . ?
H00J C00O H00K 109.5 . . ?
C00J C00P H00L 109.5 . . ?
C00J C00P H00O 109.5 . . ?
C00J C00P H00P 109.5 . . ?
H00L C00P H00O 109.5 . . ?
H00L C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C00L C00Q H00Q 109.5 . . ?
C00L C00Q H00R 109.5 . . ?
C00L C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00J C00R H00T 109.5 . . ?
C00J C00R H00U 109.5 . . ?
C00J C00R H00V 109.5 . . ?
H00T C00R H00U 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 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
O001 C008 C00A C007 -168.90(13) . . . . ?
O001 C008 C00A C00B 10.14(19) . . . . ?
O002 C007 C009 C00C 79.06(14) . . . . ?
O002 C007 C009 C00E -46.04(16) . . . . ?
O002 C007 C00A C008 176.36(12) . . . . ?
O002 C007 C00A C00B -2.85(16) . . . . ?
O003 C00B C00J O002 177.33(13) . . . . ?
O003 C00B C00J C00P -66.35(19) . . . . ?
O003 C00B C00J C00R 62.03(19) . . . . ?
O004 C00C C00D C00F -87.68(16) . . . . ?
O004 C00C C00D C00I 92.71(16) . . . . ?
O005 C008 C00A C007 10.6(2) . . . . ?
O005 C008 C00A C00B -170.39(14) . . . . ?
C007 O002 C00J C00B 0.44(15) . . . . ?
C007 O002 C00J C00P -116.98(14) . . . . ?
C007 O002 C00J C00R 119.05(13) . . . . ?
C007 C009 C00C O004 -64.37(15) . . . . ?
C007 C009 C00C C00D 173.45(11) . . . . ?
C007 C009 C00C C00K 51.88(16) . . . . ?
C007 C009 C00E C00G 179.19(12) . . . . ?
C007 C009 C00E C00O -56.51(17) . . . . ?
C007 C00A C00B O003 -176.39(15) . . . . ?
C007 C00A C00B C00J 2.90(15) . . . . ?
C008 O001 C00L C00Q -174.24(13) . . . . ?
C008 C00A C00B O003 4.4(3) . . . . ?
C008 C00A C00B C00J -176.29(13) . . . . ?
C009 C007 C00A C008 -3.9(2) . . . . ?
C009 C007 C00A C00B 176.86(13) . . . . ?
C009 C00C C00D C00F 34.52(17) . . . . ?
C009 C00C C00D C00I -145.10(14) . . . . ?
C009 C00E C00G O006 162.99(14) . . . . ?
C009 C00E C00G C00F -16.69(18) . . . . ?
C00A C007 C009 C00C -100.64(17) . . . . ?
C00A C007 C009 C00E 134.26(15) . . . . ?
C00A C00B C00J O002 -2.04(15) . . . . ?
C00A C00B C00J C00P 114.28(14) . . . . ?
C00A C00B C00J C00R -117.34(14) . . . . ?
C00C C009 C00E C00G 53.94(16) . . . . ?
C00C C009 C00E C00O 178.24(13) . . . . ?
C00C C00D C00F C00G 0.7(2) . . . . ?
C00C C00D C00F C00H -178.23(13) . . . . ?
C00C C00D C00I C00N 178.27(14) . . . . ?
C00D C00F C00G O006 169.25(14) . . . . ?
C00D C00F C00G C00E -11.1(2) . . . . ?
C00D C00F C00H C00M -0.8(2) . . . . ?
C00D C00I C00N C00M 0.7(3) . . . . ?
C00E C009 C00C O004 60.37(15) . . . . ?
C00E C009 C00C C00D -61.81(15) . . . . ?
C00E C009 C00C C00K 176.61(12) . . . . ?
C00F C00D C00I C00N -1.4(2) . . . . ?
C00F C00H C00M C00N 0.2(2) . . . . ?
C00G C00F C00H C00M -179.79(14) . . . . ?
C00H C00F C00G O006 -11.8(2) . . . . ?
C00H C00F C00G C00E 167.87(13) . . . . ?
C00H C00M C00N C00I -0.1(3) . . . . ?
C00I C00D C00F C00G -179.69(13) . . . . ?
C00I C00D C00F C00H 1.4(2) . . . . ?
C00J O002 C007 C009 -178.25(11) . . . . ?
C00J O002 C007 C00A 1.50(16) . . . . ?
C00K C00C C00D C00F 154.95(13) . . . . ?
C00K C00C C00D C00I -24.67(19) . . . . ?
C00L O001 C008 O005 1.4(2) . . . . ?
C00L O001 C008 C00A -179.12(11) . . . . ?
C00O C00E C00G O006 37.2(2) . . . . ?
C00O C00E C00G C00F -142.53(14) . . . . ?

