# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_alt604
_audit_block_doi                 10.5517/ccdc.csd.cc2jjgzj
_database_code_depnum_ccdc_archive 'CCDC 2339538'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Spectropole Federation Sciences Chimiques Marseille
France
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H18 O5)'
_chemical_formula_sum            'C36 H36 O10'
_chemical_formula_weight         628.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c18 h18 o5'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7560(2)
_cell_length_b                   12.0801(2)
_cell_length_c                   12.2130(3)
_cell_angle_alpha                63.904(2)
_cell_angle_beta                 78.660(2)
_cell_angle_gamma                85.123(2)
_cell_volume                     1527.19(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19929
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      72.3380
_cell_measurement_theta_min      4.1240
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.382
_diffrn_reflns_theta_min         3.835
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3045
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -11.00   1.00    2.00    --  -40.57 -65.00  17.00  102
  2  ω   -113.00 -11.00   1.00    2.00    --  -40.57 -65.00  17.00  102
  3  ω    -32.00  70.00   1.00    2.00    --   40.57 -65.00  17.00  102
  4  ω     74.00 176.00   1.00    5.00    --  103.49  65.00 153.00  102
  5  ω     74.00 176.00   1.00    5.00    --  103.49  65.00 153.00  102
  6  ω     31.00 133.00   1.00    5.00    --  103.49 -65.00  17.00  102
  7  ω     -8.00  23.00   1.00    2.00    --   30.00  92.00-139.70   31
  8  ω     -4.00  24.00   1.00    2.00    --   34.00  91.00  28.59   28
  9  ω    -70.00  32.00   1.00    2.00    --  -40.57  65.00 153.00  102
 10  ω     11.00 113.00   1.00    2.00    --   40.57  65.00 153.00  102
 11  ω    -21.00  73.00   1.00    2.00    --   40.57 -77.00-120.00   94
 12  ω     11.00 113.00   1.00    2.00    --   40.57  65.00 153.00  102
 13  ω      5.00  31.00   1.00    2.00    --   40.57  86.00 172.02   26
 14  ω     16.00  42.00   1.00    2.00    --   50.00  82.00 159.21   26
 15  ω     16.00  42.00   1.00    2.00    --   50.00  81.00 -47.08   26
 16  ω     16.00  42.00   1.00    2.00    --   50.00  81.00   3.41   26
 17  ω     16.00  42.00   1.00    2.00    --   50.00  82.00  52.95   26
 18  ω     16.00  42.00   1.00    2.00    --   50.00  81.00-129.02   26
 19  ω     23.00 127.00   1.00    2.00    --   54.00  69.00 126.30  104
 20  ω     23.00 127.00   1.00    2.00    --   54.00  69.00 126.30  104
 21  ω     27.00 132.00   1.00    2.00    --   58.00  71.00 -94.24  105
 22  ω     29.00 130.00   1.00    2.00    --   58.00  62.00  85.69  101
 23  ω     27.00 132.00   1.00    2.00    --   58.00  71.00   6.43  105
 24  ω     27.00 126.00   1.00    2.00    --   58.00  71.00 175.01   99
 25  ω     29.00 130.00   1.00    2.00    --   58.00  62.00  85.69  101
 26  ω     27.00 126.00   1.00    2.00    --   58.00  71.00 175.01   99
 27  ω     31.00  78.00   1.00    2.00    --   62.00  71.00-163.34   47
 28  ω     38.00  92.00   1.00    2.00    --   66.00  69.00 -79.33   54
 29  ω     30.00 109.00   1.00    5.00    --  103.49-111.00-180.00   79
 30  ω    127.00 164.00   1.00    5.00    --  103.49  61.00-180.00   37
 31  ω     74.00 101.00   1.00    5.00    --  103.49  61.00-180.00   27
 32  ω     47.00 104.00   1.00    5.00    --  103.49-111.00 -90.00   57
 33  ω     75.00 145.00   1.00    5.00    --  103.49  61.00 -60.00   70
 34  ω     74.00 173.00   1.00    5.00    --  103.49  61.00-150.00   99
 35  ω    129.00 175.00   1.00    5.00    --  103.49  61.00-120.00   46
 36  ω     74.00 101.00   1.00    5.00    --  103.49  61.00-120.00   27
 37  ω    122.00 173.00   1.00    5.00    --  103.49  61.00   0.00   51
 38  ω     74.00 100.00   1.00    5.00    --  103.49  61.00   0.00   26
 39  ω    141.00 167.00   1.00    5.00    --  103.49  61.00  30.00   26
 40  ω    119.00 169.00   1.00    5.00    --  103.49  61.00  90.00   50
 41  ω     74.00 174.00   1.00    5.00    --  103.49  61.00  60.00  100
 42  ω     74.00 175.00   1.00    5.00    --  103.49  61.00 120.00  101
 43  ω     74.00 129.00   1.00    5.00    --  103.49  61.00  30.00   55
 44  ω     79.00 106.00   1.00    5.00    --  103.49 -94.00  30.00   27
 45  ω     22.00  71.00   1.00    5.00    --  103.49 -94.00  30.00   49
 46  ω     75.00 176.00   1.00    5.00    --  103.49  61.00 -30.00  101
 47  ω     27.00  78.00   1.00    5.00    --  103.49 -77.00-180.00   51
 48  ω    107.00 134.00   1.00    5.00    --  103.49 -77.00-180.00   27
 49  ω     75.00 157.00   1.00    5.00    --  103.49  61.00 -90.00   82
 50  ω     43.00 108.00   1.00    5.00    --  103.49-111.00   0.00   65
 51  ω     74.00 102.00   1.00    5.00    --  103.49  61.00  90.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078765000
_diffrn_orient_matrix_UB_12      0.0091666000
_diffrn_orient_matrix_UB_13      -0.1281554000
_diffrn_orient_matrix_UB_21      -0.0999580000
_diffrn_orient_matrix_UB_22      0.0932780000
_diffrn_orient_matrix_UB_23      -0.0106965000
_diffrn_orient_matrix_UB_31      0.0883730000
_diffrn_orient_matrix_UB_32      0.1066812000
_diffrn_orient_matrix_UB_33      -0.0619356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5468
_reflns_number_total             5950
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.048
_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)+(0.0473P)²+0.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0953
_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
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C21(H21), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C29(H29A,H29B), C31(H31A,
 H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C24(H24), C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.06161(9) 0.37122(8) 0.67482(8) 0.0411(2) Uani 1 1 d . . . . .
O2 O 0.13195(7) 0.46281(7) 0.47590(7) 0.02989(19) Uani 1 1 d . . . . .
O3 O 0.31928(7) 0.49649(8) 0.36773(8) 0.0337(2) Uani 1 1 d . . . . .
O4 O 0.16318(9) 0.52028(11) 0.81235(9) 0.0507(3) Uani 1 1 d . . . . .
O5 O 0.00899(8) 0.61230(9) 0.72693(8) 0.0402(2) Uani 1 1 d . . . . .
C1 C 0.16281(10) 0.56441(10) 0.59981(10) 0.0259(2) Uani 1 1 d . . . . .
C2 C 0.11399(10) 0.45755(10) 0.59079(11) 0.0280(2) Uani 1 1 d . . . . .
C3 C 0.20979(10) 0.55283(10) 0.37445(10) 0.0264(2) Uani 1 1 d . . . . .
H3 H 0.181094 0.574792 0.296460 0.032 Uiso 1 1 calc R U . . .
C4 C 0.40476(10) 0.58074(11) 0.36022(11) 0.0315(3) Uani 1 1 d . . . . .
H4 H 0.474001 0.535806 0.393112 0.038 Uiso 1 1 calc R U . . .
C5 C 0.43748(11) 0.67654(12) 0.22750(11) 0.0331(3) Uani 1 1 d . . . . .
C6 C 0.54463(12) 0.67454(14) 0.15547(13) 0.0427(3) Uani 1 1 d . . . . .
H6 H 0.598673 0.612723 0.189412 0.051 Uiso 1 1 calc R U . . .
C7 C 0.57218(13) 0.76301(16) 0.03413(14) 0.0508(4) Uani 1 1 d . . . . .
H7 H 0.644995 0.761712 -0.013716 0.061 Uiso 1 1 calc R U . . .
C8 C 0.49249(15) 0.85304(15) -0.01632(14) 0.0532(4) Uani 1 1 d . . . . .
H8 H 0.510538 0.912360 -0.099026 0.064 Uiso 1 1 calc R U . . .
C9 C 0.38575(13) 0.85601(14) 0.05499(13) 0.0446(3) Uani 1 1 d . . . . .
H9 H 0.331866 0.917535 0.019953 0.054 Uiso 1 1 calc R U . . .
C10 C 0.35738(11) 0.76939(11) 0.17740(11) 0.0324(3) Uani 1 1 d . . . . .
C11 C 0.24398(10) 0.78014(11) 0.25719(11) 0.0296(2) Uani 1 1 d . . . . .
