# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_po290f2
_database_code_depnum_ccdc_archive 'CCDC 1452479'
_audit_update_record             
;
2016-02-10 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_audit_creation_date             2015-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H22 O2)'
_chemical_formula_sum            'C34 H44 O4'
_chemical_formula_weight         516.69
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7876(9)
_cell_length_b                   19.8876(14)
_cell_length_c                   12.1607(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.193(7)
_cell_angle_gamma                90
_cell_volume                     2843.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4690
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857  -38.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   26.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857  -99.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857   19.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857   38.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857   77.0000  120.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0576786000
_diffrn_orient_matrix_UB_12      0.0007031000
_diffrn_orient_matrix_UB_13      0.0129313000
_diffrn_orient_matrix_UB_21      0.0071710000
_diffrn_orient_matrix_UB_22      -0.0314896000
_diffrn_orient_matrix_UB_23      0.0270654000
_diffrn_orient_matrix_UB_31      0.0160696000
_diffrn_orient_matrix_UB_32      0.0167318000
_diffrn_orient_matrix_UB_33      0.0502370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3021
_reflns_number_total             6364
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.020
_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)+(0.0749P)²+0.5194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C24B)
3. Others
 Sof(H23C)=Sof(H23D)=Sof(H25C)=Sof(H25D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H25A)=Sof(H25B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C19(H19A,
 H19B), C20(H20A,H20B), C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B),
 C25(H25A,H25B), C25(H25C,H25D), C24B(H24C,H24D)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.40502(14) 0.14318(9) 0.70066(15) 0.0661(5) Uani 1 1 d . . . . .
O2 O 0.23240(16) 0.23322(10) 0.73162(14) 0.0686(5) Uani 1 1 d . . . . .
C1 C 0.3723(2) 0.18781(12) 0.61141(19) 0.0509(6) Uani 1 1 d . . . . .
C2 C 0.3638(2) 0.14642(14) 0.5048(2) 0.0685(8) Uani 1 1 d . . . . .
H2A H 0.4281 0.1162 0.5019 0.082 Uiso 1 1 calc R . . . .
H2B H 0.3599 0.1753 0.4404 0.082 Uiso 1 1 calc R . . . .
C3 C 0.2511(2) 0.10678(15) 0.5129(2) 0.0750(8) Uani 1 1 d . . . . .
H3A H 0.1933 0.1214 0.4572 0.090 Uiso 1 1 calc R . . . .
H3B H 0.2630 0.0588 0.5057 0.090 Uiso 1 1 calc R . . . .
C4 C 0.2191(2) 0.12504(14) 0.6287(2) 0.0653(7) Uani 1 1 d . . . . .
H4 H 0.1406 0.1140 0.6434 0.078 Uiso 1 1 calc R . . . .
C5 C 0.2455(2) 0.20012(13) 0.6291(2) 0.0552(6) Uani 1 1 d . . . . .
C6 C 0.1771(2) 0.24261(15) 0.5429(2) 0.0724(8) Uani 1 1 d . . . . .
H6A H 0.2184 0.2483 0.4774 0.087 Uiso 1 1 calc R . . . .
H6B H 0.1042 0.2219 0.5222 0.087 Uiso 1 1 calc R . . . .
C7 C 0.1617(3) 0.30852(17) 0.5986(3) 0.0976(11) Uani 1 1 d . . . . .
H7A H 0.2218 0.3397 0.5834 0.117 Uiso 1 1 calc R . . . .
H7B H 0.0888 0.3285 0.5752 0.117 Uiso 1 1 calc R . . . .
C8 C 0.1673(4) 0.29027(18) 0.7172(3) 0.1028(12) Uani 1 1 d . . . . .
H8A H 0.2011 0.3267 0.7614 0.123 Uiso 1 1 calc R . . . .
H8B H 0.0914 0.2821 0.7401 0.123 Uiso 1 1 calc R . . . .
C9 C 0.3090(3) 0.09752(14) 0.7138(3) 0.0745(9) Uani 1 1 d . . . . .
C10 C 0.3484(3) 0.02652(16) 0.6915(4) 0.1166(14) Uani 1 1 d . . . . .
H10A H 0.3851 0.0257 0.6236 0.175 Uiso 1 1 calc GR . . . .
H10B H 0.2840 -0.0031 0.6860 0.175 Uiso 1 1 calc GR . . . .
H10C H 0.4010 0.0121 0.7508 0.175 Uiso 1 1 calc GR . . . .
C11 C 0.2769(3) 0.10184(19) 0.8318(3) 0.1028(13) Uani 1 1 d . . . . .
H11A H 0.3425 0.0926 0.8809 0.154 Uiso 1 1 calc GR . . . .
H11B H 0.2185 0.0695 0.8434 0.154 Uiso 1 1 calc GR . . . .
H11C H 0.2493 0.1462 0.8459 0.154 Uiso 1 1 calc GR . . . .
C12 C 0.4494(2) 0.24775(12) 0.6167(2) 0.0492(6) Uani 1 1 d . . . . .
C13 C 0.5028(2) 0.26828(13) 0.7158(2) 0.0604(7) Uani 1 1 d . . . . .
H13 H 0.4934 0.2437 0.7795 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5705(2) 0.32542(15) 0.7208(3) 0.0748(9) Uani 1 1 d . . . . .
H14 H 0.6050 0.3392 0.7882 0.090 Uiso 1 1 calc R . . . .
C15 C 0.5872(2) 0.36131(15) 0.6290(3) 0.0751(9) Uani 1 1 d . . . . .
H15 H 0.6336 0.3992 0.6331 0.090 Uiso 1 1 calc R . . . .
C16 C 0.5355(3) 0.34166(15) 0.5306(3) 0.0760(8) Uani 1 1 d . . . . .
H16 H 0.5461 0.3662 0.4671 0.091 Uiso 1 1 calc R . . . .
C17 C 0.4677(2) 0.28526(14) 0.5252(2) 0.0636(7) Uani 1 1 d . . . . .
