# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_028463_tushar_b
_database_code_depnum_ccdc_archive 'CCDC 2073655'
loop_
_audit_author_name
_audit_author_address
'Haiying Wang'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H44 O10, C5 H10 O3'
_chemical_formula_sum            'C48 H54 O13'
_chemical_formula_weight         838.91
_chemical_absolute_configuration ad
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.1145(4)
_cell_length_b                   12.0659(3)
_cell_length_c                   17.7473(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.805(2)
_cell_angle_gamma                90
_cell_volume                     4468.11(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10620
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      71.4400
_cell_measurement_theta_min      2.5230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41754
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.460
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -31.00   0.50    1.00    --  -46.12 -22.00 -90.00  180
  2  ω    -77.00 -29.00   0.50    4.00    -- -100.00  61.00-180.00   96
  3  ω    -93.00 -51.00   0.50    1.00    --  -46.12 125.00 -90.00   84
  4  ω    -94.00 -20.00   0.50    1.00    --  -46.12 125.00  30.00  148
  5  ω    -56.00 -27.00   0.50    4.00    -- -100.00 125.00 150.00   58
  6  ω    -40.00 -15.00   0.50    1.00    --  -46.12  22.00  75.00   50
  7  ω    -29.00  61.00   0.50    1.00    --   46.12 -22.00 -90.00  180
  8  ω     32.00  88.00   0.50    1.00    --   46.12  57.00-180.00  112
  9  ω     77.00 103.00   0.50    1.00    --   46.12  77.00-150.00   52
 10  ω     44.00  74.00   0.50    1.00    --   46.12  77.00-150.00   60
 11  ω     23.00 117.00   0.50    1.00    --   46.12  77.00-180.00  188
 12  ω     32.00 123.00   0.50    4.00    --  107.75 -22.00 -90.00  182
 13  ω     54.00 122.00   0.50    4.00    --  107.75 -45.00  60.00  136
 14  ω     95.00 150.00   0.50    4.00    --  107.75  22.00  75.00  110
 15  ω     45.00  80.00   0.50    1.00    --   46.12  77.00  90.00   70
 16  ω     32.00 121.00   0.50    1.00    --   46.12  22.00  75.00  178
 17  ω     31.00 119.00   0.50    1.00    --   46.12  37.00 120.00  176
 18  ω     30.00  75.00   0.50    1.00    --   46.12  57.00 150.00   90
 19  ω     35.00 108.00   0.50    4.00    --  107.75 -94.00   0.00  146
 20  ω     35.00  66.00   0.50    4.00    --  107.75 -94.00-120.00   62
 21  ω   -115.00 -24.00   0.50    4.00    -- -100.00  22.00  75.00  182
 22  ω   -101.00 -76.00   0.50    4.00    -- -100.00 -77.00 150.00   50
 23  ω   -103.00 -78.00   0.50    4.00    -- -100.00 -72.00 156.65   50
 24  ω   -108.00 -77.00   0.50    4.00    -- -100.00 -77.00 120.00   62
 25  ω   -107.00 -81.00   0.50    4.00    -- -100.00 -64.00 139.13   52
 26  ω   -111.00 -79.00   0.50    4.00    -- -100.00 -70.00 124.53   64
 27  ω   -109.00 -83.00   0.50    4.00    -- -100.00 -61.00 155.76   52
 28  ω   -109.00 -83.00   0.50    4.00    -- -100.00 -61.00 150.00   52
 29  ω   -113.00 -84.00   0.50    4.00    -- -100.00 -55.00 106.87   58
 30  ω   -107.00 -81.00   0.50    4.00    -- -100.00 -69.00 133.01   52
 31  ω   -119.00 -82.00   0.50    4.00    -- -100.00 -61.00 172.11   74
 32  ω   -162.00-136.00   0.50    4.00    -- -100.00 -77.00 150.00   52
 33  ω   -160.00 -86.00   0.50    4.00    -- -100.00 -47.00 121.54  148
 34  ω   -172.00-108.00   0.50    4.00    -- -100.00 -72.00 156.65  128
 35  ω   -173.00-116.00   0.50    4.00    -- -100.00 -77.00 120.00  114
 36  ω   -176.00 -85.00   0.50    4.00    -- -100.00 -22.00 -90.00  182
 37  ω   -108.00 -82.00   0.50    4.00    -- -100.00 -61.00-150.00   52
 38  ω   -101.00 -76.00   0.50    4.00    -- -100.00 -77.00-120.00   50
 39  ω   -106.00 -79.00   0.50    4.00    -- -100.00 -71.00-168.93   54
 40  ω   -110.00 -84.00   0.50    4.00    -- -100.00 -58.00-158.09   52
 41  ω   -101.00 -76.00   0.50    4.00    -- -100.00 -77.00-150.00   50
 42  ω   -105.00 -80.00   0.50    4.00    -- -100.00 -71.00-177.90   50
 43  ω   -102.00 -77.00   0.50    4.00    -- -100.00 -74.00-114.38   50
 44  ω   -107.00 -82.00   0.50    4.00    -- -100.00 -62.00-116.09   50
 45  ω   -105.00 -79.00   0.50    4.00    -- -100.00 -70.00-177.91   52
 46  ω   -104.00 -78.00   0.50    4.00    -- -100.00 -77.00-180.00   52
 47  ω   -108.00 -82.00   0.50    4.00    -- -100.00 -61.00-180.00   52
 48  ω   -110.00 -84.00   0.50    4.00    -- -100.00 -61.00-120.00   52
 49  ω   -107.00 -81.00   0.50    4.00    -- -100.00 -65.00-163.01   52
 50  ω   -105.00 -79.00   0.50    4.00    -- -100.00 -73.00-118.96   52
 51  ω   -129.00 -95.00   0.50    4.00    -- -100.00 -46.00-155.37   68
 52  ω   -164.00-139.00   0.50    4.00    -- -100.00 -77.00-150.00   50
 53  ω   -168.00-142.00   0.50    4.00    -- -100.00 -77.00-120.00   52
 54  ω   -171.00-134.00   0.50    4.00    -- -100.00 -46.00-155.37   74
 55  ω   -173.00 -84.00   0.50    4.00    -- -100.00 -58.00-160.75  178
 56  ω   -115.00 -82.00   0.50    4.00    -- -100.00  61.00-180.00   66
 57  ω   -172.00 -86.00   0.50    4.00    -- -100.00 -45.00-127.60  172
 58  ω   -117.00 -68.00   0.50    4.00    -- -100.00 125.00 150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                6646
_reflns_number_total             8631
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.036
_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)+(0.0743P)²+1.2806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1375
_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. Restrained distances
 H11-O11
 0.9 with sigma of 0.02
 H11-O7_$1
 2.1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C25(H25A,H25B), C34(H34A,H34B), C43(H43A,H43B), C7(H7A,H7B),
 C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C19(H19), C28(H28), C37(H37), C13(H13), C31(H31), C5(H5),
 C2(H2), C40(H40)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C35(H35A,H35B,H35C), C26(H26A,H26B,
 H26C), C17(H17A,H17B,H17C), C42(H42A,H42B,H42C), C15(H15A,H15B,H15C), C33(H33A,
 H33B,H33C), C48(H48A,H48B,H48C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.18269(14) 0.2459(2) 0.24913(16) 0.0466(7) Uani 1 1 d . . . . .
O9 O 0.51380(13) 0.6058(3) 0.39252(15) 0.0490(7) Uani 1 1 d . . . . .
O4 O 0.06843(14) 0.5292(2) 0.07422(15) 0.0498(7) Uani 1 1 d . . . . .