H11A H 0.179145 0.782353 0.216636 0.036 Uiso 1 1 calc R U . . .
H11B H 0.243696 0.857577 0.264873 0.036 Uiso 1 1 calc R U . . .
C12 C 0.22709(9) 0.67267(10) 0.38591(10) 0.0240(2) Uani 1 1 d . . . . .
C13 C 0.13552(9) 0.68220(10) 0.48773(10) 0.0247(2) Uani 1 1 d . . . . .
H13A H 0.056906 0.680307 0.472917 0.030 Uiso 1 1 calc R U . . .
H13B H 0.145431 0.756755 0.497774 0.030 Uiso 1 1 calc R U . . .
C14 C 0.29770(10) 0.55287(12) 0.57770(11) 0.0305(3) Uani 1 1 d . . . . .
H14A H 0.330414 0.576319 0.632401 0.037 Uiso 1 1 calc R U . . .
H14B H 0.320867 0.468002 0.593742 0.037 Uiso 1 1 calc R U . . .
C15 C 0.34026(10) 0.64165(11) 0.44036(11) 0.0280(2) Uani 1 1 d . . . . .
C16 C 0.40449(11) 0.75023(13) 0.43241(13) 0.0389(3) Uani 1 1 d . . . . .
H16A H 0.475517 0.721202 0.465405 0.058 Uiso 1 1 calc R U . . .
H16B H 0.355668 0.788285 0.480208 0.058 Uiso 1 1 calc R U . . .
H16C H 0.423106 0.810256 0.346556 0.058 Uiso 1 1 calc R U . . .
C17 C 0.11397(10) 0.56160(11) 0.72608(11) 0.0307(3) Uani 1 1 d . . . . .
C18 C -0.04377(13) 0.62125(16) 0.84061(13) 0.0490(4) Uani 1 1 d . . . . .
H18A H -0.115319 0.667844 0.828763 0.074 Uiso 1 1 calc R U . . .
H18B H 0.009162 0.662699 0.862181 0.074 Uiso 1 1 calc R U . . .
H18C H -0.060435 0.539185 0.906871 0.074 Uiso 1 1 calc R U . . .
O6 O 0.30270(11) 0.06233(10) 0.27033(10) 0.0579(3) Uani 1 1 d . . . . .
O7 O 0.17203(8) -0.01728(8) 0.44015(8) 0.0369(2) Uani 1 1 d . . . . .
O8 O 0.20575(8) -0.14081(7) 0.63721(8) 0.0355(2) Uani 1 1 d . . . . .
O9 O 0.47344(10) 0.25695(12) 0.31057(12) 0.0657(3) Uani 1 1 d . . . . .
O10 O 0.31013(9) 0.32591(9) 0.23494(9) 0.0465(2) Uani 1 1 d . . . . .
C19 C 0.29592(10) 0.14342(11) 0.42072(11) 0.0304(3) Uani 1 1 d . . . . .
C20 C 0.26102(12) 0.06163(11) 0.36797(12) 0.0355(3) Uani 1 1 d . . . . .
C21 C 0.13812(10) -0.04207(11) 0.56909(11) 0.0293(2) Uani 1 1 d . . . . .
H21 H 0.055645 -0.067667 0.596373 0.035 Uiso 1 1 calc R U . . .
C22 C 0.24680(11) -0.10783(11) 0.72402(12) 0.0342(3) Uani 1 1 d . . . . .
H22 H 0.318427 -0.153021 0.749626 0.041 Uiso 1 1 calc R U . . .
C23 C 0.15018(11) -0.13300(11) 0.83384(11) 0.0336(3) Uani 1 1 d . . . . .
C24 C 0.15270(13) -0.23624(13) 0.94578(13) 0.0429(3) Uani 1 1 d . . . . .
H24 H 0.218195 -0.287744 0.955587 0.051 Uiso 1 1 calc R U . . .
C25 C 0.05990(15) -0.26384(14) 1.04270(13) 0.0488(4) Uani 1 1 d . . . . .
H25 H 0.062450 -0.333460 1.118259 0.059 Uiso 1 1 calc R U . . .
C26 C -0.03653(16) -0.18866(15) 1.02796(13) 0.0527(4) Uani 1 1 d . . . . .
H26 H -0.100494 -0.208002 1.093066 0.063 Uiso 1 1 calc R U . . .
C27 C -0.03927(14) -0.08459(14) 0.91728(13) 0.0474(3) Uani 1 1 d . . . . .
H27 H -0.105304 -0.033862 0.908173 0.057 Uiso 1 1 calc R U . . .
C28 C 0.05415(11) -0.05421(11) 0.81965(11) 0.0337(3) Uani 1 1 d . . . . .
C29 C 0.05243(11) 0.06377(11) 0.70090(11) 0.0331(3) Uani 1 1 d . . . . .
H29A H 0.057480 0.135256 0.717666 0.040 Uiso 1 1 calc R U . . .
H29B H -0.020936 0.068976 0.672239 0.040 Uiso 1 1 calc R U . . .
C30 C 0.15348(10) 0.06649(10) 0.59989(10) 0.0266(2) Uani 1 1 d . . . . .
C31 C 0.18218(10) 0.18403(10) 0.48144(11) 0.0300(2) Uani 1 1 d . . . . .
H31A H 0.194846 0.253735 0.498361 0.036 Uiso 1 1 calc R U . . .
H31B H 0.121727 0.205140 0.430516 0.036 Uiso 1 1 calc R U . . .
C32 C 0.35986(10) 0.06430(12) 0.53026(12) 0.0357(3) Uani 1 1 d . . . . .
H32A H 0.391992 -0.010251 0.523035 0.043 Uiso 1 1 calc R U . . .
H32B H 0.423461 0.111423 0.530766 0.043 Uiso 1 1 calc R U . . .
C33 C 0.26873(10) 0.03007(11) 0.64981(11) 0.0310(3) Uani 1 1 d . . . . .
C34 C 0.29432(14) 0.09416(14) 0.72577(14) 0.0469(3) Uani 1 1 d . . . . .
H34A H 0.234396 0.073349 0.798816 0.070 Uiso 1 1 calc R U . . .
H34B H 0.295751 0.182698 0.675967 0.070 Uiso 1 1 calc R U . . .
H34C H 0.369055 0.067145 0.750784 0.070 Uiso 1 1 calc R U . . .
C35 C 0.37165(12) 0.24752(12) 0.31681(12) 0.0384(3) Uani 1 1 d . . . . .
C36 C 0.37411(18) 0.42705(15) 0.13060(15) 0.0625(5) Uani 1 1 d . . . . .
H36A H 0.324849 0.470280 0.069485 0.094 Uiso 1 1 calc R U . . .
H36B H 0.441722 0.395267 0.093785 0.094 Uiso 1 1 calc R U . . .
H36C H 0.398667 0.483443 0.158569 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.1996(15) . ?
O2 C2 1.3508(14) . ?
O2 C3 1.4468(13) . ?
O3 C3 1.4091(14) . ?
O3 C4 1.4525(15) . ?
O4 C17 1.1925(15) . ?
O5 C17 1.3305(15) . ?
O5 C18 1.4512(15) . ?
C1 C2 1.5113(16) . ?
C1 C13 1.5437(15) . ?
C1 C14 1.5602(15) . ?
C1 C17 1.5225(15) . ?
C3 H3 0.9900 . ?
C3 C12 1.5480(15) . ?
C4 H4 0.9900 . ?
C4 C5 1.5149(17) . ?
C4 C15 1.5235(16) . ?
C5 C6 1.3925(18) . ?
C5 C10 1.4008(18) . ?
C6 H6 0.9400 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9400 . ?
C7 C8 1.380(2) . ?
C8 H8 0.9400 . ?
C8 C9 1.387(2) . ?
C9 H9 0.9400 . ?
C9 C10 1.3885(18) . ?
C10 C11 1.5214(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.5237(15) . ?
C12 C13 1.5156(14) . ?
C12 C15 1.5481(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.5469(16) . ?
C15 C16 1.5257(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
O6 C20 1.1933(16) . ?
O7 C20 1.3593(15) . ?
O7 C21 1.4447(14) . ?
O8 C21 1.4046(15) . ?
O8 C22 1.4564(15) . ?
O9 C35 1.1959(18) . ?
O10 C35 1.3246(18) . ?
O10 C36 1.4464(17) . ?
C19 C20 1.5141(17) . ?
C19 C31 1.5483(16) . ?
C19 C32 1.5546(18) . ?
C19 C35 1.5253(17) . ?
C21 H21 0.9900 . ?
C21 C30 1.5475(15) . ?
C22 H22 0.9900 . ?
C22 C23 1.5107(18) . ?
C22 C33 1.5218(17) . ?
C23 C24 1.3910(18) . ?
C23 C28 1.3998(18) . ?
C24 H24 0.9400 . ?
C24 C25 1.382(2) . ?
