# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_exp_4797
_database_code_depnum_ccdc_archive 'CCDC 1820073'
_audit_update_record             
;
2018-09-05 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;
_audit_creation_date             2018-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C39 H44 O3), C H2 O2'
_chemical_formula_sum            'C79 H90 O8'
_chemical_formula_weight         1167.50
_chemical_absolute_configuration rmad
_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
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                   20.7367(6)
_cell_length_b                   19.2582(5)
_cell_length_c                   8.3754(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3344.73(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1910
_cell_measurement_theta_min      4.5910
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8862
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.810
_diffrn_reflns_theta_min         4.264
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  -2.00   1.00    2.50    --   36.10 -57.00  30.00   26
  2  ω      8.00  49.00   1.00    2.50    --   36.10 -57.00  30.00   41
  3  ω     67.00  93.00   1.00    2.50    --   36.10-139.00   6.00   26
  4  ω     40.00 113.00   1.00    4.00    --  108.00-111.00-120.00   73
  5  ω     23.00  53.00   1.00    2.50    --   36.10 -57.00-180.00   30
  6  ω    124.00 177.00   1.00    4.00    --  108.00  50.00-150.00   53
  7  ω    100.00 169.00   1.00    4.00    --  108.00 111.00-120.00   69
  8  ω    102.00 127.00   1.00    4.00    --  108.00 111.00 -90.00   25
  9  ω     93.00 118.00   1.00    4.00    --  108.00  50.00-150.00   25
 10  ω    113.00 149.00   1.00    4.00    --  108.00 111.00  30.00   36
 11  ω    146.00 176.00   1.00    4.00    --  108.00 111.00  90.00   30
 12  ω     45.00  90.00   1.00    2.50    --   36.10  57.00 120.00   45
 13  ω     37.00  70.00   1.00    4.00    --  108.00 -25.00 150.00   33
 14  ω     25.00  90.00   1.00    2.50    --   36.10  57.00 -30.00   65
 15  ω    -27.00   6.00   1.00    2.50    --   36.10 -57.00-180.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0590702000
_diffrn_orient_matrix_UB_12      -0.0066267000
_diffrn_orient_matrix_UB_13      0.1106426000
_diffrn_orient_matrix_UB_21      -0.0450290000
_diffrn_orient_matrix_UB_22      0.0134889000
_diffrn_orient_matrix_UB_23      -0.1428625000
_diffrn_orient_matrix_UB_31      -0.0027481000
_diffrn_orient_matrix_UB_32      -0.0785790000
_diffrn_orient_matrix_UB_33      -0.0338173000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.514
_reflns_Friedel_fraction_full    0.686
_reflns_Friedel_fraction_max     0.650
_reflns_number_gt                4781
_reflns_number_total             5467
_reflns_odcompleteness_completeness 99.56
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.733
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.8(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.030
_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)+(0.0775P)²+0.1268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1284
_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. Others
 Fixed Sof: H40A(0.5) H40B(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C29(H29), C31(H31), C10(H10), C4(H4), C17(H17), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C33(H33A,H33B), C32(H32A,H32B), C40(H40A,H40B)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C20(H20), C11(H11)
3.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C36(H36A,H36B,
 H36C), C22(H22A,H22B,H22C), C39(H39A,H39B,H39C)
;
_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
O0AA O 0.40998(10) 0.45963(11) 0.4055(3) 0.0413(6) Uani 1 1 d . . . . .
O41 O 0.14651(11) 0.54151(12) 0.2601(4) 0.0455(6) Uani 1 1 d . . . . .
O39 O 0.25707(13) 0.38489(14) 0.9721(3) 0.0481(6) Uani 1 1 d . . . . .
C7 C 0.31252(15) 0.26748(15) 0.4325(4) 0.0306(6) Uani 1 1 d . . . . .
C9 C 0.34117(14) 0.32998(14) 0.5193(4) 0.0274(6) Uani 1 1 d . . . . .
H9 H 0.374350 0.350166 0.450092 0.033 Uiso 1 1 calc R . . . .
C26 C 0.36919(14) 0.50403(15) 0.4232(4) 0.0295(6) Uani 1 1 d . . . . .
C16 C 0.29080(13) 0.38543(15) 0.5499(4) 0.0272(6) Uani 1 1 d . . . . .
C29 C 0.34527(14) 0.63609(15) 0.2640(4) 0.0290(6) Uani 1 1 d . . . . .
H29 H 0.370961 0.604772 0.197240 0.035 Uiso 1 1 calc R . . . .
C31 C 0.35504(14) 0.71048(15) 0.1993(4) 0.0293(6) Uani 1 1 d . . . . .
H31 H 0.330328 0.741866 0.268110 0.035 Uiso 1 1 calc R . . . .
C14 C 0.29154(16) 0.38852(16) 0.8535(4) 0.0334(7) Uani 1 1 d . . . . .
C34 C 0.25415(14) 0.62095(16) 0.0736(4) 0.0316(7) Uani 1 1 d . . . . .
C23 C 0.29997(14) 0.49310(15) 0.3756(4) 0.0277(6) Uani 1 1 d . . . . .
C12 C 0.36346(16) 0.39313(16) 0.8720(4) 0.0329(7) Uani 1 1 d . . . . .
C10 C 0.37536(14) 0.30008(15) 0.6689(4) 0.0288(6) Uani 1 1 d . . . . .
H10 H 0.343255 0.273224 0.728563 0.035 Uiso 1 1 calc R . . . .
C4 C 0.42937(15) 0.24921(16) 0.6182(4) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.460472 0.275279 0.553676 0.038 Uiso 1 1 calc R . . . .
C28 C 0.37076(14) 0.63053(16) 0.4323(4) 0.0316(7) Uani 1 1 d . . . . .
H28 H 0.377830 0.671551 0.488172 0.038 Uiso 1 1 calc R . . . .
C25 C 0.19401(14) 0.51308(16) 0.3113(4) 0.0331(7) Uani 1 1 d . . . . .
C24 C 0.26060(14) 0.54108(15) 0.3131(4) 0.0292(6) Uani 1 1 d . . . . .
C27 C 0.38371(15) 0.57155(17) 0.5056(4) 0.0344(7) Uani 1 1 d . . . . .
C17 C 0.26646(13) 0.42235(15) 0.4020(4) 0.0282(6) Uani 1 1 d . . . . .
H17 H 0.275638 0.392861 0.309438 0.034 Uiso 1 1 calc R . . . .
C8 C 0.25061(16) 0.25266(18) 0.4281(4) 0.0356(7) Uani 1 1 d . . . . .
C30 C 0.27341(14) 0.61291(15) 0.2497(4) 0.0281(6) Uani 1 1 d . . . . .
H30 H 0.247303 0.645528 0.312011 0.034 Uiso 1 1 calc R . . . .
C2 C 0.46505(15) 0.22044(16) 0.7618(4) 0.0348(7) Uani 1 1 d . . . . .
C20 C 0.20171(15) 0.43974(16) 0.6944(4) 0.0351(7) Uani 1 1 d . . . . .
H20 H 0.185343 0.453176 0.793015 0.042 Uiso 1 1 calc R . . . .
C37 C 0.42530(15) 0.73252(17) 0.2092(4) 0.0366(7) Uani 1 1 d . . . . .
C15 C 0.26393(14) 0.40215(15) 0.6919(4) 0.0310(7) Uani 1 1 d . . . . .
C18 C 0.19344(14) 0.44212(15) 0.3974(4) 0.0330(7) Uani 1 1 d . . . . .
