# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_7878
_database_code_depnum_ccdc_archive 'CCDC 2086255'
loop_
_audit_author_name
_audit_author_address
'Mengyao Ruan'
;Hubei University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H34 O4'
_chemical_formula_sum            'C28 H34 O4'
_chemical_formula_weight         434.55
_chemical_absolute_configuration rm
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.7004(2)
_cell_length_b                   18.4346(3)
_cell_length_c                   10.0905(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.339(2)
_cell_angle_gamma                90
_cell_volume                     1189.73(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4170
_cell_measurement_theta_min      4.5850
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21091
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.021
_diffrn_reflns_theta_min         4.591
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    100.00 176.00   0.50    0.28    --  112.45 111.00   0.00  152
  2  ω    102.00 170.00   0.50    0.28    --  112.45 111.00 150.00  136
  3  ω     63.00 125.00   0.50    0.28    --   37.97 178.00  60.00  124
  4  ω     61.00 124.00   0.50    0.28    --   37.97 178.00 -60.00  126
  5  ω     62.00  87.00   0.50    0.28    --  112.45 178.00-180.00   50
  6  ω     90.00 148.00   0.50    0.28    --  112.45 178.00-180.00  116
  7  ω    101.00 151.00   0.50    0.28    --  112.45  68.00  13.00  100
  8  ω     48.00 108.00   0.50    0.28    --   37.97  68.00  13.00  120
  9  ω    -10.00  26.00   0.50    0.28    --   37.97  97.00  24.72   72
 10  ω   -129.00 -96.00   0.50    0.28    --  -98.50 178.00  30.00   66
 11  ω   -113.00 -66.00   0.50    0.28    --  -37.97 -68.00-120.00   94
 12  ω   -106.00 -80.00   0.50    0.28    --  -37.97 -77.00 -30.00   52
 13  ω    -62.00  -5.00   0.50    0.28    --  -37.97 -68.00-120.00  114
 14  ω    -74.00   0.00   0.50    0.28    --  -37.97 -77.00 -30.00  148
 15  ω   -117.00 -45.00   0.50    0.28    --  -37.97 -77.00  90.00  144
 16  ω    -42.00  -1.00   0.50    0.28    --  -37.97 -77.00  90.00   82
 17  ω    -51.00 -15.00   0.50    0.28    --  -37.97 -57.00 120.00   72
 18  ω   -110.00 -55.00   0.50    0.28    --  -37.97 -57.00 120.00  110
 19  ω   -168.00 -67.00   0.50    0.28    --  -98.50 -61.00 -30.00  202
 20  ω    -99.00 -70.00   0.50    0.28    --  -98.50 -54.00   5.76   58
 21  ω    -92.00 -60.00   0.50    0.28    --  -98.50 -77.00 -90.00   64
 22  ω   -143.00 -64.00   0.50    0.28    --  -98.50 -68.00-120.00  158
 23  ω   -174.00-148.00   0.50    0.28    --  -98.50 -68.00-120.00   52
 24  ω   -160.00-103.00   0.50    0.28    --  -98.50 -77.00 -90.00  114
 25  ω   -176.00-132.00   0.50    0.28    --  -98.50 -54.00   5.76   88
 26  ω   -172.00-118.00   0.50    0.28    --  -98.50 -61.00 144.11  108
 27  ω   -114.00 -67.00   0.50    0.28    --  -98.50 -61.00 144.11   94
 28  ω    -90.00 -62.00   0.50    0.28    --  -98.50 -74.00  99.20   56
 29  ω   -153.00 -61.00   0.50    0.28    --  -98.50 -76.00 123.49  184
 30  ω   -176.00-107.00   0.50    0.28    --  -98.50 -78.00  46.23  138
 31  ω   -174.00 -59.00   0.50    0.28    --  -98.50 -80.00  23.62  230
 32  ω    -92.00 -60.00   0.50    0.28    --  -98.50 -77.00 113.14   64
 33  ω    -93.00 -62.00   0.50    0.28    --  -98.50 -77.00  60.00   62
 34  ω    -85.00 -60.00   0.50    0.28    --  -98.50 -77.00 150.00   50
 35  ω   -140.00-115.00   0.50    0.28    --  -98.50 -77.00 113.14   50
 36  ω   -144.00 -60.00   0.50    0.28    --  -98.50 -77.00  90.00  168
 37  ω    -92.00 -59.00   0.50    0.28    --  -98.50 -80.00  79.98   66
 38  ω   -163.00-138.00   0.50    0.28    --  -98.50 -77.00 150.00   50
 39  ω   -144.00 -60.00   0.50    0.28    --  -98.50 -77.00 -37.93  168