O3 O 0.18308(14) 0.9150(2) 0.19595(17) 0.0498(7) Uani 1 1 d . . . . .
O7 O 0.30113(14) 0.4367(3) 0.48993(15) 0.0515(7) Uani 1 1 d D . . . .
O5 O 0.09117(15) 0.6197(3) 0.37695(16) 0.0566(8) Uani 1 1 d . . . . .
O2 O 0.26120(15) 0.6750(3) -0.02139(17) 0.0607(9) Uani 1 1 d . . . . .
O8 O 0.41658(14) 0.2155(3) 0.2754(2) 0.0667(10) Uani 1 1 d . . . . .
O1 O 0.42278(17) 0.8849(3) 0.1883(2) 0.0672(9) Uani 1 1 d . . . . .
O10 O 0.46206(16) 0.4846(3) 0.08920(18) 0.0658(10) Uani 1 1 d . . . . .
C23 C 0.09242(16) 0.5049(3) 0.2705(2) 0.0349(8) Uani 1 1 d . . . . .
C9 C 0.15321(18) 0.8188(3) 0.1671(2) 0.0405(9) Uani 1 1 d . . . . .
C10 C 0.11430(17) 0.7552(3) 0.2062(2) 0.0376(8) Uani 1 1 d . . . . .
H10 H 0.106467 0.778758 0.254984 0.045 Uiso 1 1 calc R . . . .
O13 O 0.3007(2) 0.7026(4) 0.2853(2) 0.0856(12) Uani 1 1 d . . . . .
C36 C 0.50131(17) 0.5773(4) 0.3162(2) 0.0422(9) Uani 1 1 d . . . . .
C21 C 0.15826(17) 0.3404(3) 0.2792(2) 0.0348(8) Uani 1 1 d . . . . .
C12 C 0.09749(18) 0.6263(3) 0.1029(2) 0.0401(9) Uani 1 1 d . . . . .
C20 C 0.17987(17) 0.3598(3) 0.3561(2) 0.0360(8) Uani 1 1 d . . . . .
C11 C 0.08638(17) 0.6572(3) 0.1753(2) 0.0365(8) Uani 1 1 d . . . . .
C18 C 0.11424(18) 0.5250(3) 0.3472(2) 0.0411(9) Uani 1 1 d . . . . .
O11 O 0.2917(2) 0.9441(4) 0.4013(2) 0.0862(12) Uani 1 1 d D . . . .
C22 C 0.11513(16) 0.4111(3) 0.2376(2) 0.0361(8) Uani 1 1 d . . . . .
H22 H 0.100585 0.395509 0.185342 0.043 Uiso 1 1 calc R . . . .
C38 C 0.48499(18) 0.6226(4) 0.1818(2) 0.0467(10) Uani 1 1 d . . . . .
C27 C 0.33152(18) 0.3850(3) 0.4368(2) 0.0390(8) Uani 1 1 d . . . . .
C19 C 0.15680(18) 0.4522(4) 0.3895(2) 0.0413(9) Uani 1 1 d . . . . .
H19 H 0.170267 0.466098 0.442207 0.050 Uiso 1 1 calc R . . . .
C28 C 0.39453(18) 0.4072(3) 0.4264(2) 0.0394(8) Uani 1 1 d . . . . .
H28 H 0.418368 0.462382 0.456602 0.047 Uiso 1 1 calc R . . . .
C4 C 0.2979(2) 0.7239(4) 0.0281(2) 0.0469(10) Uani 1 1 d . . . . .
C41 C 0.49097(16) 0.4649(4) 0.2996(2) 0.0421(9) Uani 1 1 d . . . . .
C37 C 0.49901(18) 0.6545(4) 0.2580(2) 0.0455(9) Uani 1 1 d . . . . .
H37 H 0.507110 0.730379 0.270327 0.055 Uiso 1 1 calc R . . . .
C29 C 0.42275(18) 0.3498(3) 0.3727(2) 0.0415(9) Uani 1 1 d . . . . .
C1 C 0.3857(2) 0.8340(4) 0.1408(2) 0.0502(10) Uani 1 1 d . . . . .
C32 C 0.29576(19) 0.3046(3) 0.3930(2) 0.0384(8) Uani 1 1 d . . . . .
C39 C 0.47501(18) 0.5102(4) 0.1656(2) 0.0484(10) Uani 1 1 d . . . . .
C3 C 0.2761(2) 0.8197(4) 0.0697(2) 0.0458(10) Uani 1 1 d . . . . .
C16 C 0.04846(16) 0.5847(3) 0.2215(2) 0.0375(8) Uani 1 1 d . . . . .
H16A H 0.016020 0.542407 0.186779 0.045 Uiso 1 1 calc R . . . .
H16B H 0.025705 0.631655 0.254465 0.045 Uiso 1 1 calc R . . . .
C13 C 0.13594(19) 0.6900(4) 0.0635(2) 0.0439(9) Uani 1 1 d . . . . .
H13 H 0.143019 0.667045 0.014314 0.053 Uiso 1 1 calc R . . . .
C25 C 0.22699(19) 0.2817(3) 0.4017(2) 0.0431(9) Uani 1 1 d . . . . .
H25A H 0.222481 0.287608 0.456217 0.052 Uiso 1 1 calc R . . . .
H25B H 0.216172 0.204693 0.385167 0.052 Uiso 1 1 calc R . . . .
C14 C 0.16461(19) 0.7875(4) 0.0946(2) 0.0430(9) Uani 1 1 d . . . . .
C31 C 0.32461(19) 0.2471(3) 0.3397(2) 0.0447(9) Uani 1 1 d . . . . .
H31 H 0.301223 0.190822 0.310016 0.054 Uiso 1 1 calc R . . . .
C5 C 0.3651(2) 0.6899(4) 0.0447(2) 0.0479(10) Uani 1 1 d . . . . .
H5 H 0.379270 0.630167 0.016658 0.057 Uiso 1 1 calc R . . . .
C30 C 0.38645(19) 0.2699(4) 0.3291(3) 0.0481(10) Uani 1 1 d . . . . .
C6 C 0.40767(19) 0.7399(4) 0.0981(2) 0.0465(10) Uani 1 1 d . . . . .
C8 C 0.1621(2) 0.9619(4) 0.2615(3) 0.0537(11) Uani 1 1 d . . . . .
H8A H 0.115662 0.974159 0.251069 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.183905 1.032791 0.273728 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.172162 0.911132 0.304745 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.3184(2) 0.8698(4) 0.1229(2) 0.0510(10) Uani 1 1 d . . . . .
H2 H 0.304434 0.930619 0.150089 0.061 Uiso 1 1 calc R . . . .
C34 C 0.49071(19) 0.3790(4) 0.3611(3) 0.0491(10) Uani 1 1 d . . . . .
H34A H 0.514697 0.407537 0.409556 0.059 Uiso 1 1 calc R . . . .
H34B H 0.512694 0.311287 0.347085 0.059 Uiso 1 1 calc R . . . .
C24 C 0.1674(2) 0.2288(4) 0.1701(2) 0.0576(12) Uani 1 1 d . . . . .
H24A H 0.178273 0.295278 0.143033 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.121469 0.213569 0.156876 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.191887 0.165532 0.155198 0.086 Uiso 1 1 calc GR . . . .
C43 C 0.4769(2) 0.7075(5) 0.1182(3) 0.0570(12) Uani 1 1 d . . . . .
H43A H 0.502920 0.773971 0.134590 0.068 Uiso 1 1 calc R . . . .