H17 H 0.4331 0.2722 0.4574 0.076 Uiso 1 1 calc R . . . .
O3 O 0.88828(14) 0.10404(8) 0.64326(13) 0.0598(5) Uani 1 1 d . . . . .
O4 O 0.71740(16) 0.01633(10) 0.69346(15) 0.0693(5) Uani 1 1 d . . . . .
C18 C 0.8974(2) 0.07214(13) 0.74931(19) 0.0537(6) Uani 1 1 d . . . . .
C19 C 0.9330(3) 0.12574(14) 0.8346(2) 0.0731(8) Uani 1 1 d . . . . .
H19A H 0.9950 0.1529 0.8108 0.088 Uiso 1 1 calc R . . . .
H19B H 0.9560 0.1057 0.9055 0.088 Uiso 1 1 calc R . . . .
C20 C 0.8228(3) 0.16800(15) 0.8404(3) 0.0818(9) Uani 1 1 d . . . . .
H20A H 0.7926 0.1644 0.9123 0.098 Uiso 1 1 calc R . . . .
H20B H 0.8361 0.2150 0.8241 0.098 Uiso 1 1 calc R . . . .
C21 C 0.7434(2) 0.13547(14) 0.7512(2) 0.0702(8) Uani 1 1 d . . . . .
H21 H 0.6629 0.1468 0.7554 0.084 Uiso 1 1 calc R . . . .
C22 C 0.7715(2) 0.06110(13) 0.7720(2) 0.0572(7) Uani 1 1 d . . . . .
C23 C 0.7482(2) 0.03185(16) 0.8832(2) 0.0741(8) Uani 1 1 d . . . . .
H23A H 0.8128 0.0059 0.9136 0.089 Uiso 0.854(7) 1 calc R . P A 1
H23B H 0.7321 0.0672 0.9348 0.089 Uiso 0.854(7) 1 calc R . P A 1
H23C H 0.8138 0.0372 0.9354 0.089 Uiso 0.146(7) 1 calc R . P A 2
H23D H 0.6834 0.0539 0.9124 0.089 Uiso 0.146(7) 1 calc R . P A 2
C24A C 0.6462(5) -0.0125(2) 0.8603(3) 0.0890(15) Uani 0.854(7) 1 d . . P A 1
H24A H 0.6469 -0.0502 0.9109 0.107 Uiso 0.854(7) 1 calc R . P A 1
H24B H 0.5758 0.0124 0.8642 0.107 Uiso 0.854(7) 1 calc R . P A 1
C25 C 0.6623(4) -0.0349(2) 0.7456(3) 0.1117(13) Uani 1 1 d . . . . .
H25A H 0.7076 -0.0757 0.7467 0.134 Uiso 0.854(7) 1 calc R . P A 1
H25B H 0.5892 -0.0442 0.7066 0.134 Uiso 0.854(7) 1 calc R . P A 1
H25C H 0.6694 -0.0773 0.7071 0.134 Uiso 0.146(7) 1 calc R . P A 2
H25D H 0.5822 -0.0247 0.7494 0.134 Uiso 0.146(7) 1 calc R . P A 2
C26 C 0.7886(2) 0.14840(14) 0.6384(2) 0.0686(8) Uani 1 1 d . . . . .
C27 C 0.7074(3) 0.12762(18) 0.5423(2) 0.0876(10) Uani 1 1 d . . . . .
H27A H 0.7461 0.1286 0.4756 0.131 Uiso 1 1 calc GR . . . .
H27B H 0.6442 0.1582 0.5359 0.131 Uiso 1 1 calc GR . . . .
H27C H 0.6802 0.0829 0.5544 0.131 Uiso 1 1 calc GR . . . .
C28 C 0.8300(3) 0.21912(15) 0.6179(3) 0.1003(11) Uani 1 1 d . . . . .
H28A H 0.8921 0.2297 0.6706 0.150 Uiso 1 1 calc GR . . . .
H28B H 0.7691 0.2504 0.6254 0.150 Uiso 1 1 calc GR . . . .
H28C H 0.8552 0.2220 0.5448 0.150 Uiso 1 1 calc GR . . . .
C29 C 0.96963(19) 0.01012(12) 0.74241(19) 0.0485(6) Uani 1 1 d . . . . .
C30 C 1.0274(2) -0.01842(14) 0.8343(2) 0.0622(7) Uani 1 1 d . . . . .
H30 H 1.0249 0.0023 0.9026 0.075 Uiso 1 1 calc R . . . .
C31 C 1.0884(2) -0.07699(15) 0.8255(3) 0.0710(8) Uani 1 1 d . . . . .
H31 H 1.1257 -0.0959 0.8881 0.085 Uiso 1 1 calc R . . . .
C32 C 1.0944(2) -0.10739(14) 0.7259(3) 0.0678(8) Uani 1 1 d . . . . .
H32 H 1.1366 -0.1466 0.7203 0.081 Uiso 1 1 calc R . . . .
C33 C 1.0383(2) -0.08032(13) 0.6342(2) 0.0626(7) Uani 1 1 d . . . . .
H33 H 1.0424 -0.1010 0.5660 0.075 Uiso 1 1 calc R . . . .
C34 C 0.9757(2) -0.02228(12) 0.6427(2) 0.0538(6) Uani 1 1 d . . . . .
H34 H 0.9367 -0.0046 0.5800 0.065 Uiso 1 1 calc R . . . .
C24B C 0.725(3) -0.0379(14) 0.863(2) 0.0890(15) Uani 0.146(7) 1 d . . P A 2
H24C H 0.6761 -0.0562 0.9169 0.107 Uiso 0.146(7) 1 calc R . P A 2
H24D H 0.7941 -0.0641 0.8639 0.107 Uiso 0.146(7) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.433(3) . ?
O1 C9 1.469(3) . ?
O2 C5 1.428(3) . ?
O2 C8 1.374(4) . ?
C1 C2 1.532(3) . ?
C1 C5 1.545(3) . ?