C11 C 0.40114(15) 0.35447(16) 0.7793(4) 0.0327(7) Uani 1 1 d . . . . .
H11 H 0.445476 0.361553 0.783193 0.039 Uiso 1 1 calc R . . . .
C5 C 0.40234(16) 0.19057(16) 0.5139(4) 0.0346(7) Uani 1 1 d . . . . .
H5A H 0.437719 0.162410 0.474601 0.041 Uiso 1 1 calc R . . . .
H5B H 0.374796 0.161089 0.578467 0.041 Uiso 1 1 calc R . . . .
C6 C 0.36380(16) 0.21825(17) 0.3727(4) 0.0354(7) Uani 1 1 d . . . . .
H6A H 0.392300 0.242320 0.299370 0.043 Uiso 1 1 calc R . . . .
H6B H 0.343815 0.179983 0.315884 0.043 Uiso 1 1 calc R . . . .
C19 C 0.16753(14) 0.45565(16) 0.5644(5) 0.0372(8) Uani 1 1 d . . . . .
C3 C 0.42597(18) 0.18946(19) 0.8946(4) 0.0424(8) Uani 1 1 d . . . . .
H3A H 0.400929 0.225193 0.945051 0.064 Uiso 1 1 calc GR . . . .
H3B H 0.454314 0.168736 0.971723 0.064 Uiso 1 1 calc GR . . . .
H3C H 0.397661 0.154621 0.852113 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.25902(15) 0.69499(17) 0.0182(4) 0.0356(7) Uani 1 1 d . . . . .
H33A H 0.231918 0.724371 0.084146 0.043 Uiso 1 1 calc R . . . .
H33B H 0.244191 0.698594 -0.091317 0.043 Uiso 1 1 calc R . . . .
C32 C 0.32918(15) 0.71910(18) 0.0296(4) 0.0356(7) Uani 1 1 d . . . . .
H32A H 0.355456 0.692202 -0.043620 0.043 Uiso 1 1 calc R . . . .
H32B H 0.332027 0.767521 -0.001511 0.043 Uiso 1 1 calc R . . . .
C1 C 0.52879(17) 0.22216(19) 0.7680(6) 0.0456(9) Uani 1 1 d . . . . .
C21 C 0.15029(16) 0.39144(18) 0.3063(5) 0.0454(9) Uani 1 1 d . . . . .
H21A H 0.109407 0.412952 0.285226 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.143840 0.350376 0.369269 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.170534 0.379171 0.207149 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.2418(2) 0.5690(2) -0.0232(5) 0.0474(9) Uani 1 1 d . . . . .
C13 C 0.38742(19) 0.4396(2) 1.0033(5) 0.0480(9) Uani 1 1 d . . . . .
H13A H 0.369661 0.485288 0.989830 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.433627 0.442091 0.999163 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.374273 0.421199 1.104670 0.072 Uiso 1 1 calc GR . . . .
C38 C 0.4412(2) 0.7947(2) 0.2630(6) 0.0528(10) Uani 1 1 d . . . . .
C36 C 0.47516(17) 0.6822(2) 0.1483(5) 0.0492(10) Uani 1 1 d . . . . .
H36A H 0.478814 0.643943 0.221137 0.074 Uiso 1 1 calc GR . . . .
H36B H 0.516034 0.705341 0.139825 0.074 Uiso 1 1 calc GR . . . .
H36C H 0.462410 0.665362 0.045183 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.10019(18) 0.4861(2) 0.5799(6) 0.0575(11) Uani 1 1 d . . . . .
H22A H 0.069146 0.453387 0.540293 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.097558 0.528252 0.519004 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.091352 0.495930 0.690104 0.086 Uiso 1 1 calc GR . . . .
C39 C 0.4151(2) 0.5657(2) 0.6660(5) 0.0576(11) Uani 1 1 d . . . . .
H39A H 0.387830 0.539528 0.736331 0.086 Uiso 1 1 calc GR . . . .
H39B H 0.421725 0.611341 0.709394 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.455906 0.542658 0.655250 0.086 Uiso 1 1 calc GR . . . .
C40 C 0.000000 0.500000 0.0911(10) 0.076(2) Uani 1 2 d S T P . .
H40A H -0.028030 0.472713 0.159395 0.091 Uiso 0.5 1 calc R . . . .
H40B H 0.028030 0.527288 0.159395 0.091 Uiso 0.5 1 calc R . . . .
H35A H 0.235(2) 0.513(2) 0.010(5) 0.053(11) Uiso 1 1 d . . . . .
H1A H 0.5558(17) 0.2012(19) 0.864(5) 0.039(10) Uiso 1 1 d . . . . .
H1B H 0.553(2) 0.245(2) 0.681(6) 0.054(12) Uiso 1 1 d . . . . .
H35B H 0.2274(19) 0.581(2) -0.127(5) 0.049(11) Uiso 1 1 d . . . . .
H38A H 0.488(2) 0.810(2) 0.248(6) 0.061(13) Uiso 1 1 d . . . . .
H38B H 0.412(2) 0.820(2) 0.300(6) 0.059(14) Uiso 1 1 d . . . . .
H8A H 0.2184(16) 0.2826(18) 0.474(4) 0.030(9) Uiso 1 1 d . . . . .
H8B H 0.234(2) 0.209(2) 0.378(6) 0.065(13) Uiso 1 1 d . . . . .
O1 O 0.04683(12) 0.44422(12) -0.0232(3) 0.0416(6) Uani 1 1 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
O0AA C26 1.212(4) . ?
O41 C25 1.206(4) . ?
O39 C14 1.226(4) . ?
C7 C9 1.526(4) . ?
C7 C8 1.316(4) . ?
C7 C6 1.510(4) . ?
C9 H9 0.9800 . ?
C9 C16 1.516(4) . ?
C9 C10 1.551(4) . ?
C26 C23 1.505(4) . ?
C26 C27 1.503(4) . ?
C16 C17 1.514(4) . ?
C16 C15 1.353(4) . ?
C29 H29 0.9800 . ?
C29 C31 1.545(4) . ?
C29 C28 1.509(4) . ?
C29 C30 1.560(4) . ?
C31 H31 0.9800 . ?
C31 C37 1.520(4) . ?
C31 C32 1.528(4) . ?
C14 C12 1.502(4) . ?
C14 C15 1.493(5) . ?
C34 C30 1.535(4) . ?
C34 C33 1.503(4) . ?
C34 C35 1.313(5) . ?
C23 C24 1.339(4) . ?
C23 C17 1.545(4) . ?
C12 C11 1.330(4) . ?
C12 C13 1.503(5) . ?
C10 H10 0.9800 . ?
C10 C4 1.547(4) . ?
C10 C11 1.496(4) . ?
C4 H4 0.9800 . ?
C4 C2 1.517(5) . ?
C4 C5 1.534(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.319(5) . ?
C25 C24 1.483(4) . ?
C25 C18 1.545(4) . ?
C24 C30 1.506(4) . ?
C27 C39 1.497(5) . ?
C17 H17 0.9800 . ?
C17 C18 1.562(4) . ?
C8 H8A 0.96(3) . ?
C8 H8B 0.99(5) . ?
C30 H30 0.9800 . ?
C2 C3 1.500(5) . ?
C2 C1 1.323(5) . ?
C20 H20 0.9300 . ?
C20 C15 1.479(4) . ?
C20 C19 1.334(5) . ?
C37 C38 1.321(5) . ?