H43B H 0.492355 0.676195 0.072785 0.068 Uiso 1 1 calc R . . . .
C40 C 0.47862(18) 0.4332(4) 0.2235(2) 0.0506(11) Uani 1 1 d . . . . .
H40 H 0.472537 0.356947 0.211146 0.061 Uiso 1 1 calc R . . . .
C7 C 0.2071(2) 0.8551(4) 0.0511(2) 0.0523(11) Uani 1 1 d . . . . .
H7A H 0.192497 0.846347 -0.004322 0.063 Uiso 1 1 calc R . . . .
H7B H 0.203433 0.934498 0.063907 0.063 Uiso 1 1 calc R . . . .
O12 O 0.2516(3) 0.7338(5) 0.3868(3) 0.131(2) Uani 1 1 d . . . . .
C35 C 0.5426(2) 0.7112(4) 0.4108(3) 0.0573(12) Uani 1 1 d . . . . .
H35A H 0.580954 0.718679 0.386346 0.086 Uiso 1 1 calc GR . . . .
H35B H 0.554585 0.717535 0.466216 0.086 Uiso 1 1 calc GR . . . .
H35C H 0.512026 0.769957 0.392456 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.3332(3) 0.5269(4) 0.5296(3) 0.0672(14) Uani 1 1 d . . . . .
H26A H 0.343095 0.582664 0.492940 0.101 Uiso 1 1 calc GR . . . .
H26B H 0.373099 0.500824 0.559974 0.101 Uiso 1 1 calc GR . . . .
H26C H 0.305711 0.559840 0.563323 0.101 Uiso 1 1 calc GR . . . .
C17 C 0.1137(3) 0.6434(5) 0.4548(3) 0.0789(17) Uani 1 1 d . . . . .
H17A H 0.160165 0.655020 0.461918 0.118 Uiso 1 1 calc GR . . . .
H17B H 0.103827 0.580952 0.486415 0.118 Uiso 1 1 calc GR . . . .
H17C H 0.092654 0.710433 0.469914 0.118 Uiso 1 1 calc GR . . . .
C42 C 0.4509(3) 0.3704(6) 0.0714(3) 0.0855(19) Uani 1 1 d . . . . .
H42A H 0.438786 0.361768 0.016186 0.128 Uiso 1 1 calc GR . . . .
H42B H 0.416244 0.342910 0.097313 0.128 Uiso 1 1 calc GR . . . .
H42C H 0.490073 0.328018 0.088525 0.128 Uiso 1 1 calc GR . . . .
C46 C 0.2853(3) 0.7621(6) 0.3421(4) 0.0835(18) Uani 1 1 d . . . . .
C15 C 0.0824(3) 0.4919(5) 0.0032(3) 0.0753(16) Uani 1 1 d . . . . .
H15A H 0.067485 0.546829 -0.036216 0.113 Uiso 1 1 calc GR . . . .
H15B H 0.060651 0.421134 -0.009822 0.113 Uiso 1 1 calc GR . . . .
H15C H 0.128787 0.481785 0.006271 0.113 Uiso 1 1 calc GR . . . .
C33 C 0.3779(3) 0.1496(6) 0.2205(4) 0.090(2) Uani 1 1 d . . . . .
H33A H 0.403676 0.122928 0.182695 0.134 Uiso 1 1 calc GR . . . .
H33B H 0.342093 0.194059 0.194937 0.134 Uiso 1 1 calc GR . . . .
H33C H 0.361211 0.086127 0.245761 0.134 Uiso 1 1 calc GR . . . .
C45 C 0.3184(3) 0.8756(7) 0.3482(3) 0.084(2) Uani 1 1 d . . . . .
C47 C 0.2711(4) 0.5888(6) 0.2748(5) 0.096(2) Uani 1 1 d . . . . .
H47A H 0.282732 0.544596 0.321885 0.115 Uiso 1 1 calc R . . . .
H47B H 0.223834 0.594956 0.264079 0.115 Uiso 1 1 calc R . . . .
C48 C 0.2945(4) 0.5357(8) 0.2123(5) 0.121(3) Uani 1 1 d . . . . .
H48A H 0.340926 0.524765 0.225036 0.182 Uiso 1 1 calc GR . . . .
H48B H 0.285272 0.582318 0.166748 0.182 Uiso 1 1 calc GR . . . .
H48C H 0.273402 0.463710 0.202453 0.182 Uiso 1 1 calc GR . . . .
H45 H 0.3114(19) 0.910(4) 0.299(3) 0.040(10) Uiso 1 1 d . . . . .
C44 C 0.3903(3) 0.8704(12) 0.3715(5) 0.149(5) Uani 1 1 d . . . A 1
H44A H 0.407728 0.945764 0.376441 0.223 Uiso 1 1 calc GR . . A 1
H44B H 0.409452 0.830114 0.332655 0.223 Uiso 1 1 calc GR . . A 1
H44C H 0.400311 0.831907 0.420512 0.223 Uiso 1 1 calc GR . . A 1
H11 H 0.272(4) 0.917(7) 0.441(4) 0.19(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C21 1.391(5) . ?
O6 C24 1.406(5) . ?
O9 C36 1.384(5) . ?
O9 C35 1.426(6) . ?
O4 C12 1.383(5) . ?
O4 C15 1.412(6) . ?
O3 C9 1.381(5) . ?
O3 C8 1.424(5) . ?
O7 C27 1.370(5) . ?
O7 C26 1.411(6) . ?
O5 C18 1.379(5) . ?
O5 C17 1.420(6) . ?
O2 C4 1.229(5) . ?
O8 C30 1.389(5) . ?
O8 C33 1.417(6) . ?
O1 C1 1.224(5) . ?
O10 C39 1.377(5) . ?
O10 C42 1.425(7) . ?
C23 C18 1.389(5) . ?
C23 C22 1.392(5) . ?
C23 C16 1.515(5) . ?
C9 C10 1.385(6) . ?
C9 C14 1.397(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
O13 C46 1.318(8) . ?
O13 C47 1.508(9) . ?
C36 C41 1.397(6) . ?
C36 C37 1.386(6) . ?
C21 C20 1.391(5) . ?
C21 C22 1.378(5) . ?
C12 C11 1.393(5) . ?
C12 C13 1.383(6) . ?
C20 C19 1.385(6) . ?
C20 C25 1.512(5) . ?
C11 C16 1.510(5) . ?
C18 C19 1.391(6) . ?
O11 C45 1.432(8) . ?
O11 H11 0.93(3) . ?
C22 H22 0.9500 . ?
C38 C37 1.394(6) . ?
C38 C39 1.396(7) . ?
C38 C43 1.514(7) . ?
C27 C28 1.396(6) . ?
C27 C32 1.391(5) . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.384(6) . ?
C4 C3 1.483(6) . ?
C4 C5 1.463(6) . ?
C41 C34 1.506(6) . ?
C41 C40 1.390(6) . ?
C37 H37 0.9500 . ?
C29 C30 1.390(6) . ?
C29 C34 1.522(6) . ?
C1 C6 1.480(7) . ?
C1 C2 1.472(7) . ?
C32 C25 1.509(6) . ?
C32 C31 1.387(6) . ?
C39 C40 1.379(7) . ?
C3 C2 1.340(6) . ?
C3 C7 1.506(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.397(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C14 C7 1.510(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.376(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.344(6) . ?
C6 C43 1.503(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C40 H40 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O12 C46 1.194(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C46 C45 1.533(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C45 H45 0.95(4) . ?
C45 C44 1.513(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.433(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C21 O6 C24 117.5(3) . . ?