C1 C12 1.498(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.553(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.528(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.525(4) . ?
C4 C9 1.527(4) . ?
C5 C6 1.530(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.493(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.484(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.517(4) . ?
C9 C11 1.512(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.380(3) . ?
C12 C17 1.369(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9300 . ?
O3 C18 1.434(3) . ?
O3 C26 1.467(3) . ?
O4 C22 1.422(3) . ?
O4 C25 1.387(4) . ?
C18 C19 1.525(3) . ?
C18 C22 1.544(3) . ?
C18 C29 1.505(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.553(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.524(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.533(4) . ?
C21 C26 1.529(4) . ?
C22 C23 1.516(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 C24A 1.500(5) . ?
C23 C24B 1.43(3) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A C25 1.490(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C25 C24B 1.56(3) . ?
C26 C27 1.513(4) . ?
C26 C28 1.515(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.386(3) . ?
C29 C34 1.379(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.360(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C9 107.35(18) . . ?
C8 O2 C5 111.4(2) . . ?
O1 C1 C2 107.8(2) . . ?
O1 C1 C5 101.67(19) . . ?
O1 C1 C12 109.34(19) . . ?
C2 C1 C5 101.48(19) . . ?
C12 C1 C2 117.8(2) . . ?
C12 C1 C5 117.3(2) . . ?
C1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C1 C2 C3 102.9(2) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 C2 102.0(2) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C3 C4 H4 114.5 . . ?
C5 C4 C3 99.9(2) . . ?
C5 C4 H4 114.5 . . ?
C5 C4 C9 102.6(2) . . ?
C9 C4 C3 109.5(3) . . ?
C9 C4 H4 114.5 . . ?
O2 C5 C1 111.25(19) . . ?
O2 C5 C4 114.8(2) . . ?
O2 C5 C6 105.0(2) . . ?
C4 C5 C1 92.5(2) . . ?
C4 C5 C6 116.2(2) . . ?
C6 C5 C1 117.3(2) . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 C5 104.5(2) . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C6 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 C6 103.2(3) . . ?
C8 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
O2 C8 C7 108.1(3) . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O1 C9 C4 101.9(2) . . ?
O1 C9 C10 107.9(3) . . ?
O1 C9 C11 108.4(2) . . ?
C10 C9 C4 114.8(3) . . ?
C11 C9 C4 114.4(3) . . ?
C11 C9 C10 108.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 120.7(2) . . ?
C17 C12 C1 122.0(2) . . ?
C17 C12 C13 117.4(2) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 122.1(3) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C18 O3 C26 108.02(18) . . ?
C25 O4 C22 110.8(2) . . ?
O3 C18 C19 107.5(2) . . ?
O3 C18 C22 102.35(18) . . ?
O3 C18 C29 108.53(18) . . ?
C19 C18 C22 101.4(2) . . ?
C29 C18 C19 118.8(2) . . ?
C29 C18 C22 116.7(2) . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C18 C19 C20 102.7(2) . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C21 C20 C19 102.1(2) . . ?
C21 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
C20 C21 H21 114.3 . . ?
C20 C21 C22 100.2(2) . . ?
C20 C21 C26 109.3(3) . . ?
C22 C21 H21 114.3 . . ?
C26 C21 H21 114.3 . . ?
C26 C21 C22 103.0(2) . . ?
O4 C22 C18 111.01(19) . . ?
O4 C22 C21 114.3(2) . . ?
O4 C22 C23 104.9(2) . . ?
C21 C22 C18 91.9(2) . . ?
C23 C22 C18 117.0(2) . . ?
C23 C22 C21 117.8(2) . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
C22 C23 H23C 110.6 . . ?
C22 C23 H23D 110.6 . . ?
H23A C23 H23B 108.9 . . ?
H23C C23 H23D 108.8 . . ?
C24A C23 C22 104.8(2) . . ?
C24A C23 H23A 110.8 . . ?
C24A C23 H23B 110.8 . . ?
C24B C23 C22 105.5(10) . . ?
C24B C23 H23C 110.6 . . ?
C24B C23 H23D 110.6 . . ?
C23 C24A H24A 111.5 . . ?
C23 C24A H24B 111.5 . . ?
H24A C24A H24B 109.3 . . ?
C25 C24A C23 101.2(3) . . ?
C25 C24A H24A 111.5 . . ?
C25 C24A H24B 111.5 . . ?
O4 C25 C24A 107.7(3) . . ?
O4 C25 H25A 110.2 . . ?
O4 C25 H25B 110.2 . . ?
O4 C25 H25C 111.0 . . ?
O4 C25 H25D 111.0 . . ?
O4 C25 C24B 104.0(9) . . ?
C24A C25 H25A 110.2 . . ?
C24A C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
H25C C25 H25D 109.0 . . ?
C24B C25 H25C 111.0 . . ?
C24B C25 H25D 111.0 . . ?
O3 C26 C21 101.1(2) . . ?
O3 C26 C27 109.1(2) . . ?
O3 C26 C28 107.3(2) . . ?
C27 C26 C21 113.9(3) . . ?
C27 C26 C28 108.7(3) . . ?
C28 C26 C21 116.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C18 122.5(2) . . ?
C34 C29 C18 119.8(2) . . ?
C34 C29 C30 117.6(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C23 C24B C25 101.0(18) . . ?
C23 C24B H24C 111.6 . . ?
C23 C24B H24D 111.6 . . ?
C25 C24B H24C 111.6 . . ?
C25 C24B H24D 111.6 . . ?