_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 1.722
_oxdiff_exptl_absorpt_empirical_full_min 0.505
####################################################################### 
# 
# 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_37-mr-20250220a_auto
_database_code_depnum_ccdc_archive 'CCDC 2425647'
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_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         'C21 H24 O6'
_chemical_formula_sum            'C21 H24 O6'
_chemical_formula_weight         372.40
_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                   8.70700(10)
_cell_length_b                   19.1093(2)
_cell_length_c                   11.79410(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.1030(10)
_cell_angle_gamma                90
_cell_volume                     1961.04(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24420
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9450
_cell_measurement_theta_min      4.3990
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
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    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35739
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.183
_diffrn_reflns_theta_min         4.408
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 151.00   0.50    0.05    --   93.94 112.00  30.00  108
  2  ω     96.00 141.00   0.50    0.05    --   93.94 112.00 -30.00   90
  3  ω     24.00  51.00   0.50    0.05    --   26.00  62.00  13.38   54
  4  ω     15.00  40.00   0.50    0.05    --   18.00  67.00  47.02   50
  5  ω     23.00  48.00   0.50    0.05    --   26.00  62.00 127.68   50
  6  ω    120.00 147.00   0.50    0.05    --   93.94 112.00 120.00   54
  7  ω    125.00 151.00   0.50    0.05    --   93.94 112.00   0.00   52
  8  ω    111.00 145.00   0.50    0.05    --   93.94 112.00 -60.00   68
  9  ω    100.00 125.00   0.50    0.05    --   93.94  93.00 -91.00   50
 10  ω    113.00 152.00   0.50    0.05    --   93.94 112.00-180.00   78
 11  ω    118.00 143.00   0.50    0.05    --   93.94  77.00-120.00   50
 12  ω     91.00 117.00   0.50    0.05    --   93.94  64.00-120.00   52
 13  ω    100.00 137.00   0.50    0.05    --   93.94  77.00   0.00   74
 14  ω    105.00 146.00   0.50    0.05    --   93.94  64.00 -30.00   82
 15  ω    105.00 141.00   0.50    0.05    --   93.94  77.00 -30.00   72
 16  ω    112.00 148.00   0.50    0.05    --   93.94  64.00 -90.00   72
 17  ω     92.00 130.00   0.50    0.05    --   93.94  64.00-150.00   76
 18  ω     93.00 127.00   0.50    0.05    --   93.94  50.00 -30.00   68
 19  ω    111.00 138.00   0.50    0.05    --   93.94  77.00  30.00   54
 20  ω     91.00 129.00   0.50    0.05    --   93.94  64.00 120.00   76
 21  ω    110.00 135.00   0.50    0.05    --   93.94  77.00 150.00   50
 22  ω    112.00 137.00   0.50    0.05    --   93.94  50.00 150.00   50
 23  ω    117.00 150.00   0.50    0.05    --   93.94  50.00  30.00   66
 24  ω    109.00 135.00   0.50    0.05    --   93.94  38.00   0.00   52
 25  ω    108.00 155.00   0.50    0.05    --   93.94  25.00  30.00   94
 26  ω     95.00 144.00   0.50    0.05    --   93.94  50.00-120.00   98
 27  ω     99.00 131.00   0.50    0.05    --   93.94  50.00-180.00   64
 28  ω     98.00 136.00   0.50    0.05    --   93.94  50.00-150.00   76
 29  ω     82.00 114.00   0.50    0.05    --   98.00  22.00  -6.42   64
 30  ω     53.00  79.00   0.50    0.05    --   98.00  22.00  -6.42   52
 31  ω    116.00 143.00   0.50    0.05    --   98.00  24.00 164.81   54
 32  ω     49.00  97.00   0.50    0.05    --   98.00  24.00 164.81   96
 33  ω     46.00  72.00   0.50    0.05    --   93.94 -77.00  30.00   52
 34  ω     44.00  69.00   0.50    0.05    --   93.94 -77.00 120.00   50
 35  ω     44.00  69.00   0.50    0.05    --   93.94 -77.00   0.00   50
 36  ω     44.00  69.00   0.50    0.05    --   93.94 -77.00-120.00   50
 37  ω     55.00  92.00   0.50    0.05    --   93.94 -92.00-120.00   74
 38  ω     42.00  70.00   0.50    0.05    --   93.94-112.00-150.00   56
 39  ω     37.00  88.00   0.50    0.05    --   93.94-112.00 -30.00  102
 40  ω     42.00  91.00   0.50    0.05    --   98.00-101.00-128.18   98
 41  ω     39.00  65.00   0.50    0.05    --   93.94-112.00-180.00   52
 42  ω     64.00  90.00   0.50    0.05    --   98.00 -96.00 -32.50   52
 43  ω     36.00  61.00   0.50    0.05    --   93.94-112.00   0.00   50
 44  ω     59.00  85.00   0.50    0.05    --   93.94-112.00  90.00   52
 45  ω     51.00  77.00   0.50    0.05    --   93.94-112.00 150.00   52
 46  ω     41.00  66.00   0.50    0.05    --   93.94 -93.00 156.00   50
 47  ω     67.00  93.00   0.50    0.05    --   93.94 -92.00 120.00   52
 48  ω     41.00  91.00   0.50    0.05    --   93.94 -92.00  90.00  100
 49  ω     10.00  35.00   0.50    0.05    --   51.80 -93.00 156.00   50
 50  ω     16.00  41.00   0.50    0.05    --   57.70 -93.00 156.00   50
 51  ω     58.00  91.00   0.50    0.05    --   93.94 -92.00 -60.00   66
 52  ω     42.00  90.00   0.50    0.05    --   93.94 -92.00-180.00   96
 53  ω     66.00  92.00   0.50    0.05    --   93.94 -92.00-150.00   52
 54  ω     40.00  91.00   0.50    0.05    --   93.94 -92.00 -90.00  102
 55  ω     44.00  89.00   0.50    0.05    --   98.00 -92.00 -26.14   90
 56  ω     67.00  93.00   0.50    0.05    --   93.94 -92.00 150.00   52