C36 O9 C35 117.1(3) . . ?
C12 O4 C15 117.2(4) . . ?
C9 O3 C8 117.1(3) . . ?
C27 O7 C26 117.0(4) . . ?
C18 O5 C17 117.0(4) . . ?
C30 O8 C33 117.5(3) . . ?
C39 O10 C42 115.8(4) . . ?
C18 C23 C22 117.9(3) . . ?
C18 C23 C16 122.2(3) . . ?
C22 C23 C16 119.7(3) . . ?
O3 C9 C10 123.5(3) . . ?
O3 C9 C14 115.8(4) . . ?
C10 C9 C14 120.7(4) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C46 O13 C47 116.4(5) . . ?
O9 C36 C41 116.6(4) . . ?
O9 C36 C37 122.8(4) . . ?
C37 C36 C41 120.7(4) . . ?
C20 C21 O6 115.5(3) . . ?
C22 C21 O6 123.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
O4 C12 C11 116.0(4) . . ?
C13 C12 O4 123.2(3) . . ?
C13 C12 C11 120.8(4) . . ?
C21 C20 C25 120.6(3) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C25 121.2(3) . . ?
C10 C11 C16 120.4(3) . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C16 121.6(3) . . ?
O5 C18 C23 115.8(3) . . ?
O5 C18 C19 123.6(3) . . ?
C23 C18 C19 120.6(3) . . ?
C45 O11 H11 124(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C37 C38 C39 118.1(4) . . ?
C37 C38 C43 121.3(4) . . ?
C39 C38 C43 120.5(4) . . ?
O7 C27 C28 124.1(3) . . ?
O7 C27 C32 115.5(3) . . ?
C32 C27 C28 120.4(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
O2 C4 C3 121.3(4) . . ?
O2 C4 C5 119.7(4) . . ?
C5 C4 C3 118.9(4) . . ?
C36 C41 C34 122.2(4) . . ?
C40 C41 C36 118.1(4) . . ?
C40 C41 C34 119.6(4) . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C28 C29 C30 118.1(4) . . ?
C28 C29 C34 119.4(4) . . ?
C30 C29 C34 122.4(4) . . ?
O1 C1 C6 121.3(4) . . ?
O1 C1 C2 119.8(4) . . ?
C2 C1 C6 118.8(4) . . ?
C27 C32 C25 121.3(4) . . ?
C31 C32 C27 118.2(4) . . ?
C31 C32 C25 120.5(4) . . ?
O10 C39 C38 114.9(4) . . ?
O10 C39 C40 124.3(4) . . ?
C40 C39 C38 120.8(4) . . ?
C4 C3 C7 118.4(4) . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 C7 123.0(4) . . ?
C23 C16 H16A 109.6 . . ?
C23 C16 H16B 109.6 . . ?
C11 C16 C23 110.5(3) . . ?
C11 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C20 C25 H25A 108.9 . . ?
C20 C25 H25B 108.9 . . ?
C32 C25 C20 113.4(3) . . ?
C32 C25 H25A 108.9 . . ?
C32 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C9 C14 C13 117.7(4) . . ?
C9 C14 C7 121.7(4) . . ?
C13 C14 C7 120.6(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H31 119.4 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5 118.7 . . ?
O8 C30 C29 116.0(4) . . ?
C31 C30 O8 122.9(4) . . ?
C31 C30 C29 121.1(4) . . ?
C1 C6 C43 116.6(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C43 124.9(4) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 H2 118.8 . . ?
C41 C34 C29 111.4(3) . . ?
C41 C34 H34A 109.3 . . ?
C41 C34 H34B 109.3 . . ?
C29 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C43 H43A 109.6 . . ?
C38 C43 H43B 109.6 . . ?
C6 C43 C38 110.4(3) . . ?
C6 C43 H43A 109.6 . . ?
C6 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.3(4) . . ?
C39 C40 H40 119.3 . . ?
C3 C7 C14 111.4(3) . . ?
C3 C7 H7A 109.3 . . ?
C3 C7 H7B 109.3 . . ?
C14 C7 H7A 109.3 . . ?
C14 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O9 C35 H35A 109.5 . . ?
O9 C35 H35B 109.5 . . ?
O9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O13 C46 C45 112.2(5) . . ?
O12 C46 O13 126.4(7) . . ?
O12 C46 C45 121.3(7) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O11 C45 C46 109.9(5) . . ?
O11 C45 H45 109(3) . . ?
O11 C45 C44 108.9(6) . . ?
C46 C45 H45 108(3) . . ?
C44 C45 C46 114.1(8) . . ?
C44 C45 H45 106(3) . . ?
O13 C47 H47A 110.0 . . ?
O13 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 O13 108.5(6) . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
O6 C21 C20 C19 -179.5(3) . . . . ?
O6 C21 C20 C25 0.3(5) . . . . ?
O6 C21 C22 C23 -179.7(3) . . . . ?
O9 C36 C41 C34 2.3(5) . . . . ?
O9 C36 C41 C40 -179.7(3) . . . . ?
O9 C36 C37 C38 -178.7(3) . . . . ?
O4 C12 C11 C10 -179.4(3) . . . . ?
O4 C12 C11 C16 3.9(5) . . . . ?
O4 C12 C13 C14 -179.8(3) . . . . ?
O3 C9 C10 C11 -178.5(3) . . . . ?
O3 C9 C14 C13 179.3(3) . . . . ?
O3 C9 C14 C7 0.1(5) . . . . ?
O7 C27 C28 C29 178.4(4) . . . . ?
O7 C27 C32 C25 3.2(5) . . . . ?
O7 C27 C32 C31 -178.2(3) . . . . ?
O5 C18 C19 C20 -178.1(4) . . . . ?
O2 C4 C3 C2 -179.9(4) . . . . ?
O2 C4 C3 C7 1.1(6) . . . . ?
O2 C4 C5 C6 -180.0(4) . . . . ?
O1 C1 C6 C5 -177.6(4) . . . . ?
O1 C1 C6 C43 2.4(6) . . . . ?
O1 C1 C2 C3 177.7(4) . . . . ?
O10 C39 C40 C41 -179.0(4) . . . . ?
C23 C18 C19 C20 1.8(6) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C9 C10 C11 C16 175.2(3) . . . . ?
C9 C14 C7 C3 88.6(5) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C10 C9 C14 C7 -179.7(4) . . . . ?
C10 C11 C16 C23 -86.5(4) . . . . ?
O13 C46 C45 O11 169.7(5) . . . . ?
O13 C46 C45 C44 -67.6(7) . . . . ?
C36 C41 C34 C29 98.9(4) . . . . ?
C36 C41 C40 C39 -1.6(6) . . . . ?
C21 C20 C19 C18 -1.3(6) . . . . ?
C21 C20 C25 C32 83.2(4) . . . . ?
C12 C11 C16 C23 90.1(4) . . . . ?
C12 C13 C14 C9 0.1(6) . . . . ?
C12 C13 C14 C7 179.2(4) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C18 C23 C22 C21 -0.5(5) . . . . ?
C18 C23 C16 C11 98.7(4) . . . . ?
C22 C23 C18 O5 179.1(3) . . . . ?
C22 C23 C18 C19 -0.8(6) . . . . ?
C22 C23 C16 C11 -77.6(4) . . . . ?
C22 C21 C20 C19 0.0(5) . . . . ?
C22 C21 C20 C25 179.7(3) . . . . ?
C38 C39 C40 C41 1.3(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C27 C28 C29 C34 177.9(4) . . . . ?
C27 C32 C25 C20 83.7(4) . . . . ?