 40  ω    -85.00 -60.00   0.50    0.28    --  -98.50 -78.00 -45.05   50
 41  ω   -108.00 -60.00   0.50    0.28    --  -98.50 -77.00-138.40   96
 42  ω    -93.00 -60.00   0.50    0.28    --  -98.50 -77.00-150.00   66
 43  ω   -176.00 -59.00   0.50    0.28    --  -98.50 -80.00-160.51  234
 44  ω   -174.00-106.00   0.50    0.28    --  -98.50 -77.00-180.00  136
 45  ω   -152.00-127.00   0.50    0.28    --  -98.50 -77.00-138.40   50
 46  ω   -150.00-125.00   0.50    0.28    --  -98.50 -74.00-100.42   50
 47  ω   -100.00 -60.00   0.50    0.28    --  -98.50 -77.00-180.00   80
 48  ω   -102.00 -61.00   0.50    0.28    --  -98.50 -74.00-100.42   82
 49  ω    -85.00 -60.00   0.50    0.28    --  -98.50 -78.00  46.23   50
 50  ω   -170.00-141.00   0.50    0.28    --  -98.50 -80.00  79.98   58
 51  ω   -121.00 -95.00   0.50    0.28    --  -98.50 -83.00   8.44   52
 52  ω    -83.00 -58.00   0.50    0.28    --  -98.50 -83.00 145.88   50
 53  ω    -65.00  39.00   0.50    0.28    --  -37.97  57.00 150.00  208
 54  ω     -7.00  18.00   0.50    0.28    --  -37.97  57.00  90.00   50
 55  ω    -52.00 -12.00   0.50    0.28    --  -37.97  57.00  90.00   80
 56  ω    -53.00  19.00   0.50    0.28    --  -37.97  68.00  13.00  144
 57  ω   -102.00 -77.00   0.50    0.28    --  -98.50  68.00  13.00   50
 58  ω   -119.00 -94.00   0.50    0.28    --  -98.50 -81.00-116.39   50
 59  ω      9.00  34.00   0.50    0.07    --    0.00 -68.00-120.00   50
 60  ω    -79.00  -6.00   0.50    0.28    --  -37.97 -77.00-150.00  146
 61  ω    -34.00  -9.00   0.50    0.28    --   37.97 -68.00-120.00   50
 62  ω     38.00  74.00   0.50    0.28    --  112.45 -68.00-120.00   72
 63  ω     84.00 110.00   0.50    0.28    --  112.45 -68.00-120.00   52
 64  ω     45.00 115.00   0.50    0.28    --  112.45-111.00-150.00  140
 65  ω     30.00 113.00   0.50    0.28    --  112.45-111.00   0.00  166
 66  ω     79.00 112.00   0.50    0.28    --  112.45-111.00 150.00   66
 67  ω     35.00  70.00   0.50    0.28    --  112.45-111.00 150.00   70
 68  ω   -121.00 -58.00   0.50    0.28    --  -98.50 -81.00 -56.21  126
 69  ω   -174.00 -58.00   0.50    0.28    --  -98.50 -81.00 -70.21  232
 70  ω   -165.00-139.00   0.50    0.28    --  -98.50 -81.00 -56.21   52
 71  ω    -84.00 -59.00   0.50    0.28    --  -98.50 -81.00-116.39   50
 72  ω    -83.00 -58.00   0.50    0.28    --  -98.50 -83.00   8.44   50
 73  ω   -169.00-143.00   0.50    0.28    --  -98.50 -83.00 145.88   52
 74  ω   -128.00-103.00   0.50    0.28    --  -98.50 -83.00 145.88   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1202954000
_diffrn_orient_matrix_UB_12      0.0382534000
_diffrn_orient_matrix_UB_13      -0.1361217000
_diffrn_orient_matrix_UB_21      0.1002139000
_diffrn_orient_matrix_UB_22      -0.0516554000
_diffrn_orient_matrix_UB_23      -0.0819779000
_diffrn_orient_matrix_UB_31      -0.1830192000
_diffrn_orient_matrix_UB_32      -0.0534254000
_diffrn_orient_matrix_UB_33      -0.0181924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                4178
_reflns_number_total             4507
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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         0.127
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1826 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.043
_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)+(0.0610P)²+0.0534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1018
_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:
 C9(H9), C8(H8), C5(H5), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C10(H10A,H10B), C7(H7A,H7B), C14(H14A,H14B), C6(H6A,H6B),
 C1(H1A,H1B), C15(H15A,H15B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C23(H23), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.4369(3) 0.41783(10) 0.27014(18) 0.0660(5) Uani 1 1 d . . . . .