 57  ω    -86.00 -29.00   0.50    0.05    --  -77.88 -12.00 -60.00  114
 58  ω    -89.00 -64.00   0.50    0.05    --  -62.00 -54.00-170.48   50
 59  ω   -119.00 -94.00   0.50    0.05    --  -62.00 -54.00-170.48   50
 60  ω   -114.00 -88.00   0.50    0.05    --  -82.00 -58.00-170.63   52
 61  ω   -110.00 -84.00   0.50    0.05    --  -82.00 -54.00-162.55   52
 62  ω   -113.00 -87.00   0.50    0.05    --  -82.00 -52.00-171.23   52
 63  ω   -132.00 -74.00   0.50    0.05    --  -74.00 -53.00  80.47  116
 64  ω   -107.00 -66.00   0.50    0.05    --  -66.00 -53.00  95.71   82
 65  ω    -99.00 -70.00   0.50    0.05    --  -70.00 -53.00 174.02   58
 66  ω   -132.00 -83.00   0.50    0.05    --  -77.88 -50.00 150.00   98
 67  ω   -106.00 -81.00   0.50    0.05    --  -82.00 -47.00  36.89   50
 68  ω   -124.00 -73.00   0.50    0.05    --  -74.00 -50.00 -64.27  102
 69  ω   -103.00 -77.00   0.50    0.05    --  -78.00 -48.00-167.71   52
 70  ω    -32.00  -7.00   0.50    0.05    --  -61.31  45.00-120.00   50
 71  ω    -53.00 -26.00   0.50    0.05    --  -77.88  64.00-150.00   54
 72  ω    -50.00 -25.00   0.50    0.05    --  -77.88  64.00 -90.00   50
 73  ω    -51.00 -25.00   0.50    0.05    --  -77.88  64.00-120.00   52
 74  ω    -75.00 -28.00   0.50    0.05    --  -77.88  77.00 -30.00   94
 75  ω    -54.00 -28.00   0.50    0.05    --  -77.88  64.00  30.00   52
 76  ω    -55.00 -28.00   0.50    0.05    --  -77.88  64.00  90.00   54
 77  ω    -48.00 -22.00   0.50    0.05    --  -77.88  64.00  60.00   52
 78  ω    -32.00  -6.00   0.50    0.05    --  -61.31  45.00   0.00   52
 79  ω    -36.00  -5.00   0.50    0.05    --  -61.31  61.00-120.00   62
 80  ω    -61.00 -36.00   0.50    0.05    --  -53.69  93.00 -91.00   50
 81  ω    -59.00 -34.00   0.50    0.05    --  -61.31  93.00 -91.00   50
 82  ω    -82.00 -57.00   0.50    0.05    --  -77.88  93.00 -91.00   50
 83  ω    -99.00 -33.00   0.50    0.05    --  -61.31 125.00 120.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0212300000
_diffrn_orient_matrix_UB_12      0.0624506000
_diffrn_orient_matrix_UB_13      0.0805765000
_diffrn_orient_matrix_UB_21      0.1270220000
_diffrn_orient_matrix_UB_22      0.0403229000
_diffrn_orient_matrix_UB_23      -0.0598703000
_diffrn_orient_matrix_UB_31      -0.1214448000
_diffrn_orient_matrix_UB_32      0.0311700000
_diffrn_orient_matrix_UB_33      -0.0837888000
_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'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3793
_reflns_number_total             4002
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.064
_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)+(0.0485P)²+0.7087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00S,H00T)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00N(H00N), C00P(H00R)
2.d Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00D), C00K(H00E,H00F,H00G), C00M(H00J,H00K,H00M), C00O(H00O,
 H00P,H00Q), C00R(H00U,H00V,H00W)
2.e Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.48644(8) 0.34553(4) 0.59678(6) 0.01610(17) Uani 1 1 d . . . . .
O002 O 0.87289(8) 0.29171(4) 0.61356(6) 0.01962(17) Uani 1 1 d . . . . .
O003 O 0.11186(8) 0.23293(4) 0.75539(6) 0.01944(17) Uani 1 1 d . . . . .
H003 H 0.037456 0.244587 0.712114 0.029 Uiso 1 1 calc R U . . .
O004 O 0.78592(9) 0.15004(4) 0.63255(7) 0.02254(18) Uani 1 1 d . . . . .
O005 O 0.53492(9) 0.12376(4) 0.63877(8) 0.0280(2) Uani 1 1 d . . . . .
O006 O 0.17373(11) 0.37486(5) 0.41683(7) 0.0351(2) Uani 1 1 d . . . . .
C007 C 0.47622(11) 0.27651(5) 0.61380(8) 0.0139(2) Uani 1 1 d . . . . .
C008 C 0.73286(11) 0.29563(5) 0.60861(8) 0.0148(2) Uani 1 1 d . . . . .
C009 C 0.63675(12) 0.16631(6) 0.63232(9) 0.0176(2) Uani 1 1 d . . . . .
C00A C 0.16610(11) 0.38495(6) 0.61683(9) 0.0176(2) Uani 1 1 d . . . . .
C00B C 0.24115(11) 0.27697(6) 0.73462(8) 0.0158(2) Uani 1 1 d . . . . .
C00C C 0.31600(11) 0.24988(5) 0.62489(8) 0.0148(2) Uani 1 1 d . . . . .
H00C H 0.321732 0.197711 0.630232 0.018 Uiso 1 1 calc R U . . .
C00D C 0.61475(11) 0.24247(5) 0.61929(8) 0.0144(2) Uani 1 1 d . . . . .
C00E C 0.18851(11) 0.35290(6) 0.72320(9) 0.0166(2) Uani 1 1 d . . . . .
C00F C 0.64848(11) 0.36473(5) 0.58838(9) 0.0162(2) Uani 1 1 d . . . . .
C00G C 0.18724(12) 0.34587(6) 0.50878(9) 0.0204(2) Uani 1 1 d . . . . .
C00H C 0.11990(12) 0.45466(6) 0.60926(10) 0.0229(2) Uani 1 1 d . . . . .
H00H H 0.108867 0.476182 0.536808 0.027 Uiso 1 1 calc R U . . .
C00I C 0.21745(11) 0.26798(6) 0.51752(9) 0.0179(2) Uani 1 1 d . . . . .
H00I H 0.115419 0.244952 0.526192 0.021 Uiso 1 1 calc R U . . .
C00J C 0.35305(12) 0.26620(6) 0.83587(9) 0.0208(2) Uani 1 1 d . . . . .
H00A H 0.392099 0.218110 0.835394 0.031 Uiso 1 1 calc R U . . .
H00B H 0.299809 0.274596 0.906374 0.031 Uiso 1 1 calc R U . . .
H00D H 0.439063 0.298999 0.830814 0.031 Uiso 1 1 calc R U . . .
C00K C 0.67203(13) 0.39180(6) 0.46943(10) 0.0221(2) Uani 1 1 d . . . . .
H00E H 0.615869 0.435855 0.458292 0.033 Uiso 1 1 calc R U . . .
H00F H 0.633622 0.357224 0.413953 0.033 Uiso 1 1 calc R U . . .
H00G H 0.781815 0.399814 0.459157 0.033 Uiso 1 1 calc R U . . .
C00L C 0.15586(13) 0.39198(6) 0.81947(10) 0.0243(2) Uani 1 1 d . . . . .
H00L H 0.167383 0.370950 0.892273 0.029 Uiso 1 1 calc R U . . .
C00M C 0.68642(13) 0.41789(6) 0.68069(10) 0.0250(2) Uani 1 1 d . . . . .
H00J H 0.660009 0.398595 0.754461 0.037 Uiso 1 1 calc R U . . .