C27 C32 C31 C30 -1.2(6) . . . . ?
C19 C20 C25 C32 -97.1(4) . . . . ?
C28 C27 C32 C25 -178.2(4) . . . . ?
C28 C27 C32 C31 0.5(5) . . . . ?
C28 C29 C30 O8 179.3(4) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C28 C29 C34 C41 -91.8(4) . . . . ?
C4 C3 C2 C1 0.8(6) . . . . ?
C4 C3 C7 C14 84.0(5) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C4 C5 C6 C43 179.1(4) . . . . ?
C41 C36 C37 C38 1.4(5) . . . . ?
C37 C36 C41 C34 -177.8(4) . . . . ?
C37 C36 C41 C40 0.2(5) . . . . ?
C37 C38 C39 O10 -179.4(3) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C37 C38 C43 C6 -92.4(5) . . . . ?
C1 C6 C43 C38 89.3(5) . . . . ?
C32 C27 C28 C29 -0.1(6) . . . . ?
C32 C31 C30 O8 -178.9(4) . . . . ?
C32 C31 C30 C29 1.5(7) . . . . ?
C39 C38 C37 C36 -1.7(6) . . . . ?
C39 C38 C43 C6 84.1(5) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C16 C23 C18 O5 2.7(5) . . . . ?
C16 C23 C18 C19 -177.2(4) . . . . ?
C16 C23 C22 C21 176.0(3) . . . . ?
C13 C12 C11 C10 1.1(5) . . . . ?
C13 C12 C11 C16 -175.6(3) . . . . ?
C13 C14 C7 C3 -90.6(5) . . . . ?
C25 C20 C19 C18 178.9(4) . . . . ?
C25 C32 C31 C30 177.5(4) . . . . ?
C14 C9 C10 C11 1.3(6) . . . . ?
C31 C32 C25 C20 -94.9(4) . . . . ?
C5 C4 C3 C2 -2.1(6) . . . . ?
C5 C4 C3 C7 178.9(4) . . . . ?
C5 C6 C43 C38 -90.7(5) . . . . ?
C30 C29 C34 C41 85.7(5) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C8 O3 C9 C10 -13.3(6) . . . . ?
C8 O3 C9 C14 166.9(4) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C2 C1 C6 C43 179.5(4) . . . . ?
C2 C3 C7 C14 -95.0(5) . . . . ?
C34 C41 C40 C39 176.5(4) . . . . ?
C34 C29 C30 O8 1.8(6) . . . . ?
C34 C29 C30 C31 -178.6(4) . . . . ?
C24 O6 C21 C20 -173.7(4) . . . . ?
C24 O6 C21 C22 6.9(5) . . . . ?
C43 C38 C37 C36 174.8(4) . . . . ?
C43 C38 C39 O10 4.1(5) . . . . ?
C43 C38 C39 C40 -176.2(4) . . . . ?
C40 C41 C34 C29 -79.1(5) . . . . ?
C7 C3 C2 C1 179.7(4) . . . . ?
O12 C46 C45 O11 -12.4(9) . . . . ?
O12 C46 C45 C44 110.3(8) . . . . ?
C35 O9 C36 C41 162.0(4) . . . . ?
C35 O9 C36 C37 -17.9(5) . . . . ?
C26 O7 C27 C28 8.1(6) . . . . ?
C26 O7 C27 C32 -173.3(4) . . . . ?
C17 O5 C18 C23 -178.8(5) . . . . ?
C17 O5 C18 C19 1.1(6) . . . . ?
C42 O10 C39 C38 -179.2(4) . . . . ?
C42 O10 C39 C40 1.1(6) . . . . ?
C46 O13 C47 C48 -178.4(6) . . . . ?
C15 O4 C12 C11 -175.8(4) . . . . ?
C15 O4 C12 C13 3.7(6) . . . . ?
C33 O8 C30 C29 -168.2(5) . . . . ?
C33 O8 C30 C31 12.1(7) . . . . ?
C47 O13 C46 O12 1.7(10) . . . . ?
C47 O13 C46 C45 179.5(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_dijydroxy_p5
_database_code_depnum_ccdc_archive 'CCDC 2073656'
loop_
_audit_author_name
_audit_author_address
'Haiying Wang'
;Tianjin University
China
;
_audit_update_record             
;
2021-03-27 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H46 O10, C5 H10 O3'
_chemical_formula_sum            'C48 H56 O13'
_chemical_formula_weight         840.92
_chemical_absolute_configuration ad
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.2498(2)
_cell_length_b                   11.99340(10)
_cell_length_c                   17.88350(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.7260(10)
_cell_angle_gamma                90
_cell_volume                     4504.99(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31207
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      74.2060
_cell_measurement_theta_min      2.4810
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.584
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  27.00   0.50    0.71    --  -46.12  71.00  12.00  188
  2  ω    -61.00  29.00   0.50    0.71    --  -46.12  19.00   0.00  180
  3  ω    -26.00  67.00   0.50    0.71    --   46.12 -71.00-118.00  186
  4  ω     29.00 123.00   0.50    2.85    --  101.75 -71.00-118.00  188
  5  ω     87.00 174.00   0.50    2.85    --  101.75  45.00-180.00  174
  6  ω     81.00 175.00   0.50    2.85    --  101.75  71.00  12.00  188
  7  ω     78.00 175.00   0.50    2.85    --  101.75  77.00  90.00  194
  8  ω     29.00 117.00   0.50    2.85    --  101.75-125.00  30.00  176
  9  ω     29.00 116.00   0.50    2.85    --  101.75 -45.00-120.00  174
 10  ω     25.00 118.00   0.50    0.71    --   46.12  71.00  12.00  186
 11  ω     29.00 116.00   0.50    2.85    --  101.75 -45.00 -30.00  174
 12  ω     29.00 109.00   0.50    2.85    --  101.75 -94.00  90.00  160
 13  ω     20.00  95.00   0.50    0.71    --   46.12-125.00-150.00  150
 14  ω     23.00 118.00   0.50    0.71    --   46.12  77.00  90.00  190
 15  ω   -118.00 -25.00   0.50    0.71    --  -46.12 -71.00-118.00  186
 16  ω   -118.00 -73.00   0.50    0.71    --  -46.12-125.00-150.00   90
 17  ω   -118.00 -73.00   0.50    0.71    --  -46.12-125.00 -30.00   90
 18  ω   -118.00 -73.00   0.50    0.71    --  -46.12-125.00  60.00   90
 19  ω   -118.00 -22.00   0.50    0.71    --  -46.12 -77.00 -30.00  192
 20  ω   -115.00 -25.00   0.50    2.85    -- -100.00  30.00 -60.00  180
 21  ω   -117.00 -27.00   0.50    2.85    -- -100.00  61.00 120.00  180
 22  ω   -121.00 -27.00   0.50    2.85    -- -100.00  71.00  12.00  188
 23  ω   -173.00 -79.00   0.50    2.85    -- -100.00 -71.00-118.00  188
 24  ω   -173.00 -82.00   0.50    2.85    -- -100.00 -61.00 -30.00  182
 25  ω   -176.00 -82.00   0.50    2.85    -- -100.00 -15.00 120.00  188
 26  ω   -175.00 -84.00   0.50    2.85    -- -100.00 -30.00  90.00  182
 27  ω   -172.00 -85.00   0.50    2.85    -- -100.00 -45.00 -60.00  174
 28  ω   -176.00 -82.00   0.50    2.85    -- -100.00 -15.00-150.00  188
 29  ω   -173.00 -82.00   0.50    2.85    -- -100.00 -61.00 -60.00  182
 30  ω   -172.00 -85.00   0.50    2.85    -- -100.00 -45.00-180.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056570000
_diffrn_orient_matrix_UB_12      -0.0615722000
_diffrn_orient_matrix_UB_13      -0.0742868000
_diffrn_orient_matrix_UB_21      -0.0478631000
_diffrn_orient_matrix_UB_22      0.0820628000
_diffrn_orient_matrix_UB_23      -0.0437435000
_diffrn_orient_matrix_UB_31      0.0552801000
_diffrn_orient_matrix_UB_32      0.0773088000
_diffrn_orient_matrix_UB_33      -0.0127704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                8567
_reflns_number_total             8931
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.031
_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)+(0.0755P)²+1.2004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1146
_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:
 C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C47(H47A,H47B), C48(H48A,H48B), C33(H33A,H33B), C18(H18A,H18B),
 C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C35(H35), C26(H26), C14(H14), C3(H3), C38(H38), C24(H24),
 C29(H29), C21(H21)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C41(H41A,H41B,
 H41C), C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C9(H9A,H9B,
 H9C), C46(H46A,H46B,H46C), C42(H42A,H42B,H42C)
2.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O8(H8), O1(H1)
;
_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
O11 O 0.51446(9) 0.61294(17) 0.39076(10) 0.0503(4) Uani 1 1 d . . . . .