C25 H25 0.9400 . ?
C25 C26 1.380(2) . ?
C26 H26 0.9400 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9400 . ?
C27 C28 1.3896(19) . ?
C28 C29 1.5242(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.5260(15) . ?
C30 C31 1.5183(16) . ?
C30 C33 1.5455(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C33 1.5427(17) . ?
C33 C34 1.5270(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 C3 121.31(9) . . ?
C3 O3 C4 107.43(8) . . ?
C17 O5 C18 115.75(10) . . ?
C2 C1 C13 106.60(9) . . ?
C2 C1 C14 107.56(9) . . ?
C2 C1 C17 109.48(9) . . ?
C13 C1 C14 105.33(9) . . ?
C17 C1 C13 115.20(9) . . ?
C17 C1 C14 112.24(9) . . ?
O1 C2 O2 118.51(11) . . ?
O1 C2 C1 126.19(11) . . ?
O2 C2 C1 115.30(9) . . ?
O2 C3 H3 108.7 . . ?
O2 C3 C12 115.72(9) . . ?
O3 C3 O2 107.38(9) . . ?
O3 C3 H3 108.7 . . ?
O3 C3 C12 107.34(9) . . ?
C12 C3 H3 108.7 . . ?
O3 C4 H4 111.2 . . ?
O3 C4 C5 109.80(10) . . ?
O3 C4 C15 103.32(9) . . ?
C5 C4 H4 111.2 . . ?
C5 C4 C15 109.96(10) . . ?
C15 C4 H4 111.2 . . ?
C6 C5 C4 121.65(12) . . ?
C6 C5 C10 119.79(12) . . ?
C10 C5 C4 118.56(11) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.48(14) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.86(13) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.01(14) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.94(14) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C11 120.85(11) . . ?
C9 C10 C5 118.90(12) . . ?
C9 C10 C11 120.16(12) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.67(10) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C3 C12 C15 100.63(9) . . ?
C11 C12 C3 109.01(9) . . ?
C11 C12 C15 111.74(9) . . ?
C13 C12 C3 110.21(9) . . ?
C13 C12 C11 119.13(9) . . ?
C13 C12 C15 104.51(9) . . ?
C1 C13 H13A 111.8 . . ?
C1 C13 H13B 111.8 . . ?
C12 C13 C1 100.00(8) . . ?
C12 C13 H13A 111.8 . . ?
C12 C13 H13B 111.8 . . ?
H13A C13 H13B 109.5 . . ?
C1 C14 H14A 110.6 . . ?
C1 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 C1 105.90(9) . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C4 C15 C12 97.69(9) . . ?
C4 C15 C14 115.23(10) . . ?
C4 C15 C16 114.21(10) . . ?
C14 C15 C12 102.78(9) . . ?
C16 C15 C12 116.28(10) . . ?
C16 C15 C14 109.81(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O5 124.52(11) . . ?
O4 C17 C1 124.73(11) . . ?
O5 C17 C1 110.74(10) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 O7 C21 119.94(9) . . ?
C21 O8 C22 107.13(8) . . ?
C35 O10 C36 115.93(13) . . ?
C20 C19 C31 106.62(10) . . ?
C20 C19 C32 109.08(10) . . ?
C20 C19 C35 108.28(10) . . ?
C31 C19 C32 104.61(9) . . ?
C35 C19 C31 115.60(10) . . ?
C35 C19 C32 112.36(10) . . ?
O6 C20 O7 118.69(12) . . ?
O6 C20 C19 126.20(12) . . ?
O7 C20 C19 115.09(10) . . ?
O7 C21 H21 108.5 . . ?
O7 C21 C30 115.54(9) . . ?
O8 C21 O7 107.66(9) . . ?
O8 C21 H21 108.5 . . ?
O8 C21 C30 107.86(9) . . ?
C30 C21 H21 108.5 . . ?
O8 C22 H22 111.7 . . ?
O8 C22 C23 108.16(10) . . ?
O8 C22 C33 102.77(9) . . ?
C23 C22 H22 111.7 . . ?
C23 C22 C33 110.57(10) . . ?
C33 C22 H22 111.7 . . ?
C24 C23 C22 121.01(12) . . ?
C24 C23 C28 119.96(12) . . ?
C28 C23 C22 118.94(11) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.67(14) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.64(13) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.14(14) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.98(15) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C29 121.00(11) . . ?
C27 C28 C23 118.57(12) . . ?
C27 C28 C29 120.42(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.85(10) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 C21 108.15(9) . . ?
C29 C30 C33 111.48(10) . . ?
C31 C30 C21 110.23(9) . . ?
C31 C30 C29 120.20(9) . . ?
C31 C30 C33 104.38(9) . . ?
C33 C30 C21 100.65(9) . . ?
C19 C31 H31A 111.8 . . ?
C19 C31 H31B 111.8 . . ?
C30 C31 C19 99.65(9) . . ?
C30 C31 H31A 111.8 . . ?
C30 C31 H31B 111.8 . . ?
H31A C31 H31B 109.6 . . ?
C19 C32 H32A 110.4 . . ?
C19 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 C19 106.49(9) . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C22 C33 C30 98.37(9) . . ?
C22 C33 C32 113.86(10) . . ?
C22 C33 C34 114.15(11) . . ?
C32 C33 C30 102.60(9) . . ?
C34 C33 C30 115.66(11) . . ?
C34 C33 C32 111.16(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 O10 124.55(13) . . ?
O9 C35 C19 124.15(13) . . ?
O10 C35 C19 111.30(11) . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C3 C12 C11 -146.09(9) . . . . ?
O2 C3 C12 C13 -13.60(13) . . . . ?
O2 C3 C12 C15 96.32(10) . . . . ?
O3 C3 C12 C11 94.06(10) . . . . ?
O3 C3 C12 C13 -133.45(9) . . . . ?
O3 C3 C12 C15 -23.53(11) . . . . ?
O3 C4 C5 C6 -107.23(13) . . . . ?
O3 C4 C5 C10 73.17(13) . . . . ?
O3 C4 C15 C12 -47.42(10) . . . . ?
O3 C4 C15 C14 60.67(12) . . . . ?
O3 C4 C15 C16 -170.82(10) . . . . ?
C1 C14 C15 C4 -118.46(10) . . . . ?
C1 C14 C15 C12 -13.48(11) . . . . ?
C1 C14 C15 C16 110.87(11) . . . . ?
C2 O2 C3 O3 93.77(11) . . . . ?
C2 O2 C3 C12 -26.06(14) . . . . ?
C2 C1 C13 C12 -76.69(10) . . . . ?
C2 C1 C14 C15 98.63(10) . . . . ?
C2 C1 C17 O4 98.49(15) . . . . ?
C2 C1 C17 O5 -81.91(12) . . . . ?
C3 O2 C2 O1 -169.88(10) . . . . ?
C3 O2 C2 C1 10.46(14) . . . . ?
C3 O3 C4 C5 -82.66(11) . . . . ?
C3 O3 C4 C15 34.60(11) . . . . ?
C3 C12 C13 C1 60.61(10) . . . . ?
C3 C12 C15 C4 41.80(10) . . . . ?
C3 C12 C15 C14 -76.34(10) . . . . ?
C3 C12 C15 C16 163.69(10) . . . . ?
C4 O3 C3 O2 -131.35(9) . . . . ?
C4 O3 C3 C12 -6.31(11) . . . . ?
C4 C5 C6 C7 179.74(13) . . . . ?
C4 C5 C10 C9 -178.65(12) . . . . ?
C4 C5 C10 C11 4.80(17) . . . . ?
C5 C4 C15 C12 69.74(11) . . . . ?
C5 C4 C15 C14 177.82(9) . . . . ?
C5 C4 C15 C16 -53.67(13) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C5 C10 C11 C12 -6.34(16) . . . . ?
C6 C5 C10 C9 1.74(19) . . . . ?
C6 C5 C10 C11 -174.81(12) . . . . ?
C6 C7 C8 C9 1.0(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 C5 -1.5(2) . . . . ?
C8 C9 C10 C11 175.10(13) . . . . ?
C9 C10 C11 C12 177.16(11) . . . . ?
C10 C5 C6 C7 -0.7(2) . . . . ?
C10 C11 C12 C3 -67.09(12) . . . . ?
C10 C11 C12 C13 165.30(10) . . . . ?
C10 C11 C12 C15 43.24(12) . . . . ?
C11 C12 C13 C1 -172.35(9) . . . . ?
C11 C12 C15 C4 -73.77(11) . . . . ?
C11 C12 C15 C14 168.09(9) . . . . ?
C11 C12 C15 C16 48.12(13) . . . . ?
C13 C1 C2 O1 -137.36(12) . . . . ?
C13 C1 C2 O2 42.26(12) . . . . ?
C13 C1 C14 C15 -14.78(11) . . . . ?
C13 C1 C17 O4 -141.42(13) . . . . ?