H00K H 0.627284 0.460768 0.665934 0.037 Uiso 1 1 calc R U . . .
H00M H 0.796502 0.428644 0.681341 0.037 Uiso 1 1 calc R U . . .
C00N C 0.08984(13) 0.49308(6) 0.70525(11) 0.0275(3) Uani 1 1 d . . . . .
H00N H 0.058134 0.540542 0.699126 0.033 Uiso 1 1 calc R U . . .
C00O C 0.28468(13) 0.23768(7) 0.41024(10) 0.0258(3) Uani 1 1 d . . . . .
H00O H 0.300376 0.187217 0.419845 0.039 Uiso 1 1 calc R U . . .
H00P H 0.383338 0.260291 0.396642 0.039 Uiso 1 1 calc R U . . .
H00Q H 0.213453 0.246103 0.345404 0.039 Uiso 1 1 calc R U . . .
C00P C 0.10672(14) 0.46120(7) 0.81074(11) 0.0288(3) Uani 1 1 d . . . . .
H00R H 0.084642 0.486725 0.877320 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.82224(15) 0.07630(6) 0.64892(12) 0.0317(3) Uani 1 1 d . . . . .
H00S H 0.765061 0.047438 0.591880 0.038 Uiso 1 1 calc R U . . .
H00T H 0.793814 0.060939 0.725528 0.038 Uiso 1 1 calc R U . . .
C00R C 0.99216(15) 0.06870(7) 0.63554(14) 0.0385(3) Uani 1 1 d . . . . .
H00U H 1.047166 0.099221 0.690066 0.058 Uiso 1 1 calc R U . . .
H00V H 1.017963 0.081958 0.558259 0.058 Uiso 1 1 calc R U . . .
H00W H 1.022328 0.019968 0.649556 0.058 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
O001 C007 1.3376(12) . ?
O001 C00F 1.4647(11) . ?
O002 C008 1.2208(12) . ?
O003 H003 0.8400 . ?
O003 C00B 1.4338(12) . ?
O004 C009 1.3354(13) . ?
O004 C00Q 1.4555(14) . ?
O005 C009 1.2074(14) . ?
O006 C00G 1.2196(14) . ?
C007 C00C 1.4952(13) . ?
C007 C00D 1.3698(14) . ?
C008 C00D 1.4543(14) . ?
C008 C00F 1.5257(14) . ?
C009 C00D 1.4752(14) . ?
C00A C00E 1.4033(14) . ?
C00A C00G 1.4942(15) . ?
C00A C00H 1.3934(16) . ?
C00B C00C 1.5586(14) . ?
C00B C00E 1.5261(14) . ?
C00B C00J 1.5272(14) . ?
C00C H00C 1.0000 . ?
C00C C00I 1.5427(14) . ?
C00E C00L 1.3969(15) . ?
C00F C00K 1.5163(14) . ?
C00F C00M 1.5165(15) . ?
C00G C00I 1.5143(16) . ?
C00H H00H 0.9500 . ?
C00H C00N 1.3823(18) . ?
C00I H00I 1.0000 . ?
C00I C00O 1.5275(14) . ?
C00J H00A 0.9800 . ?
C00J H00B 0.9800 . ?
C00J H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00K H00G 0.9800 . ?
C00L H00L 0.9500 . ?
C00L C00P 1.3928(17) . ?
C00M H00J 0.9800 . ?
C00M H00K 0.9800 . ?
C00M H00M 0.9800 . ?
C00N H00N 0.9500 . ?
C00N C00P 1.3883(19) . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00P H00R 0.9500 . ?
C00Q H00S 0.9900 . ?
C00Q H00T 0.9900 . ?
C00Q C00R 1.5007(18) . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00R H00W 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
C007 O001 C00F 109.06(7) . . ?
C00B O003 H003 109.5 . . ?
C009 O004 C00Q 115.60(9) . . ?
O001 C007 C00C 114.59(8) . . ?
O001 C007 C00D 114.34(9) . . ?
C00D C007 C00C 131.07(9) . . ?
O002 C008 C00D 131.39(10) . . ?
O002 C008 C00F 122.34(9) . . ?
C00D C008 C00F 106.27(8) . . ?
O004 C009 C00D 110.63(9) . . ?
O005 C009 O004 124.02(10) . . ?
O005 C009 C00D 125.31(10) . . ?
C00E C00A C00G 121.80(10) . . ?
C00H C00A C00E 120.32(10) . . ?
C00H C00A C00G 117.87(10) . . ?
O003 C00B C00C 107.57(8) . . ?
O003 C00B C00E 109.76(8) . . ?
O003 C00B C00J 105.65(8) . . ?
C00E C00B C00C 112.08(8) . . ?
C00E C00B C00J 112.20(9) . . ?
C00J C00B C00C 109.28(8) . . ?
C007 C00C C00B 112.30(8) . . ?
C007 C00C H00C 107.5 . . ?
C007 C00C C00I 110.15(8) . . ?
C00B C00C H00C 107.5 . . ?
C00I C00C C00B 111.72(8) . . ?
C00I C00C H00C 107.5 . . ?
C007 C00D C008 106.76(9) . . ?
C007 C00D C009 125.75(9) . . ?
C008 C00D C009 127.49(9) . . ?
C00A C00E C00B 121.69(9) . . ?
C00L C00E C00A 117.88(10) . . ?
C00L C00E C00B 120.40(9) . . ?
O001 C00F C008 103.43(8) . . ?
O001 C00F C00K 108.14(8) . . ?
O001 C00F C00M 107.71(8) . . ?
C00K C00F C008 111.05(8) . . ?
C00K C00F C00M 113.73(9) . . ?
C00M C00F C008 112.12(9) . . ?
O006 C00G C00A 121.36(11) . . ?
O006 C00G C00I 121.18(10) . . ?
C00A C00G C00I 117.37(9) . . ?
C00A C00H H00H 119.4 . . ?
C00N C00H C00A 121.21(11) . . ?
C00N C00H H00H 119.4 . . ?
C00C C00I H00I 106.7 . . ?
C00G C00I C00C 111.49(9) . . ?
C00G C00I H00I 106.7 . . ?
C00G C00I C00O 112.77(9) . . ?
C00O C00I C00C 112.11(9) . . ?