O4 O 0.18989(9) 0.24255(15) 0.24689(10) 0.0474(4) Uani 1 1 d . . . . .
O6 O 0.07010(9) 0.52166(16) 0.07617(11) 0.0518(4) Uani 1 1 d . . . . .
O7 O 0.17894(10) 0.91580(17) 0.19261(12) 0.0542(5) Uani 1 1 d . . . . .
O13 O 0.30474(9) 0.43615(17) 0.48745(11) 0.0524(5) Uani 1 1 d . . . . .
O9 O 0.38176(11) 0.6150(2) -0.00320(11) 0.0630(6) Uani 1 1 d . . . . .
H9 H 0.413532 0.583508 0.018771 0.094 Uiso 1 1 calc GR . . . .
O12 O 0.42350(9) 0.2185(2) 0.27531(14) 0.0629(6) Uani 1 1 d . . . . .
O10 O 0.46717(10) 0.4859(2) 0.08985(10) 0.0594(5) Uani 1 1 d . . . . .
O5 O 0.09381(11) 0.61286(19) 0.37578(12) 0.0627(6) Uani 1 1 d . . . . .
O8 O 0.29931(11) 0.95412(19) 0.16659(13) 0.0631(5) Uani 1 1 d . . . . .
H8 H 0.261428 0.947610 0.169926 0.095 Uiso 1 1 calc GR . . . .
C7 C 0.16433(11) 0.33503(18) 0.27748(13) 0.0360(4) Uani 1 1 d . . . . .
C34 C 0.42784(11) 0.3528(2) 0.37244(13) 0.0397(5) Uani 1 1 d . . . . .
C12 C 0.15103(12) 0.8167(2) 0.16450(14) 0.0417(5) Uani 1 1 d . . . . .
C25 C 0.48541(11) 0.6280(2) 0.18100(14) 0.0446(5) Uani 1 1 d . . . . .
C5 C 0.09654(10) 0.4981(2) 0.26998(13) 0.0377(5) Uani 1 1 d . . . . .
C6 C 0.12017(11) 0.4048(2) 0.23657(13) 0.0370(4) Uani 1 1 d . . . . .
H6 H 0.105896 0.389348 0.185872 0.044 Uiso 1 1 calc R . . . .
C10 C 0.08732(10) 0.6516(2) 0.17529(13) 0.0387(5) Uani 1 1 d . . . . .
C27 C 0.50269(10) 0.5836(2) 0.31496(13) 0.0410(5) Uani 1 1 d . . . . .
C11 C 0.11372(11) 0.7515(2) 0.20475(13) 0.0400(5) Uani 1 1 d . . . . .
H11 H 0.106264 0.774952 0.252184 0.048 Uiso 1 1 calc R . . . .
C35 C 0.39856(11) 0.4089(2) 0.42566(13) 0.0385(5) Uani 1 1 d . . . . .
H35 H 0.421050 0.463476 0.455513 0.046 Uiso 1 1 calc R . . . .
C2 C 0.18567(11) 0.35505(19) 0.35408(13) 0.0370(5) Uani 1 1 d . . . . .
C37 C 0.30155(11) 0.30302(19) 0.39110(13) 0.0375(5) Uani 1 1 d . . . . .
C1 C 0.23330(11) 0.2774(2) 0.39937(13) 0.0398(5) Uani 1 1 d . . . . .
H1A H 0.228648 0.282583 0.452388 0.048 Uiso 1 1 calc R . . . .
H1B H 0.223652 0.201325 0.383132 0.048 Uiso 1 1 calc R . . . .
C36 C 0.33606(11) 0.38496(19) 0.43526(12) 0.0376(5) Uani 1 1 d . . . . .
C39 C 0.39296(12) 0.2709(2) 0.32823(15) 0.0443(5) Uani 1 1 d . . . . .
C28 C 0.49410(10) 0.4704(2) 0.29930(14) 0.0405(5) Uani 1 1 d . . . . .
C4 C 0.11827(12) 0.5188(2) 0.34636(14) 0.0427(5) Uani 1 1 d . . . . .
C26 C 0.49875(11) 0.6608(2) 0.25674(14) 0.0432(5) Uani 1 1 d . . . . .
H26 H 0.505114 0.735913 0.268322 0.052 Uiso 1 1 calc R . . . .
C14 C 0.13615(12) 0.6849(2) 0.06381(13) 0.0442(5) Uani 1 1 d . . . . .
H14 H 0.143492 0.661914 0.016229 0.053 Uiso 1 1 calc R . . . .
C47 C 0.05141(11) 0.5770(2) 0.22193(14) 0.0413(5) Uani 1 1 d . . . . .
H47A H 0.020010 0.534272 0.188697 0.050 Uiso 1 1 calc R . . . .
H47B H 0.029115 0.622300 0.254445 0.050 Uiso 1 1 calc R . . . .
C15 C 0.09835(11) 0.6196(2) 0.10305(13) 0.0407(5) Uani 1 1 d . . . . .
C48 C 0.47478(13) 0.7155(3) 0.11928(15) 0.0525(6) Uani 1 1 d . . . . .
H48A H 0.489647 0.686988 0.074306 0.063 Uiso 1 1 calc R . . . .
H48B H 0.499661 0.781280 0.135719 0.063 Uiso 1 1 calc R . . . .
C13 C 0.16338(12) 0.7839(2) 0.09355(13) 0.0429(5) Uani 1 1 d . . . . .
C20 C 0.31802(13) 0.8667(2) 0.12531(14) 0.0479(6) Uani 1 1 d . . . . .
C3 C 0.16134(12) 0.4475(2) 0.38763(14) 0.0421(5) Uani 1 1 d . . . . .
H3 H 0.174396 0.461273 0.438799 0.050 Uiso 1 1 calc R . . . .
C23 C 0.36309(13) 0.6966(2) 0.04266(13) 0.0473(6) Uani 1 1 d . . . . .
C38 C 0.33146(11) 0.2465(2) 0.33868(14) 0.0424(5) Uani 1 1 d . . . . .
H38 H 0.309406 0.190535 0.309730 0.051 Uiso 1 1 calc R . . . .
C24 C 0.29999(13) 0.7299(3) 0.02752(13) 0.0472(6) Uani 1 1 d . . . . .