C13 C1 C17 O5 38.18(14) . . . . ?
C13 C12 C15 C4 156.11(9) . . . . ?
C13 C12 C15 C14 37.96(11) . . . . ?
C13 C12 C15 C16 -82.01(12) . . . . ?
C14 C1 C2 O1 110.08(13) . . . . ?
C14 C1 C2 O2 -70.30(12) . . . . ?
C14 C1 C13 C12 37.40(10) . . . . ?
C14 C1 C17 O4 -20.88(17) . . . . ?
C14 C1 C17 O5 158.72(10) . . . . ?
C15 C4 C5 C6 139.73(12) . . . . ?
C15 C4 C5 C10 -39.87(15) . . . . ?
C15 C12 C13 C1 -46.74(10) . . . . ?
C17 C1 C2 O1 -12.14(16) . . . . ?
C17 C1 C2 O2 167.49(9) . . . . ?
C17 C1 C13 C12 161.65(9) . . . . ?
C17 C1 C14 C15 -140.88(10) . . . . ?
C18 O5 C17 O4 2.98(19) . . . . ?
C18 O5 C17 C1 -176.63(11) . . . . ?
O7 C21 C30 C29 143.10(10) . . . . ?
O7 C21 C30 C31 9.87(14) . . . . ?
O7 C21 C30 C33 -99.92(11) . . . . ?
O8 C21 C30 C29 -96.42(11) . . . . ?
O8 C21 C30 C31 130.36(10) . . . . ?
O8 C21 C30 C33 20.57(11) . . . . ?
O8 C22 C23 C24 103.51(13) . . . . ?
O8 C22 C23 C28 -73.05(14) . . . . ?
O8 C22 C33 C30 47.50(11) . . . . ?
O8 C22 C33 C32 -60.32(12) . . . . ?
O8 C22 C33 C34 170.57(10) . . . . ?
C19 C32 C33 C22 117.52(11) . . . . ?
C19 C32 C33 C30 12.34(12) . . . . ?
C19 C32 C33 C34 -111.88(12) . . . . ?
C20 O7 C21 O8 -88.06(12) . . . . ?
C20 O7 C21 C30 32.54(15) . . . . ?
C20 C19 C31 C30 76.76(11) . . . . ?
C20 C19 C32 C33 -97.35(11) . . . . ?
C20 C19 C35 O9 -109.91(16) . . . . ?
C20 C19 C35 O10 70.23(13) . . . . ?
C21 O7 C20 O6 165.24(13) . . . . ?
C21 O7 C20 C19 -15.99(16) . . . . ?
C21 O8 C22 C23 80.56(11) . . . . ?
C21 O8 C22 C33 -36.41(12) . . . . ?
C21 C30 C31 C19 -59.80(11) . . . . ?
C21 C30 C33 C22 -40.25(11) . . . . ?
C21 C30 C33 C32 76.60(10) . . . . ?
C21 C30 C33 C34 -162.22(10) . . . . ?
C22 O8 C21 O7 134.67(9) . . . . ?
C22 O8 C21 C30 9.35(12) . . . . ?
C22 C23 C24 C25 -174.93(12) . . . . ?
C22 C23 C28 C27 173.87(12) . . . . ?
C22 C23 C28 C29 -7.28(18) . . . . ?
C23 C22 C33 C30 -67.74(11) . . . . ?
C23 C22 C33 C32 -175.56(10) . . . . ?
C23 C22 C33 C34 55.33(14) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C23 C28 C29 C30 10.92(16) . . . . ?
C24 C23 C28 C27 -2.72(19) . . . . ?
C24 C23 C28 C29 176.12(12) . . . . ?
C24 C25 C26 C27 -1.3(2) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 C23 1.9(2) . . . . ?
C26 C27 C28 C29 -176.96(14) . . . . ?
C27 C28 C29 C30 -170.26(12) . . . . ?
C28 C23 C24 C25 1.6(2) . . . . ?
C28 C29 C30 C21 63.12(13) . . . . ?
C28 C29 C30 C31 -169.17(10) . . . . ?
C28 C29 C30 C33 -46.63(13) . . . . ?
C29 C30 C31 C19 173.43(10) . . . . ?
C29 C30 C33 C22 74.24(11) . . . . ?
C29 C30 C33 C32 -168.90(9) . . . . ?
C29 C30 C33 C34 -47.72(14) . . . . ?
C31 C19 C20 O6 138.70(15) . . . . ?
C31 C19 C20 O7 -39.97(14) . . . . ?
C31 C19 C32 C33 16.41(12) . . . . ?
C31 C19 C35 O9 130.61(15) . . . . ?
C31 C19 C35 O10 -49.25(15) . . . . ?
C31 C30 C33 C22 -154.54(9) . . . . ?
C31 C30 C33 C32 -37.69(11) . . . . ?
C31 C30 C33 C34 83.49(12) . . . . ?
C32 C19 C20 O6 -108.85(16) . . . . ?
C32 C19 C20 O7 72.47(13) . . . . ?
C32 C19 C31 C30 -38.73(11) . . . . ?
C32 C19 C35 O9 10.64(18) . . . . ?
C32 C19 C35 O10 -169.22(10) . . . . ?
C33 C22 C23 C24 -144.68(12) . . . . ?
C33 C22 C23 C28 38.77(15) . . . . ?
C33 C30 C31 C19 47.52(11) . . . . ?
C35 C19 C20 O6 13.71(19) . . . . ?
C35 C19 C20 O7 -164.96(11) . . . . ?
C35 C19 C31 C30 -162.85(10) . . . . ?
C35 C19 C32 C33 142.57(10) . . . . ?
C36 O10 C35 O9 1.5(2) . . . . ?
C36 O10 C35 C19 -178.63(11) . . . . ?

_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 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_ad628p
_audit_block_doi                 10.5517/ccdc.csd.cc2jp9p7
_database_code_depnum_ccdc_archive 'CCDC 2344179'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Federation Sciences Chimiques Marseille Spectropole Campus St Jerome Marseille
France
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H28 O5)'
_chemical_formula_sum            'C46 H56 O10'
_chemical_formula_weight         768.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c23 h28 o5'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5105(3)
_cell_length_b                   14.1983(4)
_cell_length_c                   14.3748(4)
_cell_angle_alpha                70.403(2)
_cell_angle_beta                 77.993(2)
_cell_angle_gamma                80.425(2)
_cell_volume                     2152.85(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17027
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.6420
_cell_measurement_theta_min      3.2990
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40354
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.914
_diffrn_reflns_theta_min         3.322
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00  37.00   1.00    5.00    --  -40.54 -11.00  68.00  160
  2  ω   -115.00  42.00   1.00    5.00    --  -40.54  11.00-117.00  157
  3  ω     65.00  90.00   1.00    5.00    --   40.54 -11.00  68.00   25
  4  ω     53.00 115.00   1.00    5.00    --   40.54  11.00-117.00   62
  5  ω     79.00 105.00   1.00   20.00    --  105.59  11.00-117.00   26
  6  ω     54.00 178.00   1.00   20.00    --  105.59 -11.00  68.00  124
  7  ω    -30.00  42.00   1.00    5.00    --    2.00  80.00  35.63   72
  8  ω     -7.00  18.00   1.00    5.00    --   34.00 100.00 -49.22   25
  9  ω      0.00  25.00   1.00    5.00    --   38.00  93.00 159.66   25
 10  ω      3.00  78.00   1.00    5.00    --   40.54 -99.00-120.00   75
 11  ω      3.00  79.00   1.00    5.00    --   40.54 -99.00  60.00   76
 12  ω      8.00  35.00   1.00    5.00    --   42.00  82.00  45.89   27
 13  ω     16.00  41.00   1.00    5.00    --   50.00  81.00 -67.70   25
 14  ω     16.00  44.00   1.00    5.00    --   50.00  81.00-147.96   28
 15  ω     16.00  41.00   1.00    5.00    --   50.00  82.00 -31.44   25
 16  ω     16.00  41.00   1.00    5.00    --   50.00  81.00  80.05   25
 17  ω     16.00  43.00   1.00    5.00    --   50.00  82.00 158.63   27
 18  ω     17.00  42.00   1.00    5.00    --   50.00  80.00 141.87   25
 19  ω     25.00  53.00   1.00    5.00    --   58.00  77.00  30.07   28
 20  ω     31.00  58.00   1.00    5.00    --   62.00  77.00 123.07   27
 21  ω     31.00  58.00   1.00    5.00    --   62.00  75.00-171.93   27
 22  ω     31.00  56.00   1.00    5.00    --   62.00  76.00 -18.74   25
 23  ω     30.00  57.00   1.00    5.00    --   62.00  76.00 -66.40   27
 24  ω    103.00 130.00   1.00    5.00    --   62.00  77.00 123.07   27
 25  ω     33.00  60.00   1.00    5.00    --   62.00  76.00-140.50   27
 26  ω     38.00  64.00   1.00    5.00    --   70.00  76.00  85.81   26
 27  ω     39.00  67.00   1.00    5.00    --   70.00  76.00-176.61   28
 28  ω     88.00 115.00   1.00    5.00    --   70.00  77.00   5.88   27