C00O C00I H00I 106.7 . . ?
C00B C00J H00A 109.5 . . ?
C00B C00J H00B 109.5 . . ?
C00B C00J H00D 109.5 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00D 109.5 . . ?
H00B C00J H00D 109.5 . . ?
C00F C00K H00E 109.5 . . ?
C00F C00K H00F 109.5 . . ?
C00F C00K H00G 109.5 . . ?
H00E C00K H00F 109.5 . . ?
H00E C00K H00G 109.5 . . ?
H00F C00K H00G 109.5 . . ?
C00E C00L H00L 119.4 . . ?
C00P C00L C00E 121.25(11) . . ?
C00P C00L H00L 119.4 . . ?
C00F C00M H00J 109.5 . . ?
C00F C00M H00K 109.5 . . ?
C00F C00M H00M 109.5 . . ?
H00J C00M H00K 109.5 . . ?
H00J C00M H00M 109.5 . . ?
H00K C00M H00M 109.5 . . ?
C00H C00N H00N 120.5 . . ?
C00H C00N C00P 118.94(11) . . ?
C00P C00N H00N 120.5 . . ?
C00I C00O H00O 109.5 . . ?
C00I C00O H00P 109.5 . . ?
C00I C00O H00Q 109.5 . . ?
H00O C00O H00P 109.5 . . ?
H00O C00O H00Q 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
C00L C00P H00R 119.8 . . ?
C00N C00P C00L 120.34(11) . . ?
C00N C00P H00R 119.8 . . ?
O004 C00Q H00S 110.4 . . ?
O004 C00Q H00T 110.4 . . ?
O004 C00Q C00R 106.85(10) . . ?
H00S C00Q H00T 108.6 . . ?
C00R C00Q H00S 110.4 . . ?
C00R C00Q H00T 110.4 . . ?
C00Q C00R H00U 109.5 . . ?
C00Q C00R H00V 109.5 . . ?
C00Q C00R H00W 109.5 . . ?
H00U C00R H00V 109.5 . . ?
H00U C00R H00W 109.5 . . ?
H00V C00R H00W 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
O001 C007 C00C C00B -67.00(11) . . . . ?
O001 C007 C00C C00I 58.22(11) . . . . ?
O001 C007 C00D C008 2.23(11) . . . . ?
O001 C007 C00D C009 -177.17(9) . . . . ?
O002 C008 C00D C007 176.26(10) . . . . ?
O002 C008 C00D C009 -4.35(18) . . . . ?
O002 C008 C00F O001 -176.25(9) . . . . ?
O002 C008 C00F C00K 67.97(12) . . . . ?
O002 C008 C00F C00M -60.49(13) . . . . ?
O003 C00B C00C C007 -162.47(8) . . . . ?
O003 C00B C00C C00I 73.18(10) . . . . ?
O003 C00B C00E C00A -100.58(11) . . . . ?
O003 C00B C00E C00L 77.14(12) . . . . ?
O004 C009 C00D C007 178.83(9) . . . . ?
O004 C009 C00D C008 -0.45(14) . . . . ?
O005 C009 C00D C007 0.77(17) . . . . ?
O005 C009 C00D C008 -178.51(10) . . . . ?
O006 C00G C00I C00C 147.95(10) . . . . ?
O006 C00G C00I C00O 20.79(14) . . . . ?
C007 O001 C00F C008 -2.41(10) . . . . ?
C007 O001 C00F C00K 115.42(9) . . . . ?
C007 O001 C00F C00M -121.27(9) . . . . ?
C007 C00C C00I C00G -69.47(11) . . . . ?
C007 C00C C00I C00O 58.05(12) . . . . ?
C009 O004 C00Q C00R 174.85(10) . . . . ?
C00A C00E C00L C00P -1.77(16) . . . . ?
C00A C00G C00I C00C -35.33(12) . . . . ?
C00A C00G C00I C00O -162.49(9) . . . . ?
C00A C00H C00N C00P 0.17(17) . . . . ?
C00B C00C C00I C00G 56.08(11) . . . . ?
C00B C00C C00I C00O -176.41(9) . . . . ?
C00B C00E C00L C00P -179.58(10) . . . . ?
C00C C007 C00D C008 -176.96(10) . . . . ?
C00C C007 C00D C009 3.63(17) . . . . ?
C00C C00B C00E C00A 18.87(13) . . . . ?
C00C C00B C00E C00L -163.40(9) . . . . ?
C00D C007 C00C C00B 112.19(12) . . . . ?
C00D C007 C00C C00I -122.59(11) . . . . ?
C00D C008 C00F O001 3.62(10) . . . . ?
C00D C008 C00F C00K -112.16(9) . . . . ?
C00D C008 C00F C00M 119.38(9) . . . . ?
C00E C00A C00G O006 -176.93(10) . . . . ?
C00E C00A C00G C00I 6.36(14) . . . . ?
C00E C00A C00H C00N -2.32(16) . . . . ?
C00E C00B C00C C007 76.79(10) . . . . ?
C00E C00B C00C C00I -47.56(11) . . . . ?
C00E C00L C00P C00N -0.33(18) . . . . ?
C00F O001 C007 C00C 179.54(8) . . . . ?
C00F O001 C007 C00D 0.21(11) . . . . ?
C00F C008 C00D C007 -3.59(11) . . . . ?
C00F C008 C00D C009 175.80(9) . . . . ?
C00G C00A C00E C00B 2.14(15) . . . . ?
C00G C00A C00E C00L -175.64(9) . . . . ?
C00G C00A C00H C00N 176.42(10) . . . . ?
C00H C00A C00E C00B -179.16(9) . . . . ?
C00H C00A C00E C00L 3.06(15) . . . . ?
C00H C00A C00G O006 4.34(15) . . . . ?
C00H C00A C00G C00I -172.37(9) . . . . ?
C00H C00N C00P C00L 1.14(18) . . . . ?
C00J C00B C00C C007 -48.24(11) . . . . ?
C00J C00B C00C C00I -172.59(9) . . . . ?
C00J C00B C00E C00A 142.28(10) . . . . ?
C00J C00B C00E C00L -40.00(13) . . . . ?