H24 H 0.272809 0.694015 -0.010652 0.057 Uiso 1 1 calc R . . . .
C29 C 0.48306(12) 0.4376(2) 0.22366(15) 0.0460(6) Uani 1 1 d . . . . .
H29 H 0.478380 0.362213 0.211850 0.055 Uiso 1 1 calc R . . . .
C19 C 0.27603(12) 0.8155(2) 0.06780(14) 0.0454(6) Uani 1 1 d . . . . .
O3 O 0.19912(15) 0.2032(3) 0.71170(17) 0.0904(9) Uani 1 1 d . . . . .
C22 C 0.40495(12) 0.7481(2) 0.09967(13) 0.0469(6) Uani 1 1 d . . . . .
C30 C 0.47893(11) 0.5154(3) 0.16573(14) 0.0460(6) Uani 1 1 d . . . . .
C21 C 0.38075(13) 0.8325(2) 0.14035(14) 0.0488(6) Uani 1 1 d . . . . .
H21 H 0.407799 0.867299 0.179149 0.059 Uiso 1 1 calc R . . . .
C33 C 0.49499(11) 0.3833(2) 0.36072(14) 0.0447(5) Uani 1 1 d . . . . .
H33A H 0.518316 0.411768 0.407660 0.054 Uiso 1 1 calc R . . . .
H33B H 0.516744 0.317059 0.346807 0.054 Uiso 1 1 calc R . . . .
C32 C 0.54286(16) 0.7188(3) 0.40870(17) 0.0586(7) Uani 1 1 d . . . . .
H32A H 0.513800 0.776522 0.388752 0.088 Uiso 1 1 calc GR . . . .
H32B H 0.581280 0.724774 0.386816 0.088 Uiso 1 1 calc GR . . . .
H32C H 0.552699 0.726500 0.462634 0.088 Uiso 1 1 calc GR . . . .
O1 O 0.20948(17) 0.4414(4) 0.59294(18) 0.1031(10) Uani 1 1 d . . . . .
H1 H 0.217110 0.402581 0.557639 0.155 Uiso 1 1 calc GR . . . .
C18 C 0.20645(13) 0.8502(3) 0.04970(15) 0.0498(6) Uani 1 1 d . . . . .
H18A H 0.202838 0.928737 0.061241 0.060 Uiso 1 1 calc R . . . .
H18B H 0.192156 0.840379 -0.004029 0.060 Uiso 1 1 calc R . . . .
C16 C 0.08457(17) 0.4798(3) 0.00638(19) 0.0661(8) Uani 1 1 d . . . . .
H16A H 0.067663 0.529398 -0.033849 0.099 Uiso 1 1 calc GR . . . .
H16B H 0.065901 0.407309 -0.002924 0.099 Uiso 1 1 calc GR . . . .
H16C H 0.129907 0.474546 0.008786 0.099 Uiso 1 1 calc GR . . . .
C17 C 0.16040(15) 0.9608(3) 0.25975(17) 0.0550(7) Uani 1 1 d . . . . .
H17A H 0.115404 0.974849 0.251507 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.182841 1.029288 0.272506 0.083 Uiso 1 1 calc GR . . . .
H17C H 0.170463 0.908497 0.300453 0.083 Uiso 1 1 calc GR . . . .
C41 C 0.33507(17) 0.5283(3) 0.5263(2) 0.0681(9) Uani 1 1 d . . . . .
H41A H 0.342987 0.584300 0.490447 0.102 Uiso 1 1 calc GR . . . .
H41B H 0.374722 0.504957 0.555021 0.102 Uiso 1 1 calc GR . . . .
H41C H 0.308178 0.558624 0.559779 0.102 Uiso 1 1 calc GR . . . .
C31 C 0.4538(2) 0.3712(4) 0.0735(2) 0.0779(11) Uani 1 1 d . . . . .
H31A H 0.440081 0.362197 0.020151 0.117 Uiso 1 1 calc GR . . . .
H31B H 0.420842 0.346290 0.100707 0.117 Uiso 1 1 calc GR . . . .
H31C H 0.491611 0.327815 0.088516 0.117 Uiso 1 1 calc GR . . . .
C8 C 0.17149(19) 0.2229(3) 0.16892(16) 0.0651(8) Uani 1 1 d . . . . .
H8A H 0.180588 0.287713 0.140909 0.098 Uiso 1 1 calc GR . . . .
H8B H 0.126682 0.207390 0.159017 0.098 Uiso 1 1 calc GR . . . .
H8C H 0.194680 0.160271 0.153732 0.098 Uiso 1 1 calc GR . . . .
C40 C 0.38624(17) 0.1485(4) 0.2232(3) 0.0930(15) Uani 1 1 d . . . . .
H40A H 0.411623 0.121069 0.187088 0.140 Uiso 1 1 calc GR . . . .
H40B H 0.350776 0.189853 0.197320 0.140 Uiso 1 1 calc GR . . . .
H40C H 0.370876 0.086898 0.249521 0.140 Uiso 1 1 calc GR . . . .
C44 C 0.2171(2) 0.2617(4) 0.6555(2) 0.0865(12) Uani 1 1 d . . . . .
O2 O 0.2535(3) 0.2330(4) 0.6165(3) 0.1412(17) Uani 1 1 d . . . . .
C9 C 0.1158(2) 0.6377(3) 0.4529(2) 0.0793(11) Uani 1 1 d . . . . .
H9A H 0.160647 0.653108 0.459388 0.119 Uiso 1 1 calc GR . . . .
H9B H 0.108092 0.575118 0.483660 0.119 Uiso 1 1 calc GR . . . .
H9C H 0.093589 0.701782 0.467692 0.119 Uiso 1 1 calc GR . . . .
C43 C 0.18323(19) 0.3745(5) 0.6453(2) 0.0884(13) Uani 1 1 d . . . . .
H43 H 0.192569 0.412783 0.694187 0.106 Uiso 1 1 calc R . . . .
C45 C 0.2286(3) 0.0918(4) 0.7274(4) 0.1044(16) Uani 1 1 d . . . . .
H45A H 0.221794 0.046371 0.682004 0.125 Uiso 1 1 calc R . . . .
H45B H 0.274123 0.099601 0.743265 0.125 Uiso 1 1 calc R . . . .
C46 C 0.2002(3) 0.0400(6) 0.7857(4) 0.120(2) Uani 1 1 d . . . . .
H46A H 0.156655 0.022282 0.766921 0.180 Uiso 1 1 calc GR . . . .
H46B H 0.201963 0.090011 0.827905 0.180 Uiso 1 1 calc GR . . . .
H46C H 0.222971 -0.027148 0.801658 0.180 Uiso 1 1 calc GR . . . .
C42 C 0.1112(3) 0.3705(12) 0.6260(4) 0.176(4) Uani 1 1 d . . . . .
H42A H 0.094987 0.444592 0.616262 0.264 Uiso 1 1 calc GR . . . .
H42B H 0.093634 0.338975 0.667639 0.264 Uiso 1 1 calc GR . . . .
H42C H 0.099465 0.325193 0.581788 0.264 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C27 1.386(3) . ?
O11 C32 1.421(4) . ?
O4 C7 1.384(3) . ?
O4 C8 1.410(3) . ?
O6 C15 1.372(3) . ?
O6 C16 1.421(3) . ?
O7 C12 1.388(3) . ?
O7 C17 1.425(3) . ?
O13 C36 1.371(3) . ?
O13 C41 1.409(4) . ?
O9 H9 0.8200 . ?