 29  ω     38.00  64.00   1.00    5.00    --   70.00  75.00  56.57   26
 30  ω     38.00  65.00   1.00    5.00    --   70.00  77.00   5.88   27
 31  ω     40.00  67.00   1.00    5.00    --   70.00  77.00 -99.74   27
 32  ω     51.00  78.00   1.00   20.00    --   74.00  67.00  11.08   27
 33  ω     42.00  68.00   1.00   20.00    --   74.00  73.00-124.97   26
 34  ω     42.00  70.00   1.00   20.00    --   74.00  74.00 144.71   28
 35  ω     46.00  72.00   1.00   20.00    --   78.00  74.00-177.23   26
 36  ω     48.00  75.00   1.00   20.00    --   78.00  65.00  86.36   27
 37  ω     47.00  74.00   1.00   20.00    --   78.00  75.00  93.15   27
 38  ω     50.00  75.00   1.00   20.00    --   82.00  77.00 118.05   25
 39  ω     56.00  81.00   1.00   20.00    --   86.00  69.00-142.05   25
 40  ω     56.00  82.00   1.00   20.00    --   86.00  67.00  26.99   26
 41  ω     54.00  80.00   1.00   20.00    --   86.00  76.00-113.73   26
 42  ω     53.00  79.00   1.00   20.00    --   86.00  77.00 -43.29   26
 43  ω    137.00 162.00   1.00   20.00    --   86.00  77.00 -77.67   25
 44  ω     53.00  81.00   1.00   20.00    --   86.00  77.00 -77.67   28
 45  ω     58.00  86.00   1.00   20.00    --   90.00  74.00-171.98   28
 46  ω     65.00  92.00   1.00   20.00    --   94.00  59.00  83.71   27
 47  ω     62.00  89.00   1.00   20.00    --   94.00  73.00-134.00   27
 48  ω    117.00 167.00   1.00   20.00    --   94.00  59.00  83.71   50
 49  ω     65.00  99.00   1.00   20.00    --   94.00  65.00 143.11   34
 50  ω     62.00  90.00   1.00   20.00    --   94.00  77.00-105.18   28
 51  ω     68.00  95.00   1.00   20.00    --   98.00  76.00 -59.10   27
 52  ω     72.00 131.00   1.00   20.00    --  102.00  71.00 -40.59   59
 53  ω     72.00 171.00   1.00   20.00    --  102.00  66.00  97.40   99
 54  ω     74.00 112.00   1.00   20.00    --  105.59  77.00  30.00   38
 55  ω     24.00 107.00   1.00   20.00    --  105.59 -94.00 -60.00   83
 56  ω     73.00 106.00   1.00   20.00    --  105.59  77.00   0.00   33
 57  ω     34.00 130.00   1.00   20.00    --  105.59 -45.00 -60.00   96
 58  ω     76.00 161.00   1.00   20.00    --  105.59  61.00 120.00   85
 59  ω     84.00 111.00   1.00   20.00    --  105.59-125.00 -90.00   27
 60  ω     45.00  72.00   1.00   20.00    --  105.59-125.00 -90.00   27
 61  ω     34.00 116.00   1.00   20.00    --  105.59 -61.00 150.00   82
 62  ω    147.00 174.00   1.00   20.00    --  105.59  77.00 -30.00   27
 63  ω     73.00 142.00   1.00   20.00    --  105.59  77.00 -30.00   69
 64  ω     74.00 148.00   1.00   20.00    --  105.59  77.00-180.00   74
 65  ω    148.00 175.00   1.00   20.00    --  105.59  68.00  31.47   27
 66  ω     74.00 178.00   1.00   20.00    --  105.59  77.00 -90.00  104
 67  ω     75.00 108.00   1.00   20.00    --  105.59  68.00  31.47   33
 68  ω     65.00 118.00   1.00   20.00    --  105.59-125.00  90.00   53
 69  ω     76.00 110.00   1.00   20.00    --  105.59  61.00  90.00   34
 70  ω     45.00 108.00   1.00   20.00    --  105.59 -94.00 120.00   63
 71  ω     76.00 154.00   1.00   20.00    --  106.00  66.00 146.97   78
 72  ω     78.00 178.00   1.00   20.00    --  106.00  74.00-136.74  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1081730000
_diffrn_orient_matrix_UB_12      -0.0574646000
_diffrn_orient_matrix_UB_13      0.0147234000
_diffrn_orient_matrix_UB_21      0.0849188000
_diffrn_orient_matrix_UB_22      -0.0945992000
_diffrn_orient_matrix_UB_23      -0.0060586000
_diffrn_orient_matrix_UB_31      -0.0043173000
_diffrn_orient_matrix_UB_32      -0.0340777000
_diffrn_orient_matrix_UB_33      0.1142153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6277
_reflns_number_total             8384
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_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         0.323
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.038
_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)+(0.0829P)²+0.6034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1661
_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
2. Rigid body (RIGU) restrains
 C44, C46, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C10(H10), C17(H17), C21(H21), C25(H25), C26(H26), C33(H33),
 C40(H40), C44(H44)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C35(H35A,H35B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C28(H28), C29(H29), C30(H30), C31(H31)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.65169(12) 0.07165(11) 0.17613(11) 0.0619(4) Uani 1 1 d . . . . .
O2 O 0.9631(2) -0.10734(13) 0.24049(17) 0.1011(7) Uani 1 1 d . . . . .
O3 O 1.01933(14) -0.04967(10) 0.34817(11) 0.0608(4) Uani 1 1 d . . . . .
O4 O 1.08591(13) 0.19276(11) 0.21665(13) 0.0684(4) Uani 1 1 d . . . . .
O5 O 1.18575(11) 0.06448(10) 0.16609(12) 0.0586(4) Uani 1 1 d . . . . .
C1 C 0.84244(16) 0.11124(16) 0.08081(14) 0.0509(4) Uani 1 1 d . . . . .
C2 C 0.74704(18) 0.04182(17) 0.11009(17) 0.0602(5) Uani 1 1 d . . . . .
H2 H 0.770720 -0.030135 0.120990 0.072 Uiso 1 1 calc R U . . .
C3 C 0.76837(18) 0.11464(18) 0.00337(17) 0.0621(5) Uani 1 1 d . . . . .
H3 H 0.807132 0.086346 -0.050286 0.074 Uiso 1 1 calc R U . . .
C4 C 0.67403(18) 0.19909(18) -0.01982(16) 0.0618(5) Uani 1 1 d . . . . .
C5 C 0.6365(2) 0.2420(2) -0.11213(19) 0.0785(7) Uani 1 1 d . . . . .
H5 H 0.673425 0.219143 -0.165715 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5447(2) 0.3184(3) -0.1243(2) 0.0917(9) Uani 1 1 d . . . . .
H6 H 0.519328 0.346447 -0.186030 0.110 Uiso 1 1 calc R U . . .
C7 C 0.4902(2) 0.3536(2) -0.0462(2) 0.0886(8) Uani 1 1 d . . . . .
H7 H 0.429232 0.406153 -0.055699 0.106 Uiso 1 1 calc R U . . .
C8 C 0.52558(19) 0.31147(19) 0.04656(19) 0.0711(6) Uani 1 1 d . . . . .
H8 H 0.488092 0.335145 0.099493 0.085 Uiso 1 1 calc R U . . .
C9 C 0.61702(17) 0.23382(17) 0.06033(16) 0.0579(5) Uani 1 1 d . . . . .
C10 C 0.66178(16) 0.17758(16) 0.15721(15) 0.0540(5) Uani 1 1 d . . . . .
H10 H 0.618460 0.201808 0.212509 0.065 Uiso 1 1 calc R U . . .
C11 C 0.79770(15) 0.18133(14) 0.14249(13) 0.0460(4) Uani 1 1 d . . . . .
C12 C 0.85769(16) 0.12556(14) 0.23464(14) 0.0477(4) Uani 1 1 d . . . . .
H12A H 0.806938 0.077670 0.283779 0.057 Uiso 1 1 calc R U . . .
H12B H 0.872935 0.172681 0.265269 0.057 Uiso 1 1 calc R U . . .
C13 C 0.97761(15) 0.07005(13) 0.19639(13) 0.0447(4) Uani 1 1 d . . . . .
C14 C 0.97127(16) 0.07726(17) 0.08714(15) 0.0547(5) Uani 1 1 d . . . . .
H14A H 1.022085 0.125780 0.039057 0.066 Uiso 1 1 calc R U . . .
H14B H 0.994186 0.012492 0.076051 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8334(2) 0.28873(16) 0.09344(18) 0.0645(5) Uani 1 1 d . . . . .