H24C C24B H24D 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_po280f1
_database_code_depnum_ccdc_archive 'CCDC 1452480'
_audit_update_record             
;
2016-02-10 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C17 H22 O2)'
_chemical_formula_sum            'C68 H88 O8'
_chemical_formula_weight         1033.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1606(11)
_cell_length_b                   13.3348(5)
_cell_length_c                   23.8068(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.315(5)
_cell_angle_gamma                90
_cell_volume                     5774.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.5740
_cell_measurement_theta_min      3.8960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2240
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20535
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.885
_diffrn_reflns_theta_min         3.849
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00  -16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.2951  -57.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00   18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       53.2951 -125.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902  -25.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   64.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902   50.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
  6 omega   99.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       53.2951  125.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega  114.00  141.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902  178.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   66.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902  178.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega   99.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       53.2951  119.0000    4.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   99.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902  119.0000    4.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   64.00  163.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902   50.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
 12 omega   72.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega -140.00 -105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.2951  -99.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega -149.00  -79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.2951  -99.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega -142.00 -117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.2951  -57.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   32.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902 -111.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
 17 omega   27.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5902  -50.0000  150.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0449791000
_diffrn_orient_matrix_UB_12      0.0636964000
_diffrn_orient_matrix_UB_13      -0.0529821000
_diffrn_orient_matrix_UB_21      -0.0290100000
_diffrn_orient_matrix_UB_22      0.0641146000
_diffrn_orient_matrix_UB_23      0.0417757000
_diffrn_orient_matrix_UB_31      0.0656627000
_diffrn_orient_matrix_UB_32      0.0718647000
_diffrn_orient_matrix_UB_33      0.0097534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7150
_reflns_number_total             10461
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         10461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.020
_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)+(0.0546P)²+0.8995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1310
_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 Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B),
 C27(H27A,H27B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
  C63(H63), C64(H64), C65(H65), C66(H66), C67(H67)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C51(H51A,H51B,H51C), C34(H34A,H34B,H34C), C68(H68A,H68B,
 H68C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.23006(7) -0.34004(9) -0.03781(5) 0.0557(3) Uani 1 1 d . . . . .
O2 O 0.19247(7) -0.49679(9) 0.06896(5) 0.0581(3) Uani 1 1 d . . . . .
C1 C 0.20553(9) -0.34993(13) 0.01305(7) 0.0479(4) Uani 1 1 d . . . . .
C2 C 0.18487(10) -0.46421(13) 0.00994(7) 0.0497(4) Uani 1 1 d . . . . .
C3 C 0.24378(11) -0.50834(15) -0.01490(9) 0.0641(5) Uani 1 1 d . . . . .
H3A H 0.2749 -0.5561 0.0124 0.077 Uiso 1 1 calc R . . . .
H3B H 0.2213 -0.5409 -0.0527 0.077 Uiso 1 1 calc R . . . .
C4 C 0.28735(11) -0.41569(16) -0.02168(9) 0.0633(5) Uani 1 1 d . . . . .
C5 C 0.33466(11) -0.38006(17) 0.03937(10) 0.0728(6) Uani 1 1 d . . . . .
H5A H 0.3709 -0.3312 0.0364 0.087 Uiso 1 1 calc R . . . .
H5B H 0.3595 -0.4357 0.0637 0.087 Uiso 1 1 calc R . . . .
C6 C 0.27715(10) -0.33240(15) 0.06395(8) 0.0607(5) Uani 1 1 d . . . . .
H6A H 0.2760 -0.3656 0.0999 0.073 Uiso 1 1 calc R . . . .
H6B H 0.2865 -0.2614 0.0718 0.073 Uiso 1 1 calc R . . . .
C7 C 0.10662(10) -0.48436(14) -0.02978(8) 0.0581(5) Uani 1 1 d . . . . .
H7A H 0.1024 -0.4667 -0.0702 0.070 Uiso 1 1 calc R . . . .
H7B H 0.0727 -0.4426 -0.0173 0.070 Uiso 1 1 calc R . . . .
C8 C 0.08575(12) -0.59441(16) -0.02728(9) 0.0719(6) Uani 1 1 d . . . . .
H8A H 0.0346 -0.6043 -0.0504 0.086 Uiso 1 1 calc R . . . .
H8B H 0.1158 -0.6361 -0.0439 0.086 Uiso 1 1 calc R . . . .
C9 C 0.09746(12) -0.62399(17) 0.03608(10) 0.0769(6) Uani 1 1 d . . . . .
H9A H 0.0635 -0.5874 0.0513 0.092 Uiso 1 1 calc R . . . .
H9B H 0.0879 -0.6951 0.0382 0.092 Uiso 1 1 calc R . . . .
C10 C 0.17498(12) -0.60123(15) 0.07283(9) 0.0695(6) Uani 1 1 d . . . . .
H10A H 0.1816 -0.6183 0.1138 0.083 Uiso 1 1 calc R . . . .
H10B H 0.2085 -0.6422 0.0594 0.083 Uiso 1 1 calc R . . . .
C11 C 0.14461(10) -0.27753(13) 0.01042(8) 0.0486(4) Uani 1 1 d . . . . .
C12 C 0.11119(10) -0.22138(14) -0.03963(9) 0.0578(5) Uani 1 1 d . . . . .
H12 H 0.1268 -0.2278 -0.0727 0.069 Uiso 1 1 calc R . . . .
C13 C 0.05466(11) -0.15551(16) -0.04101(11) 0.0703(6) Uani 1 1 d . . . . .
H13 H 0.0326 -0.1182 -0.0750 0.084 Uiso 1 1 calc R . . . .
C14 C 0.03124(11) -0.14524(16) 0.00742(12) 0.0733(6) Uani 1 1 d . . . . .
H14 H -0.0061 -0.1002 0.0066 0.088 Uiso 1 1 calc R . . . .
C15 C 0.06300(12) -0.20157(17) 0.05704(11) 0.0733(6) Uani 1 1 d . . . . .
H15 H 0.0466 -0.1955 0.0897 0.088 Uiso 1 1 calc R . . . .
C16 C 0.11931(11) -0.26732(15) 0.05866(9) 0.0629(5) Uani 1 1 d . . . . .
H16 H 0.1405 -0.3052 0.0925 0.075 Uiso 1 1 calc R . . . .
C17 C 0.32471(13) -0.4221(2) -0.06865(12) 0.0878(7) Uani 1 1 d . . . . .
H17A H 0.2893 -0.4402 -0.1057 0.132 Uiso 1 1 calc GR . . . .