C20 C 0.3204(4) 0.38252(14) 0.1625(3) 0.0630(6) Uani 1 1 d . . . . .
O1 O 1.1376(4) 0.95487(10) 0.2975(3) 0.0931(8) Uani 1 1 d . . . . .
O4 O 0.0699(4) 0.31663(13) 0.2311(3) 0.0975(8) Uani 1 1 d . . . . .
C9 C 1.0488(3) 0.69311(11) 0.2407(2) 0.0440(4) Uani 1 1 d . . . . .
H9 H 1.1740 0.6767 0.3128 0.053 Uiso 1 1 calc R . . . .
C8 C 0.8609(3) 0.68974(12) 0.2982(2) 0.0461(4) Uani 1 1 d . . . . .
H8 H 0.7383 0.7030 0.2210 0.055 Uiso 1 1 calc R . . . .
O3 O 0.2816(5) 0.40179(14) 0.0451(2) 0.1143(11) Uani 1 1 d . . . . .
C21 C 0.2352(4) 0.31292(14) 0.2062(3) 0.0617(6) Uani 1 1 d . . . . .
C5 C 1.0806(3) 0.77164(11) 0.2034(2) 0.0488(5) Uani 1 1 d . . . . .
H5 H 0.9492 0.7862 0.1351 0.059 Uiso 1 1 calc R . . . .
C13 C 0.8188(3) 0.61197(12) 0.3420(2) 0.0446(4) Uani 1 1 d . . . . .
C11 C 0.9137(4) 0.57280(12) 0.1310(2) 0.0553(5) Uani 1 1 d . . . . .
H11 H 0.9117 0.5368 0.0660 0.066 Uiso 1 1 calc R . . . .
C12 C 0.8290(4) 0.55730(11) 0.2306(2) 0.0480(5) Uani 1 1 d . . . . .
C17 C 0.7366(4) 0.48294(13) 0.2390(3) 0.0591(6) Uani 1 1 d . . . . .
H17A H 0.7344 0.4551 0.1570 0.071 Uiso 1 1 calc R . . . .
H17B H 0.8235 0.4573 0.3196 0.071 Uiso 1 1 calc R . . . .
C16 C 0.5168(4) 0.48957(12) 0.2495(3) 0.0584(6) Uani 1 1 d . . . . .
H16 H 0.4258 0.5113 0.1641 0.070 Uiso 1 1 calc R . . . .
C4 C 1.1125(4) 0.82438(12) 0.3250(3) 0.0535(5) Uani 1 1 d . . . . .
C10 C 1.0124(4) 0.64370(13) 0.1150(2) 0.0547(5) Uani 1 1 d . . . . .
H10A H 0.9233 0.6686 0.0342 0.066 Uiso 1 1 calc R . . . .
H10B H 1.1453 0.6344 0.0983 0.066 Uiso 1 1 calc R . . . .
C24 C 0.3776(5) 0.11661(14) 0.2421(3) 0.0680(7) Uani 1 1 d . . . . .
H24 H 0.3258 0.0740 0.2688 0.082 Uiso 1 1 calc R . . . .
C19 C 0.9789(4) 0.58939(14) 0.4804(2) 0.0542(5) Uani 1 1 d . . . . .
H19A H 1.1179 0.5985 0.4759 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.9633 0.5387 0.4963 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.9552 0.6170 0.5549 0.081 Uiso 1 1 calc GR . . . .