H15A H 0.918821 0.286866 0.081770 0.097 Uiso 1 1 calc R U . . .
H15B H 0.799325 0.328292 0.136985 0.097 Uiso 1 1 calc R U . . .
H15C H 0.804322 0.318179 0.030888 0.097 Uiso 1 1 calc R U . . .
C16 C 0.98703(17) -0.03938(15) 0.26229(16) 0.0544(5) Uani 1 1 d . . . . .
C17 C 1.0333(2) -0.15181(16) 0.41903(19) 0.0717(6) Uani 1 1 d . . . . .
H17 H 0.968103 -0.188208 0.418915 0.086 Uiso 1 1 calc R U . . .
C18 C 1.1492(3) -0.2057(3) 0.3858(3) 0.1145(11) Uani 1 1 d . . . . .
H18A H 1.158630 -0.272145 0.432312 0.172 Uiso 1 1 calc R U . . .
H18B H 1.213786 -0.169476 0.383156 0.172 Uiso 1 1 calc R U . . .
H18C H 1.149594 -0.210164 0.320534 0.172 Uiso 1 1 calc R U . . .
C19 C 1.0204(5) -0.1398(2) 0.5193(2) 0.1373(17) Uani 1 1 d . . . . .
H19A H 1.084849 -0.105613 0.520950 0.206 Uiso 1 1 calc R U . . .
H19B H 1.022288 -0.204816 0.569093 0.206 Uiso 1 1 calc R U . . .
H19C H 0.945737 -0.101227 0.532734 0.206 Uiso 1 1 calc R U . . .
C20 C 1.08697(16) 0.11752(14) 0.19662(14) 0.0474(4) Uani 1 1 d . . . . .
C21 C 1.30147(17) 0.09934(18) 0.15881(19) 0.0654(6) Uani 1 1 d . . . . .
H21 H 1.294648 0.172782 0.130591 0.079 Uiso 1 1 calc R U . . .
C22 C 1.3867(2) 0.0555(3) 0.0869(3) 0.1006(10) Uani 1 1 d . . . . .
H22A H 1.396971 -0.016347 0.115226 0.151 Uiso 1 1 calc R U . . .
H22B H 1.462382 0.081492 0.073653 0.151 Uiso 1 1 calc R U . . .
H22C H 1.355694 0.073138 0.025530 0.151 Uiso 1 1 calc R U . . .
C23 C 1.3336(2) 0.0702(3) 0.2610(2) 0.1004(10) Uani 1 1 d . . . . .
H23A H 1.272688 0.099604 0.302752 0.151 Uiso 1 1 calc R U . . .
H23B H 1.408585 0.093937 0.256414 0.151 Uiso 1 1 calc R U . . .
H23C H 1.340095 -0.001674 0.289472 0.151 Uiso 1 1 calc R U . . .
O6 O -0.03583(13) 0.40382(11) 0.34326(12) 0.0655(4) Uani 1 1 d . . . . .
O7 O 0.47582(15) 0.36168(19) 0.25832(15) 0.0982(7) Uani 1 1 d . . . . .
O8 O 0.47763(12) 0.43299(13) 0.37323(12) 0.0699(4) Uani 1 1 d . . . . .
O9 O 0.19420(18) 0.33295(17) 0.53661(14) 0.1028(7) Uani 1 1 d . . . . .
O10 O 0.35290(17) 0.24313(15) 0.48501(14) 0.0980(7) Uani 1 1 d . . . . .
C24 C 0.12108(17) 0.50456(14) 0.31872(16) 0.0527(5) Uani 1 1 d . . . . .
C25 C 0.00341(19) 0.46941(17) 0.38114(17) 0.0621(5) Uani 1 1 d . . . . .
H25 H -0.008212 0.455452 0.453815 0.074 Uiso 1 1 calc R U . . .
C26 C 0.00873(18) 0.57821(16) 0.31320(17) 0.0586(5) Uani 1 1 d . . . . .
H26 H 0.001715 0.630245 0.345393 0.070 Uiso 1 1 calc R U . . .
C27 C -0.04881(17) 0.60325(15) 0.22429(17) 0.0569(5) Uani 1 1 d . . . . .
C28 C -0.1107(2) 0.69562(17) 0.1821(2) 0.0714(6) Uani 1 1 d . . . . .
H28 H -0.114428 0.748152 0.207951 0.086 Uiso 1 1 calc R U . . .
C29 C -0.1663(2) 0.70916(19) 0.1022(2) 0.0803(7) Uani 1 1 d . . . . .
H29 H -0.208625 0.770779 0.074708 0.096 Uiso 1 1 calc R U . . .
C30 C -0.1602(2) 0.6327(2) 0.0622(2) 0.0804(7) Uani 1 1 d . . . . .
H30 H -0.197305 0.643105 0.007418 0.097 Uiso 1 1 calc R U . . .
C31 C -0.09900(19) 0.54016(18) 0.10339(18) 0.0649(6) Uani 1 1 d . . . . .
H31 H -0.096024 0.488103 0.077037 0.078 Uiso 1 1 calc R U . . .
C32 C -0.04260(17) 0.52545(15) 0.18334(16) 0.0547(5) Uani 1 1 d . . . . .
C33 C 0.02252(17) 0.42858(15) 0.23900(16) 0.0550(5) Uani 1 1 d . . . . .
H33 H 0.023875 0.374542 0.210526 0.066 Uiso 1 1 calc R U . . .
C34 C 0.14845(17) 0.44633(14) 0.24544(15) 0.0509(4) Uani 1 1 d . . . . .
C35 C 0.22421(17) 0.35401(14) 0.30251(16) 0.0545(5) Uani 1 1 d . . . . .
H35A H 0.280917 0.325801 0.256181 0.065 Uiso 1 1 calc R U . . .
H35B H 0.173799 0.302821 0.346071 0.065 Uiso 1 1 calc R U . . .
C36 C 0.29108(16) 0.39171(15) 0.36532(15) 0.0509(4) Uani 1 1 d . . . . .
C37 C 0.23077(17) 0.49944(15) 0.36085(16) 0.0528(5) Uani 1 1 d . . . . .
H37A H 0.210957 0.507379 0.426956 0.063 Uiso 1 1 calc R U . . .
H37B H 0.281722 0.550281 0.317438 0.063 Uiso 1 1 calc R U . . .
C38 C 0.2182(2) 0.50119(18) 0.14239(17) 0.0658(6) Uani 1 1 d . . . . .
H38A H 0.217912 0.466000 0.095897 0.099 Uiso 1 1 calc R U . . .
H38B H 0.299036 0.503107 0.148857 0.099 Uiso 1 1 calc R U . . .
H38C H 0.180963 0.568563 0.118341 0.099 Uiso 1 1 calc R U . . .
C39 C 0.42463(18) 0.39213(17) 0.32528(16) 0.0587(5) Uani 1 1 d . . . . .
C40 C 0.60795(19) 0.4357(2) 0.3455(2) 0.0813(7) Uani 1 1 d . . . . .
H40 H 0.629120 0.451956 0.272609 0.098 Uiso 1 1 calc R U . . .
C41 C 0.6676(3) 0.3352(3) 0.3924(4) 0.1515(19) Uani 1 1 d . . . . .
H41A H 0.652012 0.320157 0.463808 0.227 Uiso 1 1 calc R U . . .
H41B H 0.752128 0.334398 0.369260 0.227 Uiso 1 1 calc R U . . .
H41C H 0.637391 0.285628 0.374470 0.227 Uiso 1 1 calc R U . . .
C42 C 0.6362(3) 0.5189(4) 0.3749(4) 0.1379(16) Uani 1 1 d . . . . .
H42A H 0.582271 0.577752 0.351589 0.207 Uiso 1 1 calc R U . . .
H42B H 0.716753 0.533334 0.345715 0.207 Uiso 1 1 calc R U . . .
H42C H 0.627816 0.499525 0.446512 0.207 Uiso 1 1 calc R U . . .
C43 C 0.27347(18) 0.32157(18) 0.47249(17) 0.0631(5) Uani 1 1 d . . . . .
C44 C 0.3438(3) 0.1638(2) 0.5823(2) 0.1071(10) Uani 1 1 d . . . . .
H44 H 0.260250 0.162833 0.615294 0.129 Uiso 1 1 calc R U . . .
C45 C 0.4164(5) 0.1852(4) 0.6445(4) 0.179(2) Uani 1 1 d . . . . .
H45A H 0.386570 0.248956 0.654402 0.269 Uiso 1 1 calc R U . . .
H45B H 0.497970 0.187072 0.611427 0.269 Uiso 1 1 calc R U . . .
H45C H 0.412092 0.133426 0.708109 0.269 Uiso 1 1 calc R U . . .
C46 C 0.3855(6) 0.0695(3) 0.5605(4) 0.189(2) Uani 1 1 d . . . . .
H46A H 0.336313 0.060542 0.518386 0.283 Uiso 1 1 calc R U . . .