C37 C36 1.505(5) . ?
C18 C19 1.521(5) . ?
C18 C21 1.528(4) . ?
C11 H11 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.524(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 C22 1.520(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.530(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C1 H1A 1.06(4) . ?
C1 H1B 0.99(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C35 H35A 1.12(4) . ?
C35 H35B 0.95(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C38 H38A 1.03(4) . ?
C38 H38B 0.83(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 O1 1.736(5) . ?
C40 O1 1.736(5) 2_565 ?

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
C8 C7 C9 124.3(3) . . ?
C8 C7 C6 122.8(3) . . ?
C6 C7 C9 112.3(3) . . ?
C7 C9 H9 107.7 . . ?
C7 C9 C10 105.7(2) . . ?
C16 C9 C7 111.6(2) . . ?
C16 C9 H9 107.7 . . ?
C16 C9 C10 116.1(2) . . ?
C10 C9 H9 107.7 . . ?
O0AA C26 C23 122.3(3) . . ?
O0AA C26 C27 121.8(3) . . ?
C27 C26 C23 115.7(2) . . ?
C17 C16 C9 115.0(3) . . ?
C15 C16 C9 126.9(3) . . ?
C15 C16 C17 118.0(3) . . ?
C31 C29 H29 107.4 . . ?
C31 C29 C30 111.3(2) . . ?
C28 C29 H29 107.4 . . ?
C28 C29 C31 110.4(3) . . ?
C28 C29 C30 112.7(3) . . ?
C30 C29 H29 107.4 . . ?
C29 C31 H31 107.3 . . ?
C37 C31 C29 111.4(2) . . ?
C37 C31 H31 107.3 . . ?
C37 C31 C32 110.9(3) . . ?
C32 C31 C29 112.4(3) . . ?
C32 C31 H31 107.3 . . ?
O39 C14 C12 119.9(3) . . ?
O39 C14 C15 121.4(3) . . ?
C15 C14 C12 117.6(3) . . ?
C33 C34 C30 112.0(3) . . ?
C35 C34 C30 124.6(3) . . ?
C35 C34 C33 123.0(3) . . ?
C26 C23 C17 121.0(2) . . ?
C24 C23 C26 126.0(3) . . ?
C24 C23 C17 113.0(3) . . ?
C14 C12 C13 116.0(3) . . ?
C11 C12 C14 119.4(3) . . ?
C11 C12 C13 124.5(3) . . ?
C9 C10 H10 107.3 . . ?
C4 C10 C9 110.1(2) . . ?
C4 C10 H10 107.3 . . ?
C11 C10 C9 113.8(2) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C4 110.7(2) . . ?
C10 C4 H4 107.7 . . ?
C2 C4 C10 111.5(3) . . ?
C2 C4 H4 107.7 . . ?
C2 C4 C5 111.2(3) . . ?
C5 C4 C10 111.0(3) . . ?
C5 C4 H4 107.7 . . ?
C29 C28 H28 117.7 . . ?
C27 C28 C29 124.6(3) . . ?
C27 C28 H28 117.7 . . ?
O41 C25 C24 126.8(3) . . ?
O41 C25 C18 124.2(3) . . ?
C24 C25 C18 108.9(2) . . ?
C23 C24 C25 108.7(3) . . ?
C23 C24 C30 131.6(3) . . ?
C25 C24 C30 119.7(3) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 C39 124.8(3) . . ?
C39 C27 C26 115.8(3) . . ?
C16 C17 C23 112.4(2) . . ?
C16 C17 H17 108.1 . . ?
C16 C17 C18 117.3(3) . . ?
C23 C17 H17 108.1 . . ?
C23 C17 C18 102.6(2) . . ?
C18 C17 H17 108.1 . . ?
C7 C8 H8A 122(2) . . ?
C7 C8 H8B 122(3) . . ?
H8A C8 H8B 116(3) . . ?
C29 C30 H30 107.7 . . ?
C34 C30 C29 107.1(2) . . ?
C34 C30 H30 107.7 . . ?
C24 C30 C29 113.8(2) . . ?
C24 C30 C34 112.7(3) . . ?
C24 C30 H30 107.7 . . ?
C3 C2 C4 118.0(3) . . ?
C1 C2 C4 120.6(4) . . ?
C1 C2 C3 121.4(4) . . ?
C15 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
C19 C20 C15 124.4(3) . . ?
C38 C37 C31 120.7(3) . . ?
C38 C37 C36 121.8(3) . . ?
C36 C37 C31 117.4(3) . . ?
C16 C15 C14 126.7(3) . . ?
C16 C15 C20 119.2(3) . . ?
C20 C15 C14 114.1(3) . . ?
C25 C18 C17 102.7(2) . . ?
C19 C18 C25 106.3(3) . . ?
C19 C18 C17 111.2(3) . . ?
C19 C18 C21 111.2(3) . . ?
C21 C18 C25 109.6(3) . . ?
C21 C18 C17 115.1(3) . . ?
C12 C11 C10 122.9(3) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C7 C6 C5 109.3(3) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 C22 120.5(4) . . ?
C22 C19 C18 118.0(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C34 C33 C32 109.4(3) . . ?
H33A C33 H33B 108.2 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C31 C32 C33 111.0(3) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C2 C1 H1A 123(2) . . ?
C2 C1 H1B 119(3) . . ?
H1A C1 H1B 118(3) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 C35 H35A 127(2) . . ?
C34 C35 H35B 117(2) . . ?
H35A C35 H35B 115(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C37 C38 H38A 117(3) . . ?
C37 C38 H38B 118(3) . . ?
H38A C38 H38B 124(4) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C39 H39A 109.5 . . ?
C27 C39 H39B 109.5 . . ?
C27 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H40A C40 H40B 107.8 . . ?
O1 C40 H40A 109.0 2_565 . ?
O1 C40 H40A 109.0 . . ?
O1 C40 H40B 109.0 . . ?
O1 C40 H40B 109.0 2_565 . ?
O1 C40 O1 113.1(5) 2_565 . ?