C3 C 1.1628(4) 0.89391(14) 0.2616(3) 0.0660(6) Uani 1 1 d . . . . .
C7 C 0.8757(4) 0.74672(13) 0.4127(3) 0.0612(6) Uani 1 1 d . . . . .
H7A H 0.7458 0.7465 0.4366 0.073 Uiso 1 1 calc R . . . .
H7B H 0.9868 0.7327 0.4949 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5963(4) 0.61035(13) 0.3572(3) 0.0584(6) Uani 1 1 d . . . . .
H14A H 0.5960 0.6389 0.4379 0.070 Uiso 1 1 calc R . . . .
H14B H 0.5017 0.6336 0.2765 0.070 Uiso 1 1 calc R . . . .
C25 C 0.5556(5) 0.11398(15) 0.1983(3) 0.0685(7) Uani 1 1 d . . . . .
C23 C 0.2770(4) 0.18117(14) 0.2463(3) 0.0613(6) Uani 1 1 d . . . . .
H23 H 0.1575 0.1818 0.2751 0.074 Uiso 1 1 calc R . . . .
C26 C 0.6322(5) 0.17926(18) 0.1637(3) 0.0763(8) Uani 1 1 d . . . . .
H26 H 0.7531 0.1790 0.1364 0.092 Uiso 1 1 calc R . . . .
C22 C 0.3524(4) 0.24555(13) 0.2078(2) 0.0531(5) Uani 1 1 d . . . . .
C6 C 0.9176(5) 0.82378(13) 0.3722(3) 0.0665(7) Uani 1 1 d . . . . .
H6A H 0.7990 0.8410 0.2978 0.080 Uiso 1 1 calc R . . . .
H6B H 0.9367 0.8559 0.4511 0.080 Uiso 1 1 calc R . . . .
C27 C 0.5340(4) 0.24357(14) 0.1687(3) 0.0664(6) Uani 1 1 d . . . . .
H27 H 0.5892 0.2864 0.1457 0.080 Uiso 1 1 calc R . . . .
C18 C 1.3103(4) 0.80866(16) 0.4458(3) 0.0698(7) Uani 1 1 d . . . . .
H18A H 1.3041 0.7601 0.4785 0.105 Uiso 1 1 calc GR . . . .
H18B H 1.3187 0.8423 0.5200 0.105 Uiso 1 1 calc GR . . . .
H18C H 1.4314 0.8139 0.4145 0.105 Uiso 1 1 calc GR . . . .
C1 C 1.2528(5) 0.79088(14) 0.1389(3) 0.0659(7) Uani 1 1 d . . . . .
H1A H 1.2186 0.7741 0.0436 0.079 Uiso 1 1 calc R . . . .
H1B H 1.3860 0.7703 0.1918 0.079 Uiso 1 1 calc R . . . .
C15 C 0.5121(4) 0.53504(14) 0.3721(3) 0.0625(6) Uani 1 1 d . . . . .
H15A H 0.5971 0.5126 0.4572 0.075 Uiso 1 1 calc R . . . .
H15B H 0.3699 0.5387 0.3767 0.075 Uiso 1 1 calc R . . . .
C2 C 1.2570(5) 0.87397(15) 0.1464(4) 0.0758(8) Uani 1 1 d . . . . .
H2A H 1.3993 0.8918 0.1679 0.091 Uiso 1 1 calc R . . . .
H2B H 1.1751 0.8947 0.0587 0.091 Uiso 1 1 calc R . . . .
C28 C 0.6614(7) 0.04348(19) 0.1881(4) 0.0981(11) Uani 1 1 d . . . . .
H28A H 0.6698 0.0145 0.2687 0.147 Uiso 1 1 calc GR . . . .
H28B H 0.7997 0.0528 0.1827 0.147 Uiso 1 1 calc GR . . . .
H28C H 0.5824 0.0179 0.1064 0.147 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
O2 C20 1.306(3) . ?
O2 C16 1.465(3) . ?
C20 O3 1.190(3) . ?
C20 C21 1.522(3) . ?
O1 C3 1.208(3) . ?
O4 C21 1.208(3) . ?
C9 H9 0.9800 . ?
C9 C8 1.536(3) . ?
C9 C5 1.527(3) . ?