H46B H 0.380760 0.014728 0.621947 0.283 Uiso 1 1 calc R U . . .
H46C H 0.466764 0.071269 0.526879 0.283 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.402(3) . ?
O1 C10 1.456(2) . ?
O2 C16 1.197(2) . ?
O3 C16 1.317(2) . ?
O3 C17 1.472(2) . ?
O4 C20 1.194(2) . ?
O5 C20 1.335(2) . ?
O5 C21 1.469(2) . ?
C1 C2 1.498(3) . ?
C1 C3 1.521(3) . ?
C1 C11 1.508(3) . ?
C1 C14 1.493(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.532(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.476(3) . ?
C4 C5 1.388(3) . ?
C4 C9 1.400(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 C10 1.503(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.542(2) . ?
C11 C12 1.534(3) . ?
C11 C15 1.535(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.563(2) . ?
C13 C14 1.555(3) . ?
C13 C16 1.524(3) . ?
C13 C20 1.525(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.495(4) . ?
C17 C19 1.481(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.492(4) . ?
C21 C23 1.494(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O6 C25 1.396(3) . ?
O6 C33 1.458(3) . ?
O7 C39 1.191(3) . ?
O8 C39 1.321(3) . ?
O8 C40 1.473(3) . ?
O9 C43 1.187(3) . ?
O10 C43 1.305(3) . ?
O10 C44 1.469(3) . ?
C24 C25 1.519(3) . ?
C24 C26 1.520(3) . ?
C24 C34 1.501(3) . ?
C24 C37 1.491(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.529(3) . ?
C26 H26 0.9800 . ?
C26 C27 1.472(3) . ?
C27 C28 1.390(3) . ?
C27 C32 1.402(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(3) . ?
C32 C33 1.504(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.538(3) . ?
C34 C35 1.532(3) . ?
C34 C38 1.544(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.564(3) . ?
C36 C37 1.557(3) . ?
C36 C39 1.525(3) . ?
C36 C43 1.521(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.478(5) . ?
C40 C42 1.484(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.473(6) . ?
C44 C46 1.457(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C10 104.47(15) . . ?
C16 O3 C17 117.83(16) . . ?
C20 O5 C21 118.05(15) . . ?
C2 C1 C3 60.98(14) . . ?
C2 C1 C11 103.83(16) . . ?
C11 C1 C3 116.98(16) . . ?
C14 C1 C2 124.25(19) . . ?
C14 C1 C3 130.90(17) . . ?
C14 C1 C11 108.80(15) . . ?
O1 C2 C1 110.13(17) . . ?
O1 C2 H2 118.8 . . ?
O1 C2 C3 116.22(18) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 60.26(14) . . ?
C3 C2 H2 118.8 . . ?
C1 C3 C2 58.77(13) . . ?
C1 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C4 C3 C1 117.42(18) . . ?
C4 C3 C2 114.68(18) . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 125.0(2) . . ?
C5 C4 C9 119.4(2) . . ?
C9 C4 C3 115.62(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C10 114.04(18) . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 C10 126.0(2) . . ?
O1 C10 C9 106.65(16) . . ?
O1 C10 H10 112.3 . . ?
O1 C10 C11 103.04(15) . . ?
C9 C10 H10 112.3 . . ?
C9 C10 C11 109.61(16) . . ?
C11 C10 H10 112.3 . . ?
C1 C11 C10 100.64(15) . . ?
C1 C11 C12 100.09(15) . . ?
C1 C11 C15 115.25(17) . . ?
C12 C11 C10 116.04(15) . . ?
C12 C11 C15 111.41(16) . . ?
C15 C11 C10 112.48(16) . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
C11 C12 C13 106.32(14) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C14 C13 C12 105.97(14) . . ?
C16 C13 C12 109.07(15) . . ?
C16 C13 C14 110.57(16) . . ?
C16 C13 C20 109.10(14) . . ?
C20 C13 C12 112.87(14) . . ?
C20 C13 C14 109.23(15) . . ?
C1 C14 C13 102.39(14) . . ?
C1 C14 H14A 111.3 . . ?
C1 C14 H14B 111.3 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O3 123.9(2) . . ?
O2 C16 C13 124.07(19) . . ?
O3 C16 C13 111.91(15) . . ?
O3 C17 H17 108.6 . . ?
O3 C17 C18 109.5(2) . . ?
O3 C17 C19 106.3(2) . . ?
C18 C17 H17 108.6 . . ?
C19 C17 H17 108.6 . . ?
C19 C17 C18 115.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 O5 124.47(17) . . ?
O4 C20 C13 126.00(17) . . ?
O5 C20 C13 109.46(15) . . ?
O5 C21 H21 108.8 . . ?
O5 C21 C22 105.69(18) . . ?
O5 C21 C23 109.4(2) . . ?
C22 C21 H21 108.8 . . ?
C22 C21 C23 115.1(2) . . ?
C23 C21 H21 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 O6 C33 104.90(15) . . ?
C39 O8 C40 117.79(18) . . ?
C43 O10 C44 119.0(2) . . ?
C25 C24 C26 60.43(14) . . ?
C34 C24 C25 103.08(16) . . ?
C34 C24 C26 116.71(17) . . ?
C37 C24 C25 124.31(19) . . ?
C37 C24 C26 131.14(17) . . ?
C37 C24 C34 109.22(16) . . ?
O6 C25 C24 109.70(17) . . ?
O6 C25 H25 118.9 . . ?
O6 C25 C26 116.48(19) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 59.80(13) . . ?
C26 C25 H25 118.9 . . ?
C24 C26 C25 59.76(13) . . ?
C24 C26 H26 117.5 . . ?
C25 C26 H26 117.5 . . ?
C27 C26 C24 117.55(17) . . ?
C27 C26 C25 114.39(18) . . ?
C27 C26 H26 117.5 . . ?
C28 C27 C26 124.71(19) . . ?
C28 C27 C32 119.3(2) . . ?
C32 C27 C26 115.98(18) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C33 113.57(18) . . ?
C31 C32 C27 120.16(19) . . ?
C31 C32 C33 126.16(18) . . ?
O6 C33 C32 106.56(16) . . ?
O6 C33 H33 112.4 . . ?
O6 C33 C34 102.39(16) . . ?
C32 C33 H33 112.4 . . ?
C32 C33 C34 110.08(16) . . ?
C34 C33 H33 112.4 . . ?
C24 C34 C33 101.54(15) . . ?
C24 C34 C35 100.12(16) . . ?
C24 C34 C38 114.53(17) . . ?
C33 C34 C38 112.57(17) . . ?
C35 C34 C33 115.72(16) . . ?
C35 C34 C38 111.43(17) . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
C34 C35 C36 106.13(15) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C37 C36 C35 106.01(14) . . ?
C39 C36 C35 112.15(16) . . ?
C39 C36 C37 111.31(17) . . ?
C43 C36 C35 108.12(17) . . ?
C43 C36 C37 110.41(16) . . ?
C43 C36 C39 108.77(16) . . ?
C24 C37 C36 102.16(15) . . ?
C24 C37 H37A 111.3 . . ?
C24 C37 H37B 111.3 . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 O8 123.4(2) . . ?
O7 C39 C36 125.3(2) . . ?
O8 C39 C36 111.25(17) . . ?
O8 C40 H40 108.6 . . ?
O8 C40 C41 109.0(2) . . ?
O8 C40 C42 106.3(2) . . ?
C41 C40 H40 108.6 . . ?
C41 C40 C42 115.7(3) . . ?
C42 C40 H40 108.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C43 O10 123.2(2) . . ?
O9 C43 C36 124.9(2) . . ?
O10 C43 C36 111.78(18) . . ?
O10 C44 H44 109.7 . . ?
O10 C44 C45 108.5(3) . . ?
C45 C44 H44 109.7 . . ?
C46 C44 O10 106.0(3) . . ?
C46 C44 H44 109.7 . . ?
C46 C44 C45 113.2(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C1 99.23(19) . . . . ?
O1 C2 C3 C4 -9.1(3) . . . . ?
O1 C10 C11 C1 41.07(18) . . . . ?
O1 C10 C11 C12 -65.8(2) . . . . ?
O1 C10 C11 C15 164.26(16) . . . . ?
C1 C2 C3 C4 -108.3(2) . . . . ?
C1 C3 C4 C5 148.8(2) . . . . ?
C1 C3 C4 C9 -33.8(3) . . . . ?
C1 C11 C12 C13 31.05(18) . . . . ?
C2 O1 C10 C9 75.83(18) . . . . ?
C2 O1 C10 C11 -39.56(18) . . . . ?
C2 C1 C3 C4 103.6(2) . . . . ?
C2 C1 C11 C10 -26.95(19) . . . . ?
C2 C1 C11 C12 92.20(17) . . . . ?
C2 C1 C11 C15 -148.20(17) . . . . ?
C2 C1 C14 C13 -87.4(2) . . . . ?