_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_exp_4971
_database_code_depnum_ccdc_archive 'CCDC 1820076'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;
_audit_creation_date             2018-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'Dimericursone B'
_chemical_formula_moiety         '2(C39 H42 O3), C4 H8 O2'
_chemical_formula_sum            'C82 H92 O8'
_chemical_formula_weight         1205.55
_chemical_absolute_configuration rmad
_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                   9.8979(3)
_cell_length_b                   22.3751(8)
_cell_length_c                   16.4276(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.896(3)
_cell_angle_gamma                90
_cell_volume                     3499.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5010
_cell_measurement_theta_min      4.6450
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15730
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.790
_diffrn_reflns_theta_min         3.951
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 104.00   1.00    1.00    --   36.14  57.00 -30.00   84
  2  ω     54.00  80.00   1.00    1.00    --   36.14  57.00   0.00   26
  3  ω      9.00  52.00   1.00    1.00    --   36.14 -19.00 120.00   43
  4  ω     99.00 125.00   1.00    2.50    --  108.00 -50.00 150.00   26
  5  ω     99.00 162.00   1.00    2.50    --  108.00  50.00  90.00   63
  6  ω    122.00 147.00   1.00    2.50    --  108.00  63.00  30.00   25
  7  ω     78.00 178.00   1.00    2.50    --  108.00  25.00   0.00  100
  8  ω     67.00  99.00   1.00    1.00    --   36.14  57.00-180.00   32
  9  ω     20.00  52.00   1.00    1.00    --   36.14  57.00-180.00   32
 10  ω     23.00  64.00   1.00    1.00    --   36.14  77.00-180.00   41
 11  ω     45.00 122.00   1.00    2.50    --  108.00 -50.00   0.00   77
 12  ω     44.00  99.00   1.00    2.50    --  108.00 -63.00 -60.00   55
 13  ω     38.00  76.00   1.00    2.50    --  108.00-111.00 -30.00   38
 14  ω     15.00  47.00   1.00    1.00    --   36.14 -57.00 -90.00   32
 15  ω     40.00  89.00   1.00    2.50    --  108.00 -50.00 150.00   49
 16  ω     38.00 133.00   1.00    2.50    --  108.00 -91.00 150.00   95
 17  ω     19.00  88.00   1.00    1.00    --   36.14-125.00  60.00   69
 18  ω    -14.00  12.00   1.00    1.00    --   36.14 -57.00 -90.00   26
 19  ω     26.00  77.00   1.00    1.00    --   36.14 -99.00-150.00   51
 20  ω    -27.00  57.00   1.00    1.00    --   36.14 -38.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0477791000
_diffrn_orient_matrix_UB_12      0.0635929000
_diffrn_orient_matrix_UB_13      0.0152283000
_diffrn_orient_matrix_UB_21      0.1510329000
_diffrn_orient_matrix_UB_22      0.0230337000
_diffrn_orient_matrix_UB_23      0.0121945000
_diffrn_orient_matrix_UB_31      -0.0336185000
_diffrn_orient_matrix_UB_32      0.0130088000
_diffrn_orient_matrix_UB_33      -0.0954410000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.579
_reflns_Friedel_fraction_full    0.634
_reflns_Friedel_fraction_max     0.599
_reflns_number_gt                9425
_reflns_number_total             10882
_reflns_odcompleteness_completeness 99.83
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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, 2008)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3021 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         10882
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.031
_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)+(0.0731P)²+0.1843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H34A,H34B} of C34A, {H6BA,H6BB} of C6B, {H33B,H33C} of
  C33B, {H5BA,H5BB} of C5B, {H2A,H2B} of C2, {H9AA,H9AB} of C9A, {H8AA,H8AB} of
  C8A
 At 1.5 times of:
  All C(H,H,H) groups, {H37B,H38C} of C38B, {H2AA,H2AB} of C2A, {H1BA,H1BB}
  of C1B
2. Restrained distances
 C38A-H38A
 1 with sigma of 0.02
 C2A-H2AA
 1 with sigma of 0.02
 C38B-H37B
 1 with sigma of 0.02
 C38B-H38C
 1 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C17A(H17A), C9B(H9B), C8B(H8B), C5A(H5A), C19B(H19B), C6A(H6A), C35A(H35A),
 C4B(H4B), C32B(H32B), C4A(H4A)
3.b Secondary CH2 refined with riding coordinates:
 C33B(H33B,H33C), C34A(H34A,H34B), C6B(H6BA,H6BB), C5B(H5BA,H5BB), C9A(H9AA,
 H9AB), C8A(H8AA,H8AB), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C28A(H28A), C28B(H28B), C15B(H15B), C21B(H21B), C22A(H22A),
 C33A(H33A), C34B(H34C)
3.d Idealised Me refined as rotating group:
 C36A(H36A,H36B,H36C), C16A(H16A,H16B,H16C), C24A(H24A,H24B,H24C), C31B(H31D,
 H31E,H31F), C36B(H36D,H36E,H36F), C16B(H16D,H16E,H16F), C31A(H31A,H31B,H31C),
 C24B(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C4(H4C,H4D,H4E), C39B(H39D,H39E,
 H39F), C25B(H25D,H25E,H25F), C2B(H2BA,H2BB,H2BC), C39A(H39A,H39B,H39C),
 C1A(H1AA,H1AB,H1AC), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2A O 0.5894(3) 0.22543(13) 0.86843(17) 0.0585(6) Uani 1 1 d . . . . .
O1B O 0.5635(3) 0.23667(12) 1.19975(16) 0.0584(6) Uani 1 1 d . . . . .
O1A O 0.7986(3) 0.34904(13) 0.61798(19) 0.0686(8) Uani 1 1 d . . . . .
O3B O 0.6426(3) 0.02124(16) 1.4301(2) 0.0817(10) Uani 1 1 d . . . . .
O2B O 0.1692(3) 0.24668(16) 1.4002(3) 0.0869(11) Uani 1 1 d . . . . .
C20A C 0.6122(3) 0.36399(14) 0.86512(19) 0.0393(6) Uani 1 1 d . . . . .
C11B C 0.3689(3) 0.26427(15) 1.3465(2) 0.0440(7) Uani 1 1 d . . . . .
O2 O 0.3528(4) 0.3098(2) 0.5982(3) 0.0958(12) Uani 1 1 d . . . . .
O3A O 0.8435(4) 0.44894(18) 1.0311(2) 0.0954(12) Uani 1 1 d . . . . .
C21A C 0.7302(3) 0.39260(15) 0.9117(2) 0.0442(7) Uani 1 1 d . . . . .
C13B C 0.5576(3) 0.24632(14) 1.2712(2) 0.0417(7) Uani 1 1 d . . . . .
C14A C 0.6945(3) 0.28399(14) 0.78155(19) 0.0398(6) Uani 1 1 d . . . . .
C12B C 0.4279(3) 0.23137(14) 1.29661(19) 0.0394(6) Uani 1 1 d . . . . .
C27A C 0.4941(3) 0.32818(15) 0.9724(2) 0.0451(7) Uani 1 1 d . . . . .
C17A C 0.6155(3) 0.34339(14) 0.77751(19) 0.0385(6) Uani 1 1 d . . . . .
H17A H 0.518476 0.337375 0.743258 0.046 Uiso 1 1 calc R . . . .
C12A C 0.8377(4) 0.21403(15) 0.8925(2) 0.0472(7) Uani 1 1 d . . . . .
O1 O 0.2226(4) 0.2382(2) 0.6321(3) 0.0993(12) Uani 1 1 d . . . . .
C13A C 0.6953(3) 0.23860(14) 0.84857(19) 0.0424(7) Uani 1 1 d . . . . .
C23B C 0.4518(3) 0.12203(14) 1.2669(2) 0.0397(6) Uani 1 1 d . . . . .
C19A C 0.7552(4) 0.33773(16) 0.6785(2) 0.0476(7) Uani 1 1 d . . . . .
C27B C 0.7418(4) 0.05607(16) 1.3275(2) 0.0493(8) Uani 1 1 d . . . . .
C26A C 0.4887(3) 0.34829(14) 0.89254(19) 0.0413(6) Uani 1 1 d . . . . .
C26B C 0.6284(4) 0.05360(16) 1.3678(2) 0.0495(8) Uani 1 1 d . . . . .
C14B C 0.6793(3) 0.26739(15) 1.3398(2) 0.0464(7) Uani 1 1 d . . . . .
C9B C 0.5373(4) 0.35402(15) 1.3672(2) 0.0446(7) Uani 1 1 d . . . . .
H9B H 0.511184 0.363238 1.306573 0.053 Uiso 1 1 calc R . . . .
C35B C 0.3699(4) 0.11479(16) 1.1069(2) 0.0552(9) Uani 1 1 d . . . . .
C30B C 0.4850(4) 0.11067(13) 1.1873(2) 0.0438(7) Uani 1 1 d . . . . .