C00Q O004 C009 O005 -3.97(16) . . . . ?
C00Q O004 C009 C00D 177.94(9) . . . . ?

_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 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.605
####################################################################### 
# 
# 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_37-mr-20250323a_auto
_database_code_depnum_ccdc_archive 'CCDC 2440564'
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-03-24
_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         'C21 H24 O6'
_chemical_formula_sum            'C21 H24 O6'
_chemical_formula_weight         372.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.9343(2)
_cell_length_b                   19.9249(5)
_cell_length_c                   11.1682(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.262(3)
_cell_angle_gamma                90
_cell_volume                     1908.57(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    104(7)
_cell_measurement_theta_max      35.4470
_cell_measurement_theta_min      2.7650
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
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    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.904
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_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   7.00   0.50    0.15    --   10.00 -55.00 109.78  104
  2  ω    -45.00   7.00   0.50    0.15    --   10.00 -53.00  26.65  104
  3  ω    -48.00 -23.00   0.50    0.15    --   10.00 -38.00-157.75   50
  4  ω     -8.00  48.00   0.50    0.15    --  -10.00  44.00-160.85  112
  5  ω    -49.00 -20.00   0.50    0.15    --  -10.00 130.00-140.81   58
  6  ω    -54.00 -25.00   0.50    0.15    --  -10.00 137.00  41.68   58
  7  ω     -2.00  28.00   0.50    0.15    --   -0.18  72.00 127.67   60
  8  ω      9.00  35.00   0.50    0.15    --   -0.18-123.00 165.50   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0811668000
_diffrn_orient_matrix_UB_12      0.0022385000
_diffrn_orient_matrix_UB_13      -0.0297296000
_diffrn_orient_matrix_UB_21      0.0043687000
_diffrn_orient_matrix_UB_22      0.0354938000
_diffrn_orient_matrix_UB_23      0.0047501000
_diffrn_orient_matrix_UB_31      0.0152987000
_diffrn_orient_matrix_UB_32      0.0017490000
_diffrn_orient_matrix_UB_33      -0.0588859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             7654
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.014
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C009(H009), C00F(H00F)
1.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B)
1.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00K(H00K), C00N(H00N)
1.d Idealised Me refined as rotating group:
 C00M(H00C,H00D,H00E), C00O(H00I,H00J,H00L), C00P(H00M,H00O,H00P), C00Q(H00Q,
 H00R,H00S), C00R(H00T,H00U,H00V)
1.e Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.49884(8) 0.74061(4) 0.27677(7) 0.01717(15) Uani 1 1 d . . . . .
O002 O 0.41563(8) 0.61829(4) 0.59750(7) 0.01670(15) Uani 1 1 d . . . . .
O003 O 0.85804(8) 0.65167(4) 0.48758(7) 0.01935(16) Uani 1 1 d . . . . .
H003 H 0.807873 0.618796 0.503438 0.029 Uiso 1 1 calc R U . . .
O004 O 0.61181(8) 0.57553(4) 0.53195(7) 0.02040(17) Uani 1 1 d . . . . .
O005 O 0.67633(9) 0.57914(4) -0.00745(7) 0.02414(18) Uani 1 1 d . . . . .
O006 O 0.31293(9) 0.75076(4) 0.51630(8) 0.02476(18) Uani 1 1 d . . . . .
C007 C 0.54370(10) 0.68420(5) 0.34187(9) 0.01382(18) Uani 1 1 d . . . . .
C008 C 0.92613(10) 0.61279(5) 0.30342(9) 0.01459(18) Uani 1 1 d . . . . .
C009 C 0.60505(11) 0.64209(5) 0.14935(9) 0.01535(18) Uani 1 1 d . . . . .
H009 H 0.612162 0.689650 0.122858 0.018 Uiso 1 1 calc R U . . .
C00A C 0.51241(10) 0.61849(5) 0.52591(9) 0.01421(18) Uani 1 1 d . . . . .
C00B C 0.82417(11) 0.65967(5) 0.35522(9) 0.01430(18) Uani 1 1 d . . . . .
C00C C 0.87450(11) 0.58611(5) 0.18300(9) 0.01497(18) Uani 1 1 d . . . . .
C00D C 0.48316(10) 0.67596(5) 0.44063(9) 0.01396(18) Uani 1 1 d . . . . .
C00E C 0.71671(11) 0.60042(5) 0.09940(9) 0.01624(19) Uani 1 1 d . . . . .
C00F C 0.65021(10) 0.64059(5) 0.29307(9) 0.01305(17) Uani 1 1 d . . . . .
H00F H 0.635610 0.593443 0.318366 0.016 Uiso 1 1 calc R U . . .
C00G C 0.97134(12) 0.54270(5) 0.13930(10) 0.0192(2) Uani 1 1 d . . . . .
H00G H 0.935528 0.524372 0.057726 0.023 Uiso 1 1 calc R U . . .
C00H C 1.07561(11) 0.59653(5) 0.37806(10) 0.0194(2) Uani 1 1 d . . . . .
H00H H 1.112651 0.615028 0.459417 0.023 Uiso 1 1 calc R U . . .
C00I C 0.38639(11) 0.73490(5) 0.44378(10) 0.01661(19) Uani 1 1 d . . . . .
C00J C 0.39119(12) 0.77731(5) 0.33119(11) 0.0198(2) Uani 1 1 d . . . . .
C00K C 1.17006(12) 0.55338(5) 0.33345(11) 0.0225(2) Uani 1 1 d . . . . .
H00K H 1.270886 0.542202 0.385071 0.027 Uiso 1 1 calc R U . . .
C00L C 0.43694(13) 0.56485(5) 0.68972(10) 0.0210(2) Uani 1 1 d . . . . .
H00A H 0.533868 0.572159 0.757765 0.025 Uiso 1 1 calc R U . . .
H00B H 0.443983 0.520800 0.650636 0.025 Uiso 1 1 calc R U . . .
C00M C 0.86376(12) 0.73265(5) 0.33550(11) 0.0197(2) Uani 1 1 d . . . . .
H00C H 0.797282 0.762416 0.368292 0.030 Uiso 1 1 calc R U . . .
H00D H 0.845966 0.741152 0.246171 0.030 Uiso 1 1 calc R U . . .