O9 C23 1.373(4) . ?
O12 C39 1.378(3) . ?
O12 C40 1.406(4) . ?
O10 C30 1.388(3) . ?
O10 C31 1.426(5) . ?
O5 C4 1.379(3) . ?
O5 C9 1.418(4) . ?
O8 H8 0.8200 . ?
O8 C20 1.376(4) . ?
C7 C6 1.381(3) . ?
C7 C2 1.397(3) . ?
C34 C35 1.387(3) . ?
C34 C39 1.401(3) . ?
C34 C33 1.518(3) . ?
C12 C11 1.390(4) . ?
C12 C13 1.391(3) . ?
C25 C26 1.397(3) . ?
C25 C48 1.515(4) . ?
C25 C30 1.381(4) . ?
C5 C6 1.397(3) . ?
C5 C4 1.396(3) . ?
C5 C47 1.518(3) . ?
C6 H6 0.9300 . ?
C10 C11 1.391(3) . ?
C10 C47 1.507(4) . ?
C10 C15 1.401(3) . ?
C27 C28 1.392(4) . ?
C27 C26 1.387(4) . ?
C11 H11 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.395(3) . ?
C2 C1 1.516(3) . ?
C2 C3 1.396(3) . ?
C37 C1 1.512(3) . ?
C37 C36 1.397(3) . ?
C37 C38 1.387(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C39 C38 1.379(4) . ?
C28 C29 1.394(3) . ?
C28 C33 1.514(4) . ?
C4 C3 1.382(4) . ?
C26 H26 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.387(4) . ?
C14 C13 1.390(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C22 1.523(4) . ?
C13 C18 1.517(4) . ?
C20 C19 1.397(4) . ?
C20 C21 1.381(4) . ?
C3 H3 0.9300 . ?
C23 C24 1.386(4) . ?
C23 C22 1.392(4) . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C24 C19 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(4) . ?
C19 C18 1.523(4) . ?
O3 C44 1.328(5) . ?
O3 C45 1.485(7) . ?
C22 C21 1.390(4) . ?
C21 H21 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O1 H1 0.8200 . ?
O1 C43 1.411(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C44 O2 1.170(5) . ?
C44 C43 1.531(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C42 1.518(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.424(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C27 O11 C32 117.1(2) . . ?
C7 O4 C8 117.3(2) . . ?
C15 O6 C16 117.9(2) . . ?
C12 O7 C17 118.1(2) . . ?
C36 O13 C41 117.0(2) . . ?
C23 O9 H9 109.5 . . ?
C39 O12 C40 116.8(2) . . ?
C30 O10 C31 116.6(3) . . ?
C4 O5 C9 117.1(2) . . ?
C20 O8 H8 109.5 . . ?
O4 C7 C2 115.9(2) . . ?
C6 C7 O4 123.5(2) . . ?
C6 C7 C2 120.6(2) . . ?
C35 C34 C39 118.2(2) . . ?
C35 C34 C33 120.5(2) . . ?
C39 C34 C33 121.3(2) . . ?
O7 C12 C11 122.7(2) . . ?
O7 C12 C13 116.3(2) . . ?
C11 C12 C13 121.0(2) . . ?
C26 C25 C48 119.8(3) . . ?
C30 C25 C26 117.8(2) . . ?
C30 C25 C48 122.3(2) . . ?
C6 C5 C47 119.6(2) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C47 122.0(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C11 C10 C47 120.7(2) . . ?
C11 C10 C15 118.1(2) . . ?
C15 C10 C47 121.1(2) . . ?
O11 C27 C28 116.3(2) . . ?
O11 C27 C26 123.1(2) . . ?
C26 C27 C28 120.6(2) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(2) . . ?
C36 C35 H35 119.4 . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C7 118.1(2) . . ?
C3 C2 C1 121.2(2) . . ?
C36 C37 C1 121.1(2) . . ?
C38 C37 C1 120.8(2) . . ?
C38 C37 C36 118.1(2) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C37 C1 C2 113.29(19) . . ?
C37 C1 H1A 108.9 . . ?
C37 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O13 C36 C35 124.2(2) . . ?
O13 C36 C37 115.6(2) . . ?
C35 C36 C37 120.2(2) . . ?
O12 C39 C34 116.3(2) . . ?
O12 C39 C38 123.5(2) . . ?
C38 C39 C34 120.2(2) . . ?
C27 C28 C29 117.9(2) . . ?
C27 C28 C33 122.7(2) . . ?
C29 C28 C33 119.4(2) . . ?
O5 C4 C5 115.5(2) . . ?
O5 C4 C3 124.1(2) . . ?
C3 C4 C5 120.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.9(2) . . ?
C13 C14 H14 119.1 . . ?
C5 C47 H47A 109.5 . . ?
C5 C47 H47B 109.5 . . ?
C10 C47 C5 110.73(18) . . ?
C10 C47 H47A 109.5 . . ?
C10 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
O6 C15 C10 115.6(2) . . ?
O6 C15 C14 124.2(2) . . ?
C14 C15 C10 120.1(2) . . ?
C25 C48 H48A 109.2 . . ?
C25 C48 H48B 109.2 . . ?
C25 C48 C22 112.2(2) . . ?
H48A C48 H48B 107.9 . . ?
C22 C48 H48A 109.2 . . ?
C22 C48 H48B 109.2 . . ?
C12 C13 C18 122.4(2) . . ?
C14 C13 C12 117.7(2) . . ?
C14 C13 C18 119.9(2) . . ?
O8 C20 C19 121.7(3) . . ?
O8 C20 C21 118.1(2) . . ?
C21 C20 C19 120.2(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
O9 C23 C24 116.6(2) . . ?
O9 C23 C22 122.9(2) . . ?
C24 C23 C22 120.4(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38 119.0 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C19 122.0(2) . . ?
C19 C24 H24 119.0 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C20 C19 C18 121.9(3) . . ?
C24 C19 C20 117.5(2) . . ?
C24 C19 C18 120.7(2) . . ?
C44 O3 C45 117.2(4) . . ?
C23 C22 C48 123.1(3) . . ?
C21 C22 C48 119.4(2) . . ?
C21 C22 C23 117.4(2) . . ?
C25 C30 O10 116.1(2) . . ?
C25 C30 C29 121.2(2) . . ?
C29 C30 O10 122.7(3) . . ?
C20 C21 C22 122.5(2) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C28 C33 C34 110.95(19) . . ?
C28 C33 H33A 109.4 . . ?
C28 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O11 C32 H32A 109.5 . . ?
O11 C32 H32B 109.5 . . ?
O11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 O1 H1 109.5 . . ?
C13 C18 C19 112.9(2) . . ?
C13 C18 H18A 109.0 . . ?
C13 C18 H18B 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
O7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O13 C41 H41A 109.5 . . ?
O13 C41 H41B 109.5 . . ?
O13 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C31 H31A 109.5 . . ?
O10 C31 H31B 109.5 . . ?
O10 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O12 C40 H40A 109.5 . . ?
O12 C40 H40B 109.5 . . ?
O12 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C44 C43 111.9(3) . . ?
O2 C44 O3 126.0(5) . . ?
O2 C44 C43 122.0(5) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C43 C44 110.8(3) . . ?
O1 C43 H43 106.2 . . ?
O1 C43 C42 110.7(5) . . ?
C44 C43 H43 106.2 . . ?
C42 C43 C44 116.0(7) . . ?
C42 C43 H43 106.2 . . ?
O3 C45 H45A 110.0 . . ?
O3 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 O3 108.5(4) . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_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 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.514