C15A C 0.7624(3) 0.27906(15) 0.72144(19) 0.0424(7) Uani 1 1 d . . . . .
C11A C 0.9073(4) 0.18522(15) 0.8468(2) 0.0495(8) Uani 1 1 d . . . . .
H11A H 0.998273 0.172697 0.873450 0.059 Uiso 1 1 calc R . . . .
C8B C 0.4076(3) 0.32466(15) 1.3869(2) 0.0436(7) Uani 1 1 d . . . . .
H8B H 0.430470 0.319057 1.448356 0.052 Uiso 1 1 calc R . . . .
C32A C 0.3480(3) 0.35165(17) 0.8282(2) 0.0494(8) Uani 1 1 d . . . . .
C28A C 0.6145(4) 0.32832(18) 1.0435(2) 0.0533(8) Uani 1 1 d . . . . .
H28A H 0.611915 0.300551 1.085127 0.064 Uiso 1 1 calc R . . . .
C17B C 0.2504(4) 0.23020(19) 1.3620(3) 0.0594(10) Uani 1 1 d . . . . .
C28B C 0.7338(4) 0.07696(16) 1.2493(2) 0.0495(8) Uani 1 1 d . . . . .
H28B H 0.819851 0.078947 1.236790 0.059 Uiso 1 1 calc R . . . .
C22B C 0.5061(4) 0.09482(15) 1.3434(2) 0.0448(7) Uani 1 1 d . . . . .
C23A C 0.8158(4) 0.41539(16) 0.7864(2) 0.0498(8) Uani 1 1 d . . . . .
C18A C 0.6914(3) 0.38415(15) 0.7269(2) 0.0428(7) Uani 1 1 d . . . . .
C5A C 0.8488(4) 0.17139(15) 0.7544(2) 0.0501(8) Uani 1 1 d . . . . .
H5A H 0.753898 0.155386 0.746592 0.060 Uiso 1 1 calc R . . . .
C15B C 0.6649(4) 0.31489(16) 1.3853(2) 0.0492(8) Uani 1 1 d . . . . .
H15B H 0.739436 0.324532 1.431720 0.059 Uiso 1 1 calc R . . . .
C20B C 0.3117(5) 0.1280(2) 1.4002(3) 0.0637(10) Uani 1 1 d . . . . .
C21B C 0.4334(4) 0.10036(19) 1.4089(3) 0.0592(9) Uani 1 1 d . . . . .
H21B H 0.475768 0.083110 1.461142 0.071 Uiso 1 1 calc R . . . .
C29A C 0.7331(4) 0.36241(19) 1.0607(2) 0.0563(9) Uani 1 1 d . . . . .
C19B C 0.3481(3) 0.17311(15) 1.2660(2) 0.0443(7) Uani 1 1 d . . . . .
H19B H 0.290807 0.178945 1.207618 0.053 Uiso 1 1 calc R . . . .
C7A C 0.7663(5) 0.20628(18) 0.6056(2) 0.0585(9) Uani 1 1 d . . . . .
C6A C 0.8362(4) 0.22698(15) 0.6954(2) 0.0455(7) Uani 1 1 d . . . . .
H6A H 0.931722 0.239903 0.697418 0.055 Uiso 1 1 calc R . . . .
C30A C 0.7664(4) 0.40644(18) 1.0033(2) 0.0576(9) Uani 1 1 d . . . . .
C22A C 0.8310(4) 0.41617(16) 0.8692(2) 0.0510(8) Uani 1 1 d . . . . .
H22A H 0.912814 0.433182 0.903131 0.061 Uiso 1 1 calc R . . . .
C35A C 0.3621(4) 0.29928(18) 0.9877(3) 0.0562(9) Uani 1 1 d . . . . .
H35A H 0.395161 0.267363 1.029278 0.067 Uiso 1 1 calc R . . . .
C36A C 0.3171(4) 0.4030(2) 0.7671(3) 0.0605(10) Uani 1 1 d . . . . .
H36A H 0.317530 0.439634 0.797617 0.091 Uiso 1 1 calc GR . . . .
H36B H 0.226567 0.397430 0.727615 0.091 Uiso 1 1 calc GR . . . .
H36C H 0.387614 0.404838 0.736993 0.091 Uiso 1 1 calc GR . . . .
C7B C 0.2881(4) 0.36963(18) 1.3627(3) 0.0578(9) Uani 1 1 d . . . . .
C18B C 0.2480(4) 0.16670(18) 1.3240(3) 0.0576(10) Uani 1 1 d . . . . .
C4B C 0.5736(4) 0.41421(16) 1.4157(2) 0.0525(8) Uani 1 1 d . . . . .
H4B H 0.601236 0.404849 1.476298 0.063 Uiso 1 1 calc R . . . .
C3 C 0.2383(5) 0.2895(3) 0.5958(3) 0.0821(15) Uani 1 1 d . . . . .
C29B C 0.6174(4) 0.09661(14) 1.1820(2) 0.0469(7) Uani 1 1 d . . . . .
C37A C 0.2796(4) 0.3429(2) 1.0275(3) 0.0678(11) Uani 1 1 d . . . . .
C16A C 0.8880(5) 0.2238(2) 0.9873(2) 0.0678(11) Uani 1 1 d . . . . .
H16A H 0.903427 0.265631 0.998833 0.102 Uiso 1 1 calc GR . . . .
H16B H 0.974215 0.202372 1.009875 0.102 Uiso 1 1 calc GR . . . .
H16C H 0.818211 0.209415 1.013155 0.102 Uiso 1 1 calc GR . . . .
C33A C 0.2493(4) 0.3131(2) 0.8352(3) 0.0641(10) Uani 1 1 d . . . . .
H33A H 0.162230 0.313226 0.795168 0.077 Uiso 1 1 calc R . . . .
C10A C 0.6409(5) 0.2239(2) 0.5599(3) 0.0715(12) Uani 1 1 d . . . . .
C3B C 0.6979(6) 0.4447(2) 1.3959(3) 0.0725(12) Uani 1 1 d . . . . .
C32B C 0.6527(5) 0.10307(18) 1.0971(3) 0.0592(9) Uani 1 1 d . . . . .
H32B H 0.744946 0.122450 1.110002 0.071 Uiso 1 1 calc R . . . .
C34B C 0.4029(6) 0.1311(2) 1.0368(3) 0.0696(12) Uani 1 1 d . . . . .
H34C H 0.332318 0.133458 0.986185 0.083 Uiso 1 1 calc R . . . .
C24A C 0.5971(4) 0.42884(18) 0.6668(3) 0.0585(9) Uani 1 1 d . . . . .
H24A H 0.514597 0.408730 0.633708 0.088 Uiso 1 1 calc GR . . . .
H24B H 0.647346 0.445665 0.629953 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.570097 0.460153 0.699142 0.088 Uiso 1 1 calc GR . . . .
C31B C 0.8782(4) 0.0299(2) 1.3806(3) 0.0726(12) Uani 1 1 d . . . . .
H31D H 0.911160 0.052916 1.431601 0.109 Uiso 1 1 calc GR . . . .
H31E H 0.946992 0.030993 1.349287 0.109 Uiso 1 1 calc GR . . . .
H31F H 0.863181 -0.010676 1.394845 0.109 Uiso 1 1 calc GR . . . .
C36B C 0.2277(4) 0.0900(2) 1.1040(3) 0.0708(12) Uani 1 1 d . . . . .