H00E H 0.973424 0.741222 0.379375 0.030 Uiso 1 1 calc R U . . .
C00N C 1.11837(12) 0.52639(5) 0.21391(11) 0.0226(2) Uani 1 1 d . . . . .
H00N H 1.183522 0.497035 0.183894 0.027 Uiso 1 1 calc R U . . .
C00O C 0.43731(11) 0.61822(6) 0.09206(10) 0.0245(2) Uani 1 1 d . . . . .
H00I H 0.412096 0.620457 0.000918 0.037 Uiso 1 1 calc R U . . .
H00J H 0.365643 0.647097 0.120902 0.037 Uiso 1 1 calc R U . . .
H00L H 0.426845 0.571817 0.117689 0.037 Uiso 1 1 calc R U . . .
C00P C 0.29720(15) 0.56673(7) 0.74004(12) 0.0295(3) Uani 1 1 d . . . . .
H00M H 0.203823 0.553786 0.674122 0.044 Uiso 1 1 calc R U . . .
H00O H 0.283930 0.612255 0.768666 0.044 Uiso 1 1 calc R U . . .
H00P H 0.312917 0.535362 0.810066 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.23301(14) 0.77687(7) 0.23501(12) 0.0337(3) Uani 1 1 d . . . . .
H00Q H 0.242309 0.796508 0.156961 0.051 Uiso 1 1 calc R U . . .
H00R H 0.159070 0.803247 0.265994 0.051 Uiso 1 1 calc R U . . .
H00S H 0.195462 0.730566 0.219939 0.051 Uiso 1 1 calc R U . . .
C00R C 0.45820(18) 0.84661(6) 0.36630(14) 0.0356(3) Uani 1 1 d . . . . .
H00T H 0.562927 0.842673 0.424144 0.053 Uiso 1 1 calc R U . . .
H00U H 0.390974 0.871582 0.406468 0.053 Uiso 1 1 calc R U . . .
H00V H 0.464122 0.870487 0.291045 0.053 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
O001 C007 1.3376(11) . ?
O001 C00J 1.4685(11) . ?
O002 C00A 1.3319(11) . ?
O002 C00L 1.4565(12) . ?
O003 H003 0.8400 . ?
O003 C00B 1.4324(12) . ?
O004 C00A 1.2216(11) . ?
O005 C00E 1.2218(13) . ?
O006 C00I 1.2183(12) . ?
C007 C00D 1.3676(13) . ?
C007 C00F 1.4993(12) . ?
C008 C00B 1.5271(13) . ?
C008 C00C 1.3987(14) . ?
C008 C00H 1.3999(13) . ?
C009 H009 1.0000 . ?
C009 C00E 1.5191(13) . ?
C009 C00F 1.5419(14) . ?
C009 C00O 1.5312(14) . ?
C00A C00D 1.4654(13) . ?
C00B C00F 1.5613(13) . ?
C00B C00M 1.5271(14) . ?
C00C C00E 1.4843(13) . ?
C00C C00G 1.4040(13) . ?
C00D C00I 1.4645(13) . ?
C00F H00F 1.0000 . ?
C00G H00G 0.9500 . ?
C00G C00N 1.3830(15) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.3911(14) . ?
C00I C00J 1.5255(14) . ?
C00J C00Q 1.5169(17) . ?
C00J C00R 1.5124(17) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.3927(16) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C00P 1.5063(16) . ?
C00M H00C 0.9800 . ?
C00M H00D 0.9800 . ?
C00M H00E 0.9800 . ?
C00N H00N 0.9500 . ?
C00O H00I 0.9800 . ?
C00O H00J 0.9800 . ?
C00O H00L 0.9800 . ?
C00P H00M 0.9800 . ?
C00P H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 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
C007 O001 C00J 108.95(7) . . ?
C00A O002 C00L 116.64(8) . . ?
C00B O003 H003 109.5 . . ?
O001 C007 C00D 114.41(8) . . ?
O001 C007 C00F 114.42(8) . . ?
C00D C007 C00F 131.17(8) . . ?
C00C C008 C00B 121.70(8) . . ?
C00C C008 C00H 119.17(9) . . ?
C00H C008 C00B 119.12(9) . . ?
C00E C009 H009 107.9 . . ?
C00E C009 C00F 111.37(8) . . ?
C00E C009 C00O 110.07(8) . . ?
C00F C009 H009 107.9 . . ?
C00O C009 H009 107.9 . . ?
C00O C009 C00F 111.67(8) . . ?
O002 C00A C00D 111.39(8) . . ?
O004 C00A O002 123.29(9) . . ?
O004 C00A C00D 125.31(9) . . ?
O003 C00B C008 110.30(8) . . ?
O003 C00B C00F 109.15(7) . . ?
O003 C00B C00M 105.33(8) . . ?
C008 C00B C00F 107.93(7) . . ?
C00M C00B C008 109.94(8) . . ?
C00M C00B C00F 114.18(8) . . ?
C008 C00C C00E 122.09(8) . . ?
C008 C00C C00G 119.93(9) . . ?
C00G C00C C00E 117.96(9) . . ?
C007 C00D C00A 125.39(8) . . ?
C007 C00D C00I 107.01(8) . . ?
C00I C00D C00A 127.59(9) . . ?
O005 C00E C009 120.24(9) . . ?
O005 C00E C00C 121.09(9) . . ?
C00C C00E C009 118.67(8) . . ?
C007 C00F C009 111.07(7) . . ?
C007 C00F C00B 110.58(7) . . ?
C007 C00F H00F 107.2 . . ?
C009 C00F C00B 113.32(7) . . ?
C009 C00F H00F 107.2 . . ?
C00B C00F H00F 107.2 . . ?
C00C C00G H00G 119.7 . . ?
C00N C00G C00C 120.61(10) . . ?
C00N C00G H00G 119.7 . . ?
C008 C00H H00H 119.9 . . ?
C00K C00H C008 120.20(10) . . ?
C00K C00H H00H 119.9 . . ?
O006 C00I C00D 130.96(9) . . ?
O006 C00I C00J 123.29(9) . . ?
C00D C00I C00J 105.74(8) . . ?
O001 C00J C00I 103.77(7) . . ?