H17B H 0.3628 -0.4719 -0.0576 0.132 Uiso 1 1 calc GR . . . .
H17C H 0.3459 -0.3582 -0.0725 0.132 Uiso 1 1 calc GR . . . .
O5 O 0.47875(6) 0.28339(9) 0.20184(5) 0.0476(3) Uani 1 1 d . . . . .
O6 O 0.45622(7) 0.13470(9) 0.31798(5) 0.0531(3) Uani 1 1 d . . . . .
C35 C 0.44082(9) 0.16399(12) 0.25735(7) 0.0441(4) Uani 1 1 d . . . . .
C36 C 0.36012(10) 0.14470(14) 0.22394(8) 0.0541(4) Uani 1 1 d . . . . .
H36A H 0.3507 0.1600 0.1824 0.065 Uiso 1 1 calc R . . . .
H36B H 0.3300 0.1890 0.2390 0.065 Uiso 1 1 calc R . . . .
C37 C 0.33849(12) 0.03633(15) 0.23017(10) 0.0697(6) Uani 1 1 d . . . . .
H37A H 0.2861 0.0278 0.2111 0.084 Uiso 1 1 calc R . . . .
H37B H 0.3642 -0.0080 0.2111 0.084 Uiso 1 1 calc R . . . .
C38 C 0.35809(13) 0.01023(16) 0.29506(10) 0.0758(6) Uani 1 1 d . . . . .
H38A H 0.3282 0.0493 0.3131 0.091 Uiso 1 1 calc R . . . .
H38B H 0.3483 -0.0602 0.2994 0.091 Uiso 1 1 calc R . . . .
C39 C 0.43774(13) 0.03202(14) 0.32526(9) 0.0684(6) Uani 1 1 d . . . . .
H39A H 0.4495 0.0174 0.3671 0.082 Uiso 1 1 calc R . . . .
H39B H 0.4673 -0.0117 0.3092 0.082 Uiso 1 1 calc R . . . .
C40 C 0.49369(10) 0.11585(14) 0.22732(8) 0.0544(4) Uani 1 1 d . . . . .
H40A H 0.5269 0.0688 0.2536 0.065 Uiso 1 1 calc R . . . .
H40B H 0.4667 0.0816 0.1911 0.065 Uiso 1 1 calc R . . . .
C41 C 0.53514(10) 0.20600(14) 0.21463(8) 0.0527(4) Uani 1 1 d . . . . .
C42 C 0.58956(10) 0.24411(16) 0.27255(8) 0.0623(5) Uani 1 1 d . . . . .
H42A H 0.6237 0.2921 0.2652 0.075 Uiso 1 1 calc R . . . .
H42B H 0.6169 0.1893 0.2962 0.075 Uiso 1 1 calc R . . . .
C43 C 0.53848(9) 0.29420(15) 0.30282(8) 0.0540(4) Uani 1 1 d . . . . .
H43A H 0.5493 0.3651 0.3096 0.065 Uiso 1 1 calc R . . . .
H43B H 0.5420 0.2620 0.3401 0.065 Uiso 1 1 calc R . . . .
C44 C 0.46238(9) 0.27738(12) 0.25670(7) 0.0422(4) Uani 1 1 d . . . . .
C45 C 0.40464(9) 0.35176(12) 0.25853(7) 0.0428(4) Uani 1 1 d . . . . .
C46 C 0.38995(10) 0.36817(13) 0.31128(8) 0.0536(4) Uani 1 1 d . . . . .
H46 H 0.4176 0.3347 0.3453 0.064 Uiso 1 1 calc R . . . .
C47 C 0.33509(11) 0.43326(14) 0.31427(9) 0.0626(5) Uani 1 1 d . . . . .
H47 H 0.3257 0.4428 0.3499 0.075 Uiso 1 1 calc R . . . .
C48 C 0.29429(11) 0.48401(14) 0.26434(9) 0.0599(5) Uani 1 1 d . . . . .
H48 H 0.2572 0.5277 0.2661 0.072 Uiso 1 1 calc R . . . .
C49 C 0.30863(10) 0.46975(14) 0.21193(9) 0.0582(5) Uani 1 1 d . . . . .
H49 H 0.2816 0.5046 0.1783 0.070 Uiso 1 1 calc R . . . .
C50 C 0.36318(9) 0.40373(13) 0.20876(7) 0.0507(4) Uani 1 1 d . . . . .
H50 H 0.3721 0.3942 0.1729 0.061 Uiso 1 1 calc R . . . .
C51 C 0.56492(11) 0.19457(17) 0.16336(9) 0.0683(6) Uani 1 1 d . . . . .
H51A H 0.5255 0.1780 0.1282 0.102 Uiso 1 1 calc GR . . . .
H51B H 0.6010 0.1420 0.1718 0.102 Uiso 1 1 calc GR . . . .
H51C H 0.5873 0.2564 0.1574 0.102 Uiso 1 1 calc GR . . . .
O3 O 0.26228(6) 0.15627(9) 0.04884(5) 0.0532(3) Uani 1 1 d . . . . .
O4 O 0.30689(7) 0.00063(9) -0.05510(5) 0.0507(3) Uani 1 1 d . . . . .
C18 C 0.31297(9) 0.03510(12) 0.00321(7) 0.0437(4) Uani 1 1 d . . . . .
C19 C 0.39176(10) 0.02162(14) 0.04353(8) 0.0548(4) Uani 1 1 d . . . . .
H19A H 0.3946 0.0395 0.0837 0.066 Uiso 1 1 calc R . . . .
H19B H 0.4237 0.0666 0.0309 0.066 Uiso 1 1 calc R . . . .
C20 C 0.41853(12) -0.08580(16) 0.04265(10) 0.0719(6) Uani 1 1 d . . . . .
H20A H 0.4700 -0.0905 0.0659 0.086 Uiso 1 1 calc R . . . .
H20B H 0.3908 -0.1304 0.0598 0.086 Uiso 1 1 calc R . . . .