H36D H 0.232266 0.069592 1.156064 0.106 Uiso 1 1 calc GR . . . .
H36E H 0.198923 0.062553 1.057602 0.106 Uiso 1 1 calc GR . . . .
H36F H 0.161116 0.122140 1.096529 0.106 Uiso 1 1 calc GR . . . .
C33B C 0.5506(6) 0.1457(2) 1.0374(3) 0.0720(12) Uani 1 1 d . . . . .
H33B H 0.571967 0.186585 1.055981 0.086 Uiso 1 1 calc R . . . .
H33C H 0.561026 0.141951 0.980608 0.086 Uiso 1 1 calc R . . . .
C10B C 0.1776(5) 0.3644(3) 1.2975(4) 0.0881(17) Uani 1 1 d . . . . .
C4A C 0.9368(6) 0.12236(19) 0.7266(3) 0.0735(13) Uani 1 1 d . . . . .
H4A H 1.028350 0.139879 0.728611 0.088 Uiso 1 1 calc R . . . .
C37B C 0.6702(7) 0.0431(2) 1.0582(3) 0.0788(14) Uani 1 1 d . . . . .
C16B C 0.8123(4) 0.2320(2) 1.3515(3) 0.0747(12) Uani 1 1 d . . . . .
H16D H 0.795968 0.191289 1.364778 0.112 Uiso 1 1 calc GR . . . .
H16E H 0.884776 0.248889 1.396850 0.112 Uiso 1 1 calc GR . . . .
H16F H 0.840932 0.233089 1.300182 0.112 Uiso 1 1 calc GR . . . .
C34A C 0.2777(5) 0.2692(2) 0.9074(3) 0.0702(11) Uani 1 1 d . . . . .
H34A H 0.329367 0.235274 0.894717 0.084 Uiso 1 1 calc R . . . .
H34B H 0.189497 0.254819 0.914916 0.084 Uiso 1 1 calc R . . . .
C6B C 0.3196(5) 0.4251(2) 1.4153(3) 0.0699(12) Uani 1 1 d . . . . .
H6BA H 0.338110 0.414909 1.474750 0.084 Uiso 1 1 calc R . . . .
H6BB H 0.239360 0.451796 1.400479 0.084 Uiso 1 1 calc R . . . .
C5B C 0.4479(5) 0.45597(19) 1.3995(3) 0.0717(12) Uani 1 1 d . . . . .
H5BA H 0.424895 0.469923 1.341453 0.086 Uiso 1 1 calc R . . . .
H5BB H 0.472153 0.490517 1.436337 0.086 Uiso 1 1 calc R . . . .
C31A C 0.8397(6) 0.3586(3) 1.1462(3) 0.0915(17) Uani 1 1 d . . . . .
H31A H 0.835301 0.394298 1.177841 0.137 Uiso 1 1 calc GR . . . .
H31B H 0.932161 0.354631 1.138713 0.137 Uiso 1 1 calc GR . . . .
H31C H 0.819471 0.324564 1.176378 0.137 Uiso 1 1 calc GR . . . .
C24B C 0.0977(4) 0.1487(2) 1.2777(4) 0.0829(16) Uani 1 1 d . . . . .
H24D H 0.039677 0.151415 1.315763 0.124 Uiso 1 1 calc GR . . . .
H24E H 0.096946 0.108397 1.257594 0.124 Uiso 1 1 calc GR . . . .
H24F H 0.061972 0.175056 1.230543 0.124 Uiso 1 1 calc GR . . . .
C3A C 0.9633(10) 0.0690(2) 0.7850(4) 0.113(3) Uani 1 1 d . . . . .
C25A C 0.9169(5) 0.4484(2) 0.7489(4) 0.0806(14) Uani 1 1 d . . . . .
H25A H 0.950696 0.421998 0.712836 0.121 Uiso 1 1 calc GR . . . .
H25B H 0.994592 0.462662 0.793510 0.121 Uiso 1 1 calc GR . . . .
H25C H 0.869749 0.481741 0.716358 0.121 Uiso 1 1 calc GR . . . .
C9A C 0.8675(8) 0.1039(2) 0.6342(3) 0.0949(18) Uani 1 1 d . . . . .
H9AA H 0.925998 0.074504 0.616608 0.114 Uiso 1 1 calc R . . . .
H9AB H 0.776931 0.085687 0.630025 0.114 Uiso 1 1 calc R . . . .
C8A C 0.8481(6) 0.1583(2) 0.5756(3) 0.0768(13) Uani 1 1 d . . . . .
H8AA H 0.939224 0.173792 0.574785 0.092 Uiso 1 1 calc R . . . .
H8AB H 0.798342 0.146516 0.518416 0.092 Uiso 1 1 calc R . . . .
C4 C 0.1031(6) 0.3192(4) 0.5542(4) 0.105(2) Uani 1 1 d . . . . .
H4C H 0.115954 0.345840 0.511088 0.158 Uiso 1 1 calc GR . . . .
H4D H 0.071556 0.341445 0.595462 0.158 Uiso 1 1 calc GR . . . .
H4E H 0.034316 0.289520 0.528989 0.158 Uiso 1 1 calc GR . . . .
C39B C 0.5484(8) 0.0017(3) 1.0375(5) 0.109(2) Uani 1 1 d . . . . .
H39D H 0.511959 -0.002277 1.085672 0.163 Uiso 1 1 calc GR . . . .
H39E H 0.577912 -0.036721 1.022764 0.163 Uiso 1 1 calc GR . . . .
H39F H 0.476586 0.017325 0.990539 0.163 Uiso 1 1 calc GR . . . .
C25B C 0.2350(7) 0.1214(3) 1.4676(4) 0.105(2) Uani 1 1 d . . . . .
H25D H 0.285935 0.094504 1.510680 0.158 Uiso 1 1 calc GR . . . .
H25E H 0.142592 0.105751 1.442613 0.158 Uiso 1 1 calc GR . . . .
H25F H 0.227691 0.159722 1.492307 0.158 Uiso 1 1 calc GR . . . .
C1B C 0.8138(8) 0.4574(4) 1.4586(6) 0.114(2) Uani 1 1 d . . . . .
H1BA H 0.829(10) 0.445(5) 1.517(6) 0.171 Uiso 1 1 d R . . . .
H1BB H 0.884(10) 0.476(5) 1.451(6) 0.171 Uiso 1 1 d R . . . .
C38A C 0.1468(6) 0.3573(4) 0.9936(5) 0.107(2) Uani 1 1 d D . . . .
C2B C 0.6877(9) 0.4603(4) 1.3071(5) 0.122(3) Uani 1 1 d . . . . .
H2BA H 0.693507 0.424537 1.275873 0.183 Uiso 1 1 calc GR . . . .
H2BB H 0.763397 0.486615 1.305224 0.183 Uiso 1 1 calc GR . . . .
H2BC H 0.599653 0.479800 1.282368 0.183 Uiso 1 1 calc GR . . . .
C39A C 0.3562(8) 0.3715(4) 1.1085(4) 0.111(2) Uani 1 1 d . . . . .
H39A H 0.396846 0.341208 1.149212 0.167 Uiso 1 1 calc GR . . . .
H39B H 0.292020 0.395213 1.129417 0.167 Uiso 1 1 calc GR . . . .
H39C H 0.429255 0.396667 1.099351 0.167 Uiso 1 1 calc GR . . . .
C1A C 0.8386(14) 0.0394(3) 0.8004(5) 0.174(5) Uani 1 1 d . . . . .