C2 C3 C4 C5 -145.1(2) . . . . ?
C2 C3 C4 C9 32.3(3) . . . . ?
C3 C1 C2 O1 -109.43(19) . . . . ?
C3 C1 C11 C10 37.2(2) . . . . ?
C3 C1 C11 C12 156.39(18) . . . . ?
C3 C1 C11 C15 -84.0(2) . . . . ?
C3 C1 C14 C13 -166.7(2) . . . . ?
C3 C4 C5 C6 177.8(2) . . . . ?
C3 C4 C9 C8 -178.7(2) . . . . ?
C3 C4 C9 C10 -0.6(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C4 C9 C10 O1 -54.5(2) . . . . ?
C4 C9 C10 C11 56.4(2) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
C5 C4 C9 C10 177.0(2) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C4 0.7(4) . . . . ?
C7 C8 C9 C10 -177.2(2) . . . . ?
C8 C9 C10 O1 123.5(2) . . . . ?
C8 C9 C10 C11 -125.6(2) . . . . ?
C9 C4 C5 C6 0.5(4) . . . . ?
C9 C10 C11 C1 -72.18(19) . . . . ?
C9 C10 C11 C12 -179.05(16) . . . . ?
C9 C10 C11 C15 51.0(2) . . . . ?
C10 O1 C2 C1 22.6(2) . . . . ?
C10 O1 C2 C3 -43.3(2) . . . . ?
C10 C11 C12 C13 138.25(16) . . . . ?
C11 C1 C2 O1 4.0(2) . . . . ?
C11 C1 C2 C3 113.44(17) . . . . ?
C11 C1 C3 C2 -91.39(19) . . . . ?
C11 C1 C3 C4 12.2(3) . . . . ?
C11 C1 C14 C13 35.1(2) . . . . ?
C11 C12 C13 C14 -11.42(19) . . . . ?
C11 C12 C13 C16 -130.48(16) . . . . ?
C11 C12 C13 C20 108.08(17) . . . . ?
C12 C13 C14 C1 -13.4(2) . . . . ?
C12 C13 C16 O2 98.9(3) . . . . ?
C12 C13 C16 O3 -78.13(19) . . . . ?
C12 C13 C20 O4 -4.8(3) . . . . ?
C12 C13 C20 O5 178.11(15) . . . . ?
C14 C1 C2 O1 128.70(19) . . . . ?
C14 C1 C2 C3 -121.9(2) . . . . ?
C14 C1 C3 C2 111.8(3) . . . . ?
C14 C1 C3 C4 -144.6(2) . . . . ?
C14 C1 C11 C10 -161.07(17) . . . . ?
C14 C1 C11 C12 -41.9(2) . . . . ?
C14 C1 C11 C15 77.7(2) . . . . ?
C14 C13 C16 O2 -17.2(3) . . . . ?
C14 C13 C16 O3 165.72(16) . . . . ?
C14 C13 C20 O4 112.8(2) . . . . ?
C14 C13 C20 O5 -64.28(19) . . . . ?
C15 C11 C12 C13 -91.31(18) . . . . ?
C16 O3 C17 C18 77.5(3) . . . . ?
C16 O3 C17 C19 -157.5(3) . . . . ?
C16 C13 C14 C1 104.66(18) . . . . ?
C16 C13 C20 O4 -126.3(2) . . . . ?
C16 C13 C20 O5 56.7(2) . . . . ?
C17 O3 C16 O2 3.6(3) . . . . ?
C17 O3 C16 C13 -179.34(17) . . . . ?
C20 O5 C21 C22 -157.5(2) . . . . ?
C20 O5 C21 C23 78.0(3) . . . . ?
C20 C13 C14 C1 -135.27(16) . . . . ?
C20 C13 C16 O2 -137.3(2) . . . . ?
C20 C13 C16 O3 45.6(2) . . . . ?
C21 O5 C20 O4 1.5(3) . . . . ?
C21 O5 C20 C13 178.65(17) . . . . ?
O6 C25 C26 C24 -98.39(19) . . . . ?
O6 C25 C26 C27 10.5(3) . . . . ?
O6 C33 C34 C24 -41.62(18) . . . . ?
O6 C33 C34 C35 65.7(2) . . . . ?
O6 C33 C34 C38 -164.57(16) . . . . ?
C24 C25 C26 C27 108.88(19) . . . . ?
C24 C26 C27 C28 -148.1(2) . . . . ?
C24 C26 C27 C32 34.3(3) . . . . ?
C24 C34 C35 C36 -31.47(19) . . . . ?
C25 O6 C33 C32 -75.45(18) . . . . ?
C25 O6 C33 C34 40.15(19) . . . . ?
C25 C24 C26 C27 -103.6(2) . . . . ?
C25 C24 C34 C33 27.17(19) . . . . ?
C25 C24 C34 C35 -91.94(17) . . . . ?
C25 C24 C34 C38 148.76(18) . . . . ?
C25 C24 C37 C36 87.3(2) . . . . ?
C25 C26 C27 C28 144.7(2) . . . . ?
C25 C26 C27 C32 -32.9(3) . . . . ?
C26 C24 C25 O6 109.9(2) . . . . ?
C26 C24 C34 C33 -36.1(2) . . . . ?
C26 C24 C34 C35 -155.19(18) . . . . ?
C26 C24 C34 C38 85.5(2) . . . . ?
C26 C24 C37 C36 166.0(2) . . . . ?
C26 C27 C28 C29 -176.6(2) . . . . ?
C26 C27 C32 C31 176.7(2) . . . . ?
C26 C27 C32 C33 0.2(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C27 C32 C33 O6 54.7(2) . . . . ?
C27 C32 C33 C34 -55.6(2) . . . . ?
C28 C27 C32 C31 -1.1(3) . . . . ?
C28 C27 C32 C33 -177.5(2) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C30 C31 C32 C27 1.2(3) . . . . ?
C30 C31 C32 C33 177.1(2) . . . . ?
C31 C32 C33 O6 -121.4(2) . . . . ?
C31 C32 C33 C34 128.3(2) . . . . ?
C32 C27 C28 C29 1.0(4) . . . . ?
C32 C33 C34 C24 71.4(2) . . . . ?
C32 C33 C34 C35 178.70(17) . . . . ?
C32 C33 C34 C38 -51.5(2) . . . . ?
C33 O6 C25 C24 -23.2(2) . . . . ?
C33 O6 C25 C26 42.1(2) . . . . ?
C33 C34 C35 C36 -139.62(17) . . . . ?
C34 C24 C25 O6 -3.6(2) . . . . ?
C34 C24 C25 C26 -113.50(18) . . . . ?
C34 C24 C26 C25 90.3(2) . . . . ?
C34 C24 C26 C27 -13.3(3) . . . . ?
C34 C24 C37 C36 -34.5(2) . . . . ?
C34 C35 C36 C37 12.2(2) . . . . ?
C34 C35 C36 C39 -109.50(19) . . . . ?
C34 C35 C36 C43 130.58(17) . . . . ?
C35 C36 C37 C24 12.5(2) . . . . ?
C35 C36 C39 O7 -4.6(3) . . . . ?
C35 C36 C39 O8 174.07(17) . . . . ?
C35 C36 C43 O9 -90.6(3) . . . . ?
C35 C36 C43 O10 85.8(2) . . . . ?
C37 C24 C25 O6 -128.2(2) . . . . ?
C37 C24 C25 C26 121.9(2) . . . . ?
C37 C24 C26 C25 -111.4(3) . . . . ?
C37 C24 C26 C27 145.0(2) . . . . ?
C37 C24 C34 C33 161.10(17) . . . . ?
C37 C24 C34 C35 42.0(2) . . . . ?
C37 C24 C34 C38 -77.3(2) . . . . ?
C37 C36 C39 O7 -123.2(3) . . . . ?
C37 C36 C39 O8 55.5(2) . . . . ?
C37 C36 C43 O9 24.9(3) . . . . ?
C37 C36 C43 O10 -158.6(2) . . . . ?
C38 C34 C35 C36 90.08(19) . . . . ?
C39 O8 C40 C41 -78.2(3) . . . . ?
C39 O8 C40 C42 156.5(3) . . . . ?
C39 C36 C37 C24 134.73(18) . . . . ?
C39 C36 C43 O9 147.3(3) . . . . ?
C39 C36 C43 O10 -36.2(3) . . . . ?
C40 O8 C39 O7 -3.4(4) . . . . ?
C40 O8 C39 C36 177.89(19) . . . . ?
C43 O10 C44 C45 -92.4(4) . . . . ?
C43 O10 C44 C46 145.7(4) . . . . ?
C43 C36 C37 C24 -104.36(19) . . . . ?
C43 C36 C39 O7 114.9(3) . . . . ?
C43 C36 C39 O8 -66.4(2) . . . . ?
C44 O10 C43 O9 1.0(4) . . . . ?
C44 O10 C43 C36 -175.5(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.598