C21 C 0.40847(12) -0.11627(16) -0.02067(10) 0.0747(6) Uani 1 1 d . . . . .
H21A H 0.4401 -0.0760 -0.0365 0.090 Uiso 1 1 calc R . . . .
H21B H 0.4221 -0.1861 -0.0220 0.090 Uiso 1 1 calc R . . . .
C22 C 0.32995(12) -0.10159(14) -0.05727(9) 0.0647(5) Uani 1 1 d . . . . .
H22A H 0.3240 -0.1197 -0.0980 0.078 Uiso 1 1 calc R . . . .
H22B H 0.2990 -0.1455 -0.0429 0.078 Uiso 1 1 calc R . . . .
C23 C 0.25575(10) -0.01302(15) 0.02865(8) 0.0569(5) Uani 1 1 d . . . . .
H23A H 0.2269 -0.0636 0.0021 0.068 Uiso 1 1 calc R . . . .
H23B H 0.2794 -0.0431 0.0670 0.068 Uiso 1 1 calc R . . . .
C24 C 0.20833(10) 0.07598(15) 0.03372(8) 0.0565(5) Uani 1 1 d . . . . .
C25 C 0.28747(9) 0.14755(13) -0.00183(7) 0.0436(4) Uani 1 1 d . . . . .
C26 C 0.21556(9) 0.15790(15) -0.05345(8) 0.0553(4) Uani 1 1 d . . . . .
H26A H 0.2033 0.2277 -0.0631 0.066 Uiso 1 1 calc R . . . .
H26B H 0.2185 0.1232 -0.0885 0.066 Uiso 1 1 calc R . . . .
C27 C 0.15997(10) 0.10771(17) -0.02809(9) 0.0661(5) Uani 1 1 d . . . . .
H27A H 0.1221 0.1545 -0.0259 0.079 Uiso 1 1 calc R . . . .
H27B H 0.1370 0.0502 -0.0516 0.079 Uiso 1 1 calc R . . . .
C28 C 0.34530(9) 0.22375(12) -0.00019(7) 0.0454(4) Uani 1 1 d . . . . .
C29 C 0.36591(11) 0.24092(14) -0.05018(8) 0.0591(5) Uani 1 1 d . . . . .
H29 H 0.3417 0.2074 -0.0851 0.071 Uiso 1 1 calc R . . . .
C30 C 0.42197(12) 0.30714(15) -0.04893(10) 0.0706(6) Uani 1 1 d . . . . .
H30 H 0.4358 0.3170 -0.0826 0.085 Uiso 1 1 calc R . . . .
C31 C 0.45720(11) 0.35830(15) 0.00230(10) 0.0697(6) Uani 1 1 d . . . . .
H31 H 0.4950 0.4028 0.0034 0.084 Uiso 1 1 calc R . . . .
C32 C 0.43644(11) 0.34346(15) 0.05185(10) 0.0662(5) Uani 1 1 d . . . . .
H32 H 0.4597 0.3790 0.0863 0.079 Uiso 1 1 calc R . . . .
C33 C 0.38132(10) 0.27616(14) 0.05107(8) 0.0550(4) Uani 1 1 d . . . . .
H33 H 0.3683 0.2659 0.0851 0.066 Uiso 1 1 calc R . . . .
C34 C 0.17002(12) 0.06769(19) 0.08021(9) 0.0769(6) Uani 1 1 d . . . . .
H34A H 0.2055 0.0526 0.1178 0.115 Uiso 1 1 calc GR . . . .
H34B H 0.1340 0.0151 0.0695 0.115 Uiso 1 1 calc GR . . . .
H34C H 0.1462 0.1301 0.0828 0.115 Uiso 1 1 calc GR . . . .
O7 O 0.01556(7) -0.03109(10) 0.29400(5) 0.0576(3) Uani 1 1 d . . . . .
O8 O 0.06582(7) 0.12164(9) 0.19175(5) 0.0577(3) Uani 1 1 d . . . . .
C52 C 0.06821(10) 0.09065(13) 0.24990(7) 0.0498(4) Uani 1 1 d . . . . .
C53 C 0.14475(10) 0.10977(15) 0.29325(9) 0.0614(5) Uani 1 1 d . . . . .
H53A H 0.1449 0.0936 0.3330 0.074 Uiso 1 1 calc R . . . .
H53B H 0.1799 0.0663 0.2836 0.074 Uiso 1 1 calc R . . . .
C54 C 0.16797(12) 0.21865(16) 0.29124(10) 0.0761(6) Uani 1 1 d . . . . .
H54A H 0.1368 0.2620 0.3058 0.091 Uiso 1 1 calc R . . . .
H54B H 0.2183 0.2273 0.3164 0.091 Uiso 1 1 calc R . . . .
C55 C 0.16155(13) 0.24693(17) 0.22823(11) 0.0804(7) Uani 1 1 d . . . . .
H55A H 0.1723 0.3177 0.2263 0.096 Uiso 1 1 calc R . . . .
H55B H 0.1970 0.2090 0.2153 0.096 Uiso 1 1 calc R . . . .
C56 C 0.08534(13) 0.22514(15) 0.18831(10) 0.0707(6) Uani 1 1 d . . . . .
H56A H 0.0506 0.2675 0.1993 0.085 Uiso 1 1 calc R . . . .
H56B H 0.0823 0.2410 0.1478 0.085 Uiso 1 1 calc R . . . .
C57 C 0.00613(10) 0.13659(15) 0.27032(9) 0.0622(5) Uani 1 1 d . . . . .
H57A H 0.0258 0.1688 0.3086 0.075 Uiso 1 1 calc R . . . .
H57B H -0.0222 0.1851 0.2419 0.075 Uiso 1 1 calc R . . . .
C58 C -0.04046(10) 0.04583(16) 0.27392(9) 0.0606(5) Uani 1 1 d . . . . .
C59 C -0.08240(11) 0.00993(17) 0.21132(9) 0.0698(6) Uani 1 1 d . . . . .