H1AA H 0.796980 0.065283 0.833410 0.260 Uiso 1 1 calc GR . . . .
H1AB H 0.866767 0.002703 0.830577 0.260 Uiso 1 1 calc GR . . . .
H1AC H 0.771435 0.031032 0.747272 0.260 Uiso 1 1 calc GR . . . .
C1 C 0.3228(11) 0.1514(5) 0.7084(7) 0.157(4) Uani 1 1 d . . . . .
H1A H 0.259803 0.128475 0.664751 0.236 Uiso 1 1 calc GR . . . .
H1B H 0.280437 0.158463 0.753569 0.236 Uiso 1 1 calc GR . . . .
H1C H 0.408968 0.129714 0.729770 0.236 Uiso 1 1 calc GR . . . .
C2A C 1.0983(15) 0.0517(4) 0.8208(6) 0.166(5) Uani 1 1 d D . . . .
H2AA H 1.160(11) 0.075(6) 0.793(8) 0.248 Uiso 1 1 d DR . . . .
H2AB H 1.116(14) 0.016(7) 0.847(8) 0.248 Uiso 1 1 d R . . . .
C2 C 0.3518(7) 0.2079(4) 0.6740(6) 0.128(3) Uani 1 1 d . . . . .
H2A H 0.406265 0.201084 0.633994 0.153 Uiso 1 1 calc R . . . .
H2B H 0.406966 0.232856 0.719342 0.153 Uiso 1 1 calc R . . . .
C38B C 0.8015(11) 0.0307(5) 1.0487(6) 0.146(3) Uani 1 1 d D . . . .
H37B H 0.740(11) 0.044(6) 0.990(4) 0.219 Uiso 1 1 d DR . . . .
H38C H 0.799(12) -0.009(3) 1.020(7) 0.219 Uiso 1 1 d DR . . . .
H10C H 0.147(6) 0.330(3) 1.261(3) 0.085(15) Uiso 1 1 d . . . . .
H10D H 0.109(6) 0.401(3) 1.283(3) 0.088(16) Uiso 1 1 d . . . . .
H10A H 0.592(5) 0.204(2) 0.501(3) 0.075(14) Uiso 1 1 d . . . . .
H38A H 0.089(8) 0.345(4) 0.934(3) 0.16(3) Uiso 1 1 d D . . . .
H10B H 0.577(5) 0.255(2) 0.579(3) 0.074(14) Uiso 1 1 d . . . . .
H38B H 0.102(6) 0.395(3) 1.025(4) 0.104(18) Uiso 1 1 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
O2A C13A 1.216(4) . ?
O1B C13B 1.211(4) . ?
O1A C19A 1.213(4) . ?
O3B C26B 1.229(5) . ?
O2B C17B 1.206(5) . ?
C20A C21A 1.367(4) . ?
C20A C17A 1.520(4) . ?
C20A C26A 1.457(4) . ?
C11B C12B 1.348(4) . ?
C11B C8B 1.508(4) . ?
C11B C17B 1.478(5) . ?
O2 C3 1.212(6) . ?
O3A C30A 1.226(5) . ?
C21A C30A 1.481(5) . ?
C21A C22A 1.464(5) . ?
C13B C12B 1.492(4) . ?
C13B C14B 1.483(5) . ?
C14A C17A 1.535(4) . ?
C14A C13A 1.496(4) . ?
C14A C15A 1.342(4) . ?
C12B C19B 1.536(4) . ?
C27A C26A 1.374(5) . ?
C27A C28A 1.421(5) . ?
C27A C35A 1.539(5) . ?
C17A C18A 1.559(4) . ?
C12A C13A 1.501(4) . ?
C12A C11A 1.318(5) . ?
C12A C16A 1.514(5) . ?
O1 C3 1.322(7) . ?
O1 C2 1.446(8) . ?
C23B C30B 1.456(5) . ?
C23B C22B 1.367(5) . ?
C23B C19B 1.533(4) . ?
C19A C15A 1.483(5) . ?
C19A C18A 1.545(5) . ?
C27B C26B 1.452(5) . ?
C27B C28B 1.349(5) . ?
C27B C31B 1.511(5) . ?
C26A C32A 1.502(4) . ?
C26B C22B 1.487(5) . ?
C14B C15B 1.329(5) . ?
C14B C16B 1.503(5) . ?
C9B C8B 1.553(5) . ?
C9B C15B 1.498(5) . ?
C9B C4B 1.556(4) . ?
C35B C30B 1.492(5) . ?
C35B C34B 1.330(6) . ?
C35B C36B 1.501(6) . ?
C30B C29B 1.373(5) . ?
C15A C6A 1.499(5) . ?
C11A C5A 1.501(5) . ?
C8B C7B 1.521(5) . ?
C32A C36A 1.501(5) . ?
C32A C33A 1.332(6) . ?
C28A C29A 1.363(6) . ?
C17B C18B 1.549(5) . ?
C28B C29B 1.430(5) . ?
C22B C21B 1.454(5) . ?
C23A C18A 1.517(5) . ?
C23A C22A 1.325(5) . ?
C23A C25A 1.506(5) . ?
C18A C24A 1.530(4) . ?
C5A C6A 1.562(5) . ?
C5A C4A 1.545(5) . ?
C20B C21B 1.327(6) . ?
C20B C18B 1.511(7) . ?
C20B C25B 1.512(6) . ?
C29A C30A 1.462(6) . ?
C29A C31A 1.511(5) . ?
C19B C18B 1.559(5) . ?
C7A C6A 1.520(5) . ?
C7A C10A 1.323(7) . ?
C7A C8A 1.506(6) . ?
C35A C37A 1.529(6) . ?
C35A C34A 1.513(6) . ?
C7B C10B 1.310(6) . ?
C7B C6B 1.496(5) . ?
C18B C24B 1.527(5) . ?
C4B C3B 1.518(6) . ?
C4B C5B 1.520(6) . ?
C3 C4 1.482(8) . ?
C29B C32B 1.535(5) . ?
C37A C38A 1.319(7) . ?
C37A C39A 1.484(8) . ?
C33A C34A 1.505(7) . ?
C3B C1B 1.345(9) . ?
C3B C2B 1.477(8) . ?
C32B C33B 1.532(6) . ?
C32B C37B 1.515(6) . ?
C34B C33B 1.495(7) . ?
C4A C3A 1.508(6) . ?
C4A C9A 1.542(7) . ?
C37B C39B 1.484(9) . ?
C37B C38B 1.380(11) . ?
C6B C5B 1.529(7) . ?
C3A C1A 1.482(13) . ?
C3A C2A 1.361(14) . ?
C9A C8A 1.532(7) . ?
C1 C2 1.445(11) . ?

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
C21A C20A C17A 115.8(3) . . ?
C21A C20A C26A 126.9(3) . . ?
C26A C20A C17A 117.2(3) . . ?
C12B C11B C8B 131.1(3) . . ?
C12B C11B C17B 108.6(3) . . ?
C17B C11B C8B 120.3(3) . . ?
C20A C21A C30A 126.8(3) . . ?
C20A C21A C22A 119.4(3) . . ?
C22A C21A C30A 113.7(3) . . ?
O1B C13B C12B 120.3(3) . . ?
O1B C13B C14B 123.2(3) . . ?
C14B C13B C12B 116.2(3) . . ?
C13A C14A C17A 121.3(3) . . ?
C15A C14A C17A 113.0(3) . . ?
C15A C14A C13A 125.7(3) . . ?