C9 C10 1.521(3) . ?
C8 H8 0.9800 . ?
C8 C13 1.551(3) . ?
C8 C7 1.543(3) . ?
C21 C22 1.467(4) . ?
C5 H5 0.9800 . ?
C5 C4 1.530(3) . ?
C5 C1 1.526(3) . ?
C13 C12 1.526(3) . ?
C13 C19 1.543(3) . ?
C13 C14 1.543(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.324(3) . ?
C11 C10 1.495(3) . ?
C12 C17 1.517(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.513(4) . ?
C16 H16 0.9800 . ?
C16 C15 1.503(4) . ?
C4 C3 1.515(4) . ?
C4 C6 1.517(3) . ?
C4 C18 1.538(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C24 C23 1.375(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 C2 1.523(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.527(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(3) . ?
C25 C26 1.393(4) . ?
C25 C28 1.499(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(4) . ?
C22 C27 1.387(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C27 H27 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.534(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C20 O2 C16 118.99(19) . . ?
O2 C20 C21 111.2(2) . . ?
O3 C20 O2 125.3(2) . . ?
O3 C20 C21 123.4(2) . . ?
C8 C9 H9 108.9 . . ?
C5 C9 H9 108.9 . . ?
C5 C9 C8 108.77(16) . . ?
C10 C9 H9 108.9 . . ?
C10 C9 C8 110.15(18) . . ?
C10 C9 C5 111.19(17) . . ?
C9 C8 H8 106.1 . . ?
C9 C8 C13 112.61(16) . . ?
C9 C8 C7 112.22(17) . . ?
C13 C8 H8 106.1 . . ?
C7 C8 H8 106.1 . . ?
C7 C8 C13 113.08(18) . . ?
O4 C21 C20 117.3(3) . . ?
O4 C21 C22 124.5(2) . . ?
C22 C21 C20 118.1(2) . . ?
C9 C5 H5 105.7 . . ?
C9 C5 C4 113.65(18) . . ?
C4 C5 H5 105.7 . . ?
C1 C5 C9 120.29(19) . . ?
C1 C5 H5 105.7 . . ?
C1 C5 C4 104.57(19) . . ?
C12 C13 C8 110.38(16) . . ?
C12 C13 C19 108.44(18) . . ?
C12 C13 C14 108.49(18) . . ?
C19 C13 C8 111.76(18) . . ?
C19 C13 C14 109.69(18) . . ?
C14 C13 C8 108.03(17) . . ?
C12 C11 H11 117.5 . . ?
C12 C11 C10 125.02(19) . . ?
C10 C11 H11 117.5 . . ?
C11 C12 C13 122.7(2) . . ?
C11 C12 C17 120.76(19) . . ?
C17 C12 C13 116.56(18) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 C12 110.66(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
O2 C16 C17 110.0(2) . . ?
O2 C16 H16 109.6 . . ?
O2 C16 C15 106.7(2) . . ?
C17 C16 H16 109.6 . . ?
C15 C16 C17 111.2(2) . . ?
C15 C16 H16 109.6 . . ?
C5 C4 C18 113.44(19) . . ?
C3 C4 C5 101.24(19) . . ?
C3 C4 C6 117.3(2) . . ?
C3 C4 C18 104.3(2) . . ?
C6 C4 C5 108.63(19) . . ?
C6 C4 C18 111.6(2) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 C9 113.56(17) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C3 C4 126.3(3) . . ?
O1 C3 C2 125.4(3) . . ?
C4 C3 C2 108.2(2) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 C8 114.1(2) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.13(19) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C28 121.0(3) . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C23 C22 C21 119.2(2) . . ?
C27 C22 C21 122.1(2) . . ?
C27 C22 C23 118.7(2) . . ?
C4 C6 C7 109.57(19) . . ?
C4 C6 H6A 109.8 . . ?
C4 C6 H6B 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C1 H1A 111.3 . . ?
C5 C1 H1B 111.3 . . ?
C5 C1 C2 102.5(2) . . ?
H1A C1 H1B 109.2 . . ?
C2 C1 H1A 111.3 . . ?
C2 C1 H1B 111.3 . . ?
C16 C15 C14 109.1(2) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C3 C2 C1 105.9(2) . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.714