H59A H -0.1040 0.0658 0.1856 0.084 Uiso 1 1 calc R . . . .
H59B H -0.1208 -0.0372 0.2116 0.084 Uiso 1 1 calc R . . . .
C60 C -0.02181(10) -0.04092(15) 0.19204(8) 0.0580(5) Uani 1 1 d . . . . .
H60A H -0.0163 -0.0096 0.1569 0.070 Uiso 1 1 calc R . . . .
H60B H -0.0316 -0.1119 0.1846 0.070 Uiso 1 1 calc R . . . .
C61 C 0.04643(9) -0.02336(13) 0.24647(7) 0.0486(4) Uani 1 1 d . . . . .
C62 C 0.10774(9) -0.09695(13) 0.25378(8) 0.0506(4) Uani 1 1 d . . . . .
C63 C 0.13929(11) -0.10777(15) 0.20919(9) 0.0632(5) Uani 1 1 d . . . . .
H63 H 0.1217 -0.0700 0.1748 0.076 Uiso 1 1 calc R . . . .
C64 C 0.19682(12) -0.17422(17) 0.21526(11) 0.0738(6) Uani 1 1 d . . . . .
H64 H 0.2179 -0.1805 0.1852 0.089 Uiso 1 1 calc R . . . .
C65 C 0.22252(12) -0.23066(16) 0.26582(12) 0.0762(7) Uani 1 1 d . . . . .
H65 H 0.2608 -0.2758 0.2699 0.091 Uiso 1 1 calc R . . . .
C66 C 0.19183(12) -0.22041(16) 0.31025(11) 0.0749(6) Uani 1 1 d . . . . .
H66 H 0.2095 -0.2585 0.3445 0.090 Uiso 1 1 calc R . . . .
C67 C 0.13479(11) -0.15385(15) 0.30444(9) 0.0623(5) Uani 1 1 d . . . . .
H67 H 0.1144 -0.1473 0.3349 0.075 Uiso 1 1 calc R . . . .
C68 C -0.08463(12) 0.0545(2) 0.31620(11) 0.0851(7) Uani 1 1 d . . . . .
H68A H -0.1073 -0.0089 0.3187 0.128 Uiso 1 1 calc GR . . . .
H68B H -0.1220 0.1047 0.3021 0.128 Uiso 1 1 calc GR . . . .
H68C H -0.0527 0.0731 0.3546 0.128 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
O1 C1 1.436(2) . ?
O1 C4 1.451(2) . ?
O2 C2 1.434(2) . ?
O2 C10 1.442(2) . ?
C1 C2 1.570(2) . ?
C1 C6 1.537(2) . ?
C1 C11 1.501(2) . ?
C2 C3 1.546(3) . ?
C2 C7 1.524(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.528(3) . ?
C4 C5 1.527(3) . ?
C4 C17 1.508(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.538(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.527(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.506(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.499(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.382(2) . ?
C11 C16 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O5 C41 1.455(2) . ?
O5 C44 1.4381(18) . ?
O6 C35 1.4337(18) . ?
O6 C39 1.438(2) . ?
C35 C36 1.522(2) . ?
C35 C40 1.551(2) . ?
C35 C44 1.569(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.523(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.511(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.497(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.522(3) . ?
C41 C42 1.531(2) . ?
C41 C51 1.509(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.538(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.541(2) . ?
C44 C45 1.497(2) . ?
C45 C46 1.388(2) . ?
C45 C50 1.387(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(2) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O3 C24 1.453(2) . ?
O3 C25 1.4380(18) . ?
O4 C18 1.4318(18) . ?
O4 C22 1.439(2) . ?
C18 C19 1.524(2) . ?
C18 C23 1.548(2) . ?
C18 C25 1.570(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.524(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.514(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.496(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.522(3) . ?
C24 C27 1.532(3) . ?
C24 C34 1.512(2) . ?
C25 C26 1.537(2) . ?
C25 C28 1.495(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.533(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.386(2) . ?
C28 C33 1.387(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O7 C58 1.453(2) . ?
O7 C61 1.436(2) . ?
O8 C52 1.432(2) . ?
O8 C56 1.439(2) . ?
C52 C53 1.526(2) . ?
C52 C57 1.546(3) . ?
C52 C61 1.572(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.524(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.514(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.499(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.522(3) . ?
C58 C59 1.531(3) . ?
C58 C68 1.509(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.534(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.542(2) . ?
C61 C62 1.498(2) . ?
C62 C63 1.385(3) . ?
C62 C67 1.380(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.386(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.373(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.381(3) . ?
C67 H67 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 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
C1 O1 C4 97.69(13) . . ?
C2 O2 C10 113.66(14) . . ?
O1 C1 C2 101.18(14) . . ?
O1 C1 C6 101.72(14) . . ?
O1 C1 C11 111.24(13) . . ?
C6 C1 C2 109.52(14) . . ?
C11 C1 C2 116.17(14) . . ?
C11 C1 C6 115.16(15) . . ?
O2 C2 C1 107.55(13) . . ?
O2 C2 C3 113.46(15) . . ?
O2 C2 C7 109.38(15) . . ?
C3 C2 C1 100.59(14) . . ?
C7 C2 C1 112.61(14) . . ?
C7 C2 C3 112.93(15) . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 C2 102.80(15) . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
O1 C4 C3 101.38(14) . . ?
O1 C4 C5 102.08(16) . . ?
O1 C4 C17 109.82(17) . . ?
C5 C4 C3 109.38(18) . . ?
C17 C4 C3 115.79(19) . . ?
C17 C4 C5 116.43(19) . . ?
C4 C5 H5A 111.4 . . ?
C4 C5 H5B 111.4 . . ?
C4 C5 C6 102.04(15) . . ?
H5A C5 H5B 109.2 . . ?
C6 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
C1 C6 C5 101.90(15) . . ?
C1 C6 H6A 111.4 . . ?
C1 C6 H6B 111.4 . . ?