C11B C12B C13B 126.6(3) . . ?
C11B C12B C19B 113.1(3) . . ?
C13B C12B C19B 120.2(3) . . ?
C26A C27A C28A 126.0(3) . . ?
C26A C27A C35A 118.7(3) . . ?
C28A C27A C35A 115.2(3) . . ?
C20A C17A C14A 111.4(2) . . ?
C20A C17A C18A 117.8(3) . . ?
C14A C17A C18A 102.4(2) . . ?
C13A C12A C16A 116.3(3) . . ?
C11A C12A C13A 118.3(3) . . ?
C11A C12A C16A 125.4(3) . . ?
C3 O1 C2 115.1(5) . . ?
O2A C13A C14A 122.1(3) . . ?
O2A C13A C12A 123.2(3) . . ?
C14A C13A C12A 114.7(3) . . ?
C30B C23B C19B 115.9(3) . . ?
C22B C23B C30B 128.3(3) . . ?
C22B C23B C19B 115.8(3) . . ?
O1A C19A C15A 126.4(3) . . ?
O1A C19A C18A 124.7(3) . . ?
C15A C19A C18A 108.9(3) . . ?
C26B C27B C31B 113.7(3) . . ?
C28B C27B C26B 126.6(3) . . ?
C28B C27B C31B 119.6(4) . . ?
C20A C26A C32A 117.7(3) . . ?
C27A C26A C20A 123.9(3) . . ?
C27A C26A C32A 118.3(3) . . ?
O3B C26B C27B 118.3(3) . . ?
O3B C26B C22B 119.3(4) . . ?
C27B C26B C22B 121.8(3) . . ?
C13B C14B C16B 115.5(3) . . ?
C15B C14B C13B 119.4(3) . . ?
C15B C14B C16B 125.1(3) . . ?
C8B C9B C4B 110.3(3) . . ?
C15B C9B C8B 114.3(3) . . ?
C15B C9B C4B 109.9(3) . . ?
C30B C35B C36B 119.1(3) . . ?
C34B C35B C30B 118.3(4) . . ?
C34B C35B C36B 121.6(4) . . ?
C23B C30B C35B 118.6(3) . . ?
C29B C30B C23B 123.4(3) . . ?
C29B C30B C35B 118.0(3) . . ?
C14A C15A C19A 108.0(3) . . ?
C14A C15A C6A 131.0(3) . . ?
C19A C15A C6A 121.1(3) . . ?
C12A C11A C5A 124.0(3) . . ?
C11B C8B C9B 114.3(3) . . ?
C11B C8B C7B 113.1(3) . . ?
C7B C8B C9B 107.1(3) . . ?
C36A C32A C26A 119.2(3) . . ?
C33A C32A C26A 117.9(3) . . ?
C33A C32A C36A 122.3(3) . . ?
C29A C28A C27A 130.7(3) . . ?
O2B C17B C11B 127.3(4) . . ?
O2B C17B C18B 123.4(4) . . ?
C11B C17B C18B 109.2(3) . . ?
C27B C28B C29B 131.8(3) . . ?
C23B C22B C26B 127.6(3) . . ?
C23B C22B C21B 119.5(3) . . ?
C21B C22B C26B 112.6(3) . . ?
C22A C23A C18A 120.7(3) . . ?
C22A C23A C25A 120.8(4) . . ?
C25A C23A C18A 118.4(4) . . ?
C19A C18A C17A 101.9(3) . . ?
C23A C18A C17A 110.5(3) . . ?
C23A C18A C19A 105.5(3) . . ?
C23A C18A C24A 111.0(3) . . ?
C24A C18A C17A 115.4(3) . . ?
C24A C18A C19A 111.7(3) . . ?
C11A C5A C6A 114.0(3) . . ?
C11A C5A C4A 110.6(3) . . ?
C4A C5A C6A 109.7(3) . . ?
C14B C15B C9B 124.8(3) . . ?
C21B C20B C18B 121.2(4) . . ?
C21B C20B C25B 120.0(5) . . ?
C18B C20B C25B 118.9(4) . . ?
C20B C21B C22B 125.4(4) . . ?
C28A C29A C30A 125.2(3) . . ?
C28A C29A C31A 120.3(4) . . ?
C30A C29A C31A 114.5(4) . . ?
C12B C19B C18B 103.5(3) . . ?
C23B C19B C12B 110.3(2) . . ?
C23B C19B C18B 117.5(3) . . ?
C10A C7A C6A 124.6(4) . . ?
C10A C7A C8A 122.1(4) . . ?
C8A C7A C6A 113.1(4) . . ?
C15A C6A C5A 113.8(3) . . ?
C15A C6A C7A 112.7(3) . . ?
C7A C6A C5A 107.3(3) . . ?
O3A C30A C21A 119.5(4) . . ?
O3A C30A C29A 120.6(4) . . ?
C29A C30A C21A 118.6(3) . . ?
C23A C22A C21A 125.7(3) . . ?
C37A C35A C27A 112.2(3) . . ?
C34A C35A C27A 109.6(3) . . ?
C34A C35A C37A 115.1(4) . . ?
C10B C7B C8B 124.8(4) . . ?
C10B C7B C6B 122.8(4) . . ?
C6B C7B C8B 111.9(3) . . ?
C17B C18B C19B 102.7(3) . . ?
C20B C18B C17B 103.6(3) . . ?
C20B C18B C19B 111.6(3) . . ?
C20B C18B C24B 113.0(4) . . ?
C24B C18B C17B 110.4(3) . . ?
C24B C18B C19B 114.5(4) . . ?
C3B C4B C9B 111.5(3) . . ?
C3B C4B C5B 111.0(4) . . ?
C5B C4B C9B 112.3(3) . . ?
O2 C3 O1 122.3(6) . . ?
O2 C3 C4 124.5(7) . . ?
O1 C3 C4 113.2(5) . . ?
C30B C29B C28B 127.1(3) . . ?
C30B C29B C32B 119.6(3) . . ?
C28B C29B C32B 113.3(3) . . ?
C38A C37A C35A 124.2(5) . . ?
C38A C37A C39A 118.6(6) . . ?
C39A C37A C35A 117.2(4) . . ?
C32A C33A C34A 120.5(3) . . ?
C1B C3B C4B 120.2(5) . . ?
C1B C3B C2B 121.3(6) . . ?
C2B C3B C4B 118.5(5) . . ?
C33B C32B C29B 111.4(3) . . ?
C37B C32B C29B 112.3(3) . . ?
C37B C32B C33B 114.3(4) . . ?
C35B C34B C33B 121.7(4) . . ?
C34B C33B C32B 109.9(3) . . ?
C3A C4A C5A 112.8(4) . . ?
C3A C4A C9A 111.5(4) . . ?
C9A C4A C5A 110.3(4) . . ?
C39B C37B C32B 118.1(5) . . ?
C38B C37B C32B 116.5(6) . . ?
C38B C37B C39B 125.4(6) . . ?
C33A C34A C35A 109.7(4) . . ?
C7B C6B C5B 109.2(4) . . ?
C4B C5B C6B 111.8(4) . . ?
C1A C3A C4A 117.0(7) . . ?
C2A C3A C4A 118.6(8) . . ?
C2A C3A C1A 124.3(7) . . ?
C8A C9A C4A 110.5(4) . . ?
C7A C8A C9A 110.3(4) . . ?
C1 C2 O1 110.6(7) . . ?

_olex2_date_sample_data_collection 1516521991.32
_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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.685