O001 C00J C00Q 107.00(9) . . ?
O001 C00J C00R 107.72(8) . . ?
C00Q C00J C00I 110.17(9) . . ?
C00R C00J C00I 113.11(10) . . ?
C00R C00J C00Q 114.30(10) . . ?
C00H C00K H00K 119.7 . . ?
C00H C00K C00N 120.69(9) . . ?
C00N C00K H00K 119.7 . . ?
O002 C00L H00A 110.4 . . ?
O002 C00L H00B 110.4 . . ?
O002 C00L C00P 106.72(9) . . ?
H00A C00L H00B 108.6 . . ?
C00P C00L H00A 110.4 . . ?
C00P C00L H00B 110.4 . . ?
C00B C00M H00C 109.5 . . ?
C00B C00M H00D 109.5 . . ?
C00B C00M H00E 109.5 . . ?
H00C C00M H00D 109.5 . . ?
H00C C00M H00E 109.5 . . ?
H00D C00M H00E 109.5 . . ?
C00G C00N C00K 119.40(9) . . ?
C00G C00N H00N 120.3 . . ?
C00K C00N H00N 120.3 . . ?
C009 C00O H00I 109.5 . . ?
C009 C00O H00J 109.5 . . ?
C009 C00O H00L 109.5 . . ?
H00I C00O H00J 109.5 . . ?
H00I C00O H00L 109.5 . . ?
H00J C00O H00L 109.5 . . ?
C00L C00P H00M 109.5 . . ?
C00L C00P H00O 109.5 . . ?
C00L C00P H00P 109.5 . . ?
H00M C00P H00O 109.5 . . ?
H00M C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C00J C00Q H00Q 109.5 . . ?
C00J C00Q H00R 109.5 . . ?
C00J C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00J C00R H00T 109.5 . . ?
C00J C00R H00U 109.5 . . ?
C00J C00R H00V 109.5 . . ?
H00T C00R H00U 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 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
O001 C007 C00D C00A 179.38(9) . . . . ?
O001 C007 C00D C00I -0.85(11) . . . . ?
O001 C007 C00F C009 -36.62(11) . . . . ?
O001 C007 C00F C00B 90.09(10) . . . . ?
O002 C00A C00D C007 -168.23(9) . . . . ?
O002 C00A C00D C00I 12.05(14) . . . . ?
O003 C00B C00F C007 59.13(10) . . . . ?
O003 C00B C00F C009 -175.43(7) . . . . ?
O004 C00A C00D C007 11.57(16) . . . . ?
O004 C00A C00D C00I -168.16(10) . . . . ?
O006 C00I C00J O001 177.09(10) . . . . ?
O006 C00I C00J C00Q -68.66(14) . . . . ?
O006 C00I C00J C00R 60.64(14) . . . . ?
C007 O001 C00J C00I 2.83(11) . . . . ?
C007 O001 C00J C00Q -113.66(10) . . . . ?
C007 O001 C00J C00R 123.00(10) . . . . ?
C007 C00D C00I O006 -177.78(11) . . . . ?
C007 C00D C00I C00J 2.57(11) . . . . ?
C008 C00B C00F C007 179.02(8) . . . . ?
C008 C00B C00F C009 -55.54(10) . . . . ?
C008 C00C C00E O005 176.62(10) . . . . ?
C008 C00C C00E C009 -3.57(14) . . . . ?
C008 C00C C00G C00N -0.54(15) . . . . ?
C008 C00H C00K C00N 0.72(16) . . . . ?
C00A O002 C00L C00P -168.91(9) . . . . ?
C00A C00D C00I O006 1.98(18) . . . . ?
C00A C00D C00I C00J -177.66(9) . . . . ?
C00B C008 C00C C00E -1.39(15) . . . . ?
C00B C008 C00C C00G -179.43(9) . . . . ?
C00B C008 C00H C00K 179.33(9) . . . . ?
C00C C008 C00B O003 149.16(9) . . . . ?
C00C C008 C00B C00F 30.01(12) . . . . ?
C00C C008 C00B C00M -95.12(11) . . . . ?
C00C C008 C00H C00K -1.18(15) . . . . ?
C00C C00G C00N C00K 0.07(16) . . . . ?
C00D C007 C00F C009 142.60(10) . . . . ?
C00D C007 C00F C00B -90.70(12) . . . . ?
C00D C00I C00J O001 -3.23(10) . . . . ?
C00D C00I C00J C00Q 111.02(10) . . . . ?
C00D C00I C00J C00R -119.68(10) . . . . ?
C00E C009 C00F C007 177.54(8) . . . . ?
C00E C009 C00F C00B 52.36(10) . . . . ?
C00E C00C C00G C00N -178.67(9) . . . . ?
C00F C007 C00D C00A 0.17(16) . . . . ?
C00F C007 C00D C00I 179.94(9) . . . . ?
C00F C009 C00E O005 158.05(9) . . . . ?
C00F C009 C00E C00C -21.76(12) . . . . ?
C00G C00C C00E O005 -5.30(15) . . . . ?
C00G C00C C00E C009 174.51(9) . . . . ?
C00H C008 C00B O003 -31.35(12) . . . . ?
C00H C008 C00B C00F -150.51(9) . . . . ?
C00H C008 C00B C00M 84.36(11) . . . . ?
C00H C008 C00C C00E 179.13(9) . . . . ?
C00H C008 C00C C00G 1.09(15) . . . . ?
C00H C00K C00N C00G -0.16(17) . . . . ?
C00J O001 C007 C00D -1.36(11) . . . . ?
C00J O001 C007 C00F 177.99(8) . . . . ?
C00L O002 C00A O004 2.41(14) . . . . ?
C00L O002 C00A C00D -177.79(8) . . . . ?
C00M C00B C00F C007 -58.42(11) . . . . ?
C00M C00B C00F C009 67.02(10) . . . . ?
C00O C009 C00E O005 33.64(13) . . . . ?
C00O C009 C00E C00C -146.16(9) . . . . ?
C00O C009 C00F C007 -58.95(11) . . . . ?
C00O C009 C00F C00B 175.87(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 2.368
_oxdiff_exptl_absorpt_empirical_full_min 0.575