C5 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
H6A C6 H6B 109.3 . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
C2 C7 C8 111.33(15) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.40(17) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.87(18) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
O2 C10 C9 111.45(17) . . ?
O2 C10 H10A 109.3 . . ?
O2 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C1 121.86(17) . . ?
C12 C11 C16 118.23(18) . . ?
C16 C11 C1 119.89(16) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C44 O5 C41 97.46(11) . . ?
C35 O6 C39 113.58(13) . . ?
O6 C35 C36 109.52(14) . . ?
O6 C35 C40 113.19(14) . . ?
O6 C35 C44 107.51(12) . . ?
C36 C35 C40 113.12(14) . . ?
C36 C35 C44 112.65(14) . . ?
C40 C35 C44 100.50(13) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 111.85(16) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 C36 109.28(17) . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 C37 109.55(18) . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
O6 C39 C38 112.30(16) . . ?
O6 C39 H39A 109.1 . . ?
O6 C39 H39B 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C35 C40 H40A 111.2 . . ?
C35 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C41 C40 C35 102.80(14) . . ?
C41 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
O5 C41 C40 101.66(13) . . ?
O5 C41 C42 101.76(14) . . ?
O5 C41 C51 110.30(15) . . ?
C40 C41 C42 109.49(16) . . ?
C51 C41 C40 115.73(16) . . ?
C51 C41 C42 116.02(16) . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
C41 C42 C43 102.27(14) . . ?
H42A C42 H42B 109.2 . . ?
C43 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C42 C43 C44 101.65(13) . . ?
H43A C43 H43B 109.3 . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
O5 C44 C35 101.30(12) . . ?
O5 C44 C43 102.20(13) . . ?
O5 C44 C45 111.33(13) . . ?
C43 C44 C35 109.05(13) . . ?
C45 C44 C35 116.05(13) . . ?
C45 C44 C43 115.17(14) . . ?
C46 C45 C44 119.52(14) . . ?
C50 C45 C44 122.44(15) . . ?
C50 C45 C46 118.02(16) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.29(17) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.91(18) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.66(18) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.47(17) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.65(17) . . ?
C49 C50 H50 119.7 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C25 O3 C24 97.63(12) . . ?
C18 O4 C22 113.98(13) . . ?
O4 C18 C19 109.60(14) . . ?
O4 C18 C23 113.22(14) . . ?
O4 C18 C25 107.69(12) . . ?
C19 C18 C23 112.82(14) . . ?
C19 C18 C25 112.56(14) . . ?
C23 C18 C25 100.61(13) . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 111.92(15) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 C19 109.14(17) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 109.56(18) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O4 C22 C21 111.54(16) . . ?
O4 C22 H22A 109.3 . . ?
O4 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C18 C23 H23A 111.2 . . ?
C18 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 C18 102.80(14) . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
O3 C24 C23 101.43(13) . . ?
O3 C24 C27 101.71(15) . . ?
O3 C24 C34 110.11(16) . . ?
C23 C24 C27 109.58(16) . . ?
C34 C24 C23 116.11(18) . . ?
C34 C24 C27 115.92(17) . . ?
O3 C25 C18 101.04(13) . . ?
O3 C25 C26 102.16(13) . . ?
O3 C25 C28 111.37(13) . . ?
C26 C25 C18 109.03(14) . . ?
C28 C25 C18 115.91(14) . . ?
C28 C25 C26 115.51(14) . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
C27 C26 C25 101.83(14) . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
C24 C27 C26 102.33(14) . . ?
C24 C27 H27A 111.3 . . ?
C24 C27 H27B 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C29 C28 C25 119.91(15) . . ?
C29 C28 C33 118.36(17) . . ?
C33 C28 C25 121.69(15) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.04(18) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.78(19) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.59(19) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.39(18) . . ?
C32 C33 H33 119.8 . . ?
C24 C34 H34A 109.5 . . ?
C24 C34 H34B 109.5 . . ?
C24 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C61 O7 C58 97.74(13) . . ?
C52 O8 C56 113.70(14) . . ?
O8 C52 C53 109.73(15) . . ?
O8 C52 C57 113.31(15) . . ?
O8 C52 C61 107.56(13) . . ?
C53 C52 C57 113.07(15) . . ?
C53 C52 C61 112.32(15) . . ?
C57 C52 C61 100.46(14) . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 111.47(17) . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 C53 109.57(18) . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 C54 109.85(19) . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
O8 C56 C55 111.63(18) . . ?
O8 C56 H56A 109.3 . . ?
O8 C56 H56B 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C52 C57 H57A 111.2 . . ?
C52 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 C52 103.03(15) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O7 C58 C57 101.19(14) . . ?
O7 C58 C59 101.95(16) . . ?
O7 C58 C68 110.23(17) . . ?
C57 C58 C59 109.36(17) . . ?
C68 C58 C57 116.01(19) . . ?
C68 C58 C59 116.12(18) . . ?
C58 C59 H59A 111.3 . . ?
C58 C59 H59B 111.3 . . ?
C58 C59 C60 102.38(15) . . ?
H59A C59 H59B 109.2 . . ?
C60 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
C59 C60 H60A 111.4 . . ?
C59 C60 H60B 111.4 . . ?
C59 C60 C61 101.72(15) . . ?
H60A C60 H60B 109.3 . . ?
C61 C60 H60A 111.4 . . ?
C61 C60 H60B 111.4 . . ?
O7 C61 C52 101.36(14) . . ?
O7 C61 C60 101.58(14) . . ?
O7 C61 C62 111.31(14) . . ?
C60 C61 C52 109.38(14) . . ?
C62 C61 C52 116.21(14) . . ?
C62 C61 C60 115.15(15) . . ?
C63 C62 C61 119.64(16) . . ?
C67 C62 C61 121.81(17) . . ?
C67 C62 C63 118.55(18) . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(2) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.8(2) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.4(2) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 C66 120.6(2) . . ?
C62 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C58 C68 H68A 109.5 . . ?
C58 C68 H68B 109.5 . . ?
C58 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

